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 1tpb_1_2 DATA FIRST_RESID 4 DATA SEQUENCE RKFFVGGNWK MNGDKKSLGE LIHTLNGAKL SADTEVVCGA PSIYLDFARQ DATA SEQUENCE KLDAKIGVAA QNCYKVPKGA FTGEISPAMI KDIGAAWVIL GHSERRHVFG DATA SEQUENCE ESDELIGQKV AHALAEGLGV IACIGEKLDE REAGITEKVV FEQTKAIADN DATA SEQUENCE VKDWSKVVLA YDPVWAIGTG KTATPQQAQE VHEKLRGWLK THVSDAVAQS DATA SEQUENCE TRIIYGGSVT GGNCKELASQ HDVDGFLVGG ASLKPEFVDI INAKH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.382 176.300 0.136 0.000 0.893 4 R CA 0.000 56.159 56.100 0.098 0.000 0.921 4 R CB 0.000 30.357 30.300 0.094 0.000 0.687 5 K N 3.653 124.141 120.400 0.146 0.000 2.412 5 K HA 0.097 4.417 4.320 -0.000 0.000 0.284 5 K C -0.350 176.394 176.600 0.240 0.000 1.046 5 K CA -0.189 56.209 56.287 0.186 0.000 0.999 5 K CB 0.371 32.973 32.500 0.169 0.000 0.941 5 K HN 0.372 nan 8.250 nan 0.000 0.474 6 F N 5.292 125.296 119.950 0.090 0.000 2.623 6 F HA 0.031 4.557 4.527 -0.001 0.000 0.383 6 F C -0.639 175.230 175.800 0.116 0.000 1.077 6 F CA 0.459 58.505 58.000 0.076 0.000 1.268 6 F CB 0.129 39.155 39.000 0.044 0.000 1.053 6 F HN 0.464 nan 8.300 nan 0.000 0.571 7 F N 6.604 126.220 119.950 -0.555 0.000 2.493 7 F HA 0.613 5.140 4.527 -0.001 0.000 0.329 7 F C -1.583 173.910 175.800 -0.512 0.000 1.126 7 F CA -0.858 56.899 58.000 -0.404 0.000 0.937 7 F CB 1.195 40.032 39.000 -0.272 0.000 1.146 7 F HN 0.119 nan 8.300 nan 0.000 0.442 8 V N 5.494 124.978 119.914 -0.716 0.000 2.407 8 V HA 0.691 4.811 4.120 -0.000 0.000 0.291 8 V C 0.086 175.926 176.094 -0.424 0.000 1.018 8 V CA -0.617 61.455 62.300 -0.379 0.000 0.842 8 V CB 1.358 33.051 31.823 -0.216 0.000 0.996 8 V HN 0.963 nan 8.190 nan 0.000 0.426 9 G N 2.649 111.356 108.800 -0.155 0.000 2.415 9 G HA2 0.636 4.595 3.960 -0.000 0.000 0.327 9 G HA3 0.636 4.595 3.960 -0.000 0.000 0.327 9 G C -0.166 174.760 174.900 0.043 0.000 1.182 9 G CA -0.546 44.476 45.100 -0.130 0.000 0.924 9 G HN 0.973 nan 8.290 nan 0.000 0.470 10 G N 0.598 109.361 108.800 -0.061 0.000 2.370 10 G HA2 0.397 4.356 3.960 -0.000 0.000 0.317 10 G HA3 0.397 4.356 3.960 -0.000 0.000 0.317 10 G C -0.583 174.097 174.900 -0.366 0.000 1.162 10 G CA -0.604 44.298 45.100 -0.331 0.000 0.922 10 G HN 0.542 nan 8.290 nan 0.000 0.454 11 N N 2.495 121.066 118.700 -0.215 0.000 2.527 11 N HA 0.124 4.863 4.740 -0.000 0.000 0.236 11 N C 0.645 176.136 175.510 -0.032 0.000 0.999 11 N CA -1.143 51.794 53.050 -0.188 0.000 0.935 11 N CB 0.450 38.848 38.487 -0.150 0.000 1.132 11 N HN 0.517 nan 8.380 nan 0.000 0.511 12 W N 3.510 124.726 121.300 -0.141 0.000 2.611 12 W HA 0.064 4.724 4.660 -0.000 0.000 0.251 12 W C 1.070 177.537 176.519 -0.086 0.000 1.265 12 W CA -0.217 57.057 57.345 -0.119 0.000 1.295 12 W CB -0.750 28.660 29.460 -0.085 0.000 1.129 12 W HN 0.535 nan 8.180 nan 0.000 0.630 13 K N -1.336 119.118 120.400 0.090 0.000 2.009 13 K HA -0.331 3.989 4.320 -0.000 0.000 0.262 13 K C 0.396 177.041 176.600 0.075 0.000 1.647 13 K CA 1.411 57.712 56.287 0.023 0.000 0.655 13 K CB -1.486 31.011 32.500 -0.005 0.000 0.797 13 K HN 0.021 nan 8.250 nan 0.000 0.855 14 M N 2.569 122.206 119.600 0.061 0.000 3.347 14 M HA 0.129 4.609 4.480 -0.000 0.000 0.260 14 M C -1.161 175.182 176.300 0.072 0.000 1.362 14 M CA 0.017 55.362 55.300 0.075 0.000 1.497 14 M CB -0.312 32.325 32.600 0.062 0.000 1.080 14 M HN 0.291 nan 8.290 nan 0.000 0.592 15 N N 1.425 120.177 118.700 0.088 0.000 2.329 15 N HA 0.759 5.498 4.740 -0.000 0.000 0.282 15 N C -0.664 174.850 175.510 0.006 0.000 1.198 15 N CA -0.014 53.055 53.050 0.032 0.000 0.790 15 N CB 2.274 40.756 38.487 -0.009 0.000 1.579 15 N HN 0.664 nan 8.380 nan 0.000 0.475 16 G N 1.050 109.809 108.800 -0.068 0.000 2.619 16 G HA2 0.005 3.964 3.960 -0.000 0.000 0.686 16 G HA3 0.005 3.964 3.960 -0.000 0.000 0.686 16 G C -1.724 173.061 174.900 -0.191 0.000 1.256 16 G CA -0.542 44.446 45.100 -0.187 0.000 0.826 16 G HN 0.859 nan 8.290 nan 0.000 0.619 17 D N -1.275 118.914 120.400 -0.352 0.000 2.610 17 D HA 0.563 5.203 4.640 -0.000 0.000 0.271 17 D C 1.071 177.004 176.300 -0.611 0.000 1.174 17 D CA -0.778 53.004 54.000 -0.364 0.000 0.949 17 D CB 0.813 41.538 40.800 -0.126 0.000 1.430 17 D HN 0.490 nan 8.370 nan 0.000 0.467 18 K N -0.379 119.685 120.400 -0.559 0.000 2.063 18 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 18 K C 1.704 178.127 176.600 -0.294 0.000 1.048 18 K CA 1.283 57.171 56.287 -0.664 0.000 0.928 18 K CB -0.025 32.138 32.500 -0.561 0.000 0.713 18 K HN 0.377 nan 8.250 nan 0.000 0.442 19 K N 0.718 121.003 120.400 -0.191 0.000 1.985 19 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 19 K C 2.282 178.821 176.600 -0.101 0.000 1.047 19 K CA 2.016 58.243 56.287 -0.101 0.000 0.932 19 K CB -0.091 32.357 32.500 -0.086 0.000 0.716 19 K HN 0.167 nan 8.250 nan 0.000 0.439 20 S N 0.671 116.281 115.700 -0.149 0.000 2.406 20 S HA -0.067 4.403 4.470 -0.000 0.000 0.228 20 S C 2.094 176.572 174.600 -0.203 0.000 1.020 20 S CA 0.658 58.762 58.200 -0.160 0.000 0.965 20 S CB -0.406 62.692 63.200 -0.169 0.000 0.798 20 S HN 0.295 nan 8.310 nan 0.000 0.488 21 L N 1.221 122.299 121.223 -0.241 0.000 2.156 21 L HA 0.101 4.441 4.340 -0.000 0.000 0.208 21 L C 2.969 179.826 176.870 -0.023 0.000 1.095 21 L CA 1.010 55.699 54.840 -0.251 0.000 0.770 21 L CB -1.172 40.722 42.059 -0.275 0.000 0.914 21 L HN 0.529 nan 8.230 nan 0.000 0.439 22 G N -0.370 108.505 108.800 0.125 0.000 2.418 22 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 22 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 22 G C 1.435 176.363 174.900 0.047 0.000 1.158 22 G CA 0.677 45.871 45.100 0.157 