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 3o4o_1_C DATA FIRST_RESID 15 DATA SEQUENCE cRFRGRHYKR EFRLEGEPVA LRcPQVPYWL WASVSPRINL TWHKNDSART DATA SEQUENCE VPGEEETRMW AQDGALWLLP ALQEDSGTYV cTTRNASYcD KMSIELRVFE DATA SEQUENCE NTDAFLPFIS YPQILTLSTS GVLVcPDLSE FTRDKTDVKI QWYKDSLLLD DATA SEQUENCE KDNEKFLSVR GTTHLLVHDV ALEDAGYYRc VLTFAHEGQQ YNITRSIELR DATA SEQUENCE IKKKKEETIP VIISPLKTIS ASLGSRLTIP cKVFLGTGTP LTTMLWWTAN DATA SEQUENCE DTHIESAYPG GRVTEGPRQE YSENNENYIE VPLIFDPVTR EDLHMDFKcV DATA SEQUENCE VHNTLSFQTL RTTVKE 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 15 c HA 0.000 nan 4.570 nan 0.000 0.325 15 c C 0.000 174.124 174.090 0.057 0.000 1.270 15 c CA 0.000 56.356 56.329 0.045 0.000 1.963 15 c CB 0.000 42.535 42.510 0.043 0.000 2.134 16 R N 0.730 121.257 120.500 0.045 0.000 2.490 16 R HA 0.604 4.944 4.340 0.001 0.000 0.278 16 R C -1.161 175.190 176.300 0.086 0.000 1.069 16 R CA -0.102 56.036 56.100 0.064 0.000 1.080 16 R CB 0.753 31.071 30.300 0.030 0.000 1.030 16 R HN 0.693 nan 8.270 nan 0.000 0.491 17 F N 3.170 123.116 119.950 -0.006 0.000 2.371 17 F HA 0.333 4.861 4.527 0.001 0.000 0.363 17 F C 1.160 176.953 175.800 -0.011 0.000 1.122 17 F CA -0.623 57.374 58.000 -0.005 0.000 1.129 17 F CB 1.161 40.164 39.000 0.005 0.000 1.173 17 F HN 0.630 nan 8.300 nan 0.000 0.489 18 R N 3.257 123.646 120.500 -0.184 0.000 2.073 18 R HA 0.255 4.595 4.340 0.001 0.000 0.229 18 R C 0.625 176.950 176.300 0.041 0.000 1.120 18 R CA 0.729 56.786 56.100 -0.072 0.000 0.967 18 R CB -0.131 30.079 30.300 -0.150 0.000 0.862 18 R HN 0.861 nan 8.270 nan 0.000 0.436 19 G N -0.378 108.411 108.800 -0.018 0.000 2.336 19 G HA2 0.021 3.982 3.960 0.001 0.000 0.300 19 G HA3 0.021 3.982 3.960 0.001 0.000 0.300 19 G C -1.744 173.269 174.900 0.190 0.000 1.375 19 G CA -0.941 44.294 45.100 0.225 0.000 0.885 19 G HN -0.011 nan 8.290 nan 0.000 0.599 20 R N 0.350 120.996 120.500 0.243 0.000 2.357 20 R HA 0.352 4.692 4.340 0.001 0.000 0.296 20 R C -0.523 175.811 176.300 0.057 0.000 1.052 20 R CA -0.529 55.677 56.100 0.177 0.000 0.988 20 R CB 0.439 30.840 30.300 0.167 0.000 1.025 20 R HN 0.726 nan 8.270 nan 0.000 0.469 21 H N 4.342 123.354 119.070 -0.097 0.000 2.848 21 H HA 0.016 4.572 4.556 0.001 0.000 0.317 21 H C 0.569 175.750 175.328 -0.245 0.000 1.046 21 H CA 0.322 56.191 56.048 -0.297 0.000 1.470 21 H CB 0.387 29.962 29.762 -0.312 0.000 1.483 21 H HN 0.597 nan 8.280 nan 0.000 0.548 22 Y N 2.888 122.938 120.300 -0.417 0.000 2.081 22 Y HA -0.186 4.364 4.550 0.001 0.000 0.280 22 Y C 0.786 176.593 175.900 -0.154 0.000 1.163 22 Y CA 1.036 58.997 58.100 -0.232 0.000 1.135 22 Y CB -0.818 37.512 38.460 -0.218 0.000 0.970 22 Y HN 0.465 nan 8.280 nan 0.000 0.498 23 K N 2.250 122.724 120.400 0.124 0.000 2.262 23 K HA 0.294 4.614 4.320 0.001 0.000 0.288 23 K C -0.511 176.143 176.600 0.091 0.000 1.090 23 K CA -0.329 56.074 56.287 0.192 0.000 0.918 23 K CB 0.658 33.331 32.500 0.288 0.000 1.139 23 K HN 0.182 nan 8.250 nan 0.000 0.462 24 R N 2.086 122.579 120.500 -0.013 0.000 2.726 24 R HA 0.119 4.460 4.340 0.001 0.000 0.272 24 R C -0.317 175.746 176.300 -0.396 0.000 1.097 24 R CA -0.206 55.753 56.100 -0.235 0.000 1.198 24 R CB 0.512 30.598 30.300 -0.358 0.000 1.114 24 R HN 0.677 nan 8.270 nan 0.000 0.550 25 E N 1.820 121.679 120.200 -0.569 0.000 2.325 25 E HA 0.156 4.507 4.350 0.001 0.000 0.248 25 E C -1.242 175.086 176.600 -0.453 0.000 0.912 25 E CA -0.253 55.904 56.400 -0.406 0.000 0.782 25 E CB 0.978 30.540 29.700 -0.230 0.000 1.264 25 E HN 0.333 nan 8.360 nan 0.000 0.417 26 F N 3.011 123.006 119.950 0.075 0.000 2.451 26 F HA 0.294 4.822 4.527 0.001 0.000 0.356 26 F C 0.950 176.860 175.800 0.185 0.000 1.178 26 F CA -0.713 57.400 58.000 0.189 0.000 1.210 26 F CB 0.148 39.391 39.000 0.406 0.000 1.504 26 F HN 0.053 nan 8.300 nan 0.000 0.598 27 R N 1.914 122.528 120.500 0.190 0.000 2.608 27 R HA 0.639 4.980 4.340 0.001 0.000 0.255 27 R C -0.274 176.126 176.300 0.166 0.000 1.086 27 R CA -1.040 55.141 56.100 0.135 0.000 1.125 27 R CB 1.257 31.561 30.300 0.007 0.000 1.193 27 R HN 0.505 nan 8.270 nan 0.000 0.553 28 L N 0.612 121.892 121.223 0.096 0.000 2.375 28 L HA 0.311 4.651 4.340 0.001 0.000 0.268 28 L C 0.859 177.714 176.870 -0.025 0.000 1.058 28 L CA -0.617 54.259 54.840 0.059 0.000 0.803 28 L CB 1.132 43.220 42.059 0.048 0.000 1.212 28 L HN 0.556 nan 8.230 nan 0.000 0.451 29 E N 0.591 120.756 120.200 -0.057 0.000 2.408 29 E HA 0.181 4.531 4.350 0.001 0.000 0.259 29 E C 0.784 177.343 176.600 -0.068 0.000 1.110 29 E CA 0.655 57.006 56.400 -0.082 0.000 0.929 29 E CB 0.548 30.190 29.700 -0.097 0.000 0.971 29 E HN 0.756 nan 8.360 nan 0.000 0.438 30 G N 2.215 110.965 108.800 -0.083 0.000 2.198 30 G HA2 -0.293 3.668 3.960 0.001 0.000 0.260 30 G HA3 -0.293 3.668 3.960 0.001 0.000 0.260 30 G C -0.388 174.421 174.900 -0.153 0.000 1.025 30 G CA 0.818 45.871 45.100 -0.078 0.000 0.769 30 G HN 0.661 nan 8.290 nan 0.000 0.507 31 E N -1.121 118.955 120.200 -0.207 0.000 2.392 31 E HA 0.608 4.958 4.350 0.001 0.000 0.279 31 E C -3.108 173.318 176.600 -0.290 0.000 0.964 31 E CA -2.513 53.722 56.400 -0.275 0.000 0.777 31 E CB 2.055 31.677 29.700 -0.130 0.000 1.249 31 E HN 0.077 nan 8.360 nan 0.000 0.449 32 P HA 0.032 nan 4.420 nan 0.000 0.269 32 P C -0.454 176.681 177.300 -0.274 0.000 1.211 32 P CA -0.198 62.687 63.100 -0.358 0.000 0.781 32 P CB 0.710 32.043 31.700 -0.611 0.000 0.877 33 V N 0.287 120.065 119.914 -0.226 0.000 3.012 33 V HA 0.659 4.780 4.120 0.001 0.000 0.307 33 V C -0.610 175.252 176.094 -0.387 0.000 1.166 33 V CA -0.764 61.399 62.300 -0.228 0.000 0.974 33 V CB 2.255 33.918 31.823 -0.266 0.000 1.040 33 V HN 0.744 nan 8.190 nan 0.000 0.428 34 A N 4.307 126.831 122.820 -0.493 0.000 2.569 34 A HA 0.734 5.055 4.320 0.001 0.000 0.282 34 A C -1.380 175.767 177.584 -0.728 0.000 1.165 34 A CA -0.395 51.113 52.037 -0.882 0.000 0.747 34 A CB 0.640 18.924 19.000 -1.192 0.000 1.215 34 A HN 0.571 nan 8.150 nan 0.000 0.431 35 L N 2.354 123.098 121.223 -0.799 0.000 2.282 35 L HA 0.408 4.748 4.340 0.001 0.000 0.287 35 L C 0.759 177.236 176.870 -0.655 0.000 1.075 35 L CA 0.212 54.608 54.840 -0.740 0.000 0.839 35 L CB -0.090 41.411 42.059 -0.930 0.000 1.219 35 L HN 0.793 nan 8.230 nan 0.000 0.434 36 R N 1.787 122.053 120.500 -0.389 0.000 2.340 36 R HA 0.203 4.543 4.340 0.001 0.000 0.300 36 R C -0.088 176.231 176.300 0.031 0.000 1.069 36 R CA -0.339 55.694 56.100 -0.113 0.000 0.984 36 R CB 0.779 30.999 30.300 -0.133 0.000 1.003 36 R HN 0.732 nan 8.270 nan 0.000 0.459 37 c N 7.463 126.291 118.600 0.381 0.000 2.437 37 c HA 0.054 4.624 4.570 0.001 0.000 0.399 37 c C -1.998 172.023 174.090 -0.116 0.000 1.478 37 c CA -1.290 55.142 56.329 0.171 0.000 1.538 37 c CB -0.532 41.896 42.510 -0.137 0.000 2.506 37 c HN 0.606 nan 8.230 nan 0.000 0.603 38 P HA 0.124 nan 4.420 nan 0.000 0.267 38 P C 0.091 177.285 177.300 -0.176 0.000 1.209 38 P CA 0.638 63.553 63.100 -0.308 0.000 0.763 38 P CB 0.333 31.907 31.700 -0.210 0.000 0.816 39 Q N 1.081 120.794 119.800 -0.145 0.000 2.296 39 Q HA -0.275 4.065 4.340 0.001 0.000 0.221 39 Q C 0.404 176.220 176.000 -0.306 0.000 0.802 39 Q CA 0.866 56.575 55.803 -0.157 0.000 1.355 39 Q CB -1.094 27.639 28.738 -0.009 0.000 1.820 39 Q HN 0.252 nan 8.270 nan 0.000 0.594 40 V N -0.057 119.673 119.914 -0.307 0.000 2.300 40 V HA 0.099 4.220 4.120 0.001 0.000 0.241 40 V C -1.410 174.469 176.094 -0.358 0.000 1.034 40 V CA 1.920 64.055 62.300 -0.275 0.000 1.021 40 V CB -0.551 31.146 31.823 -0.209 0.000 0.662 40 V HN 0.400 nan 8.190 nan 0.000 0.458 41 P HA 0.361 nan 4.420 nan 0.000 0.288 41 P C -1.580 175.465 177.300 -0.426 0.000 1.300 41 P CA -0.373 62.603 63.100 -0.207 0.000 0.910 41 P CB 1.467 33.273 31.700 0.176 0.000 1.256 42 Y N -2.909 117.512 120.300 0.202 0.000 2.768 42 Y HA 0.280 4.830 4.550 0.001 0.000 0.249 42 Y C 0.314 176.374 175.900 0.267 0.000 1.146 42 Y CA -0.749 57.460 58.100 0.183 0.000 1.171 42 Y CB -0.194 38.354 38.460 0.147 0.000 1.249 42 Y HN 0.452 nan 8.280 nan 0.000 0.567 43 W N 0.115 121.488 121.300 0.121 0.000 2.323 43 W HA -0.299 4.362 4.660 0.001 0.000 0.261 43 W C -0.780 175.795 176.519 0.093 0.000 1.029 43 W CA 0.126 57.410 57.345 -0.103 0.000 0.499 43 W CB -1.264 28.116 29.460 -0.134 0.000 2.045 43 W HN 0.108 nan 8.180 nan 0.000 1.374 44 L N 1.067 122.562 121.223 0.453 0.000 2.574 44 L HA -0.001 4.339 4.340 0.001 0.000 0.281 44 L C 0.576 177.726 176.870 0.466 0.000 1.212 44 L CA 0.992 56.061 54.840 0.383 0.000 1.082 44 L CB -0.625 41.619 42.059 0.308 0.000 1.362 44 L HN 0.068 nan 8.230 nan 0.000 0.451 45 W N 2.048 123.346 121.300 -0.005 0.000 2.987 45 W HA 0.413 5.073 4.660 0.001 0.000 0.441 45 W C 1.315 177.809 176.519 -0.042 0.000 0.853 45 W CA -0.522 56.770 57.345 -0.087 0.000 2.222 45 W CB -0.350 28.946 29.460 -0.272 0.000 1.139 45 W HN 0.609 nan 8.180 nan 0.000 0.819 46 A N -0.063 122.857 122.820 0.167 0.000 1.855 46 A HA -0.100 4.221 4.320 0.001 0.000 0.215 46 A C 1.537 179.141 177.584 0.033 0.000 1.191 46 A CA 1.207 53.299 52.037 0.093 0.000 0.613 46 A CB -0.541 18.509 19.000 0.083 0.000 0.829 46 A HN 0.006 nan 8.150 nan 0.000 0.442 47 S N -0.319 115.388 115.700 0.011 0.000 3.036 47 S HA 0.421 4.891 4.470 0.001 0.000 0.301 47 S C 0.217 174.731 174.600 -0.143 0.000 1.205 47 S CA -0.127 58.047 58.200 -0.044 0.000 0.999 47 S CB 0.849 64.037 63.200 -0.021 0.000 1.337 47 S HN 0.262 nan 8.310 nan 0.000 0.515 48 V N 1.467 121.283 119.914 -0.164 0.000 3.213 48 V HA 0.087 4.207 4.120 0.001 0.000 0.260 48 V C 0.821 176.787 176.094 -0.214 0.000 1.663 48 V CA 0.124 62.239 62.300 -0.307 0.000 1.026 48 V CB 0.553 32.124 31.823 -0.421 0.000 0.874 48 V HN 0.598 nan 8.190 nan 0.000 0.410 49 S N 2.010 117.640 115.700 -0.117 0.000 2.549 49 S HA 0.111 4.581 4.470 0.001 0.000 0.278 49 S C -2.159 172.378 174.600 -0.106 0.000 1.344 49 S CA -0.068 58.081 58.200 -0.084 0.000 1.025 49 S CB -0.144 63.026 63.200 -0.050 0.000 0.851 49 S HN 0.386 nan 8.310 nan 0.000 0.530 50 P HA -0.184 nan 4.420 nan 0.000 0.033 50 P C -0.175 177.043 177.300 -0.137 0.000 0.583 50 P CA 0.858 63.901 63.100 -0.096 0.000 1.041 50 P CB -0.445 31.207 31.700 -0.079 0.000 1.871 51 R N 1.786 122.184 120.500 -0.169 0.000 2.861 51 R HA 0.184 4.524 4.340 0.001 0.000 0.268 51 R C 1.108 177.288 176.300 -0.200 0.000 1.027 51 R CA -0.352 55.602 56.100 -0.243 0.000 1.163 51 R CB 0.351 30.470 30.300 -0.301 0.000 1.060 51 R HN 0.356 nan 8.270 nan 0.000 0.483 52 I N 1.853 122.288 120.570 -0.226 0.000 2.519 52 I HA -0.010 4.160 4.170 0.001 0.000 0.287 52 I C 0.535 176.561 176.117 -0.152 0.000 1.047 52 I CA -0.495 60.697 61.300 -0.179 0.000 1.381 52 I CB 0.678 38.580 38.000 -0.163 0.000 1.417 52 I HN 0.407 nan 8.210 nan 0.000 0.540 53 N N 5.900 124.529 118.700 -0.119 0.000 2.356 53 N HA 0.189 4.929 4.740 0.001 0.000 0.252 53 N C -0.790 174.653 175.510 -0.112 0.000 1.241 53 N CA 0.431 53.425 53.050 -0.093 0.000 0.861 53 N CB 0.633 39.079 38.487 -0.069 0.000 1.075 53 N HN 0.411 nan 8.380 nan 0.000 0.461 54 L N 1.304 122.459 121.223 -0.112 0.000 2.526 54 L HA 0.496 4.836 4.340 0.001 0.000 0.263 54 L C -1.217 175.557 176.870 -0.160 0.000 0.943 54 L CA -0.336 54.391 54.840 -0.189 0.000 0.859 54 L CB 1.872 43.796 42.059 -0.225 0.000 1.313 54 L HN 0.715 nan 8.230 nan 0.000 0.406 55 T N -0.469 113.935 114.554 -0.250 0.000 2.957 55 T HA 0.443 4.793 4.350 0.001 0.000 0.336 55 T C -1.404 173.110 174.700 -0.309 0.000 1.462 55 T CA -0.744 61.286 62.100 -0.116 0.000 1.073 55 T CB 1.114 70.024 68.868 0.071 0.000 1.319 55 T HN 0.492 nan 8.240 nan 0.000 0.485 56 W N 1.722 122.948 121.300 -0.124 0.000 2.576 56 W HA 0.637 5.297 4.660 0.000 0.000 0.360 56 W C -0.225 176.116 176.519 -0.297 0.000 1.109 56 W CA -0.151 57.008 57.345 -0.309 0.000 1.237 56 W CB 1.780 31.192 29.460 -0.080 0.000 1.369 56 W HN 1.054 nan 8.180 nan 0.000 0.609 57 H N -0.980 118.286 119.070 0.326 0.000 3.112 57 H HA 0.288 4.844 4.556 0.001 0.000 0.347 57 H C -0.917 174.409 175.328 -0.002 0.000 1.188 57 H CA -1.146 54.982 56.048 0.134 0.000 1.240 57 H CB 1.101 30.909 29.762 0.076 0.000 1.920 57 H HN 0.074 nan 8.280 nan 0.000 0.535 58 K N 0.887 121.249 120.400 -0.063 0.000 2.276 58 K HA 0.043 4.363 4.320 0.001 0.000 0.259 58 K C 1.140 177.676 176.600 -0.106 0.000 1.001 58 K CA -0.146 55.950 56.287 -0.318 0.000 0.927 58 K CB 0.513 32.814 32.500 -0.331 0.000 0.969 58 K HN 0.686 nan 8.250 nan 0.000 0.490 59 N N 1.761 120.383 118.700 -0.131 0.000 2.084 59 N HA -0.198 4.542 4.740 0.001 0.000 0.190 59 N C 0.689 176.177 175.510 -0.036 0.000 1.030 59 N CA 2.342 55.370 53.050 -0.037 0.000 0.849 59 N CB -0.199 38.266 38.487 -0.037 0.000 1.012 59 N HN 0.777 nan 8.380 nan 0.000 0.423 60 D N -1.474 118.888 120.400 -0.064 0.000 2.201 60 D HA 0.051 4.691 4.640 0.001 0.000 0.209 60 D C 0.029 176.304 176.300 -0.042 0.000 0.961 60 D CA 0.387 54.358 54.000 -0.047 0.000 0.861 60 D CB -0.426 40.344 40.800 -0.050 0.000 0.997 60 D HN -0.097 nan 8.370 nan 0.000 0.486 61 S N -0.026 115.639 115.700 -0.058 0.000 2.409 61 S HA 0.548 5.019 4.470 0.001 0.000 0.308 61 S C 0.614 175.211 174.600 -0.006 0.000 1.080 61 S CA -0.327 57.852 58.200 -0.036 0.000 1.081 61 S CB 1.301 64.474 63.200 -0.045 0.000 1.009 61 S HN 0.450 nan 8.310 nan 0.000 0.502 62 A N 4.122 126.941 122.820 -0.003 0.000 1.956 62 A HA 0.021 4.341 4.320 0.001 0.000 0.212 62 A C 2.225 179.808 177.584 -0.001 0.000 1.188 62 A CA 0.112 52.146 52.037 -0.006 0.000 0.675 62 A CB -0.225 18.744 19.000 -0.052 0.000 0.845 62 A HN 0.640 nan 8.150 nan 0.000 0.455 63 R N 2.015 122.516 120.500 0.002 0.000 2.200 63 R HA -0.087 4.253 4.340 0.001 0.000 0.234 63 R C 0.481 176.808 176.300 0.045 0.000 1.127 63 R CA 1.708 57.814 56.100 0.009 0.000 0.989 63 R CB -2.148 28.157 30.300 0.008 0.000 0.869 63 R HN 0.459 nan 8.270 nan 0.000 0.459 64 T N -1.457 113.141 114.554 0.074 0.000 2.908 64 T HA 0.076 4.426 4.350 0.001 0.000 0.325 64 T C 1.432 176.218 174.700 0.144 0.000 1.092 64 T CA 0.029 62.194 62.100 0.108 0.000 1.125 64 T CB 1.176 70.119 68.868 0.124 0.000 1.016 64 T HN -0.053 nan 8.240 nan 0.000 0.550 65 V N 2.250 122.248 119.914 0.141 0.000 3.406 65 V HA 0.074 4.194 4.120 0.001 0.000 0.263 65 V C -0.736 175.475 176.094 0.195 0.000 1.172 65 V CA 0.097 62.487 62.300 0.150 0.000 1.140 65 V CB -1.214 30.682 31.823 0.121 0.000 0.784 65 V HN 0.760 nan 8.190 nan 0.000 0.467 66 P HA 0.111 nan 4.420 nan 0.000 0.230 66 P C 1.271 178.668 177.300 0.162 0.000 1.158 66 P CA 1.371 64.596 63.100 0.209 0.000 0.769 66 P CB -0.087 31.758 31.700 0.242 0.000 0.807 67 G N 1.136 110.034 108.800 0.164 0.000 2.582 67 G HA2 -0.250 3.711 3.960 0.001 0.000 0.288 67 G HA3 -0.250 3.711 3.960 0.001 0.000 0.288 67 G C -0.595 174.390 174.900 0.143 0.000 1.247 67 G CA 0.309 45.495 45.100 0.143 0.000 0.972 67 G HN 0.484 nan 8.290 nan 0.000 0.557 68 E N -0.672 119.597 120.200 0.115 0.000 2.343 68 E HA 0.481 4.832 4.350 0.001 0.000 0.286 68 E C 0.499 177.145 176.600 0.077 0.000 0.915 68 E CA -0.023 56.442 56.400 0.107 0.000 0.784 68 E CB 1.957 31.730 29.700 0.122 0.000 1.251 68 E HN 0.662 nan 8.360 nan 0.000 0.407 69 E N 2.309 122.549 120.200 0.065 0.000 2.005 69 E HA -0.230 4.121 4.350 0.001 0.000 0.198 69 E C 0.315 176.941 176.600 0.043 0.000 1.010 69 E CA 1.961 58.389 56.400 0.046 0.000 0.825 69 E CB 0.308 30.030 29.700 0.036 0.000 0.769 69 E HN 0.553 nan 8.360 nan 0.000 0.456 70 E N -1.038 119.189 120.200 0.045 0.000 3.277 70 E HA 0.044 4.394 4.350 0.001 0.000 0.426 70 E C 1.369 178.001 176.600 0.055 0.000 0.326 70 E CA 1.016 57.441 56.400 0.043 0.000 2.454 70 E CB 0.184 29.906 29.700 0.037 0.000 2.219 70 E HN 0.297 nan 8.360 nan 0.000 0.459 71 T N -1.042 113.546 114.554 0.058 0.000 3.129 71 T HA 0.248 4.598 4.350 0.001 0.000 0.267 71 T C 0.944 175.708 174.700 0.107 0.000 1.018 71 T CA -0.478 61.663 62.100 0.069 0.000 0.903 71 T CB 0.177 69.071 68.868 0.042 0.000 1.067 71 T HN -0.017 nan 8.240 nan 0.000 0.549 72 R N 1.283 121.849 120.500 0.110 0.000 2.064 72 R HA 0.233 4.573 4.340 0.001 0.000 0.228 72 R C 1.146 177.589 176.300 0.239 0.000 1.144 72 R CA 0.808 56.991 56.100 0.138 0.000 0.932 72 R CB -0.706 29.639 30.300 0.075 0.000 0.833 72 R HN 0.446 nan 8.270 nan 0.000 0.429 73 M N 0.184 119.900 119.600 0.192 0.000 2.241 73 M HA 0.188 4.669 4.480 0.001 0.000 0.335 73 M C -0.240 176.282 176.300 0.371 0.000 1.122 73 M CA 0.044 55.463 55.300 0.198 0.000 1.164 73 M CB 0.727 33.391 32.600 0.107 0.000 1.459 73 M HN 0.288 nan 8.290 nan 0.000 0.461 74 W N 0.468 121.836 121.300 0.113 0.000 2.799 74 W HA 0.709 5.370 4.660 0.000 0.000 0.416 74 W C -2.463 174.193 176.519 0.228 0.000 1.108 74 W CA -1.045 56.379 57.345 0.133 0.000 1.169 74 W CB 0.684 30.188 29.460 0.074 0.000 1.471 74 W HN 0.681 nan 8.180 nan 0.000 0.586 75 A N 2.313 125.286 122.820 0.255 0.000 2.363 75 A HA 0.580 4.900 4.320 0.001 0.000 0.296 75 A C -0.626 177.201 177.584 0.406 0.000 1.237 75 A CA -0.456 51.711 52.037 0.217 0.000 0.773 75 A CB 1.313 20.526 19.000 0.354 0.000 1.153 75 A HN 0.673 nan 8.150 nan 0.000 0.473 76 Q N 1.173 121.199 119.800 0.376 0.000 2.225 76 Q HA 0.215 4.555 4.340 0.001 0.000 0.177 76 Q C -0.279 176.013 176.000 0.486 0.000 1.073 76 Q CA -0.117 56.043 55.803 0.595 0.000 1.134 76 Q CB 0.404 29.603 28.738 0.768 0.000 1.210 76 Q HN 0.741 nan 8.270 nan 0.000 0.599 77 D N 0.502 121.135 120.400 0.389 0.000 2.389 77 D HA 0.095 4.736 4.640 0.001 0.000 0.278 77 D C 0.363 176.775 176.300 0.186 0.000 1.398 77 D CA 0.922 55.014 54.000 0.154 0.000 1.090 77 D CB -0.663 39.822 40.800 -0.525 0.000 1.108 77 D HN 0.836 nan 8.370 nan 0.000 0.532 78 G N 0.922 110.006 108.800 0.473 0.000 2.159 78 G HA2 -0.052 3.908 3.960 0.001 0.000 0.256 78 G HA3 -0.052 3.908 3.960 0.001 0.000 0.256 78 G C 0.218 175.378 174.900 0.433 0.000 0.977 78 G CA 0.083 45.443 45.100 0.432 0.000 0.652 78 G HN 1.068 nan 8.290 nan 0.000 0.531 79 A N -0.783 122.261 122.820 0.374 0.000 2.547 79 A HA 0.871 5.191 4.320 0.001 0.000 0.297 79 A C -0.488 176.984 177.584 -0.187 0.000 1.056 79 A CA -0.163 51.898 52.037 0.040 0.000 0.688 79 A CB 1.205 20.029 19.000 -0.294 0.000 1.282 79 A HN 1.811 nan 8.150 nan 0.000 0.400 80 L N -1.073 119.732 121.223 -0.697 0.000 2.325 80 L HA 1.016 5.357 4.340 0.001 0.000 0.279 80 L C -0.962 175.486 176.870 -0.703 0.000 1.054 80 L CA -0.554 53.960 54.840 -0.543 0.000 0.804 80 L CB 0.362 42.096 42.059 -0.541 0.000 1.200 80 L HN 0.629 nan 8.230 nan 0.000 0.436 81 W N 3.252 124.051 121.300 -0.835 0.000 2.655 81 W HA 0.757 5.417 4.660 0.000 0.000 0.358 81 W C -1.107 175.123 176.519 -0.481 0.000 1.100 81 W CA -0.717 56.183 57.345 -0.741 0.000 1.195 81 W CB 1.203 29.981 29.460 -1.136 0.000 1.403 81 W HN 0.288 nan 8.180 nan 0.000 0.589 82 L N 3.443 124.591 121.223 -0.125 0.000 2.475 82 L HA 0.298 4.639 4.340 0.001 0.000 0.253 82 L C -1.236 175.584 176.870 -0.085 0.000 1.483 82 L CA -0.306 54.478 54.840 -0.094 0.000 0.869 82 L CB -0.094 41.869 42.059 -0.159 0.000 1.086 82 L HN 0.147 nan 8.230 nan 0.000 0.514 83 L N 0.352 121.569 121.223 -0.010 0.000 2.298 83 L HA 0.840 5.180 4.340 0.001 0.000 0.284 83 L C -2.371 174.452 176.870 -0.079 0.000 1.013 83 L CA -1.835 52.941 54.840 -0.106 0.000 0.824 83 L CB 0.231 42.249 42.059 -0.068 0.000 1.221 83 L HN 0.054 nan 8.230 nan 0.000 0.418 84 P HA 0.342 nan 4.420 nan 0.000 0.278 84 P C -0.646 176.565 177.300 -0.148 0.000 1.238 84 P CA -0.361 62.581 63.100 -0.263 0.000 0.794 84 P CB 1.403 32.963 31.700 -0.234 0.000 0.955 85 A N 3.704 126.426 122.820 -0.164 0.000 2.409 85 A HA 0.419 4.740 4.320 0.001 0.000 0.267 85 A C 0.262 177.783 177.584 -0.106 0.000 1.127 85 A CA -0.400 51.560 52.037 -0.129 0.000 0.795 85 A CB -0.579 18.331 19.000 -0.150 0.000 1.061 85 A HN 0.496 nan 8.150 nan 0.000 0.502 86 L N 1.939 123.113 121.223 -0.083 0.000 2.343 86 L HA 0.392 4.732 4.340 0.001 0.000 0.275 86 L C 0.787 177.605 176.870 -0.087 0.000 1.056 86 L CA -0.582 54.214 54.840 -0.072 0.000 0.804 86 L CB 1.017 43.048 42.059 -0.046 0.000 1.203 86 L HN 0.831 nan 8.230 nan 0.000 0.440 87 Q N 3.157 122.899 119.800 -0.097 0.000 2.315 87 Q HA -0.062 4.278 4.340 0.001 0.000 0.289 87 Q C 0.715 176.662 176.000 -0.088 0.000 1.044 87 Q CA 1.299 57.031 55.803 -0.119 0.000 0.920 87 Q CB 0.383 29.045 28.738 -0.127 0.000 1.214 87 Q HN 0.823 nan 8.270 nan 0.000 0.392 88 E N 1.581 121.725 120.200 -0.094 0.000 4.146 88 E HA -0.249 4.102 4.350 0.001 0.000 0.388 88 E C -0.401 176.169 176.600 -0.050 0.000 0.536 88 E CA 1.283 57.644 56.400 -0.065 0.000 1.655 88 E CB -1.709 27.963 29.700 -0.046 0.000 1.924 88 E HN 0.805 nan 8.360 nan 0.000 0.422 89 D N 1.838 122.208 120.400 -0.051 0.000 2.310 89 D HA 0.034 4.675 4.640 0.001 0.000 0.212 89 D C 0.118 176.423 176.300 0.008 0.000 0.965 89 D CA 1.243 55.234 54.000 -0.015 0.000 0.879 89 D CB 0.024 40.801 40.800 -0.038 0.000 0.921 89 D HN 0.347 nan 8.370 nan 0.000 0.510 90 S N 0.147 115.814 115.700 -0.056 0.000 2.599 90 S HA 0.376 4.846 4.470 0.001 0.000 0.303 90 S C 0.603 175.205 174.600 0.003 0.000 1.267 90 S CA 0.329 58.494 58.200 -0.059 0.000 1.055 90 S CB 0.865 63.991 63.200 -0.122 0.000 0.790 90 S HN 0.428 nan 8.310 nan 0.000 0.500 91 G N 1.679 110.514 108.800 0.059 0.000 2.323 91 G HA2 0.483 4.443 3.960 0.001 0.000 0.291 91 G HA3 0.483 4.443 3.960 0.001 0.000 0.291 91 G C -1.477 173.494 174.900 0.118 0.000 1.278 91 G CA -0.775 44.344 45.100 0.031 0.000 0.860 91 G HN 0.711 nan 8.290 nan 0.000 0.504 92 T N 0.054 114.594 114.554 -0.023 0.000 2.876 92 T HA 0.731 5.081 4.350 0.001 0.000 0.289 92 T C -1.584 173.101 174.700 -0.025 0.000 1.014 92 T CA -0.237 61.923 62.100 0.100 0.000 0.986 92 T CB 1.626 70.526 68.868 0.053 0.000 1.021 92 T HN 0.457 nan 8.240 nan 0.000 0.458 93 Y N 0.415 120.718 120.300 0.005 0.000 2.576 93 Y HA 0.690 5.240 4.550 0.001 0.000 0.346 93 Y C -0.208 175.775 175.900 0.139 0.000 1.018 93 Y CA -1.357 56.772 58.100 0.048 0.000 1.050 93 Y CB 1.836 40.239 38.460 -0.095 0.000 1.280 93 Y HN 0.561 nan 8.280 nan 0.000 0.474 94 V N -0.889 119.222 119.914 0.329 0.000 2.638 94 V HA 0.661 4.782 4.120 0.001 0.000 0.306 94 V C -0.489 175.539 