0.000 0.771 22 G HN 0.391 nan 8.290 nan 0.000 0.545 23 E N -0.114 120.085 120.200 -0.001 0.000 2.023 23 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 23 E C 2.455 179.065 176.600 0.015 0.000 1.003 23 E CA 1.286 57.684 56.400 -0.003 0.000 0.809 23 E CB -0.266 29.408 29.700 -0.043 0.000 0.755 23 E HN 0.276 nan 8.360 nan 0.000 0.449 24 L N 1.271 122.455 121.223 -0.065 0.000 2.012 24 L HA -0.180 4.159 4.340 -0.000 0.000 0.210 24 L C 2.291 179.169 176.870 0.012 0.000 1.073 24 L CA 1.617 56.407 54.840 -0.083 0.000 0.748 24 L CB -0.516 41.369 42.059 -0.290 0.000 0.891 24 L HN 0.259 nan 8.230 nan 0.000 0.431 25 I N -1.358 119.226 120.570 0.023 0.000 2.226 25 I HA -0.324 3.845 4.170 -0.000 0.000 0.245 25 I C 2.476 178.649 176.117 0.093 0.000 1.100 25 I CA 1.432 62.783 61.300 0.086 0.000 1.374 25 I CB -0.409 37.624 38.000 0.055 0.000 1.057 25 I HN 0.413 nan 8.210 nan 0.000 0.413 26 H N 0.603 119.670 119.070 -0.006 0.000 2.387 26 H HA -0.158 4.398 4.556 -0.001 0.000 0.299 26 H C 2.253 177.586 175.328 0.007 0.000 1.090 26 H CA 2.145 58.191 56.048 -0.003 0.000 1.332 26 H CB -0.130 29.627 29.762 -0.007 0.000 1.386 26 H HN 0.130 nan 8.280 nan 0.000 0.516 27 T N 0.423 115.009 114.554 0.053 0.000 2.708 27 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 27 T C 2.229 176.924 174.700 -0.008 0.000 1.037 27 T CA 1.407 63.511 62.100 0.007 0.000 1.146 27 T CB -0.280 68.614 68.868 0.043 0.000 0.865 27 T HN 0.236 nan 8.240 nan 0.000 0.435 28 L N 0.976 122.222 121.223 0.039 0.000 2.056 28 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 28 L C 2.529 179.397 176.870 -0.004 0.000 1.078 28 L CA 0.933 55.805 54.840 0.053 0.000 0.749 28 L CB -0.522 41.622 42.059 0.141 0.000 0.901 28 L HN 0.198 nan 8.230 nan 0.000 0.433 29 N N 0.301 118.984 118.700 -0.028 0.000 2.166 29 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 29 N C 1.694 177.142 175.510 -0.104 0.000 1.019 29 N CA 1.518 54.532 53.050 -0.060 0.000 0.856 29 N CB -0.393 38.053 38.487 -0.068 0.000 0.993 29 N HN 0.332 nan 8.380 nan 0.000 0.426 30 G N -0.847 107.857 108.800 -0.160 0.000 2.939 30 G HA2 0.352 4.312 3.960 -0.000 0.000 0.210 30 G HA3 0.352 4.312 3.960 -0.000 0.000 0.210 30 G C 0.404 175.252 174.900 -0.088 0.000 1.160 30 G CA 0.307 45.316 45.100 -0.151 0.000 0.770 30 G HN 0.429 nan 8.290 nan 0.000 0.543 31 A N 0.152 122.932 122.820 -0.066 0.000 2.313 31 A HA 0.591 4.911 4.320 -0.000 0.000 0.261 31 A C 0.350 177.906 177.584 -0.046 0.000 1.090 31 A CA -0.474 51.535 52.037 -0.046 0.000 0.807 31 A CB 0.522 19.501 19.000 -0.034 0.000 1.055 31 A HN 0.160 nan 8.150 nan 0.000 0.492 32 K N 1.985 122.360 120.400 -0.043 0.000 2.266 32 K HA 0.476 4.796 4.320 -0.000 0.000 0.274 32 K C -1.378 175.184 176.600 -0.062 0.000 1.090 32 K CA -0.074 56.187 56.287 -0.043 0.000 0.925 32 K CB -0.053 32.428 32.500 -0.031 0.000 1.225 32 K HN 0.620 nan 8.250 nan 0.000 0.458 33 L N 2.767 123.948 121.223 -0.071 0.000 2.295 33 L HA 0.234 4.574 4.340 -0.000 0.000 0.285 33 L C 0.504 177.307 176.870 -0.112 0.000 1.035 33 L CA -0.850 53.929 54.840 -0.102 0.000 0.806 33 L CB 1.701 43.702 42.059 -0.097 0.000 1.214 33 L HN 0.593 nan 8.230 nan 0.000 0.426 34 S N 1.741 117.334 115.700 -0.178 0.000 2.563 34 S HA 0.059 4.529 4.470 -0.000 0.000 0.294 34 S C 1.231 175.758 174.600 -0.121 0.000 1.279 34 S CA 0.148 58.205 58.200 -0.239 0.000 1.069 34 S CB 0.950 63.821 63.200 -0.548 0.000 0.828 34 S HN 0.735 nan 8.310 nan 0.000 0.497 35 A N 4.211 126.996 122.820 -0.058 0.000 2.121 35 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 35 A C 1.487 179.082 177.584 0.019 0.000 1.154 35 A CA 1.227 53.259 52.037 -0.008 0.000 0.679 35 A CB -0.215 18.795 19.000 0.015 0.000 0.795 35 A HN 0.891 nan 8.150 nan 0.000 0.458 36 D N -0.142 120.275 120.400 0.029 0.000 2.328 36 D HA 0.051 4.690 4.640 -0.000 0.000 0.226 36 D C -0.274 176.095 176.300 0.115 0.000 1.066 36 D CA 0.548 54.601 54.000 0.088 0.000 0.861 36 D CB 0.226 41.121 40.800 0.159 0.000 0.912 36 D HN 0.233 nan 8.370 nan 0.000 0.521 37 T N 0.632 115.224 114.554 0.064 0.000 2.807 37 T HA 0.210 4.560 4.350 -0.000 0.000 0.279 37 T C -0.129 174.564 174.700 -0.012 0.000 0.993 37 T CA -0.649 61.505 62.100 0.089 0.000 0.970 37 T CB 2.619 71.528 68.868 0.068 0.000 0.950 37 T HN -0.072 nan 8.240 nan 0.000 0.441 38 E N 3.027 123.202 120.200 -0.042 0.000 2.105 38 E HA 0.410 4.760 4.350 -0.000 0.000 0.285 38 E C -0.954 175.396 176.600 -0.418 0.000 1.055 38 E CA -0.504 55.824 56.400 -0.120 0.000 0.843 38 E CB 0.462 30.195 29.700 0.055 0.000 1.067 38 E HN 0.308 nan 8.360 nan 0.000 0.398 39 V N 5.099 124.818 119.914 -0.325 0.000 2.435 39 V HA 0.408 4.528 4.120 -0.000 0.000 0.290 39 V C -0.294 175.591 176.094 -0.348 0.000 1.030 39 V CA -0.725 61.354 62.300 -0.368 0.000 0.881 39 V CB 1.659 33.364 31.823 -0.197 0.000 0.983 39 V HN 0.481 nan 8.190 nan 0.000 0.445 40 V N 3.203 122.857 119.914 -0.434 0.000 2.760 40 V HA 0.415 4.535 4.120 -0.000 0.000 0.309 40 V C -0.557 175.380 176.094 -0.263 0.000 1.077 40 V CA -0.501 61.588 62.300 -0.352 0.000 0.910 40 V CB 2.144 33.609 31.823 -0.597 0.000 1.008 40 V HN 0.971 nan 8.190 nan 0.000 0.424 41 C N 3.361 122.490 119.300 -0.284 0.000 2.298 41 C HA 0.736 5.196 4.460 -0.000 0.000 0.323 41 C C 0.934 175.522 174.990 -0.668 0.000 1.284 41 C CA -0.740 57.945 59.018 -0.555 0.000 1.577 41 C CB 0.584 27.939 27.740 -0.642 0.000 2.249 41 C HN 1.081 nan 8.230 nan 0.000 0.497 42 G N 2.578 110.927 108.800 -0.750 0.000 2.475 42 G HA2 0.565 4.525 3.960 -0.000 0.000 0.322 42 G HA3 0.565 4.525 3.960 -0.000 0.000 0.322 42 G C -0.027 174.525 174.900 -0.580 0.000 1.044 42 G CA 0.043 44.851 45.100 -0.487 0.000 1.047 42 G HN 1.100 nan 8.290 nan 0.000 0.436 43 A N 4.604 127.187 122.820 -0.395 0.000 2.282 43 A HA 0.874 5.194 4.320 -0.000 0.000 0.319 43 A C -2.346 175.314 177.584 0.126 0.000 1.121 43 A CA -1.567 50.459 52.037 -0.018 0.000 0.836 43 A CB 1.006 20.064 19.000 0.097 0.000 1.146 43 A HN 0.480 nan 8.150 nan 0.000 0.494 44 P HA 0.012 nan 4.420 nan 0.000 0.266 44 P C 1.053 178.420 177.300 0.111 0.000 1.195 44 P CA 0.657 63.865 63.100 0.179 0.000 0.768 44 P CB 0.712 32.584 31.700 0.286 0.000 0.838 45 S N 3.180 118.894 115.700 0.022 0.000 2.374 45 S HA -0.222 4.248 4.470 -0.000 0.000 0.227 45 S C 1.767 176.342 174.600 -0.041 0.000 1.037 45 S CA 1.376 59.573 58.200 -0.005 0.000 1.024 45 S CB -1.372 61.809 63.200 -0.030 0.000 0.861 45 S HN 0.415 nan 8.310 nan 0.000 0.456 46 I N -0.414 120.065 120.570 -0.152 0.000 2.530 46 I HA -0.151 4.018 4.170 -0.000 0.000 0.257 46 I C 1.292 177.195 176.117 -0.356 0.000 1.179 46 I CA 1.410 62.517 61.300 -0.322 0.000 1.440 46 I CB -0.510 37.142 38.000 -0.580 0.000 1.087 46 I HN 0.315 nan 8.210 nan 0.000 0.440 47 Y N -0.094 120.261 120.300 0.092 0.000 2.555 47 Y HA 0.260 4.809 4.550 -0.001 0.000 0.259 47 Y C 1.833 177.869 175.900 0.227 0.000 1.179 47 Y CA -0.319 57.886 58.100 0.175 0.000 1.230 47 Y CB -0.360 38.232 38.460 0.219 0.000 1.146 47 Y HN 0.011 nan 8.280 nan 0.000 0.526 48 L N -0.265 121.096 121.223 0.232 0.000 2.017 48 L HA -0.221 4.118 4.340 -0.000 0.000 0.208 48 L C 2.283 179.257 176.870 0.173 0.000 1.073 48 L CA 1.810 56.752 54.840 0.170 0.000 0.745 48 L CB -0.231 41.881 42.059 0.089 0.000 0.894 48 L HN 0.169 nan 8.230 nan 0.000 0.432 49 D N -0.156 120.344 120.400 0.167 0.000 2.097 49 D HA -0.262 4.378 4.640 -0.000 0.000 0.195 49 D C 2.030 178.451 176.300 0.203 0.000 0.989 49 D CA 1.222 55.311 54.000 0.150 0.000 0.827 49 D CB -0.110 40.765 40.800 0.126 0.000 0.966 49 D HN 0.187 nan 8.370 nan 0.000 0.456 50 F N 1.339 121.366 119.950 0.128 0.000 2.065 50 F HA -0.217 4.311 4.527 0.000 0.000 0.298 50 F C 2.182 178.064 175.800 0.138 0.000 1.112 50 F CA 2.331 60.416 58.000 0.142 0.000 1.212 50 F CB -0.817 38.309 39.000 0.210 0.000 0.975 50 F HN 0.018 nan 8.300 nan 0.000 0.476 51 A N 0.279 123.226 122.820 0.212 0.000 1.883 51 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 51 A C 2.232 179.821 177.584 0.009 0.000 1.186 51 A CA 2.045 54.141 52.037 0.098 0.000 0.624 51 A CB -0.887 18.287 19.000 0.290 0.000 0.822 51 A HN 0.436 nan 8.150 nan 0.000 0.444 52 R N 0.006 120.532 120.500 0.043 0.000 2.096 52 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 52 R C 2.189 178.485 176.300 -0.006 0.000 1.127 52 R CA 2.137 58.252 56.100 0.025 0.000 0.968 52 R CB -0.603 29.721 30.300 0.040 0.000 0.861 52 R HN 0.708 nan 8.270 nan 0.000 0.440 53 Q N -0.552 119.233 119.800 -0.024 0.000 2.172 53 Q HA -0.057 4.282 4.340 -0.000 0.000 0.200 53 Q C 1.511 177.456 176.000 -0.092 0.000 0.964 53 Q CA 1.119 56.897 55.803 -0.041 0.000 0.855 53 Q CB 0.142 28.866 28.738 -0.024 0.000 0.918 53 Q HN 0.113 nan 8.270 nan 0.000 0.444 54 K N 0.118 120.409 120.400 -0.183 0.000 2.242 54 K HA 0.130 4.450 4.320 -0.000 0.000 0.200 54 K C 0.658 177.207 176.600 -0.085 0.000 1.050 54 K CA 0.242 56.414 56.287 -0.192 0.000 0.981 54 K CB 0.175 32.435 32.500 -0.401 0.000 0.795 54 K HN 0.160 nan 8.250 nan 0.000 0.477 55 L N 2.492 123.686 121.223 -0.049 0.000 2.397 55 L HA 0.039 4.379 4.340 -0.000 0.000 0.271 55 L C 0.212 177.083 176.870 0.003 0.000 1.148 55 L CA -0.380 54.462 54.840 0.002 0.000 0.825 55 L CB 0.413 42.493 42.059 0.034 0.000 1.117 55 L HN 0.013 nan 8.230 nan 0.000 0.456 56 D N 1.437 121.841 120.400 0.007 0.000 2.449 56 D HA -0.006 4.634 4.640 -0.000 0.000 0.236 56 D C 0.776 177.083 176.300 0.012 0.000 1.149 56 D CA 0.419 54.422 54.000 0.005 0.000 0.878 56 D CB 1.171 41.971 40.800 -0.000 0.000 1.198 56 D HN 0.647 nan 8.370 nan 0.000 0.446 57 A N 2.950 125.777 122.820 0.012 0.000 2.019 57 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 57 A C 1.771 179.371 177.584 0.026 0.000 1.164 57 A CA 1.563 53.612 52.037 0.019 0.000 0.644 57 A CB -0.433 18.578 19.000 0.017 0.000 0.805 57 A HN 0.681 nan 8.150 nan 0.000 0.449 58 K N -0.500 119.911 120.400 0.019 0.000 2.365 58 K HA 0.090 4.410 4.320 -0.000 0.000 0.199 58 K C 0.117 176.728 176.600 0.018 0.000 1.045 58 K CA 0.553 56.852 56.287 0.020 0.000 0.962 58 K CB -0.289 32.216 32.500 0.008 0.000 0.759 58 K HN 0.438 nan 8.250 nan 0.000 0.469 59 I N 2.508 123.088 120.570 0.016 0.000 2.315 59 I HA 0.182 4.351 4.170 -0.000 0.000 0.291 59 I C 0.562 176.696 176.117 0.029 0.000 1.006 59 I CA -0.776 60.529 61.300 0.008 0.000 1.265 59 I CB 1.486 39.498 38.000 0.019 0.000 1.387 59 I HN 0.147 nan 8.210 nan 0.000 0.475 60 G N 5.332 114.154 108.800 0.036 0.000 2.537 60 G HA2 0.538 4.497 3.960 -0.000 0.000 0.273 60 G HA3 0.538 4.497 3.960 -0.000 0.000 0.273 60 G C -0.630 174.303 174.900 0.055 0.000 1.189 60 G CA -0.310 44.862 45.100 0.119 0.000 0.881 60 G HN 0.359 nan 8.290 nan 0.000 0.535 61 V N 0.092 120.072 119.914 0.109 0.000 2.628 61 V HA 0.761 4.880 4.120 -0.000 0.000 0.306 61 V C 0.317 176.471 176.094 0.100 0.000 1.045 61 V CA -0.545 61.770 62.300 0.026 0.000 0.905 61 V CB 1.404 33.238 31.823 0.018 0.000 0.997 61 V HN 1.146 nan 8.190 nan 0.000 0.436 62 A N 3.051 125.870 122.820 -0.002 0.000 2.401 62 A HA 0.965 5.284 4.320 -0.000 0.000 0.310 62 A C -0.168 177.413 177.584 -0.005 0.000 1.075 62 A CA -0.337 51.743 52.037 0.072 0.000 0.746 62 A CB 1.666 20.689 19.000 0.039 0.000 1.277 62 A HN 1.311 nan 8.150 nan 0.000 0.425 63 A N 0.318 123.158 122.820 0.034 0.000 2.302 63 A HA 0.527 4.846 4.320 -0.000 0.000 0.285 63 A C 0.504 178.081 177.584 -0.011 0.000 1.105 63 A CA -0.337 51.704 52.037 0.007 0.000 0.816 63 A CB 0.339 19.349 19.000 0.018 0.000 1.067 63 A HN 0.876 nan 8.150 nan 0.000 0.489 64 Q N -0.223 119.558 119.800 -0.031 0.000 2.403 64 Q HA 0.070 4.409 4.340 -0.000 0.000 0.203 64 Q C -0.259 175.720 176.000 -0.035 0.000 0.932 64 Q CA 0.410 56.182 55.803 -0.051 0.000 0.945 64 Q CB 0.144 28.840 28.738 -0.069 0.000 1.045 64 Q HN 0.730 nan 8.270 nan 0.000 0.511 65 N N -1.098 117.591 118.700 -0.018 0.000 4.046 65 N HA 0.197 4.936 4.740 -0.000 0.000 0.217 65 N C -1.976 173.536 175.510 0.004 0.000 1.317 65 N CA -0.519 52.525 53.050 -0.010 0.000 0.871 65 N CB 0.968 39.434 38.487 -0.035 0.000 1.461 65 N HN 0.114 nan 8.380 nan 0.000 0.489 66 C N -0.940 118.372 119.300 0.020 0.000 3.321 66 C HA 0.745 5.205 4.460 -0.000 0.000 0.329 66 C C -1.097 173.947 174.990 0.090 0.000 1.394 66 C CA -1.007 58.038 59.018 0.046 0.000 1.291 66 C CB 0.253 28.012 27.740 0.031 0.000 1.606 66 C HN 0.706 nan 8.230 nan 0.000 0.463 67 Y N 1.563 121.832 120.300 -0.051 0.000 2.496 67 Y HA 0.591 5.141 4.550 -0.000 0.000 0.325 67 Y C 1.502 177.360 175.900 -0.070 0.000 1.271 67 Y CA -0.460 57.569 58.100 -0.118 0.000 1.368 67 Y CB 1.222 39.551 38.460 -0.217 0.000 1.415 67 Y HN 0.856 nan 8.280 nan 0.000 0.527 68 K N 0.668 120.531 120.400 -0.896 0.000 2.410 68 K HA 0.396 4.716 4.320 -0.000 0.000 0.200 68 K C -1.004 175.107 176.600 -0.816 0.000 1.023 68 K CA 0.257 56.155 56.287 -0.648 0.000 1.149 68 K CB -0.287 31.774 32.500 -0.732 0.000 0.859 68 K HN 0.266 nan 8.250 nan 0.000 0.514 69 V N -3.995 115.576 119.914 -0.571 0.000 3.130 69 V HA 0.407 4.527 4.120 -0.000 0.000 0.310 69 V C -2.517 173.543 176.094 -0.057 0.000 1.158 69 V CA -2.193 59.802 62.300 -0.508 0.000 1.029 69 V CB 1.925 33.620 31.823 -0.214 0.000 1.057 69 V HN -0.221 nan 8.190 nan 0.000 0.436 70 P HA 0.076 nan 4.420 nan 0.000 0.219 70 P C -0.156 177.222 177.300 0.131 0.000 1.150 70 P CA 1.230 64.432 63.100 0.169 0.000 0.814 70 P CB 0.061 31.849 31.700 0.147 0.000 0.787 71 K N -3.304 117.175 120.400 0.133 0.000 2.615 71 K HA 0.664 4.984 4.320 -0.000 0.000 0.291 71 K C -0.780 175.945 176.600 0.208 0.000 1.017 71 K CA -0.852 55.523 56.287 0.146 0.000 0.882 71 K CB 1.275 33.829 32.500 0.091 0.000 1.522 71 K HN 0.060 nan 8.250 nan 0.000 0.412 72 G N -0.520 108.391 108.800 0.184 0.000 2.369 72 G HA2 0.367 4.326 3.960 -0.000 0.000 0.293 72 G HA3 0.367 4.326 3.960 -0.000 0.000 0.293 72 G C -1.602 173.267 174.900 -0.053 0.000 1.301 72 G CA -0.504 44.669 45.100 0.122 0.000 0.913 72 G HN 0.858 nan 8.290 nan 0.000 0.540 73 A N -0.020 122.542 122.820 -0.430 0.000 2.990 73 A HA 0.677 4.997 4.320 -0.000 0.000 0.282 73 A C -0.724 176.291 177.584 -0.948 0.000 1.688 73 A CA -0.024 51.694 52.037 -0.532 0.000 1.391 73 A CB -1.120 17.610 19.000 -0.449 0.000 1.112 73 A HN 0.998 nan 8.150 nan 0.000 0.588 74 F N 0.821 120.712 119.950 -0.098 0.000 2.769 74 F HA 0.200 4.726 4.527 -0.001 0.000 0.358 74 F C 0.628 176.337 175.800 -0.152 0.000 1.285 74 F CA -0.553 57.334 58.000 -0.188 0.000 1.199 74 F CB 0.746 39.546 39.000 -0.333 0.000 1.558 74 F HN 0.215 nan 8.300 nan 0.000 0.583 75 T N 1.007 115.547 114.554 -0.024 0.000 2.905 75 T HA 0.334 4.684 4.350 -0.000 0.000 0.299 75 T C 1.232 175.916 174.700 -0.026 0.000 1.024 75 T CA 1.548 63.631 62.100 -0.028 0.000 1.151 75 T CB 0.600 69.442 68.868 -0.043 0.000 0.987 75 T HN 1.009 nan 8.240 nan 0.000 0.535 76 G N 2.480 111.263 108.800 -0.028 0.000 2.199 76 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.254 76 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.254 76 G C 0.007 174.876 174.900 -0.053 0.000 0.982 76 G CA -0.195 44.878 45.100 -0.044 0.000 0.632 76 G HN 0.638 nan 8.290 nan 0.000 0.529 77 E N 0.367 120.542 120.200 -0.042 0.000 2.227 77 E HA 0.717 5.067 4.350 -0.000 0.000 0.268 77 E C 0.754 177.360 176.600 0.011 0.000 0.990 77 E CA -0.403 55.972 56.400 -0.040 0.000 0.856 77 E CB 1.877 31.507 29.700 -0.116 0.000 1.159 77 E HN 0.821 nan 8.360 nan 0.000 0.401 78 I N -2.333 118.255 120.570 0.030 0.000 2.892 78 I HA 0.605 4.775 4.170 -0.000 0.000 0.306 78 I C -0.105 176.060 176.117 0.079 0.000 1.078 78 I CA -0.887 60.441 61.300 0.046 0.000 1.032 78 I CB 2.214 40.228 38.000 0.023 0.000 1.229 78 I HN 0.391 nan 8.210 nan 0.000 0.435 79 S N 2.077 117.825 115.700 0.081 0.000 2.704 79 S HA 0.643 5.112 4.470 -0.000 0.000 0.305 79 S C -2.235 172.393 174.600 0.048 0.000 1.107 79 S CA -1.441 56.819 58.200 0.100 0.000 0.993 79 S CB 1.632 64.915 63.200 0.138 0.000 1.110 79 S HN 0.551 nan 8.310 nan 0.000 0.534 80 P HA -0.044 nan 4.420 nan 0.000 0.216 80 P C 1.535 178.805 177.300 -0.050 0.000 1.150 80 P CA 1.962 65.022 63.100 -0.066 0.000 0.837 80 P CB -0.271 31.305 31.700 -0.207 0.000 0.786 81 A N -1.109 121.701 122.820 -0.018 0.000 1.978 81 A HA -0.200 4.119 4.320 -0.000 0.000 0.220 81 A C 2.169 179.754 177.584 0.002 0.000 1.170 81 A CA 1.884 53.917 52.037 -0.008 0.000 0.636 81 A CB -1.389 17.625 19.000 0.023 0.000 0.810 81 A HN 0.138 nan 8.150 nan 0.000 0.448 82 M N -1.001 118.609 119.600 0.016 0.000 2.156 82 M HA -0.011 4.469 4.480 -0.000 0.000 0.264 82 M C 2.057 178.363 176.300 0.009 0.000 1.067 82 M CA 1.310 56.620 55.300 0.017 0.000 1.131 82 M CB -0.452 32.163 32.600 0.025 0.000 1.368 82 M HN 0.362 nan 8.290 nan 0.000 0.416 83 I N 0.424 120.997 120.570 0.004 0.000 2.163 83 I HA -0.325 3.844 4.170 -0.000 0.000 0.243 83 I C 2.296 178.409 176.117 -0.005 0.000 1.085 83 I CA 