176.094 -0.109 0.000 1.052 94 V CA -1.041 61.342 62.300 0.138 0.000 0.885 94 V CB 0.938 32.828 31.823 0.112 0.000 0.999 94 V HN 0.978 nan 8.190 nan 0.000 0.424 95 c N 4.567 122.996 118.600 -0.286 0.000 2.480 95 c HA 0.909 5.479 4.570 0.001 0.000 0.358 95 c C 0.898 174.675 174.090 -0.522 0.000 1.309 95 c CA 0.877 56.727 56.329 -0.797 0.000 2.465 95 c CB 0.932 43.064 42.510 -0.629 0.000 2.379 95 c HN 1.339 nan 8.230 nan 0.000 0.642 96 T N 0.451 114.689 114.554 -0.527 0.000 2.912 96 T HA 0.750 5.101 4.350 0.001 0.000 0.299 96 T C -0.875 173.694 174.700 -0.219 0.000 1.052 96 T CA -0.419 61.522 62.100 -0.264 0.000 0.996 96 T CB 1.570 70.362 68.868 -0.126 0.000 1.070 96 T HN 0.881 nan 8.240 nan 0.000 0.465 97 T N 0.407 114.899 114.554 -0.103 0.000 2.952 97 T HA 0.728 5.078 4.350 0.001 0.000 0.305 97 T C -0.969 173.788 174.700 0.095 0.000 1.064 97 T CA -1.133 60.961 62.100 -0.009 0.000 1.008 97 T CB 1.652 70.544 68.868 0.040 0.000 1.078 97 T HN 0.761 nan 8.240 nan 0.000 0.459 98 R N 2.290 122.808 120.500 0.030 0.000 2.575 98 R HA 0.373 4.713 4.340 0.001 0.000 0.292 98 R C -1.303 174.838 176.300 -0.266 0.000 1.246 98 R CA -0.712 55.356 56.100 -0.053 0.000 0.973 98 R CB 1.437 31.703 30.300 -0.057 0.000 1.187 98 R HN 0.650 nan 8.270 nan 0.000 0.478 99 N N 1.212 119.540 118.700 -0.620 0.000 2.437 99 N HA 0.219 4.960 4.740 0.001 0.000 0.259 99 N C 0.969 176.251 175.510 -0.379 0.000 0.983 99 N CA -0.090 52.531 53.050 -0.715 0.000 0.937 99 N CB 1.745 39.358 38.487 -1.457 0.000 1.122 99 N HN 0.615 nan 8.380 nan 0.000 0.499 100 A N 2.561 125.250 122.820 -0.219 0.000 2.023 100 A HA -0.224 4.096 4.320 0.001 0.000 0.223 100 A C 1.887 179.416 177.584 -0.092 0.000 1.180 100 A CA 2.213 54.178 52.037 -0.120 0.000 0.659 100 A CB -0.619 18.325 19.000 -0.093 0.000 0.817 100 A HN 0.658 nan 8.150 nan 0.000 0.466 101 S N -2.283 113.340 115.700 -0.128 0.000 2.522 101 S HA 0.243 4.714 4.470 0.001 0.000 0.227 101 S C 0.341 174.967 174.600 0.042 0.000 0.986 101 S CA 0.788 58.956 58.200 -0.054 0.000 0.929 101 S CB -0.439 62.725 63.200 -0.061 0.000 0.769 101 S HN 0.867 nan 8.310 nan 0.000 0.529 102 Y N -2.563 117.720 120.300 -0.028 0.000 2.689 102 Y HA 0.664 5.215 4.550 0.001 0.000 0.333 102 Y C -1.225 174.652 175.900 -0.037 0.000 1.208 102 Y CA -1.663 56.420 58.100 -0.029 0.000 1.055 102 Y CB 0.968 39.410 38.460 -0.029 0.000 1.304 102 Y HN -0.071 nan 8.280 nan 0.000 0.455 103 c N 2.874 121.730 118.600 0.426 0.000 3.254 103 c HA 0.621 5.191 4.570 0.001 0.000 0.405 103 c C -2.247 171.875 174.090 0.053 0.000 1.027 103 c CA -0.059 56.418 56.329 0.245 0.000 1.192 103 c CB 0.903 43.483 42.510 0.117 0.000 1.567 103 c HN 1.134 nan 8.230 nan 0.000 0.582 104 D N 3.016 123.403 120.400 -0.021 0.000 2.725 104 D HA 0.618 5.258 4.640 0.001 0.000 0.292 104 D C -1.676 174.529 176.300 -0.157 0.000 1.288 104 D CA -0.547 53.393 54.000 -0.100 0.000 0.784 104 D CB 0.776 41.477 40.800 -0.166 0.000 1.308 104 D HN 0.676 nan 8.370 nan 0.000 0.429 105 K N -0.587 119.660 120.400 -0.255 0.000 2.536 105 K HA 0.800 5.120 4.320 0.001 0.000 0.269 105 K C -0.980 175.224 176.600 -0.660 0.000 0.965 105 K CA -0.765 55.303 56.287 -0.366 0.000 0.860 105 K CB 2.888 35.240 32.500 -0.247 0.000 1.423 105 K HN 0.435 nan 8.250 nan 0.000 0.438 106 M N 1.071 120.345 119.600 -0.544 0.000 2.465 106 M HA 0.280 4.761 4.480 0.001 0.000 0.284 106 M C -1.301 174.869 176.300 -0.216 0.000 1.212 106 M CA -0.803 54.186 55.300 -0.518 0.000 0.910 106 M CB 2.695 35.115 32.600 -0.301 0.000 1.725 106 M HN 0.790 nan 8.290 nan 0.000 0.477 107 S N 2.841 118.508 115.700 -0.055 0.000 2.475 107 S HA 0.794 5.265 4.470 0.001 0.000 0.298 107 S C -0.682 173.973 174.600 0.091 0.000 1.119 107 S CA -0.890 57.383 58.200 0.121 0.000 1.085 107 S CB 0.981 64.341 63.200 0.268 0.000 1.028 107 S HN 0.582 nan 8.310 nan 0.000 0.489 108 I N 1.470 122.080 120.570 0.067 0.000 2.354 108 I HA 0.458 4.628 4.170 0.001 0.000 0.292 108 I C 0.422 176.548 176.117 0.015 0.000 0.989 108 I CA -0.558 60.729 61.300 -0.022 0.000 1.188 108 I CB 0.853 38.733 38.000 -0.199 0.000 1.342 108 I HN 0.843 nan 8.210 nan 0.000 0.457 109 E N 6.223 126.420 120.200 -0.004 0.000 2.371 109 E HA 0.610 4.961 4.350 0.001 0.000 0.257 109 E C -1.505 175.017 176.600 -0.129 0.000 1.134 109 E CA -0.448 55.938 56.400 -0.023 0.000 0.919 109 E CB 1.580 31.258 29.700 -0.037 0.000 1.025 109 E HN 0.645 nan 8.360 nan 0.000 0.438 110 L N 1.967 123.120 121.223 -0.117 0.000 2.545 110 L HA 0.515 4.855 4.340 0.001 0.000 0.258 110 L C -1.537 175.234 176.870 -0.166 0.000 0.942 110 L CA -0.548 54.172 54.840 -0.199 0.000 0.855 110 L CB 1.624 43.559 42.059 -0.206 0.000 1.374 110 L HN 0.612 nan 8.230 nan 0.000 0.411 111 R N 3.429 123.796 120.500 -0.222 0.000 2.515 111 R HA 0.581 4.922 4.340 0.001 0.000 0.291 111 R C -1.681 174.411 176.300 -0.348 0.000 1.046 111 R CA -0.688 55.261 56.100 -0.252 0.000 0.914 111 R CB 2.513 32.721 30.300 -0.154 0.000 1.191 111 R HN 0.334 nan 8.270 nan 0.000 0.435 112 V N 5.116 124.801 119.914 -0.381 0.000 2.394 112 V HA 0.464 4.584 4.120 0.001 0.000 0.282 112 V C -0.303 175.491 176.094 -0.501 0.000 1.031 112 V CA -0.367 61.739 62.300 -0.322 0.000 0.881 112 V CB 1.027 32.731 31.823 -0.197 0.000 0.982 112 V HN 0.505 nan 8.190 nan 0.000 0.451 113 F N 1.725 121.567 119.950 -0.179 0.000 2.457 113 F HA 0.465 4.993 4.527 0.001 0.000 0.330 113 F C 0.719 176.203 175.800 -0.526 0.000 1.069 113 F CA -0.721 57.011 58.000 -0.446 0.000 1.009 113 F CB 0.903 39.638 39.000 -0.441 0.000 1.276 113 F HN 0.428 nan 8.300 nan 0.000 0.492 114 E N 0.594 120.388 120.200 -0.675 0.000 2.366 114 E HA -0.000 4.350 4.350 0.001 0.000 0.266 114 E C -0.011 176.414 176.600 -0.291 0.000 1.051 114 E CA -0.356 55.781 56.400 -0.438 0.000 0.884 114 E CB 0.482 29.936 29.700 -0.409 0.000 1.006 114 E HN 0.467 nan 8.360 nan 0.000 0.417 115 N N 2.784 121.413 118.700 -0.119 0.000 2.926 115 N HA 0.003 4.744 4.740 0.001 0.000 0.284 115 N C -1.056 174.458 175.510 0.007 0.000 1.303 115 N CA 0.247 53.274 53.050 -0.038 0.000 1.062 115 N CB -0.023 38.452 38.487 -0.020 0.000 1.389 115 N HN 0.315 nan 8.380 nan 0.000 0.538 116 T N -0.424 114.167 114.554 0.061 0.000 2.882 116 T HA 0.016 4.367 4.350 0.001 0.000 0.287 116 T C 1.246 176.029 174.700 0.138 0.000 0.992 116 T CA -0.637 61.544 62.100 0.135 0.000 1.076 116 T CB 1.893 70.914 68.868 0.256 0.000 0.961 116 T HN 0.176 nan 8.240 nan 0.000 0.490 117 D N 2.620 123.056 120.400 0.060 0.000 2.228 117 D HA -0.154 4.486 4.640 0.001 0.000 0.203 117 D C 2.032 178.331 176.300 -0.003 0.000 0.988 117 D CA 1.449 55.455 54.000 0.011 0.000 0.864 117 D CB -0.090 40.700 40.800 -0.017 0.000 0.928 117 D HN 0.597 nan 8.370 nan 0.000 0.469 118 A N -0.883 121.953 122.820 0.026 0.000 2.015 118 A HA -0.041 4.279 4.320 0.001 0.000 0.219 118 A C 1.797 179.302 177.584 -0.132 0.000 1.163 118 A CA 0.714 52.709 52.037 -0.070 0.000 0.646 118 A CB -0.923 18.010 19.000 -0.112 0.000 0.806 118 A HN 0.360 nan 8.150 nan 0.000 0.448 119 F N -0.868 119.026 119.950 -0.092 0.000 2.797 119 F HA 0.090 4.617 4.527 0.001 0.000 0.302 119 F C 1.590 177.312 175.800 -0.130 0.000 1.130 119 F CA -0.127 57.770 58.000 -0.172 0.000 1.387 119 F CB 0.043 38.895 39.000 -0.247 0.000 1.107 119 F HN 0.081 nan 8.300 nan 0.000 0.577 120 L N 0.762 121.980 121.223 -0.007 0.000 2.012 120 L HA -0.142 4.199 4.340 0.001 0.000 0.210 120 L C -0.426 176.318 176.870 -0.209 0.000 1.073 120 L CA 1.998 56.765 54.840 -0.123 0.000 0.748 120 L CB -2.293 39.624 42.059 -0.237 0.000 0.891 120 L HN -0.037 nan 8.230 nan 0.000 0.431 121 P HA -0.150 nan 4.420 nan 0.000 0.223 121 P C 1.355 178.424 177.300 -0.386 0.000 1.144 121 P CA 1.304 64.175 63.100 -0.381 0.000 0.783 121 P CB -0.077 31.357 31.700 -0.442 0.000 0.771 122 F N -2.232 117.524 119.950 -0.324 0.000 2.569 122 F HA 0.086 4.613 4.527 0.001 0.000 0.295 122 F C 1.754 177.354 175.800 -0.334 0.000 1.115 122 F CA 0.559 58.315 58.000 -0.407 0.000 1.450 122 F CB -0.628 37.967 39.000 -0.675 0.000 1.107 122 F HN -0.200 nan 8.300 nan 0.000 0.563 123 I N -0.867 119.669 120.570 -0.056 0.000 3.728 123 I HA 0.009 4.180 4.170 0.001 0.000 0.307 123 I C 0.705 176.767 176.117 -0.092 0.000 1.276 123 I CA 0.008 61.303 61.300 -0.008 0.000 1.285 123 I CB -0.872 37.167 38.000 0.064 0.000 1.038 123 I HN -0.215 nan 8.210 nan 0.000 0.445 124 S N 0.763 116.438 115.700 -0.042 0.000 2.537 124 S HA 0.123 4.593 4.470 0.001 0.000 0.286 124 S C -0.488 174.091 174.600 -0.034 0.000 1.299 124 S CA -0.049 58.198 58.200 0.078 0.000 1.067 124 S CB -0.212 63.141 63.200 0.254 0.000 0.864 124 S HN 0.123 nan 8.310 nan 0.000 0.494 125 Y N 2.705 123.088 120.300 0.138 0.000 2.350 125 Y HA 0.327 4.877 4.550 0.001 0.000 0.340 125 Y C -2.234 173.717 175.900 0.086 0.000 1.006 125 Y CA -2.520 55.644 58.100 0.107 0.000 1.166 125 Y CB 0.490 39.011 38.460 0.102 0.000 1.168 125 Y HN 0.445 nan 8.280 nan 0.000 0.502 126 P HA 0.086 nan 4.420 nan 0.000 0.275 126 P C -0.985 176.375 177.300 0.098 0.000 1.276 126 P CA -0.130 63.030 63.100 0.100 0.000 0.782 126 P CB 0.527 32.260 31.700 0.054 0.000 0.851 127 Q N 3.248 123.093 119.800 0.075 0.000 2.316 127 Q HA 0.506 4.846 4.340 0.001 0.000 0.264 127 Q C -0.190 175.813 176.000 0.005 0.000 0.987 127 Q CA -0.627 55.200 55.803 0.041 0.000 0.852 127 Q CB 2.258 31.017 28.738 0.035 0.000 1.287 127 Q HN 0.434 nan 8.270 nan 0.000 0.448 128 I N 2.576 123.142 120.570 -0.007 0.000 2.493 128 I HA 0.479 4.649 4.170 0.001 0.000 0.298 128 I C -0.831 175.269 176.117 -0.029 0.000 0.998 128 I CA -0.949 60.341 61.300 -0.017 0.000 1.137 128 I CB 1.425 39.416 38.000 -0.015 0.000 1.310 128 I HN 0.323 nan 8.210 nan 0.000 0.445 129 L N 3.804 125.010 121.223 -0.028 0.000 2.482 129 L HA 0.350 4.690 4.340 0.001 0.000 0.263 129 L C -0.020 176.835 176.870 -0.024 0.000 0.957 129 L CA -0.258 54.562 54.840 -0.033 0.000 0.836 129 L CB 2.203 44.239 42.059 -0.039 0.000 1.324 129 L HN 0.562 nan 8.230 nan 0.000 0.406 130 T N 3.228 117.766 114.554 -0.027 0.000 2.907 130 T HA 0.569 4.920 4.350 0.001 0.000 0.298 130 T C 0.030 174.719 174.700 -0.019 0.000 1.017 130 T CA -0.539 61.547 62.100 -0.023 0.000 1.118 130 T CB 0.332 69.184 68.868 -0.026 0.000 0.948 130 T HN 0.588 nan 8.240 nan 0.000 0.531 131 L N 2.802 124.017 121.223 -0.014 0.000 2.456 131 L HA 0.579 4.920 4.340 0.001 0.000 0.257 131 L C 0.772 177.634 176.870 -0.013 0.000 1.162 131 L CA -0.512 54.322 54.840 -0.009 0.000 0.808 131 L CB 0.546 42.603 42.059 -0.004 0.000 1.136 131 L HN 0.866 nan 8.230 nan 0.000 0.466 132 S N -1.080 114.613 115.700 -0.011 0.000 3.382 132 S HA -0.184 4.286 4.470 0.001 0.000 0.293 132 S C 0.280 174.870 174.600 -0.016 0.000 1.262 132 S CA 1.280 59.471 58.200 -0.014 0.000 0.969 132 S CB -2.143 61.048 63.200 -0.014 0.000 1.136 132 S HN 1.276 nan 8.310 nan 0.000 0.635 133 T N -1.036 113.507 114.554 -0.018 0.000 2.901 133 T HA 0.743 5.094 4.350 0.001 0.000 0.293 133 T C -0.113 174.572 174.700 -0.025 0.000 1.084 133 T CA -0.121 61.966 62.100 -0.022 0.000 1.008 133 T CB 1.961 70.812 68.868 -0.028 