1.581 62.882 61.300 0.002 0.000 1.347 83 I CB -0.362 37.636 38.000 -0.004 0.000 1.044 83 I HN 0.239 nan 8.210 nan 0.000 0.408 84 K N 0.131 120.517 120.400 -0.023 0.000 2.097 84 K HA -0.225 4.094 4.320 -0.000 0.000 0.205 84 K C 1.786 178.377 176.600 -0.015 0.000 1.050 84 K CA 1.646 57.914 56.287 -0.031 0.000 0.938 84 K CB -0.252 32.218 32.500 -0.051 0.000 0.718 84 K HN 0.218 nan 8.250 nan 0.000 0.442 85 D N 0.953 121.349 120.400 -0.006 0.000 2.133 85 D HA -0.174 4.465 4.640 -0.000 0.000 0.195 85 D C 1.476 177.781 176.300 0.009 0.000 0.997 85 D CA 0.982 54.983 54.000 0.002 0.000 0.840 85 D CB 0.057 40.862 40.800 0.008 0.000 0.947 85 D HN -0.018 nan 8.370 nan 0.000 0.452 86 I N -0.422 120.156 120.570 0.015 0.000 2.928 86 I HA 0.151 4.321 4.170 -0.000 0.000 0.266 86 I C 1.903 178.035 176.117 0.025 0.000 1.234 86 I CA 1.079 62.395 61.300 0.026 0.000 1.483 86 I CB -0.293 37.728 38.000 0.035 0.000 1.097 86 I HN 0.324 nan 8.210 nan 0.000 0.455 87 G N 0.080 108.888 108.800 0.014 0.000 2.134 87 G HA2 -0.121 3.838 3.960 -0.000 0.000 0.209 87 G HA3 -0.121 3.838 3.960 -0.000 0.000 0.209 87 G C 0.504 175.414 174.900 0.018 0.000 0.993 87 G CA 0.009 45.116 45.100 0.011 0.000 0.669 87 G HN 0.704 nan 8.290 nan 0.000 0.519 88 A N -0.114 122.719 122.820 0.021 0.000 2.363 88 A HA 0.863 5.182 4.320 -0.000 0.000 0.270 88 A C 1.192 178.786 177.584 0.017 0.000 1.121 88 A CA 0.869 52.931 52.037 0.041 0.000 0.800 88 A CB 1.156 20.183 19.000 0.045 0.000 1.052 88 A HN 1.730 nan 8.150 nan 0.000 0.493 89 A N 1.849 124.694 122.820 0.041 0.000 2.390 89 A HA 0.473 4.793 4.320 -0.000 0.000 0.232 89 A C -0.073 177.304 177.584 -0.345 0.000 1.233 89 A CA -0.029 51.921 52.037 -0.146 0.000 0.907 89 A CB 0.042 18.927 19.000 -0.191 0.000 0.967 89 A HN 0.796 nan 8.150 nan 0.000 0.512 90 W N -3.230 118.063 121.300 -0.013 0.000 3.032 90 W HA 0.601 5.260 4.660 -0.000 0.000 0.341 90 W C -0.904 175.598 176.519 -0.028 0.000 1.202 90 W CA -0.691 56.648 57.345 -0.011 0.000 1.132 90 W CB 1.680 31.156 29.460 0.027 0.000 1.465 90 W HN -0.059 nan 8.180 nan 0.000 0.576 91 V N 2.803 122.877 119.914 0.267 0.000 2.808 91 V HA 0.545 4.664 4.120 -0.000 0.000 0.308 91 V C -1.084 175.085 176.094 0.126 0.000 1.099 91 V CA -1.030 61.348 62.300 0.130 0.000 0.920 91 V CB 1.700 33.553 31.823 0.051 0.000 1.014 91 V HN 0.469 nan 8.190 nan 0.000 0.425 92 I N 7.048 127.660 120.570 0.069 0.000 2.342 92 I HA 0.442 4.611 4.170 -0.000 0.000 0.291 92 I C -0.512 175.632 176.117 0.045 0.000 1.010 92 I CA -0.077 61.255 61.300 0.053 0.000 1.308 92 I CB 1.031 39.043 38.000 0.020 0.000 1.400 92 I HN 0.385 nan 8.210 nan 0.000 0.488 93 L N 5.106 126.355 121.223 0.044 0.000 2.401 93 L HA 0.595 4.935 4.340 -0.000 0.000 0.266 93 L C 0.743 177.628 176.870 0.025 0.000 0.991 93 L CA -0.552 54.304 54.840 0.027 0.000 0.818 93 L CB 1.985 44.044 42.059 0.001 0.000 1.321 93 L HN 0.838 nan 8.230 nan 0.000 0.413 94 G N 0.055 108.868 108.800 0.021 0.000 2.141 94 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.242 94 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.242 94 G C 0.295 175.189 174.900 -0.011 0.000 0.982 94 G CA -0.062 45.033 45.100 -0.009 0.000 0.662 94 G HN 0.761 nan 8.290 nan 0.000 0.527 95 H N 1.078 120.128 119.070 -0.033 0.000 2.972 95 H HA 0.235 4.791 4.556 -0.001 0.000 0.343 95 H C 1.856 177.164 175.328 -0.034 0.000 1.054 95 H CA 1.130 57.162 56.048 -0.028 0.000 1.412 95 H CB 1.095 30.851 29.762 -0.010 0.000 1.385 95 H HN 0.229 nan 8.280 nan 0.000 0.600 96 S N 3.264 118.643 115.700 -0.534 0.000 2.380 96 S HA -0.230 4.240 4.470 -0.000 0.000 0.229 96 S C 1.651 176.279 174.600 0.046 0.000 1.043 96 S CA 2.090 60.158 58.200 -0.221 0.000 1.038 96 S CB -0.015 63.021 63.200 -0.273 0.000 0.872 96 S HN 0.781 nan 8.310 nan 0.000 0.456 97 E N -0.142 120.234 120.200 0.294 0.000 2.150 97 E HA -0.042 4.307 4.350 -0.000 0.000 0.193 97 E C 2.523 179.309 176.600 0.310 0.000 0.985 97 E CA 0.771 57.356 56.400 0.309 0.000 0.814 97 E CB 0.013 29.934 29.700 0.368 0.000 0.752 97 E HN 0.274 nan 8.360 nan 0.000 0.466 98 R N 0.624 121.295 120.500 0.285 0.000 2.073 98 R HA 0.012 4.352 4.340 -0.000 0.000 0.229 98 R C 2.175 178.544 176.300 0.114 0.000 1.120 98 R CA 1.120 57.373 56.100 0.256 0.000 0.967 98 R CB -0.501 29.882 30.300 0.139 0.000 0.862 98 R HN 0.177 nan 8.270 nan 0.000 0.436 99 R N -0.373 120.076 120.500 -0.085 0.000 2.070 99 R HA -0.094 4.245 4.340 -0.000 0.000 0.232 99 R C 2.051 178.166 176.300 -0.309 0.000 1.138 99 R CA 1.834 57.751 56.100 -0.304 0.000 0.936 99 R CB -0.402 29.480 30.300 -0.697 0.000 0.839 99 R HN 0.486 nan 8.270 nan 0.000 0.429 100 H N -1.109 117.976 119.070 0.025 0.000 2.547 100 H HA 0.103 4.658 4.556 -0.001 0.000 0.272 100 H C 1.733 177.018 175.328 -0.071 0.000 0.971 100 H CA 0.359 56.398 56.048 -0.015 0.000 1.245 100 H CB 0.512 30.263 29.762 -0.018 0.000 1.440 100 H HN -0.057 nan 8.280 nan 0.000 0.540 101 V N -0.532 119.349 119.914 -0.055 0.000 2.795 101 V HA -0.041 4.078 4.120 -0.000 0.000 0.243 101 V C 0.742 176.490 176.094 -0.577 0.000 1.069 101 V CA 1.075 63.156 62.300 -0.364 0.000 1.089 101 V CB -0.085 31.384 31.823 -0.589 0.000 0.756 101 V HN 0.274 nan 8.190 nan 0.000 0.471 102 F N 0.802 120.769 119.950 0.028 0.000 2.664 102 F HA 0.510 5.037 4.527 -0.001 0.000 0.303 102 F C 1.804 177.611 175.800 0.011 0.000 1.092 102 F CA 0.356 58.367 58.000 0.018 0.000 1.305 102 F CB -0.227 38.783 39.000 0.017 0.000 1.054 102 F HN 0.225 nan 8.300 nan 0.000 0.565 103 G N 1.180 110.034 108.800 0.089 0.000 2.283 103 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.280 103 