0.000 1.170 133 T HN 0.478 nan 8.240 nan 0.000 0.509 134 S N 0.012 115.694 115.700 -0.031 0.000 2.601 134 S HA 0.773 5.244 4.470 0.001 0.000 0.271 134 S C 0.422 174.981 174.600 -0.068 0.000 1.305 134 S CA -0.237 57.934 58.200 -0.048 0.000 1.022 134 S CB 0.681 63.850 63.200 -0.051 0.000 0.940 134 S HN 1.480 nan 8.310 nan 0.000 0.525 135 G N -0.509 108.236 108.800 -0.091 0.000 2.687 135 G HA2 0.613 4.574 3.960 0.001 0.000 0.291 135 G HA3 0.613 4.574 3.960 0.001 0.000 0.291 135 G C -1.808 173.003 174.900 -0.148 0.000 1.420 135 G CA -0.597 44.440 45.100 -0.105 0.000 0.796 135 G HN 1.128 nan 8.290 nan 0.000 0.485 136 V N 0.136 119.954 119.914 -0.159 0.000 2.760 136 V HA 0.669 4.790 4.120 0.001 0.000 0.309 136 V C -0.977 175.012 176.094 -0.173 0.000 1.077 136 V CA -0.821 61.361 62.300 -0.197 0.000 0.910 136 V CB 1.686 33.366 31.823 -0.237 0.000 1.008 136 V HN 0.639 nan 8.190 nan 0.000 0.424 137 L N 6.898 127.978 121.223 -0.239 0.000 2.296 137 L HA 0.656 4.996 4.340 0.001 0.000 0.286 137 L C -0.262 176.641 176.870 0.055 0.000 1.023 137 L CA -0.855 53.886 54.840 -0.164 0.000 0.812 137 L CB 1.744 43.574 42.059 -0.381 0.000 1.223 137 L HN 0.602 nan 8.230 nan 0.000 0.421 138 V N 1.072 121.100 119.914 0.190 0.000 2.483 138 V HA 0.379 4.500 4.120 0.001 0.000 0.295 138 V C -0.060 176.171 176.094 0.229 0.000 1.035 138 V CA -0.751 61.725 62.300 0.292 0.000 0.896 138 V CB 1.565 33.535 31.823 0.244 0.000 0.986 138 V HN 0.915 nan 8.190 nan 0.000 0.447 139 c N 8.792 127.505 118.600 0.189 0.000 2.566 139 c HA 0.595 5.165 4.570 0.001 0.000 0.393 139 c C -1.895 172.100 174.090 -0.158 0.000 1.309 139 c CA -0.669 55.617 56.329 -0.073 0.000 1.801 139 c CB -0.057 42.309 42.510 -0.239 0.000 2.493 139 c HN 0.947 nan 8.230 nan 0.000 0.575 140 P HA 0.313 nan 4.420 nan 0.000 0.278 140 P C -0.817 176.294 177.300 -0.316 0.000 1.258 140 P CA 0.107 62.940 63.100 -0.445 0.000 0.811 140 P CB 0.371 31.406 31.700 -1.108 0.000 1.063 141 D N 0.251 120.518 120.400 -0.222 0.000 3.400 141 D HA -0.162 4.479 4.640 0.001 0.000 0.226 141 D C 0.010 176.196 176.300 -0.190 0.000 1.152 141 D CA 0.944 54.848 54.000 -0.159 0.000 1.008 141 D CB -1.113 39.666 40.800 -0.035 0.000 0.866 141 D HN 0.382 nan 8.370 nan 0.000 0.402 142 L N -0.005 121.068 121.223 -0.249 0.000 3.689 142 L HA 0.045 4.386 4.340 0.001 0.000 0.344 142 L C 1.971 178.632 176.870 -0.348 0.000 1.221 142 L CA 0.000 54.695 54.840 -0.242 0.000 1.171 142 L CB 0.324 42.334 42.059 -0.082 0.000 1.540 142 L HN 0.171 nan 8.230 nan 0.000 0.631 143 S N 0.817 116.302 115.700 -0.359 0.000 2.353 143 S HA -0.235 4.236 4.470 0.001 0.000 0.222 143 S C 1.688 176.065 174.600 -0.371 0.000 1.035 143 S CA 2.244 60.264 58.200 -0.301 0.000 1.025 143 S CB 0.134 63.185 63.200 -0.249 0.000 0.902 143 S HN 0.425 nan 8.310 nan 0.000 0.440 144 E N -0.070 119.772 120.200 -0.597 0.000 2.171 144 E HA -0.108 4.242 4.350 0.001 0.000 0.197 144 E C 1.507 178.037 176.600 -0.116 0.000 0.997 144 E CA 1.614 57.717 56.400 -0.494 0.000 0.810 144 E CB -0.203 29.029 29.700 -0.780 0.000 0.738 144 E HN 0.781 nan 8.360 nan 0.000 0.467 145 F N -1.573 118.407 119.950 0.049 0.000 2.619 145 F HA 0.121 4.648 4.527 0.001 0.000 0.293 145 F C 1.224 177.197 175.800 0.289 0.000 1.119 145 F CA 0.038 58.185 58.000 0.244 0.000 1.445 145 F CB 0.294 39.252 39.000 -0.070 0.000 1.119 145 F HN -0.249 nan 8.300 nan 0.000 0.573 146 T N 2.034 116.702 114.554 0.189 0.000 3.607 146 T HA 0.136 4.487 4.350 0.001 0.000 0.225 146 T C 0.922 175.640 174.700 0.031 0.000 0.904 146 T CA 0.010 62.175 62.100 0.108 0.000 0.962 146 T CB -0.659 68.218 68.868 0.015 0.000 1.221 146 T HN 0.221 nan 8.240 nan 0.000 0.641 147 R N 1.315 121.863 120.500 0.080 0.000 2.633 147 R HA 0.224 4.564 4.340 0.001 0.000 0.348 147 R C -0.537 175.778 176.300 0.025 0.000 1.100 147 R CA -0.267 55.827 56.100 -0.010 0.000 1.068 147 R CB 0.467 30.740 30.300 -0.044 0.000 1.351 147 R HN 0.313 nan 8.270 nan 0.000 0.575 148 D N -0.569 119.858 120.400 0.045 0.000 2.477 148 D HA 0.142 4.782 4.640 0.001 0.000 0.234 148 D C 0.338 176.646 176.300 0.014 0.000 1.048 148 D CA -0.662 53.354 54.000 0.027 0.000 0.959 148 D CB 1.919 42.734 40.800 0.027 0.000 1.408 148 D HN -0.293 nan 8.370 nan 0.000 0.496 149 K N -0.594 119.808 120.400 0.004 0.000 2.356 149 K HA 0.111 4.431 4.320 0.001 0.000 0.195 149 K C 0.101 176.704 176.600 0.004 0.000 1.037 149 K CA 0.368 56.656 56.287 0.002 0.000 1.014 149 K CB -0.079 32.420 32.500 -0.001 0.000 0.815 149 K HN 0.246 nan 8.250 nan 0.000 0.507 150 T N 2.847 117.404 114.554 0.004 0.000 3.058 150 T HA -0.027 4.324 4.350 0.001 0.000 0.249 150 T C -0.843 173.868 174.700 0.018 0.000 0.949 150 T CA 0.124 62.228 62.100 0.007 0.000 1.204 150 T CB -0.579 68.290 68.868 0.002 0.000 0.963 150 T HN 0.079 nan 8.240 nan 0.000 0.634 151 D N 3.245 123.654 120.400 0.015 0.000 2.389 151 D HA 0.130 4.770 4.640 0.001 0.000 0.278 151 D C 0.387 176.701 176.300 0.023 0.000 1.398 151 D CA 0.424 54.433 54.000 0.016 0.000 1.090 151 D CB -0.281 40.525 40.800 0.010 0.000 1.108 151 D HN 0.370 nan 8.370 nan 0.000 0.532 152 V N 2.276 122.209 119.914 0.032 0.000 5.560 152 V HA -0.300 3.820 4.120 0.001 0.000 0.297 152 V C 0.731 176.847 176.094 0.036 0.000 0.697 152 V CA 0.694 63.016 62.300 0.036 0.000 1.103 152 V CB -1.132 30.698 31.823 0.012 0.000 1.292 152 V HN 0.566 nan 8.190 nan 0.000 0.440 153 K N 5.348 125.774 120.400 0.043 0.000 2.187 153 K HA 0.513 4.833 4.320 0.001 0.000 0.242 153 K C -0.185 176.430 176.600 0.025 0.000 1.179 153 K CA -0.090 56.219 56.287 0.037 0.000 1.097 153 K CB 0.066 32.589 32.500 0.038 0.000 1.634 153 K HN 0.693 nan 8.250 nan 0.000 0.335 154 I N 2.431 123.006 120.570 0.009 0.000 2.488 154 I HA 0.223 4.393 4.170 0.001 0.000 0.299 154 I C -0.150 175.930 176.117 -0.062 0.000 0.984 154 I CA -0.972 60.292 61.300 -0.060 0.000 1.250 154 I CB 1.821 39.738 38.000 -0.140 0.000 1.389 154 I HN 0.400 nan 8.210 nan 0.000 0.488 155 Q N 4.541 124.247 119.800 -0.157 0.000 2.337 155 Q HA 0.280 4.620 4.340 0.001 0.000 0.264 155 Q C -1.782 173.987 176.000 -0.385 0.000 1.007 155 Q CA -0.489 55.186 55.803 -0.214 0.000 0.727 155 Q CB 1.531 30.120 28.738 -0.247 0.000 1.256 155 Q HN 0.393 nan 8.270 nan 0.000 0.467 156 W N 2.756 123.895 121.300 -0.268 0.000 2.345 156 W HA 0.295 4.956 4.660 0.001 0.000 0.308 156 W C -0.446 175.899 176.519 -0.289 0.000 1.273 156 W CA 0.011 57.252 57.345 -0.172 0.000 1.243 156 W CB 0.331 29.747 29.460 -0.073 0.000 1.260 156 W HN 0.516 nan 8.180 nan 0.000 0.509 157 Y N 2.231 122.676 120.300 0.242 0.000 2.420 157 Y HA 0.416 4.967 4.550 0.001 0.000 0.334 157 Y C 0.477 176.465 175.900 0.147 0.000 1.094 157 Y CA -1.276 56.921 58.100 0.161 0.000 1.126 157 Y CB 1.275 39.788 38.460 0.090 0.000 1.217 157 Y HN 0.081 nan 8.280 nan 0.000 0.462 158 K N 2.232 122.747 120.400 0.191 0.000 2.425 158 K HA 0.171 4.492 4.320 0.001 0.000 0.259 158 K C -1.135 175.459 176.600 -0.011 0.000 0.978 158 K CA -0.464 55.786 56.287 -0.062 0.000 0.883 158 K CB 0.838 33.240 32.500 -0.163 0.000 1.110 158 K HN 0.764 nan 8.250 nan 0.000 0.436 159 D N 2.299 122.681 120.400 -0.031 0.000 2.740 159 D HA -0.209 4.431 4.640 0.001 0.000 0.231 159 D C -0.145 176.173 176.300 0.031 0.000 1.194 159 D CA 1.861 55.863 54.000 0.003 0.000 0.673 159 D CB -1.195 39.599 40.800 -0.009 0.000 0.995 159 D HN 0.809 nan 8.370 nan 0.000 0.411 160 S N -2.271 113.457 115.700 0.047 0.000 3.749 160 S HA -0.266 4.204 4.470 0.001 0.000 0.348 160 S C -0.073 174.594 174.600 0.111 0.000 1.045 160 S CA 0.545 58.761 58.200 0.026 0.000 1.051 160 S CB -1.444 61.745 63.200 -0.019 0.000 0.898 160 S HN 0.676 nan 8.310 nan 0.000 0.472 161 L N 1.251 122.592 121.223 0.197 0.000 2.415 161 L HA 0.651 4.991 4.340 0.001 0.000 0.268 161 L C -0.277 176.754 176.870 0.268 0.000 0.984 161 L CA -0.792 54.166 54.840 0.197 0.000 0.853 161 L CB 1.484 43.622 42.059 0.132 0.000 1.215 161 L HN 0.552 nan 8.230 nan 0.000 0.419 162 L N 5.222 126.617 121.223 0.287 0.000 2.380 162 L HA 0.298 4.639 4.340 0.001 0.000 0.273 162 L C -0.832 176.094 176.870 0.094 0.000 1.138 162 L CA 0.164 55.090 54.840 0.144 0.000 0.832 162 L CB 0.924 43.059 42.059 0.127 0.000 1.124 162 L HN 0.490 nan 8.230 nan 0.000 0.454 163 L N 5.559 126.816 121.223 0.057 0.000 2.255 163 L HA 0.423 4.764 4.340 0.001 0.000 0.289 163 L C -0.088 176.834 176.870 0.087 0.000 1.046 163 L CA 0.144 55.053 54.840 0.116 0.000 0.816 163 L CB 0.635 42.788 42.059 0.155 0.000 1.197 163 L HN 0.563 nan 8.230 nan 0.000 0.427 164 D N 1.903 122.356 120.400 0.089 0.000 2.268 164 D HA 0.213 4.853 4.640 0.001 0.000 0.249 164 D C 0.908 177.252 176.300 0.075 0.000 1.008 164 D CA -0.509 53.533 54.000 0.070 0.000 0.939 164 D CB 1.723 42.559 40.800 0.060 0.000 1.170 164 D HN 0.318 nan 8.370 nan 0.000 0.468 165 K N 0.251 120.689 120.400 0.062 0.000 2.286 165 K HA -0.151 4.169 4.320 0.001 0.000 0.203 165 K C 0.788 177.418 176.600 0.050 0.000 1.045 165 K CA 0.987 57.309 56.287 0.059 0.000 0.935 165 K CB 0.203 32.731 32.500 0.048 0.000 0.737 165 K HN 0.344 nan 8.250 nan 0.000 0.460 166 D N 0.694 121.121 120.400 0.046 0.000 2.263 166 D HA -0.128 4.512 4.640 0.001 0.000 0.208 166 D C 0.596 176.918 176.300 0.036 0.000 0.971 166 D CA 0.657 54.678 54.000 0.035 0.000 0.867 166 D CB -0.223 40.599 40.800 0.035 0.000 0.929 166 D HN 0.123 nan 8.370 nan 0.000 0.492 167 N N 1.607 120.343 118.700 0.060 0.000 2.497 167 N HA -0.063 4.678 4.740 0.001 0.000 0.268 167 N C 0.911 176.445 175.510 0.040 0.000 1.171 167 N CA 0.212 53.302 53.050 0.066 0.000 0.948 167 N CB 0.764 39.330 38.487 0.131 0.000 1.069 167 N HN 0.176 nan 8.380 nan 0.000 0.460 168 E N 2.202 122.392 120.200 -0.017 0.000 2.452 168 E HA -0.003 4.348 4.350 0.001 0.000 0.197 168 E C 0.864 177.392 176.600 -0.120 0.000 1.022 168 E CA 0.222 56.572 56.400 -0.083 0.000 0.890 168 E CB 0.339 29.974 29.700 -0.109 0.000 0.918 168 E HN 0.509 nan 8.360 nan 0.000 0.496 169 K N 0.082 120.389 120.400 -0.156 0.000 2.166 169 K HA 0.108 4.428 4.320 0.001 0.000 0.201 169 K C -0.507 175.818 176.600 -0.457 0.000 1.052 169 K CA 0.510 56.557 56.287 -0.401 0.000 0.969 169 K CB 0.388 32.470 32.500 -0.698 0.000 0.761 169 K HN -0.059 nan 8.250 nan 0.000 0.459 170 F N 0.927 120.949 119.950 0.121 0.000 2.518 170 F HA 0.312 4.839 4.527 0.001 0.000 0.323 170 F C -0.760 175.044 175.800 0.007 0.000 1.129 170 F CA -1.402 56.609 58.000 0.018 0.000 0.920 170 F CB 1.528 40.518 39.000 -0.016 0.000 1.160 170 F HN -0.220 nan 8.300 nan 0.000 0.440 171 L N 3.020 124.290 121.223 0.078 0.000 2.280 171 L HA 0.614 4.954 4.340 0.001 0.000 0.287 171 L C -0.343 176.485 176.870 -0.070 0.000 1.023 171 L CA -0.139 54.718 54.840 0.027 0.000 0.819 171 L CB 1.206 43.260 42.059 -0.009 0.000 1.212 171 L HN 0.478 nan 8.230 nan 0.000 0.420 172 S N 4.315 120.001 115.700 -0.024 0.000 2.448 172 S HA 0.333 4.804 4.470 0.001 0.000 0.279 172 S C -0.012 174.603 174.600 0.024 0.000 1.195 172 S CA -0.585 57.599 58.200 -0.028 0.000 1.051 172 S CB 0.675 63.933 63.200 0.096 0.000 0.948 172 S HN 0.491 nan 8.310 nan 0.000 0.493 173 V N 5.556 125.483 119.914 0.022 0.000 2.529 173 V HA 0.055 4.175 4.120 0.001 0.000 0.292 173 V C 1.136 177.268 176.094 0.062 0.000 1.028 173 V CA -0.374 61.954 62.300 0.047 0.000 1.074 173 V CB -0.204 31.665 31.823 0.077 0.000 0.958 173 V HN 0.853 nan 8.190 nan 0.000 0.481 174 R N 4.675 125.204 120.500 0.049 0.000 2.473 174 R HA 0.273 4.613 4.340 0.001 0.000 0.315 174 R C 0.741 177.064 176.300 0.039 0.000 0.972 174 R CA 0.565 56.692 56.100 0.045 0.000 1.047 174 R CB -0.368 29.954 30.300 0.036 0.000 0.932 174 R HN 1.146 nan 8.270 nan 0.000 0.411 175 G N 2.823 111.647 108.800 0.040 0.000 2.314 175 G HA2 -0.268 3.693 3.960 0.001 0.000 0.292 175 G HA3 -0.268 3.693 3.960 0.001 0.000 0.292 175 G C -0.379 174.525 174.900 0.008 0.000 1.059 175 G CA 0.544 45.660 45.100 0.026 0.000 0.982 175 G HN 0.833 nan 8.290 nan 0.000 0.505 176 T N -1.833 112.726 114.554 0.008 0.000 2.731 176 T HA 0.610 4.961 4.350 0.001 0.000 0.300 176 T C 1.096 175.762 174.700 -0.057 0.000 1.283 176 T CA 0.050 62.108 62.100 -0.070 0.000 1.005 176 T CB 1.256 70.061 68.868 -0.105 0.000 1.420 176 T HN 0.294 nan 8.240 nan 0.000 0.503 177 T N -0.275 114.139 114.554 -0.233 0.000 3.107 177 T HA 0.116 4.466 4.350 0.001 0.000 0.249 177 T C 0.299 175.090 174.700 0.153 0.000 1.096 177 T CA 0.249 62.305 62.100 -0.073 0.000 1.012 177 T CB -0.202 68.571 68.868 -0.158 0.000 0.977 177 T HN 0.476 nan 8.240 nan 0.000 0.527 178 H N 1.143 120.324 119.070 0.185 0.000 2.502 178 H HA 0.428 4.984 4.556 0.000 0.000 0.327 178 H C -0.472 174.753 175.328 -0.173 0.000 1.099 178 H CA -1.133 54.936 56.048 0.035 0.000 1.323 178 H CB 1.135 30.873 29.762 -0.040 0.000 1.450 178 H HN 0.135 nan 8.280 nan 0.000 0.502 179 L N 4.618 125.564 121.223 -0.461 0.000 2.298 179 L HA 0.261 4.602 4.340 0.001 0.000 0.284 179 L C -0.540 176.036 176.870 -0.489 0.000 1.013 179 L CA -0.663 53.644 54.840 -0.888 0.000 0.824 179 L CB 0.940 41.817 42.059 -1.970 0.000 1.221 179 L HN 0.418 nan 8.230 nan 0.000 0.418 180 L N 6.190 127.216 121.223 -0.328 0.000 2.283 180 L HA 0.284 4.624 4.340 0.001 0.000 0.287 180 L C -0.500 176.233 176.870 -0.228 0.000 1.073 180 L CA -0.459 54.208 54.840 -0.288 0.000 0.822 180 L CB 1.449 43.306 42.059 -0.338 0.000 1.186 180 L HN 0.350 nan 8.230 nan 0.000 0.436 181 V N 5.491 125.323 119.914 -0.136 0.000 2.405 181 V HA 0.017 4.138 4.120 0.001 0.000 0.264 181 V C 0.904 176.935 176.094 -0.105 0.000 1.048 181 V CA -0.158 62.147 62.300 0.008 0.000 0.966 181 V CB 0.831 32.699 31.823 0.074 0.000 1.015 181 V HN 0.778 nan 8.190 nan 0.000 0.477 182 H N 1.732 120.751 119.070 -0.084 0.000 2.357 182 H HA 0.004 4.560 4.556 0.000 0.000 0.301 182 H C 0.862 176.143 175.328 -0.077 0.000 1.082 182 H CA 1.789 57.786 56.048 -0.085 0.000 1.342 182 H CB 0.437 30.137 29.762 -0.104 0.000 1.389 182 H HN 0.645 nan 8.280 nan 0.000 0.511 183 D N 0.219 120.640 120.400 0.035 0.000 2.354 183 D HA 0.048 4.688 4.640 0.001 0.000 0.230 183 D C -1.118 175.169 176.300 -0.021 0.000 1.361 183 D CA -0.207 53.792 54.000 -0.002 0.000 0.992 183 D CB 1.018 41.813 40.800 -0.009 0.000 1.409 183 D HN 0.017 nan 8.370 nan 0.000 0.573 184 V N 2.449 122.359 119.914 -0.008 0.000 2.715 184 V HA 0.726 4.846 4.120 0.001 0.000 0.299 184 V C -0.218 175.881 176.094 0.009 0.000 1.054 184 V CA 0.326 62.633 62.300 0.013 0.000 1.077 184 V CB 0.883 32.720 31.823 0.023 0.000 0.972 184 V HN 0.648 nan 8.190 nan 0.000 0.484 185 A N 5.089 127.924 122.820 0.025 0.000 2.486 185 A HA 0.658 4.979 4.320 0.001 0.000 0.289 185 A C 0.560 178.165 177.584 0.035 0.000 1.176 185 A CA -0.699 51.349 52.037 0.018 0.000 0.757 185 A CB 1.304 20.307 19.000 0.005 0.000 1.337 185 A HN 0.884 nan 8.150 nan 0.000 0.423 186 L N 0.044 121.281 121.223 0.023 0.000 2.127 186 L HA -0.185 4.156 4.340 0.001 0.000 0.211 186 L C 2.379 179.272 176.870 0.039 0.000 1.089 186 L CA 2.075 56.930 54.840 0.025 0.000 0.757 186 L CB -0.338 41.729 42.059 0.013 0.000 0.899 186 L HN 0.979 nan 8.230 nan 0.000 0.434 187 E N -0.972 119.255 120.200 0.045 0.000 2.511 187 E HA -0.156 4.194 4.350 0.001 0.000 0.196 187 E C 0.698 177.360 176.600 0.102 0.000 1.066 187 E CA 0.619 57.053 56.400 0.056 0.000 0.871 187 E CB -0.096 29.631 29.700 0.045 0.000 0.863 187 E HN 0.446 nan 8.360 nan 0.000 0.520 188 D N 1.497 121.979 120.400 0.138 0.000 2.347 188 D HA 0.103 4.743 4.640 0.001 0.000 0.213 188 D C 0.694 177.144 176.300 0.251 0.000 0.985 188 D CA 0.466 54.625 54.000 0.264 0.000 0.879 188 D CB 0.168 41.141 40.800 0.288 0.000 0.919 188 D HN 0.288 nan 8.370 nan 0.000 0.526 189 A N 0.218 123.118 122.820 0.132 0.000 2.448 189 A HA 0.508 4.828 4.320 0.001 0.000 0.239 189 A C 1.068 178.678 177.584 0.044 0.000 1.080 189 A CA 0.838 52.925 52.037 0.084 0.000 0.779 189 A CB 0.172 19.185 19.000 0.021 0.000 1.026 189 A HN 0.320 nan 8.150 nan 0.000 0.499 190 G N -0.931 107.850 108.800 -0.031 0.000 2.315 190 G HA2 0.255 4.216 3.960 0.001 0.000 0.296 190 G HA3 0.255 4.216 3.960 0.001 0.000 0.296 190 G C -1.154 173.627 174.900 -0.198 0.000 1.289 190 G CA -0.705 44.301 45.100 -0.156 0.000 0.996 190 G HN 0.845 nan 8.290 nan 0.000 0.487 191 Y N -0.069 120.206 120.300 -0.040 0.000 2.308 191 Y HA 0.726 5.277 4.550 0.001 0.000 0.329 191 Y C 0.442 176.287 175.900 -0.092 0.000 1.111 191 Y CA 0.022 58.138 58.100 0.026 0.000 1.179 191 Y CB 1.275 39.742 38.460 0.011 0.000 1.201 191 Y HN 0.579 nan 8.280 nan 0.000 0.483 192 Y N 0.769 121.226 120.300 0.261 0.000 2.753 192 Y HA 0.746 5.297 4.550 0.001 0.000 0.324 192 Y C -0.440 175.606 175.900 0.243 0.000 1.147 192 Y CA -1.630 56.614 58.100 0.240 0.000 1.173 192 Y CB 1.738 40.356 38.460 0.264 0.000 1.361 192 Y HN 0.276 nan 8.280 nan 0.000 0.545 193 R N 0.170 120.922 120.500 0.420 0.000 2.510 193 R HA 0.463 4.804 4.340 0.001 0.000 0.287 193 R C -1.900 174.336 176.300 -0.107 0.000 1.084 193 R CA -0.504 55.713 56.100 0.196 0.000 0.934 193 R CB 1.440 31.879 30.300 0.231 0.000 1.201 193 R HN 0.578 nan 8.270 nan 0.000 0.431 194 c N 2.464 120.842 118.600 -0.370 0.000 2.536 194 c HA 0.477 5.048 4.570 0.001 0.000 0.396 194 c C 0.395 174.326 174.090 -0.264 0.000 1.279 194 c CA -0.201 55.721 56.329 -0.679 0.000 2.148 194 c CB 0.659 42.802 42.510 -0.612 0.000 2.584 194 c HN 0.542 nan 8.230 nan 0.000 0.579 195 V N 5.261 125.032 119.914 -0.239 0.000 2.516 195 V HA 0.201 4.321 4.120 0.001 0.000 0.271 195 V C -0.517 175.562 176.094 -0.024 0.000 0.992 195 V CA -0.314 61.965 62.300 -0.036 0.000 0.857 195 V CB 0.940 32.845 31.823 0.137 0.000 1.047 195 V HN 0.654 nan 8.190 nan 0.000 0.455 196 L N 5.501 126.724 121.223 -0.001 0.000 2.281 196 L HA 0.618 4.958 4.340 0.001 0.000 0.285 196 L C 0.816 177.754 176.870 0.113 0.000 1.074 196 L CA 0.515 55.389 54.840 0.057 0.000 0.817 196 L CB 1.286 43.401 42.059 0.094 0.000 1.168 196 L HN 0.767 nan 8.230 nan 0.000 0.434 197 T N 2.829 117.457 114.554 0.123 0.000 2.737 197 T HA 0.319 4.669 4.350 0.001 0.000 0.296 197 T C 0.035 174.870 174.700 0.225 0.000 0.922 197 T CA -0.332 61.857 62.100 0.148 0.000 1.079 197 T CB -0.052 68.872 68.868 0.093 0.000 0.892 197 T HN 0.453 nan 8.240 nan 0.000 0.514 198 F N 2.022 122.009 119.950 0.061 0.000 2.380 198 F HA 0.576 5.103 4.527 0.000 0.000 0.319 198 F C 0.286 176.134 175.800 0.080 0.000 1.113 198 F CA -0.955 57.087 58.000 0.069 0.000 1.056 198 F CB 0.979 40.000 39.000 0.035 0.000 1.289 198 F HN 0.731 nan 8.300 nan 0.000 0.515 199 A N 2.769 125.192 122.820 -0.662 0.000 3.005 199 A HA 0.323 4.643 4.320 0.001 0.000 0.308 199 A C -1.876 175.378 177.584 -0.551 0.000 1.173 199 A CA -0.260 51.525 52.037 -0.420 0.000 0.796 199 A CB -0.276 18.560 19.000 -0.274 0.000 1.325 199 A HN 0.834 nan 8.150 nan 0.000 0.467 200 H N 0.629 119.453 119.070 -0.410 0.000 2.505 200 H HA 0.503 5.059 4.556 0.001 0.000 0.338 200 H C 0.323 175.572 175.328 -0.131 0.000 1.057 200 H CA 0.417 56.318 56.048 -0.245 0.000 1.202 200 H CB 1.136 30.912 29.762 0.024 0.000 1.466 200 H HN 0.687 nan 8.280 nan 0.000 0.499 201 E N 2.803 122.834 120.200 -0.283 0.000 3.253 201 E HA -0.243 4.108 4.350 0.001 0.000 0.284 201 E C 1.142 177.674 176.600 -0.113 0.000 0.958 201 E CA 1.651 57.938 56.400 -0.187 0.000 0.917 201 E CB -1.355 28.262 29.700 -0.137 0.000 1.466 201 E HN 1.103 nan 8.360 nan 0.000 0.455 202 G N -1.299 107.436 108.800 -0.109 0.000 2.195 202 G HA2 -0.342 3.618 3.960 0.001 0.000 0.224 202 G HA3 -0.342 3.618 3.960 0.001 0.000 0.224 202 G C 0.102 174.972 174.900 -0.050 0.000 0.990 202 G CA 0.178 45.230 45.100 -0.080 0.000 0.639 202 G HN 0.290 nan 8.290 nan 0.000 0.514 203 Q N 0.802 120.597 119.800 -0.009 0.000 2.288 203 Q HA 0.643 4.983 4.340 0.001 0.000 0.258 203 Q C 0.078 176.100 176.000 0.036 0.000 0.957 203 Q CA 0.120 55.942 55.803 0.031 0.000 0.919 203 Q CB 0.762 29.592 28.738 0.154 0.000 1.185 203 Q HN 0.454 nan 8.270 nan 0.000 0.408 204 Q N 2.811 122.583 119.800 -0.047 0.000 2.340 204 Q HA 0.385 4.725 4.340 0.001 0.000 0.259 204 Q C -1.637 174.314 176.000 -0.083 0.000 0.964 204 Q CA -0.379 55.408 55.803 -0.026 0.000 0.900 204 Q CB 0.699 29.403 28.738 -0.056 0.000 1.228 204 Q HN 0.631 nan 8.270 nan 0.000 0.449 205 Y N 1.871 122.238 120.300 0.112 0.000 2.477 205 Y HA 0.339 4.890 4.550 0.001 0.000 0.347 205 Y C -0.244 175.705 175.900 0.082 0.000 0.981 205 Y CA -1.145 57.008 58.100 0.089 0.000 1.033 205 Y CB 1.702 40.213 38.460 0.085 0.000 1.245 205 Y HN 0.602 nan 8.280 nan 0.000 0.455 206 N N 3.475 122.340 118.700 0.275 0.000 2.518 206 N HA 0.316 5.057 4.740 0.001 0.000 0.266 206 N C -0.912 174.661 175.510 0.106 0.000 1.196 206 N CA 0.378 53.526 53.050 0.163 0.000 0.947 206 N CB 0.631 39.194 38.487 0.127 0.000 1.098 206 N HN 0.503 nan 8.380 nan 0.000 0.450 207 I N 1.748 122.349 120.570 0.052 0.000 2.563 207 I HA 0.116 4.286 4.170 0.001 0.000 0.276 207 I C -0.178 175.953 176.117 0.024 0.000 1.074 207 I CA -0.500 60.799 61.300 -0.003 0.000 1.124 207 I CB 1.011 38.975 38.000 -0.059 0.000 1.225 207 I HN 0.207 nan 8.210 nan 0.000 0.482 208 T N 4.141 118.715 114.554 0.033 0.000 2.904 208 T HA 0.559 4.910 4.350 0.001 0.000 0.290 208 T C -0.034 174.704 174.700 0.064 0.000 1.018 208 T CA -0.589 61.535 62.100 0.040 0.000 1.075 208 T CB 1.324 70.219 68.868 0.046 0.000 0.986 208 T HN 0.327 nan 8.240 nan 0.000 0.523 209 R N 0.848 121.383 120.500 0.059 0.000 2.515 209 R HA 0.422 4.762 4.340 0.001 0.000 0.291 209 R C -0.856 175.547 176.300 0.172 0.000 1.046 209 R CA -0.282 55.903 56.100 0.141 0.000 0.914 209 R CB 1.747 32.086 30.300 0.066 0.000 1.191 209 R HN 0.597 nan 8.270 nan 0.000 0.435 210 S N 4.238 120.086 115.700 0.247 0.000 2.416 210 S HA 0.413 4.883 4.470 0.001 0.000 0.287 210 S C -0.002 174.825 174.600 0.378 0.000 1.139 210 S CA -0.421 57.936 58.200 0.261 0.000 1.058 210 S CB 0.051 63.355 63.200 0.172 0.000 0.967 210 S HN 0.313 nan 8.310 nan 0.000 0.495 211 I N 4.059 124.860 120.570 0.384 0.000 2.385 211 I HA 0.342 4.512 4.170 0.001 0.000 0.294 211 I C 0.384 176.731 176.117 0.383 0.000 0.988 211 I CA -0.519 61.012 61.300 0.385 0.000 1.265 211 I CB 1.488 39.709 38.000 0.369 0.000 1.388 