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.280 103 G C -0.003 174.929 174.900 0.053 0.000 1.029 103 G CA -0.053 45.080 45.100 0.055 0.000 0.840 103 G HN 0.452 nan 8.290 nan 0.000 0.505 104 E N 0.752 120.983 120.200 0.052 0.000 2.344 104 E HA 0.394 4.744 4.350 -0.000 0.000 0.270 104 E C 0.968 177.564 176.600 -0.007 0.000 1.021 104 E CA 0.346 56.766 56.400 0.033 0.000 0.887 104 E CB 0.847 30.570 29.700 0.038 0.000 0.997 104 E HN 0.524 nan 8.360 nan 0.000 0.429 105 S N 2.359 118.060 115.700 0.003 0.000 2.652 105 S HA 0.094 4.563 4.470 -0.000 0.000 0.270 105 S C 0.672 175.263 174.600 -0.016 0.000 1.243 105 S CA -0.777 57.420 58.200 -0.006 0.000 0.999 105 S CB 1.297 64.502 63.200 0.007 0.000 0.973 105 S HN 0.425 nan 8.310 nan 0.000 0.544 106 D N 0.761 121.152 120.400 -0.015 0.000 2.123 106 D HA -0.154 4.486 4.640 -0.000 0.000 0.196 106 D C 1.712 178.000 176.300 -0.020 0.000 0.992 106 D CA 1.702 55.691 54.000 -0.018 0.000 0.833 106 D CB -0.238 40.556 40.800 -0.009 0.000 0.954 106 D HN 0.883 nan 8.370 nan 0.000 0.455 107 E N 0.275 120.467 120.200 -0.013 0.000 2.051 107 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 107 E C 2.219 178.797 176.600 -0.036 0.000 0.991 107 E CA 0.658 57.047 56.400 -0.018 0.000 0.799 107 E CB -0.108 29.586 29.700 -0.010 0.000 0.748 107 E HN 0.087 nan 8.360 nan 0.000 0.449 108 L N 0.893 122.095 121.223 -0.034 0.000 2.046 108 L HA -0.108 4.231 4.340 -0.000 0.000 0.208 108 L C 2.138 178.966 176.870 -0.070 0.000 1.077 108 L CA 1.525 56.332 54.840 -0.055 0.000 0.747 108 L CB -0.323 41.723 42.059 -0.022 0.000 0.896 108 L HN 0.271 nan 8.230 nan 0.000 0.432 109 I N -0.420 120.122 120.570 -0.047 0.000 2.226 109 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 109 I C 2.447 178.528 176.117 -0.060 0.000 1.100 109 I CA 1.355 62.626 61.300 -0.048 0.000 1.374 109 I CB -1.026 36.951 38.000 -0.039 0.000 1.057 109 I HN 0.441 nan 8.210 nan 0.000 0.413 110 G N -0.148 108.618 108.800 -0.056 0.000 2.418 110 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.217 110 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.217 110 G C 1.558 176.414 174.900 -0.073 0.000 1.158 110 G CA 0.387 45.451 45.100 -0.060 0.000 0.771 110 G HN 0.403 nan 8.290 nan 0.000 0.545 111 Q N 0.078 119.826 119.800 -0.086 0.000 2.124 111 Q HA -0.045 4.295 4.340 -0.000 0.000 0.202 111 Q C 2.585 178.517 176.000 -0.112 0.000 0.977 111 Q CA 1.178 56.915 55.803 -0.110 0.000 0.850 111 Q CB -0.110 28.536 28.738 -0.153 0.000 0.901 111 Q HN 0.426 nan 8.270 nan 0.000 0.429 112 K N 0.021 120.349 120.400 -0.120 0.000 2.057 112 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 112 K C 2.122 178.684 176.600 -0.062 0.000 1.049 112 K CA 1.292 57.522 56.287 -0.095 0.000 0.931 112 K CB -0.096 32.351 32.500 -0.089 0.000 0.714 112 K HN 0.017 nan 8.250 nan 0.000 0.440 113 V N 1.553 121.422 119.914 -0.075 0.000 2.295 113 V HA -0.280 3.839 4.120 -0.000 0.000 0.246 113 V C 2.400 178.432 176.094 -0.104 0.000 1.049 113 V CA 2.088 64.331 62.300 -0.094 0.000 1.024 113 V CB -0.764 30.991 31.823 -0.112 0.000 0.648 113 V HN 0.371 nan 8.190 nan 0.000 0.447 114 A N -0.951 121.816 122.820 -0.087 0.000 1.892 114 A HA -0.327 3.992 4.320 -0.000 0.000 0.218 114 A C 2.263 179.823 177.584 -0.041 0.000 1.188 114 A CA 2.297 54.289 52.037 -0.075 0.000 0.631 114 A CB -0.992 17.974 19.000 -0.057 0.000 0.822 114 A HN 0.734 nan 8.150 nan 0.000 0.447 115 H N -0.523 118.472 119.070 -0.125 0.000 2.357 115 H HA -0.040 4.516 4.556 -0.001 0.000 0.301 115 H C 2.357 177.621 175.328 -0.106 0.000 1.082 115 H CA 1.354 57.331 56.048 -0.117 0.000 1.342 115 H CB -0.041 29.634 29.762 -0.144 0.000 1.389 115 H HN 0.447 nan 8.280 nan 0.000 0.511 116 A N 1.262 123.940 122.820 -0.237 0.000 1.902 116 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 116 A C 2.701 180.142 177.584 -0.239 0.000 1.181 116 A CA 1.217 53.100 52.037 -0.256 0.000 0.623 116 A CB -0.806 18.109 19.000 -0.141 0.000 0.818 116 A HN 0.415 nan 8.150 nan 0.000 0.443 117 L N -0.922 120.184 121.223 -0.195 0.000 2.056 117 L HA -0.175 4.164 4.340 -0.000 0.000 0.207 117 L C 3.094 179.860 176.870 -0.173 0.000 1.078 117 L CA 1.034 55.764 54.840 -0.184 0.000 0.749 117 L CB -0.573 41.379 42.059 -0.180 0.000 0.901 117 L HN 0.437 nan 8.230 nan 0.000 0.433 118 A N -0.532 122.190 122.820 -0.164 0.000 1.972 118 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 118 A C 2.050 179.539 177.584 -0.158 0.000 1.169 118 A CA 1.360 53.319 52.037 -0.129 0.000 0.635 118 A CB -0.281 18.675 19.000 -0.072 0.000 0.810 118 A HN 0.358 nan 8.150 nan 0.000 0.446 119 E N -1.298 118.754 120.200 -0.245 0.000 2.502 119 E HA 0.154 4.504 4.350 -0.000 0.000 0.194 119 E C 1.149 177.644 176.600 -0.176 0.000 1.062 119 E CA 0.662 56.925 56.400 -0.228 0.000 0.867 119 E CB -0.106 29.397 29.700 -0.329 0.000 0.888 119 E HN 0.807 nan 8.360 nan 0.000 0.510 120 G N 1.236 109.931 108.800 -0.175 0.000 2.131 120 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.223 120 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.223 120 G C 0.209 174.982 174.900 -0.211 0.000 0.990 120 G CA 0.069 45.068 45.100 -0.169 0.000 0.671 120 G HN 0.181 nan 8.290 nan 0.000 0.521 121 L N 0.340 121.426 121.223 -0.228 0.000 2.399 121 L HA 0.704 5.043 4.340 -0.000 0.000 0.265 121 L C 1.299 177.957 176.870 -0.354 0.000 1.089 121 L CA -0.461 54.215 54.840 -0.274 0.000 0.802 121 L CB 1.316 43.259 42.059 -0.193 0.000 1.180 121 L HN 0.185 nan 8.230 nan 0.000 0.454 122 G N 0.653 109.096 108.800 -0.596 0.000 2.420 122 G HA2 0.508 4.468 3.960 -0.000 0.000 0.284 122 G HA3 0.508 4.468 3.960 -0.000 