211 I HN 0.636 nan 8.210 nan 0.000 0.480 212 E N 6.466 126.811 120.200 0.242 0.000 2.216 212 E HA 0.433 4.784 4.350 0.001 0.000 0.260 212 E C -1.602 175.001 176.600 0.004 0.000 0.880 212 E CA -0.827 55.582 56.400 0.016 0.000 0.765 212 E CB 1.946 31.514 29.700 -0.221 0.000 1.174 212 E HN 0.413 nan 8.360 nan 0.000 0.417 213 L N 4.126 125.368 121.223 0.032 0.000 2.276 213 L HA 0.473 4.813 4.340 0.001 0.000 0.286 213 L C -0.936 175.926 176.870 -0.012 0.000 1.061 213 L CA -0.264 54.593 54.840 0.029 0.000 0.807 213 L CB 0.734 42.848 42.059 0.091 0.000 1.177 213 L HN 0.559 nan 8.230 nan 0.000 0.429 214 R N 6.395 126.885 120.500 -0.017 0.000 2.445 214 R HA 0.530 4.870 4.340 0.001 0.000 0.308 214 R C -0.730 175.562 176.300 -0.012 0.000 0.961 214 R CA -0.832 55.254 56.100 -0.023 0.000 0.862 214 R CB 1.549 31.832 30.300 -0.027 0.000 1.144 214 R HN 0.577 nan 8.270 nan 0.000 0.447 215 I N 2.410 122.976 120.570 -0.008 0.000 2.577 215 I HA 0.379 4.549 4.170 0.001 0.000 0.300 215 I C 0.389 176.498 176.117 -0.013 0.000 0.990 215 I CA -0.581 60.715 61.300 -0.005 0.000 1.283 215 I CB 0.797 38.799 38.000 0.004 0.000 1.411 215 I HN 0.206 nan 8.210 nan 0.000 0.515 216 K N 3.339 123.731 120.400 -0.015 0.000 2.464 216 K HA 0.447 4.767 4.320 0.001 0.000 0.253 216 K C -0.856 175.732 176.600 -0.019 0.000 0.933 216 K CA -1.183 55.093 56.287 -0.019 0.000 0.801 216 K CB 2.099 34.586 32.500 -0.022 0.000 1.271 216 K HN 0.272 nan 8.250 nan 0.000 0.430 217 K N 1.913 122.301 120.400 -0.021 0.000 2.322 217 K HA 0.158 4.478 4.320 0.001 0.000 0.283 217 K C -0.085 176.500 176.600 -0.025 0.000 1.042 217 K CA -0.088 56.186 56.287 -0.022 0.000 0.958 217 K CB 0.483 32.970 32.500 -0.022 0.000 0.984 217 K HN 0.250 nan 8.250 nan 0.000 0.473 218 K N 2.451 122.836 120.400 -0.025 0.000 2.485 218 K HA -0.041 4.280 4.320 0.001 0.000 0.277 218 K C 0.113 176.694 176.600 -0.032 0.000 0.990 218 K CA 0.056 56.326 56.287 -0.028 0.000 0.994 218 K CB 0.311 32.796 32.500 -0.026 0.000 0.906 218 K HN 0.200 nan 8.250 nan 0.000 0.488 219 K N 2.608 122.987 120.400 -0.036 0.000 2.218 219 K HA 0.059 4.380 4.320 0.001 0.000 0.276 219 K C -0.341 176.232 176.600 -0.045 0.000 1.022 219 K CA -0.009 56.253 56.287 -0.042 0.000 0.946 219 K CB 0.677 33.151 32.500 -0.045 0.000 1.000 219 K HN 0.367 nan 8.250 nan 0.000 0.468 220 E N 1.980 122.150 120.200 -0.051 0.000 2.413 220 E HA 0.007 4.357 4.350 0.001 0.000 0.263 220 E C -0.491 176.073 176.600 -0.059 0.000 1.015 220 E CA 0.468 56.835 56.400 -0.056 0.000 0.916 220 E CB 0.586 30.246 29.700 -0.066 0.000 0.947 220 E HN 0.250 nan 8.360 nan 0.000 0.440 221 E N 2.163 122.329 120.200 -0.056 0.000 2.499 221 E HA 0.091 4.442 4.350 0.001 0.000 0.327 221 E C -1.448 175.119 176.600 -0.055 0.000 0.929 221 E CA -0.326 56.040 56.400 -0.057 0.000 0.788 221 E CB 1.016 30.687 29.700 -0.048 0.000 1.452 221 E HN 0.582 nan 8.360 nan 0.000 0.387 222 T N 0.612 115.124 114.554 -0.069 0.000 2.929 222 T HA 0.585 4.935 4.350 0.001 0.000 0.284 222 T C 1.041 175.703 174.700 -0.064 0.000 1.014 222 T CA -1.019 61.037 62.100 -0.074 0.000 1.051 222 T CB 1.081 69.880 68.868 -0.115 0.000 1.028 222 T HN 0.339 nan 8.240 nan 0.000 0.485 223 I N 0.036 120.578 120.570 -0.048 0.000 2.452 223 I HA 0.440 4.611 4.170 0.001 0.000 0.287 223 I C -2.825 173.264 176.117 -0.047 0.000 1.079 223 I CA -2.649 58.634 61.300 -0.028 0.000 1.387 223 I CB -0.474 37.522 38.000 -0.007 0.000 1.404 223 I HN 0.380 nan 8.210 nan 0.000 0.522 224 P HA 0.507 nan 4.420 nan 0.000 0.282 224 P C -0.657 176.652 177.300 0.016 0.000 1.259 224 P CA -0.518 62.560 63.100 -0.038 0.000 0.826 224 P CB 1.513 33.200 31.700 -0.021 0.000 1.064 225 V N 1.232 121.191 119.914 0.075 0.000 2.769 225 V HA 0.442 4.563 4.120 0.001 0.000 0.312 225 V C 0.515 176.651 176.094 0.070 0.000 1.058 225 V CA -0.857 61.493 62.300 0.083 0.000 0.952 225 V CB 1.407 33.310 31.823 0.133 0.000 1.019 225 V HN 0.355 nan 8.190 nan 0.000 0.445 226 I N 2.844 123.426 120.570 0.019 0.000 2.577 226 I HA 0.439 4.609 4.170 0.001 0.000 0.300 226 I C 0.217 176.334 176.117 -0.001 0.000 0.990 226 I CA -0.274 61.021 61.300 -0.008 0.000 1.283 226 I CB 1.249 39.211 38.000 -0.063 0.000 1.411 226 I HN 0.500 nan 8.210 nan 0.000 0.515 227 I N 2.974 123.540 120.570 -0.007 0.000 3.820 227 I HA 0.029 4.199 4.170 0.001 0.000 0.323 227 I C 0.029 176.138 176.117 -0.015 0.000 1.482 227 I CA 0.275 61.568 61.300 -0.011 0.000 1.048 227 I CB 0.389 38.383 38.000 -0.010 0.000 1.436 227 I HN 0.598 nan 8.210 nan 0.000 0.575 228 S N -0.627 115.063 115.700 -0.017 0.000 2.474 228 S HA 0.380 4.850 4.470 0.001 0.000 0.224 228 S C -1.961 172.637 174.600 -0.003 0.000 1.209 228 S CA -0.706 57.494 58.200 0.000 0.000 1.212 228 S CB 0.191 63.408 63.200 0.027 0.000 1.137 228 S HN 0.025 nan 8.310 nan 0.000 0.446 229 P HA 0.180 nan 4.420 nan 0.000 0.231 229 P C 0.271 177.572 177.300 0.002 0.000 1.168 229 P CA -0.090 63.002 63.100 -0.014 0.000 0.779 229 P CB 0.060 31.748 31.700 -0.019 0.000 0.844 230 L N 0.781 122.009 121.223 0.008 0.000 2.578 230 L HA -0.065 4.275 4.340 0.001 0.000 0.279 230 L C 0.592 177.476 176.870 0.024 0.000 1.227 230 L CA -0.118 54.730 54.840 0.013 0.000 0.900 230 L CB -0.231 41.835 42.059 0.013 0.000 1.144 230 L HN 0.018 nan 8.230 nan 0.000 0.496 231 K N 1.036 121.450 120.400 0.022 0.000 2.412 231 K HA 0.124 4.444 4.320 0.001 0.000 0.281 231 K C 0.268 176.887 176.600 0.031 0.000 1.027 231 K CA -0.385 55.921 56.287 0.032 0.000 0.989 231 K CB -0.363 32.153 32.500 0.027 0.000 0.935 231 K HN 0.582 nan 8.250 nan 0.000 0.475 232 T N 1.577 116.155 114.554 0.040 0.000 2.476 232 T HA -0.092 4.259 4.350 0.001 0.000 0.236 232 T C 1.038 175.750 174.700 0.020 0.000 1.100 232 T CA -0.202 61.917 62.100 0.031 0.000 1.485 232 T CB -0.413 68.473 68.868 0.030 0.000 1.093 232 T HN 0.591 nan 8.240 nan 0.000 0.495 233 I N 2.223 122.803 120.570 0.015 0.000 2.361 233 I HA -0.050 4.121 4.170 0.001 0.000 0.251 233 I C 1.585 177.706 176.117 0.006 0.000 1.133 233 I CA 1.141 62.447 61.300 0.010 0.000 1.413 233 I CB 0.013 38.017 38.000 0.007 0.000 1.073 233 I HN 0.713 nan 8.210 nan 0.000 0.424 234 S N -0.652 115.050 115.700 0.003 0.000 2.745 234 S HA 0.859 5.330 4.470 0.001 0.000 0.292 234 S C -0.573 174.023 174.600 -0.006 0.000 1.133 234 S CA 0.013 58.211 58.200 -0.003 0.000 0.998 234 S CB 1.107 64.302 63.200 -0.008 0.000 1.087 234 S HN 0.513 nan 8.310 nan 0.000 0.551 235 A N 0.539 123.352 122.820 -0.011 0.000 2.485 235 A HA 0.591 4.912 4.320 0.001 0.000 0.299 235 A C -0.088 177.488 177.584 -0.013 0.000 0.947 235 A CA 0.052 52.081 52.037 -0.013 0.000 0.595 235 A CB -0.417 18.581 19.000 -0.002 0.000 1.397 235 A HN 1.061 nan 8.150 nan 0.000 0.462 236 S N -0.787 114.904 115.700 -0.014 0.000 3.029 236 S HA 0.178 4.649 4.470 0.001 0.000 0.146 236 S C 0.123 174.716 174.600 -0.013 0.000 0.800 236 S CA 0.385 58.578 58.200 -0.012 0.000 1.619 236 S CB -0.146 63.045 63.200 -0.014 0.000 1.119 236 S HN 2.338 nan 8.310 nan 0.000 0.632 237 L N 1.061 122.274 121.223 -0.018 0.000 4.263 237 L HA -0.138 4.202 4.340 0.001 0.000 0.393 237 L C 0.726 177.579 176.870 -0.027 0.000 1.123 237 L CA 1.000 55.829 54.840 -0.018 0.000 0.981 237 L CB -1.696 40.358 42.059 -0.007 0.000 2.145 237 L HN 0.510 nan 8.230 nan 0.000 0.656 238 G N -0.461 108.317 108.800 -0.037 0.000 2.653 238 G HA2 0.038 3.999 3.960 0.001 0.000 0.212 238 G HA3 0.038 3.999 3.960 0.001 0.000 0.212 238 G C 1.149 176.017 174.900 -0.054 0.000 1.138 238 G CA 1.179 46.253 45.100 -0.043 0.000 0.782 238 G HN 0.778 nan 8.290 nan 0.000 0.535 239 S N -1.283 114.382 115.700 -0.058 0.000 2.361 239 S HA -0.212 4.259 4.470 0.001 0.000 0.247 239 S C 1.090 175.627 174.600 -0.106 0.000 1.218 239 S CA 1.378 59.539 58.200 -0.064 0.000 1.502 239 S CB -0.803 62.368 63.200 -0.048 0.000 1.893 239 S HN 0.947 nan 8.310 nan 0.000 0.610 240 R N 1.782 122.203 120.500 -0.131 0.000 2.216 240 R HA 0.592 4.933 4.340 0.001 0.000 0.332 240 R C -0.802 175.329 176.300 -0.282 0.000 1.056 240 R CA -0.468 55.502 56.100 -0.216 0.000 0.901 240 R CB 0.362 30.550 30.300 -0.187 0.000 1.039 240 R HN 0.312 nan 8.270 nan 0.000 0.456 241 L N 3.101 124.071 121.223 -0.422 0.000 2.294 241 L HA 0.316 4.657 4.340 0.001 0.000 0.283 241 L C -0.331 176.121 176.870 -0.697 0.000 1.015 241 L CA -0.014 54.577 54.840 -0.416 0.000 0.831 241 L CB 1.745 43.627 42.059 -0.295 0.000 1.217 241 L HN 0.856 nan 8.230 nan 0.000 0.420 242 T N 4.685 118.982 114.554 -0.429 0.000 2.909 242 T HA 0.671 5.022 4.350 0.001 0.000 0.289 242 T C -0.655 174.062 174.700 0.028 0.000 1.005 242 T CA -0.120 61.854 62.100 -0.210 0.000 1.084 242 T CB 0.311 69.150 68.868 -0.048 0.000 0.975 242 T HN 0.488 nan 8.240 nan 0.000 0.509 243 I N 6.008 126.744 120.570 0.277 0.000 2.731 243 I HA 0.514 4.685 4.170 0.001 0.000 0.289 243 I C -2.728 173.530 176.117 0.235 0.000 1.399 243 I CA -1.507 59.887 61.300 0.158 0.000 1.048 243 I CB 2.931 40.868 38.000 -0.105 0.000 1.345 243 I HN 0.525 nan 8.210 nan 0.000 0.425 244 P HA 0.448 nan 4.420 nan 0.000 0.328 244 P C -1.714 175.781 177.300 0.326 0.000 1.512 244 P CA -0.712 62.567 63.100 0.297 0.000 1.268 244 P CB 2.324 34.130 31.700 0.176 0.000 1.766 245 c N 3.695 122.451 118.600 0.259 0.000 2.317 245 c HA 0.428 4.999 4.570 0.001 0.000 0.306 245 c C 0.369 174.468 174.090 0.015 0.000 1.087 245 c CA -0.557 55.757 56.329 -0.024 0.000 1.529 245 c CB -1.451 40.804 42.510 -0.426 0.000 1.880 245 c HN 0.541 nan 8.230 nan 0.000 0.417 246 K N 4.516 124.932 120.400 0.027 0.000 2.285 246 K HA 0.527 4.847 4.320 0.001 0.000 0.286 246 K C -0.138 176.487 176.600 0.043 0.000 1.072 246 K CA -0.268 56.046 56.287 0.045 0.000 0.913 246 K CB 0.657 33.173 32.500 0.026 0.000 1.067 246 K HN 0.627 nan 8.250 nan 0.000 0.479 247 V N 2.065 122.023 119.914 0.073 0.000 2.547 247 V HA 0.549 4.670 4.120 0.001 0.000 0.299 247 V C -0.817 175.382 176.094 0.175 0.000 1.040 247 V CA -1.025 61.329 62.300 0.090 0.000 0.913 247 V CB 1.080 32.936 31.823 0.055 0.000 0.992 247 V HN 0.695 nan 8.190 nan 0.000 0.449 248 F N 5.790 125.747 119.950 0.012 0.000 2.334 248 F HA 0.679 5.207 4.527 0.001 0.000 0.367 248 F C -0.483 175.337 175.800 0.034 0.000 1.115 248 F CA -1.616 56.397 58.000 0.021 0.000 1.116 248 F CB 0.748 39.752 39.000 0.007 0.000 1.230 248 F HN 0.525 nan 8.300 nan 0.000 0.484 249 L N 6.944 127.962 121.223 -0.342 0.000 2.278 249 L HA 0.320 4.660 4.340 0.001 0.000 0.287 249 L C 1.572 177.947 176.870 -0.825 0.000 1.072 249 L CA -0.246 54.326 54.840 -0.446 0.000 0.819 249 L CB 1.042 43.027 42.059 -0.123 0.000 1.176 249 L HN 0.868 nan 8.230 nan 0.000 0.435 250 G N 2.450 110.714 108.800 -0.892 0.000 2.469 250 G HA2 -0.172 3.788 3.960 0.001 0.000 0.220 250 G HA3 -0.172 3.788 3.960 0.001 0.000 0.220 250 G C 0.660 175.429 174.900 -0.218 0.000 1.136 250 G CA 1.167 45.882 45.100 -0.642 0.000 0.759 250 G HN 0.607 nan 8.290 nan 0.000 0.562 251 T N -3.578 110.878 114.554 -0.162 0.000 2.909 251 T HA 0.564 4.915 4.350 0.001 0.000 0.299 251 T C 0.173 174.828 174.700 -0.075 0.000 1.073 251 T CA -0.053 62.012 62.100 -0.058 0.000 0.999 251 T CB 1.918 70.751 68.868 -0.058 0.000 1.098 251 T HN 0.501 nan 8.240 nan 0.000 0.477 252 G N 1.741 110.482 108.800 -0.097 0.000 2.305 252 G HA2 0.408 4.368 3.960 0.001 0.000 0.281 252 G HA3 0.408 4.368 3.960 0.001 0.000 0.281 252 G C 0.543 175.267 174.900 -0.293 0.000 1.085 252 G CA 0.178 45.056 45.100 -0.370 0.000 1.211 252 G HN 1.405 nan 8.290 nan 0.000 0.421 253 T N 0.409 114.852 114.554 -0.185 0.000 4.003 253 T HA 0.375 4.725 4.350 0.001 0.000 0.239 253 T C -2.411 172.237 174.700 -0.086 0.000 0.992 253 T CA -1.001 61.019 62.100 -0.134 0.000 1.317 253 T CB 1.789 70.594 68.868 -0.105 0.000 0.940 253 T HN 0.169 nan 8.240 nan 0.000 0.593 254 P HA 0.176 nan 4.420 nan 0.000 0.261 254 P C 1.453 178.735 177.300 -0.030 0.000 1.650 254 P CA -0.366 62.722 63.100 -0.020 0.000 0.846 254 P CB -0.326 31.385 31.700 0.018 0.000 1.758 255 L N -2.652 118.542 121.223 -0.048 0.000 1.946 255 L HA 0.080 4.420 4.340 0.001 0.000 0.213 255 L C 1.869 178.715 176.870 -0.040 0.000 1.149 255 L CA 1.436 56.248 54.840 -0.047 0.000 0.910 255 L CB -1.850 40.175 42.059 -0.057 0.000 0.939 255 L HN -0.174 nan 8.230 nan 0.000 0.501 256 T N 0.029 114.551 114.554 -0.053 0.000 3.163 256 T HA 0.007 4.358 4.350 0.001 0.000 0.260 256 T C 0.701 175.360 174.700 -0.068 0.000 1.156 256 T CA 0.143 62.204 62.100 -0.065 0.000 1.072 256 T CB -0.892 67.923 68.868 -0.088 0.000 0.937 256 T HN 0.493 nan 8.240 nan 0.000 0.528 257 T N 3.807 118.334 114.554 -0.044 0.000 2.934 257 T HA 0.234 4.585 4.350 0.001 0.000 0.306 257 T C -0.265 174.444 174.700 0.016 0.000 1.042 257 T CA 0.383 62.472 62.100 -0.019 0.000 1.145 257 T CB 0.221 69.088 68.868 -0.002 0.000 0.982 257 T HN 0.153 nan 8.240 nan 0.000 0.544 258 M N 3.978 123.609 119.600 0.051 0.000 2.267 258 M HA 0.339 4.819 4.480 0.001 0.000 0.289 258 M C -1.120 175.281 176.300 0.168 0.000 1.043 258 M CA -0.941 54.426 55.300 0.111 0.000 0.928 258 M CB 1.866 34.540 32.600 0.123 0.000 1.613 258 M HN 0.312 nan 8.290 nan 0.000 0.450 259 L N 4.441 125.766 121.223 0.171 0.000 2.407 259 L HA 0.307 4.647 4.340 0.001 0.000 0.261 259 L C -1.407 175.629 176.870 0.276 0.000 1.108 259 L CA 0.113 55.054 54.840 0.168 0.000 0.995 259 L CB -0.123 42.012 42.059 0.127 0.000 1.349 259 L HN 0.825 nan 8.230 nan 0.000 0.423 260 W N 5.581 126.941 121.300 0.099 0.000 2.331 260 W HA 0.281 4.941 4.660 0.000 0.000 0.306 260 W C -0.774 175.826 176.519 0.135 0.000 1.162 260 W CA -0.980 56.450 57.345 0.142 0.000 1.232 260 W CB 0.586 30.130 29.460 0.140 0.000 1.235 260 W HN 0.385 nan 8.180 nan 0.000 0.479 261 W N 7.315 128.459 121.300 -0.259 0.000 2.361 261 W HA 0.492 5.153 4.660 0.001 0.000 0.309 261 W C -0.855 175.263 176.519 -0.669 0.000 1.122 261 W CA -0.482 56.634 57.345 -0.381 0.000 1.208 261 W CB 1.708 31.089 29.460 -0.133 0.000 1.246 261 W HN 0.313 nan 8.180 nan 0.000 0.490 262 T N 3.017 117.380 114.554 -0.318 0.000 2.952 262 T HA 0.464 4.815 4.350 0.001 0.000 0.305 262 T C 0.805 175.501 174.700 -0.007 0.000 1.064 262 T CA 0.153 62.053 62.100 -0.334 0.000 1.008 262 T CB 1.361 69.636 68.868 -0.988 0.000 1.078 262 T HN 0.441 nan 8.240 nan 0.000 0.459 263 A N 3.910 126.762 122.820 0.053 0.000 1.948 263 A HA -0.015 4.305 4.320 0.001 0.000 0.220 263 A C 1.710 179.185 177.584 -0.183 0.000 1.177 263 A CA 2.792 54.737 52.037 -0.154 0.000 0.636 263 A CB -0.602 17.971 19.000 -0.712 0.000 0.815 263 A HN 0.971 nan 8.150 nan 0.000 0.449 264 N N -4.314 114.281 118.700 -0.175 0.000 2.475 264 N HA -0.130 4.611 4.740 0.001 0.000 0.298 264 N C 0.259 175.720 175.510 -0.082 0.000 1.308 264 N CA 1.403 54.370 53.050 -0.139 0.000 2.467 264 N CB -0.667 37.742 38.487 -0.129 0.000 1.978 264 N HN 0.366 nan 8.380 nan 0.000 1.167 265 D N -0.859 119.500 120.400 -0.069 0.000 2.531 265 D HA 0.156 4.797 4.640 0.001 0.000 0.263 265 D C 1.680 178.019 176.300 0.066 0.000 1.057 265 D CA 1.773 55.779 54.000 0.011 0.000 0.909 265 D CB -1.032 39.768 40.800 0.000 0.000 1.236 265 D HN 0.365 nan 8.370 nan 0.000 0.494 266 T N -1.833 112.725 114.554 0.007 0.000 2.665 266 T HA -0.297 4.053 4.350 0.001 0.000 0.268 266 T C 1.146 176.016 174.700 0.282 0.000 1.035 266 T CA 2.318 64.468 62.100 0.084 0.000 1.151 266 T CB -0.663 68.169 68.868 -0.059 0.000 0.862 266 T HN 0.524 nan 8.240 nan 0.000 0.438 267 H N -1.001 118.164 119.070 0.159 0.000 3.844 267 H HA -0.145 4.411 4.556 0.001 0.000 0.156 267 H C 0.795 176.309 175.328 0.310 0.000 0.843 267 H CA 0.516 56.775 56.048 0.352 0.000 1.249 267 H CB -1.114 28.895 29.762 0.412 0.000 0.886 267 H HN 0.276 nan 8.280 nan 0.000 0.444 268 I N -0.616 120.169 120.570 0.357 0.000 5.405 268 I HA -0.302 3.869 4.170 0.001 0.000 0.184 268 I C 0.149 176.464 176.117 0.329 0.000 1.786 268 I CA 1.970 63.466 61.300 0.327 0.000 1.490 268 I CB -0.893 37.256 38.000 0.249 0.000 3.212 268 I HN 0.567 nan 8.210 nan 0.000 0.244 269 E N -0.775 119.622 120.200 0.327 0.000 2.413 269 E HA 0.411 4.761 4.350 0.001 0.000 0.277 269 E C 0.402 177.078 176.600 0.128 0.000 0.958 269 E CA 0.002 56.525 56.400 0.205 0.000 0.779 269 E CB 2.006 31.820 29.700 0.190 0.000 1.278 269 E HN 0.003 nan 8.360 nan 0.000 0.456 270 S N -0.012 115.733 115.700 0.075 0.000 3.405 270 S HA -0.293 4.177 4.470 0.001 0.000 0.378 270 S C 0.232 174.872 174.600 0.066 0.000 1.012 270 S CA 1.180 59.405 58.200 0.041 0.000 1.144 270 S CB -0.961 62.233 63.200 -0.009 0.000 0.903 270 S HN 0.686 nan 8.310 nan 0.000 0.470 271 A N -0.961 121.927 122.820 0.113 0.000 1.547 271 A HA 0.274 4.595 4.320 0.001 0.000 0.206 271 A C 0.766 178.460 177.584 0.183 0.000 1.773 271 A CA 0.510 52.629 52.037 0.137 0.000 1.530 271 A CB -0.538 18.562 19.000 0.167 0.000 1.435 271 A HN 0.523 nan 8.150 nan 0.000 0.420 272 Y N 1.831 122.179 120.300 0.081 0.000 2.475 272 Y HA 0.292 4.842 4.550 0.001 0.000 0.289 272 Y C -2.163 173.774 175.900 0.062 0.000 1.121 272 Y CA 0.183 58.326 58.100 0.071 0.000 1.257 272 Y CB 0.167 38.684 38.460 0.095 0.000 1.026 272 Y HN 0.212 nan 8.280 nan 0.000 0.555 273 P HA 0.341 nan 4.420 nan 0.000 0.306 273 P C 0.191 177.475 177.300 -0.027 0.000 1.399 273 P CA -0.420 62.645 63.100 -0.059 0.000 0.992 273 P CB 2.021 33.731 31.700 0.016 0.000 1.148 274 G N 0.787 109.556 108.800 -0.052 0.000 3.088 274 G HA2 0.400 4.361 3.960 0.001 0.000 0.217 274 G HA3 0.400 4.361 3.960 0.001 0.000 0.217 274 G C 0.773 175.659 174.900 -0.023 0.000 1.159 274 G CA 0.212 45.296 45.100 -0.027 0.000 0.760 274 G HN 0.794 nan 8.290 nan 0.000 0.550 275 G N 0.406 109.187 108.800 -0.031 0.000 3.272 275 G HA2 -0.162 3.798 3.960 0.001 0.000 0.219 275 G HA3 -0.162 3.798 3.960 0.001 0.000 0.219 275 G C 1.376 176.255 174.900 -0.034 0.000 0.952 275 G CA 0.245 45.333 45.100 -0.020 0.000 0.833 275 G HN 0.342 nan 8.290 nan 0.000 0.608 276 R N 0.508 120.963 120.500 -0.075 0.000 2.092 276 R HA 0.186 4.527 4.340 0.001 0.000 0.231 276 R C 0.475 176.729 176.300 -0.077 0.000 1.119 276 R CA 1.546 57.584 56.100 -0.103 0.000 0.970 276 R CB -0.460 29.728 30.300 -0.187 0.000 0.864 276 R HN 0.623 nan 8.270 nan 0.000 0.440 277 V N 1.179 121.059 119.914 -0.057 0.000 2.777 277 V HA 0.436 4.556 4.120 0.001 0.000 0.306 277 V C -0.439 175.702 176.094 0.078 0.000 1.112 277 V CA -0.611 61.708 62.300 0.032 0.000 0.917 277 V CB 2.111 34.016 31.823 0.137 0.000 1.018 277 V HN 0.529 nan 8.190 nan 0.000 0.426 278 T N -0.370 114.222 114.554 0.063 0.000 2.711 278 T HA 0.734 5.084 4.350 0.001 0.000 0.302 278 T C -1.597 173.114 174.700 0.019 0.000 1.373 278 T CA -0.797 61.340 62.100 0.062 0.000 1.000 278 T CB 2.543 71.444 68.868 0.055 0.000 1.483 278 T HN 0.887 nan 8.240 nan 0.000 0.499 279 E N 0.660 120.871 120.200 0.018 0.000 2.218 279 E HA 0.558 4.908 4.350 0.001 0.000 0.263 279 E C 0.177 176.766 176.600 -0.019 0.000 0.879 279 E CA -0.852 55.527 56.400 -0.035 0.000 0.762 279 E CB 1.540 31.230 29.700 -0.018 0.000 1.166 279 E HN 0.900 nan 8.360 nan 0.000 0.415 280 G N 3.790 112.540 108.800 -0.083 0.000 3.152 280 G HA2 0.310 4.271 3.960 0.001 0.000 0.157 280 G HA3 0.310 4.271 3.960 0.001 0.000 0.157 280 G C -1.655 173.217 174.900 -0.047 0.000 1.786 280 G CA -0.314 44.748 45.100 -0.062 0.000 1.055 280 G HN 0.581 nan 8.290 nan 0.000 0.528 281 P HA 0.268 nan 4.420 nan 0.000 0.280 281 P C -0.618 176.660 177.300 -0.037 0.000 1.278 281 P CA 0.027 63.100 63.100 -0.046 0.000 0.787 281 P CB 0.577 32.239 31.700 -0.063 0.000 1.163 282 R N -1.644 118.841 120.500 -0.025 0.000 2.855 282 R HA 0.555 4.895 4.340 0.001 0.000 0.266 282 R C -0.468 175.805 176.300 -0.044 0.000 1.034 282 R CA -0.872 55.225 56.100 -0.005 0.000 0.944 282 R CB 1.390 31.709 30.300 0.033 0.000 1.219 282 R HN 0.437 nan 8.270 nan 0.000 0.474 283 Q N 1.288 121.065 119.800 -0.039 0.000 2.294 283 Q HA 0.167 4.508 4.340 0.001 0.000 0.264 283 Q C -1.268 174.688 176.000 -0.074 0.000 0.992 283 Q CA -0.397 55.311 55.803 -0.159 0.000 0.747 283 Q CB 2.514 31.045 28.738 -0.344 0.000 1.262 283 Q HN 0.451 nan 8.270 nan 0.000 0.452 284 E N 3.234 123.398 120.200 -0.061 0.000 1.998 284 E HA 0.056 4.406 4.350 0.001 0.000 0.257 284 E C -0.172 176.426 176.600 -0.003 0.000 1.038 284 E CA -0.101 56.331 56.400 0.054 0.000 0.869 284 E CB 0.469 30.238 29.700 0.115 0.000 1.135 284 E HN 0.621 nan 8.360 nan 0.000 0.430 285 Y N 1.774 122.063 120.300 -0.020 0.000 2.181 285 Y HA -0.322 4.229 4.550 0.001 0.000 0.288 285 Y C 1.902 177.662 175.900 -0.233 0.000 1.146 285 Y CA 1.755 59.804 58.100 -0.084 0.000 1.164 285 Y CB 0.174 38.600 38.460 -0.057 0.000 0.982 285 Y HN 0.538 nan 8.280 nan 0.000 0.515 286 S N -2.176 113.335 115.700 -0.315 0.000 1.619 286 S HA -0.385 4.086 4.470 0.001 0.000 0.235 286 S C 0.778 175.142 174.600 -0.392 0.000 0.805 286 S CA 0.939 58.558 58.200 -0.968 0.000 1.403 286 S CB -0.905 61.755 63.200 -0.902 0.000 1.782 286 S HN 0.559 nan 8.310 nan 0.000 0.524 287 E N 0.964 121.086 120.200 -0.130 0.000 3.439 287 E HA -0.276 4.075 4.350 0.001 0.000 0.385 287 E C 0.226 176.786 176.600 -0.067 0.000 1.557 287 E CA 1.581 57.948 56.400 -0.054 0.000 1.684 287 E CB -1.407 28.257 29.700 -0.060 0.000 1.677 287 E HN 0.706 nan 8.360 nan 0.000 0.455 288 N N 2.655 121.330 118.700 -0.043 0.000 2.219 288 N HA -0.126 4.614 4.740 0.001 0.000 0.263 288 N C 0.921 176.432 175.510 0.001 0.000 1.269 288 N CA 1.053 54.094 53.050 -0.015 0.000 0.831 288 N CB 0.226 38.712 38.487 -0.002 0.000 1.059 288 N HN 0.488 nan 8.380 nan 0.000 0.475 289 N N 3.223 121.932 118.700 0.014 0.000 2.053 289 N HA -0.312 4.428 4.740 0.001 0.000 0.200 289 N C 1.371 176.932 175.510 0.085 0.000 1.041 289 N CA 2.753 55.826 53.050 0.038 0.000 0.882 289 N CB -0.301 38.209 38.487 0.039 0.000 1.080 289 N HN 0.758 nan 8.380 nan 0.000 0.481 290 E N -0.323 119.932 120.200 0.091 0.000 2.085 290 E HA -0.170 4.180 4.350 0.001 0.000 0.194 290 E C -0.025 176.684 176.600 0.182 0.000 0.994 290 E CA 0.842 57.315 56.400 0.122 0.000 0.801 290 E CB -0.755 29.004 29.700 0.100 0.000 0.743 290 E HN 0.422 nan 8.360 nan 0.000 0.453 291 N N 0.156 118.969 118.700 0.190 0.000 2.381 291 N HA 0.235 4.975 4.740 0.001 0.000 0.254 291 