0.000 0.284 122 G C -0.914 173.917 174.900 -0.115 0.000 1.177 122 G CA -0.277 44.349 45.100 -0.789 0.000 0.841 122 G HN 0.283 nan 8.290 nan 0.000 0.527 123 V N 2.521 122.492 119.914 0.096 0.000 2.540 123 V HA 0.361 4.481 4.120 -0.000 0.000 0.302 123 V C -0.153 176.088 176.094 0.246 0.000 1.035 123 V CA -0.556 61.850 62.300 0.176 0.000 0.873 123 V CB 1.720 33.545 31.823 0.003 0.000 0.992 123 V HN 0.622 nan 8.190 nan 0.000 0.428 124 I N 4.502 125.186 120.570 0.189 0.000 2.306 124 I HA 0.571 4.741 4.170 -0.000 0.000 0.288 124 I C 0.501 176.634 176.117 0.027 0.000 1.036 124 I CA -0.155 61.166 61.300 0.035 0.000 1.221 124 I CB 1.278 39.271 38.000 -0.011 0.000 1.385 124 I HN 0.677 nan 8.210 nan 0.000 0.472 125 A N 6.321 129.144 122.820 0.006 0.000 2.260 125 A HA 0.573 4.893 4.320 -0.000 0.000 0.314 125 A C -0.331 177.248 177.584 -0.008 0.000 1.257 125 A CA -0.403 51.633 52.037 -0.002 0.000 0.871 125 A CB 0.374 19.366 19.000 -0.015 0.000 1.166 125 A HN 0.765 nan 8.150 nan 0.000 0.522 126 C N 2.859 122.151 119.300 -0.014 0.000 2.405 126 C HA 0.773 5.233 4.460 -0.000 0.000 0.365 126 C C 0.401 175.361 174.990 -0.050 0.000 1.233 126 C CA -0.378 58.613 59.018 -0.045 0.000 2.230 126 C CB -0.564 27.124 27.740 -0.086 0.000 2.443 126 C HN 0.787 nan 8.230 nan 0.000 0.556 127 I N 0.004 120.553 120.570 -0.035 0.000 3.095 127 I HA 1.017 5.186 4.170 -0.000 0.000 0.310 127 I C -0.267 175.871 176.117 0.035 0.000 1.196 127 I CA -0.485 60.817 61.300 0.003 0.000 0.985 127 I CB 2.296 40.311 38.000 0.026 0.000 1.250 127 I HN 0.878 nan 8.210 nan 0.000 0.446 128 G N 2.190 111.034 108.800 0.074 0.000 2.368 128 G HA2 0.373 4.333 3.960 -0.000 0.000 0.301 128 G HA3 0.373 4.333 3.960 -0.000 0.000 0.301 128 G C -1.859 173.101 174.900 0.099 0.000 1.640 128 G CA -0.676 44.475 45.100 0.086 0.000 0.941 128 G HN 0.978 nan 8.290 nan 0.000 0.695 129 E N 1.229 121.523 120.200 0.157 0.000 2.250 129 E HA 0.559 4.909 4.350 -0.000 0.000 0.265 129 E C -0.408 176.288 176.600 0.159 0.000 1.033 129 E CA -0.543 55.951 56.400 0.156 0.000 0.888 129 E CB 1.717 31.534 29.700 0.195 0.000 1.151 129 E HN 0.472 nan 8.360 nan 0.000 0.412 130 K N 0.524 120.995 120.400 0.119 0.000 2.090 130 K HA 0.147 4.467 4.320 -0.000 0.000 0.250 130 K C 1.089 177.819 176.600 0.216 0.000 1.004 130 K CA -0.690 55.658 56.287 0.103 0.000 0.919 130 K CB 0.969 33.445 32.500 -0.040 0.000 1.045 130 K HN 0.305 nan 8.250 nan 0.000 0.471 131 L N 2.576 123.924 121.223 0.208 0.000 2.013 131 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 131 L C 1.858 178.718 176.870 -0.016 0.000 1.073 131 L CA 2.090 56.967 54.840 0.063 0.000 0.753 131 L CB -0.653 41.424 42.059 0.031 0.000 0.890 131 L HN 0.830 nan 8.230 nan 0.000 0.432 132 D N -1.051 119.349 120.400 0.001 0.000 2.123 132 D HA -0.281 4.359 4.640 -0.000 0.000 0.196 132 D C 1.682 177.979 176.300 -0.006 0.000 0.992 132 D CA 1.904 55.896 54.000 -0.014 0.000 0.833 132 D CB -0.496 40.297 40.800 -0.012 0.000 0.954 132 D HN 0.607 nan 8.370 nan 0.000 0.455 133 E N 0.588 120.801 120.200 0.020 0.000 2.072 133 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 133 E C 2.362 178.977 176.600 0.024 0.000 0.985 133 E CA 0.733 57.150 56.400 0.028 0.000 0.801 133 E CB -0.086 29.645 29.700 0.052 0.000 0.750 133 E HN 0.210 nan 8.360 nan 0.000 0.452 134 R N 1.497 122.019 120.500 0.037 0.000 2.082 134 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 134 R C 2.049 178.315 176.300 -0.057 0.000 1.136 134 R CA 1.891 57.993 56.100 0.003 0.000 0.935 134 R CB -0.053 30.193 30.300 -0.090 0.000 0.842 134 R HN 0.125 nan 8.270 nan 0.000 0.430 135 E N -0.192 119.953 120.200 -0.090 0.000 2.130 135 E HA -0.213 4.136 4.350 -0.000 0.000 0.196 135 E C 1.798 178.369 176.600 -0.048 0.000 0.998 135 E CA 1.198 57.548 56.400 -0.083 0.000 0.806 135 E CB -0.172 29.477 29.700 -0.086 0.000 0.738 135 E HN 0.538 nan 8.360 nan 0.000 0.459 136 A N 0.438 123.239 122.820 -0.031 0.000 2.168 136 A HA 0.120 4.440 4.320 -0.000 0.000 0.215 136 A C 1.829 179.403 177.584 -0.018 0.000 1.152 136 A CA 0.974 52.999 52.037 -0.020 0.000 0.716 136 A CB -0.473 18.520 19.000 -0.011 0.000 0.794 136 A HN 0.362 nan 8.150 nan 0.000 0.465 137 G N -0.357 108.430 108.800 -0.021 0.000 2.147 137 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.244 137 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.244 137 G C 0.442 175.330 174.900 -0.020 0.000 1.005 137 G CA 0.438 45.526 45.100 -0.020 0.000 0.713 137 G HN 1.345 nan 8.290 nan 0.000 0.515 138 I N -2.967 117.594 120.570 -0.015 0.000 3.805 138 I HA 0.385 4.554 4.170 -0.000 0.000 0.337 138 I C 1.628 177.721 176.117 -0.040 0.000 1.539 138 I CA 0.214 61.498 61.300 -0.026 0.000 1.176 138 I CB -0.034 37.958 38.000 -0.013 0.000 1.248 138 I HN -0.098 nan 8.210 nan 0.000 0.437 139 T N 0.858 115.394 114.554 -0.029 0.000 2.665 139 T HA -0.255 4.095 4.350 -0.000 0.000 0.268 139 T C 1.652 176.259 174.700 -0.155 0.000 1.035 139 T CA 2.436 64.522 62.100 -0.022 0.000 1.151 139 T CB -0.124 68.765 68.868 0.035 0.000 0.862 139 T HN 0.670 nan 8.240 nan 0.000 0.438 140 E N 0.802 120.839 120.200 -0.272 0.000 2.077 140 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 140 E C 2.307 178.517 176.600 -0.649 0.000 0.989 140 E CA 1.079 57.093 56.400 -0.643 0.000 0.800 140 E CB -0.068 29.284 29.700 -0.579 0.000 0.746 140 E HN 0.385 nan 8.360 nan 0.000 0.452 141 K N 0.250 120.485 120.400 -0.275 0.000 2.032 141 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 141 K C 2.071 178.634 176.600 -0.061 0.000 1.048 141 K CA 1.628 57.855 56.287 -0.101 0.000 0.927 141 K CB -0.052 32.428 