N C -1.026 174.644 175.510 0.266 0.000 1.264 291 N CA 0.004 53.215 53.050 0.269 0.000 0.942 291 N CB 0.390 39.095 38.487 0.363 0.000 1.190 291 N HN 0.101 nan 8.380 nan 0.000 0.495 292 Y N -0.633 119.737 120.300 0.116 0.000 2.513 292 Y HA 0.550 5.101 4.550 0.001 0.000 0.340 292 Y C -0.574 175.395 175.900 0.115 0.000 1.055 292 Y CA -0.655 57.500 58.100 0.093 0.000 1.020 292 Y CB 1.632 40.115 38.460 0.038 0.000 1.301 292 Y HN 0.273 nan 8.280 nan 0.000 0.453 293 I N 2.288 122.992 120.570 0.223 0.000 2.913 293 I HA 0.415 4.586 4.170 0.001 0.000 0.302 293 I C -1.216 175.039 176.117 0.231 0.000 1.246 293 I CA -0.854 60.576 61.300 0.217 0.000 1.010 293 I CB 2.790 40.900 38.000 0.183 0.000 1.259 293 I HN 0.532 nan 8.210 nan 0.000 0.434 294 E N 3.039 123.358 120.200 0.199 0.000 2.343 294 E HA 0.802 5.153 4.350 0.001 0.000 0.270 294 E C -1.970 174.738 176.600 0.181 0.000 0.895 294 E CA -0.639 55.869 56.400 0.180 0.000 0.767 294 E CB 3.011 32.789 29.700 0.130 0.000 1.248 294 E HN 0.332 nan 8.360 nan 0.000 0.440 295 V N 4.118 124.138 119.914 0.177 0.000 2.777 295 V HA 0.464 4.585 4.120 0.001 0.000 0.306 295 V C -2.491 173.692 176.094 0.148 0.000 1.112 295 V CA -1.224 61.185 62.300 0.181 0.000 0.917 295 V CB 1.978 33.960 31.823 0.265 0.000 1.018 295 V HN 0.653 nan 8.190 nan 0.000 0.426 296 P HA 0.754 nan 4.420 nan 0.000 0.292 296 P C -1.770 175.629 177.300 0.166 0.000 1.304 296 P CA -0.924 62.297 63.100 0.200 0.000 0.848 296 P CB 2.156 34.065 31.700 0.347 0.000 1.260 297 L N 0.446 121.677 121.223 0.014 0.000 2.595 297 L HA 0.432 4.772 4.340 0.001 0.000 0.259 297 L C 0.102 176.772 176.870 -0.334 0.000 1.033 297 L CA -0.140 54.563 54.840 -0.228 0.000 0.901 297 L CB 1.098 42.835 42.059 -0.537 0.000 1.151 297 L HN 0.324 nan 8.230 nan 0.000 0.453 298 I N 2.588 122.894 120.570 -0.441 0.000 2.452 298 I HA 0.394 4.564 4.170 0.001 0.000 0.287 298 I C -1.273 174.832 176.117 -0.020 0.000 1.079 298 I CA 0.189 61.226 61.300 -0.439 0.000 1.387 298 I CB 0.524 37.920 38.000 -1.006 0.000 1.404 298 I HN 0.345 nan 8.210 nan 0.000 0.522 299 F N 5.076 124.873 119.950 -0.255 0.000 2.539 299 F HA 0.324 4.852 4.527 0.001 0.000 0.318 299 F C -0.469 175.254 175.800 -0.128 0.000 1.135 299 F CA -1.513 56.380 58.000 -0.178 0.000 0.915 299 F CB 1.658 40.591 39.000 -0.112 0.000 1.176 299 F HN 0.403 nan 8.300 nan 0.000 0.440 300 D N 6.234 126.613 120.400 -0.035 0.000 2.522 300 D HA 0.250 4.890 4.640 0.001 0.000 0.218 300 D C -1.830 174.438 176.300 -0.054 0.000 1.149 300 D CA -1.337 52.644 54.000 -0.032 0.000 0.981 300 D CB 0.670 41.445 40.800 -0.041 0.000 1.041 300 D HN 0.156 nan 8.370 nan 0.000 0.518 301 P HA -0.211 nan 4.420 nan 0.000 0.218 301 P C 0.826 178.105 177.300 -0.036 0.000 1.154 301 P CA 0.901 64.006 63.100 0.008 0.000 0.872 301 P CB 0.382 32.104 31.700 0.036 0.000 0.790 302 V N -3.735 116.157 119.914 -0.036 0.000 3.485 302 V HA 0.175 4.295 4.120 0.001 0.000 0.280 302 V C 0.333 176.402 176.094 -0.041 0.000 1.495 302 V CA 0.834 63.112 62.300 -0.037 0.000 1.018 302 V CB 0.588 32.398 31.823 -0.022 0.000 0.818 302 V HN 0.132 nan 8.190 nan 0.000 0.436 303 T N 0.163 114.691 114.554 -0.043 0.000 2.886 303 T HA 0.565 4.916 4.350 0.001 0.000 0.330 303 T C -1.067 173.619 174.700 -0.024 0.000 1.488 303 T CA -0.904 61.176 62.100 -0.034 0.000 1.054 303 T CB 2.097 70.951 68.868 -0.024 0.000 1.348 303 T HN 0.359 nan 8.240 nan 0.000 0.489 304 R N 0.909 121.403 120.500 -0.010 0.000 2.576 304 R HA 0.551 4.891 4.340 0.001 0.000 0.283 304 R C -0.012 176.312 176.300 0.040 0.000 1.493 304 R CA -0.743 55.372 56.100 0.025 0.000 1.170 304 R CB 1.436 31.741 30.300 0.008 0.000 1.189 304 R HN 0.779 nan 8.270 nan 0.000 0.542 305 E N 1.715 121.944 120.200 0.050 0.000 2.152 305 E HA -0.116 4.235 4.350 0.001 0.000 0.195 305 E C 0.835 177.476 176.600 0.068 0.000 0.934 305 E CA 0.816 57.242 56.400 0.043 0.000 0.869 305 E CB 0.337 30.051 29.700 0.022 0.000 0.842 305 E HN 0.696 nan 8.360 nan 0.000 0.472 306 D N 1.587 122.043 120.400 0.095 0.000 2.203 306 D HA -0.259 4.381 4.640 0.001 0.000 0.199 306 D C 1.201 177.581 176.300 0.133 0.000 0.997 306 D CA 0.666 54.738 54.000 0.120 0.000 0.863 306 D CB -0.178 40.718 40.800 0.161 0.000 0.928 306 D HN 0.221 nan 8.370 nan 0.000 0.458 307 L N -0.231 121.069 121.223 0.127 0.000 4.089 307 L HA -0.239 4.101 4.340 0.001 0.000 0.408 307 L C -0.702 176.276 176.870 0.179 0.000 1.184 307 L CA 1.496 56.409 54.840 0.121 0.000 0.947 307 L CB -2.479 39.632 42.059 0.088 0.000 2.066 307 L HN 0.786 nan 8.230 nan 0.000 0.851 308 H N -0.697 118.412 119.070 0.065 0.000 3.151 308 H HA 0.676 5.233 4.556 0.001 0.000 0.333 308 H C -1.054 174.264 175.328 -0.017 0.000 1.093 308 H CA -0.673 55.392 56.048 0.029 0.000 1.342 308 H CB 0.966 30.734 29.762 0.009 0.000 1.983 308 H HN 0.086 nan 8.280 nan 0.000 0.503 309 M N 3.661 122.897 119.600 -0.606 0.000 2.447 309 M HA 0.150 4.631 4.480 0.001 0.000 0.292 309 M C -1.847 174.130 176.300 -0.538 0.000 1.083 309 M CA -0.550 54.242 55.300 -0.847 0.000 0.907 309 M CB 1.792 33.832 32.600 -0.933 0.000 1.829 309 M HN 0.950 nan 8.290 nan 0.000 0.518 310 D N 1.993 122.074 120.400 -0.532 0.000 2.343 310 D HA 0.549 5.189 4.640 0.001 0.000 0.255 310 D C -1.012 175.002 176.300 -0.477 0.000 1.187 310 D CA 0.298 54.108 54.000 -0.317 0.000 0.875 310 D CB 0.235 40.915 40.800 -0.201 0.000 1.136 310 D HN 0.160 nan 8.370 nan 0.000 0.469 311 F N 1.014 120.933 119.950 -0.052 0.000 2.551 311 F HA 0.476 5.003 4.527 0.001 0.000 0.316 311 F C 0.439 176.250 175.800 0.018 0.000 1.089 311 F CA -0.897 57.110 58.000 0.011 0.000 0.915 311 F CB 2.394 41.445 39.000 0.084 0.000 1.186 311 F HN 0.201 nan 8.300 nan 0.000 0.456 312 K N 2.521 123.056 120.400 0.225 0.000 2.565 312 K HA 0.408 4.729 4.320 0.001 0.000 0.249 312 K C -1.663 174.717 176.600 -0.367 0.000 0.958 312 K CA -0.478 55.760 56.287 -0.082 0.000 0.806 312 K CB 1.734 34.147 32.500 -0.145 0.000 1.194 312 K HN 0.769 nan 8.250 nan 0.000 0.434 313 c N 4.953 123.205 118.600 -0.580 0.000 2.349 313 c HA 0.409 4.980 4.570 0.001 0.000 0.348 313 c C -0.034 173.718 174.090 -0.563 0.000 1.223 313 c CA -0.371 55.380 56.329 -0.962 0.000 1.746 313 c CB -0.358 41.510 42.510 -1.071 0.000 2.360 313 c HN 0.503 nan 8.230 nan 0.000 0.533 314 V N 7.792 127.418 119.914 -0.480 0.000 2.348 314 V HA 0.332 4.452 4.120 0.001 0.000 0.270 314 V C 0.194 176.258 176.094 -0.051 0.000 1.037 314 V CA 0.014 62.166 62.300 -0.246 0.000 0.872 314 V CB 1.394 33.159 31.823 -0.096 0.000 1.002 314 V HN 0.742 nan 8.190 nan 0.000 0.464 315 V N 6.495 126.375 119.914 -0.057 0.000 2.435 315 V HA 0.708 4.828 4.120 0.001 0.000 0.290 315 V C -0.884 175.337 176.094 0.212 0.000 1.030 315 V CA -0.152 62.186 62.300 0.063 0.000 0.881 315 V CB 1.573 33.395 31.823 -0.002 0.000 0.983 315 V HN 1.002 nan 8.190 nan 0.000 0.445 316 H N 5.762 124.929 119.070 0.162 0.000 3.083 316 H HA 0.651 5.207 4.556 0.000 0.000 0.339 316 H C -0.881 174.531 175.328 0.141 0.000 1.020 316 H CA -0.480 55.714 56.048 0.243 0.000 1.360 316 H CB 1.392 31.425 29.762 0.452 0.000 1.811 316 H HN 0.933 nan 8.280 nan 0.000 0.493 317 N N 1.058 119.611 118.700 -0.245 0.000 2.831 317 N HA 0.162 4.902 4.740 0.001 0.000 0.276 317 N C 0.646 175.970 175.510 -0.309 0.000 1.416 317 N CA -0.142 52.714 53.050 -0.323 0.000 0.799 317 N CB 0.696 39.113 38.487 -0.117 0.000 1.554 317 N HN 0.404 nan 8.380 nan 0.000 0.541 318 T N -0.900 113.540 114.554 -0.191 0.000 2.897 318 T HA -0.006 4.344 4.350 0.001 0.000 0.271 318 T C 1.010 175.700 174.700 -0.017 0.000 1.084 318 T CA 1.200 63.242 62.100 -0.096 0.000 1.123 318 T CB -0.424 68.402 68.868 -0.070 0.000 0.865 318 T HN 0.422 nan 8.240 nan 0.000 0.496 319 L N 0.799 122.017 121.223 -0.008 0.000 2.585 319 L HA 0.326 4.667 4.340 0.001 0.000 0.226 319 L C 0.604 177.515 176.870 0.068 0.000 1.113 319 L CA 0.122 54.976 54.840 0.022 0.000 0.876 319 L CB 0.053 42.111 42.059 -0.000 0.000 1.072 319 L HN 0.389 nan 8.230 nan 0.000 0.468 320 S N -1.165 114.610 115.700 0.125 0.000 2.570 320 S HA 0.312 4.783 4.470 0.001 0.000 0.286 320 S C -1.267 173.568 174.600 0.392 0.000 1.143 320 S CA -0.646 57.667 58.200 0.189 0.000 0.921 320 S CB 1.007 64.269 63.200 0.103 0.000 1.108 320 S HN 0.093 nan 8.310 nan 0.000 0.456 321 F N 2.939 122.989 119.950 0.167 0.000 2.361 321 F HA 0.549 5.076 4.527 0.001 0.000 0.364 321 F C 0.230 176.055 175.800 0.041 0.000 1.120 321 F CA -0.201 57.862 58.000 0.105 0.000 1.102 321 F CB 0.856 39.801 39.000 -0.091 0.000 1.183 321 F HN 0.756 nan 8.300 nan 0.000 0.476 322 Q N 3.244 122.889 119.800 -0.258 0.000 2.445 322 Q HA 0.578 4.918 4.340 0.001 0.000 0.281 322 Q C -1.025 174.713 176.000 -0.437 0.000 1.101 322 Q CA -1.021 54.614 55.803 -0.279 0.000 0.833 322 Q CB 2.682 31.351 28.738 -0.116 0.000 1.416 322 Q HN 0.641 nan 8.270 nan 0.000 0.451 323 T N -0.028 114.336 114.554 -0.317 0.000 2.769 323 T HA 0.685 5.035 4.350 0.001 0.000 0.306 323 T C -2.256 172.310 174.700 -0.224 0.000 1.400 323 T CA -0.457 61.452 62.100 -0.319 0.000 1.007 323 T CB 1.345 70.005 68.868 -0.347 0.000 1.392 323 T HN 0.371 nan 8.240 nan 0.000 0.500 324 L N 1.509 122.598 121.223 -0.223 0.000 2.545 324 L HA 0.731 5.071 4.340 0.001 0.000 0.258 324 L C -1.086 175.708 176.870 -0.127 0.000 0.942 324 L CA -0.305 54.437 54.840 -0.163 0.000 0.855 324 L CB 2.084 44.038 42.059 -0.174 0.000 1.374 324 L HN 0.722 nan 8.230 nan 0.000 0.411 325 R N 0.731 121.189 120.500 -0.070 0.000 2.888 325 R HA 0.947 5.287 4.340 0.001 0.000 0.266 325 R C -1.261 175.044 176.300 0.009 0.000 1.020 325 R CA -0.545 55.543 56.100 -0.020 0.000 0.963 325 R CB 2.436 32.720 30.300 -0.027 0.000 1.197 325 R HN 0.752 nan 8.270 nan 0.000 0.481 326 T N -1.729 112.854 114.554 0.048 0.000 2.864 326 T HA 0.385 4.736 4.350 0.001 0.000 0.299 326 T C -0.078 174.656 174.700 0.056 0.000 1.166 326 T CA -0.811 61.321 62.100 0.053 0.000 1.007 326 T CB 1.807 70.721 68.868 0.076 0.000 1.219 326 T HN 0.325 nan 8.240 nan 0.000 0.506 327 T N 0.820 115.401 114.554 0.045 0.000 2.754 327 T HA 0.263 4.613 4.350 0.001 0.000 0.286 327 T C 1.824 176.556 174.700 0.054 0.000 0.997 327 T CA -0.536 61.589 62.100 0.041 0.000 0.982 327 T CB 0.810 69.694 68.868 0.028 0.000 1.027 327 T HN 0.478 nan 8.240 nan 0.000 0.529 328 V N 1.306 121.250 119.914 0.049 0.000 2.313 328 V HA -0.183 3.938 4.120 0.001 0.000 0.253 328 V C 1.275 177.404 176.094 0.057 0.000 1.070 328 V CA 2.371 64.705 62.300 0.057 0.000 1.057 328 V CB -1.067 30.782 31.823 0.044 0.000 0.653 328 V HN 1.066 nan 8.190 nan 0.000 0.450 329 K N -0.846 119.580 120.400 0.044 0.000 9.159 329 K HA -0.188 4.133 4.320 0.001 0.000 1.099 329 K C -0.053 176.563 176.600 0.025 0.000 1.762 329 K CA 0.407 56.715 56.287 0.035 0.000 0.974 329 K CB -0.922 31.602 32.500 0.040 0.000 1.833 329 K HN 0.189 nan 8.250 nan 0.000 0.387 330 E N 0.000 120.211 120.200 0.019 0.000 2.725 330 E HA 0.000 4.350 4.350 0.001 0.000 0.291 330 E CA 0.000 56.408 56.400 0.014 0.000 0.976 330 E CB 0.000 29.705 29.700 0.008 0.000 0.812 330 E HN 0.000 nan 8.360 nan 0.000 0.440