32.500 -0.034 0.000 0.712 141 K HN 0.068 nan 8.250 nan 0.000 0.441 142 V N 1.384 121.258 119.914 -0.067 0.000 2.261 142 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 142 V C 2.438 178.515 176.094 -0.028 0.000 1.047 142 V CA 1.875 64.164 62.300 -0.019 0.000 1.015 142 V CB -0.463 31.367 31.823 0.012 0.000 0.642 142 V HN 0.431 nan 8.190 nan 0.000 0.446 143 V N -2.536 117.329 119.914 -0.082 0.000 2.427 143 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 143 V C 2.346 178.426 176.094 -0.024 0.000 1.051 143 V CA 1.817 64.085 62.300 -0.054 0.000 1.048 143 V CB -1.059 30.722 31.823 -0.071 0.000 0.666 143 V HN 0.335 nan 8.190 nan 0.000 0.456 144 F N 1.343 121.152 119.950 -0.235 0.000 2.186 144 F HA 0.055 4.582 4.527 -0.000 0.000 0.299 144 F C 2.605 178.198 175.800 -0.345 0.000 1.090 144 F CA 1.455 59.191 58.000 -0.440 0.000 1.307 144 F CB -0.928 37.943 39.000 -0.214 0.000 1.019 144 F HN 0.359 nan 8.300 nan 0.000 0.489 145 E N 0.040 120.266 120.200 0.044 0.000 2.072 145 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 145 E C 2.052 178.631 176.600 -0.034 0.000 0.985 145 E CA 1.069 57.480 56.400 0.020 0.000 0.801 145 E CB -0.005 29.719 29.700 0.040 0.000 0.750 145 E HN 0.467 nan 8.360 nan 0.000 0.452 146 Q N -0.444 119.330 119.800 -0.045 0.000 2.119 146 Q HA -0.104 4.236 4.340 -0.000 0.000 0.201 146 Q C 2.161 178.097 176.000 -0.106 0.000 0.972 146 Q CA 1.730 57.502 55.803 -0.052 0.000 0.847 146 Q CB 0.052 28.772 28.738 -0.030 0.000 0.903 146 Q HN 0.249 nan 8.270 nan 0.000 0.433 147 T N 1.165 115.592 114.554 -0.212 0.000 2.777 147 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 147 T C 1.706 176.205 174.700 -0.335 0.000 1.040 147 T CA 1.337 63.229 62.100 -0.347 0.000 1.141 147 T CB -0.096 68.373 68.868 -0.665 0.000 0.868 147 T HN 0.238 nan 8.240 nan 0.000 0.444 148 K N 1.257 121.456 120.400 -0.335 0.000 2.063 148 K HA -0.054 4.266 4.320 -0.000 0.000 0.208 148 K C 2.474 179.097 176.600 0.038 0.000 1.048 148 K CA 1.284 57.556 56.287 -0.025 0.000 0.928 148 K CB -0.375 32.193 32.500 0.112 0.000 0.713 148 K HN 0.256 nan 8.250 nan 0.000 0.442 149 A N 0.956 123.773 122.820 -0.006 0.000 1.986 149 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 149 A C 2.049 179.628 177.584 -0.007 0.000 1.171 149 A CA 1.666 53.703 52.037 0.001 0.000 0.640 149 A CB -0.534 18.458 19.000 -0.013 0.000 0.811 149 A HN 0.387 nan 8.150 nan 0.000 0.451 150 I N -0.838 119.721 120.570 -0.018 0.000 2.235 150 I HA -0.145 4.025 4.170 -0.000 0.000 0.241 150 I C 2.969 179.071 176.117 -0.025 0.000 1.085 150 I CA 0.835 62.112 61.300 -0.037 0.000 1.378 150 I CB -0.386 37.591 38.000 -0.039 0.000 1.076 150 I HN 0.311 nan 8.210 nan 0.000 0.415 151 A N 0.504 123.393 122.820 0.115 0.000 1.917 151 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 151 A C 1.902 179.596 177.584 0.184 0.000 1.182 151 A CA 2.300 54.527 52.037 0.318 0.000 0.633 151 A CB -0.759 18.625 19.000 0.640 0.000 0.819 151 A HN 0.367 nan 8.150 nan 0.000 0.448 152 D N -0.095 120.386 120.400 0.135 0.000 2.311 152 D HA -0.083 4.557 4.640 -0.000 0.000 0.212 152 D C 0.837 177.150 176.300 0.022 0.000 0.972 152 D CA 0.858 54.911 54.000 0.088 0.000 0.887 152 D CB -0.173 40.670 40.800 0.071 0.000 0.915 152 D HN 0.499 nan 8.370 nan 0.000 0.497 153 N N -0.301 118.381 118.700 -0.030 0.000 2.200 153 N HA 0.055 4.795 4.740 -0.000 0.000 0.224 153 N C -0.716 174.697 175.510 -0.162 0.000 1.179 153 N CA 0.028 53.030 53.050 -0.080 0.000 0.877 153 N CB 2.182 40.621 38.487 -0.081 0.000 1.072 153 N HN -0.062 nan 8.380 nan 0.000 0.519 154 V N 1.263 121.038 119.914 -0.231 0.000 2.384 154 V HA 0.219 4.339 4.120 -0.000 0.000 0.287 154 V C 1.145 177.066 176.094 -0.288 0.000 1.020 154 V CA -0.485 61.546 62.300 -0.448 0.000 0.850 154 V CB 2.460 33.628 31.823 -1.092 0.000 0.987 154 V HN 0.018 nan 8.190 nan 0.000 0.436 155 K N 2.727 122.993 120.400 -0.224 0.000 2.141 155 K HA 0.094 4.414 4.320 -0.000 0.000 0.202 155 K C 0.279 176.841 176.600 -0.062 0.000 1.045 155 K CA 0.600 56.831 56.287 -0.092 0.000 0.971 155 K CB 0.376 32.835 32.500 -0.069 0.000 0.795 155 K HN 0.741 nan 8.250 nan 0.000 0.459 156 D N -0.939 119.380 120.400 -0.136 0.000 2.471 156 D HA 0.131 4.770 4.640 -0.000 0.000 0.245 156 D C -0.550 175.690 176.300 -0.101 0.000 1.116 156 D CA -0.612 53.359 54.000 -0.049 0.000 0.853 156 D CB 0.510 41.285 40.800 -0.040 0.000 1.123 156 D HN 0.119 nan 8.370 nan 0.000 0.540 157 W N 2.329 123.628 121.300 -0.002 0.000 2.937 157 W HA 0.003 4.662 4.660 -0.001 0.000 0.245 157 W C 2.386 178.906 176.519 0.001 0.000 1.306 157 W CA 0.547 57.895 57.345 0.004 0.000 1.470 157 W CB 0.002 29.473 29.460 0.018 0.000 1.132 157 W HN 0.530 nan 8.180 nan 0.000 0.675 158 S N 0.839 116.636 115.700 0.161 0.000 2.442 158 S HA -0.156 4.314 4.470 -0.000 0.000 0.236 158 S C 1.246 175.883 174.600 0.063 0.000 1.007 158 S CA 0.932 59.196 58.200 0.105 0.000 0.965 158 S CB -0.362 62.878 63.200 0.066 0.000 0.773 158 S HN 0.385 nan 8.310 nan 0.000 0.504 159 K N 1.056 121.455 120.400 -0.002 0.000 2.593 159 K HA 0.435 4.755 4.320 -0.000 0.000 0.208 159 K C -0.907 175.689 176.600 -0.007 0.000 1.051 159 K CA -0.235 56.007 56.287 -0.074 0.000 1.111 159 K CB 0.862 33.215 32.500 -0.246 0.000 0.849 159 K HN 0.190 nan 8.250 nan 0.000 0.479 160 V N 1.464 121.423 119.914 0.075 0.000 2.555 160 V HA 0.337 4.456 4.120 -0.000 0.000 0.302 160 V C -0.458 175.708 176.094 0.121 0.000 1.038 160 V CA -0.920 61.434 62.300 0.089 0.000 0.887 160 V CB 2.199 34.020 31.823 -0.002 0.000 0.991 160 V HN -0.046 nan 8.190 nan 0.000 0.434 161 V N 5.923 125.855 119.914 0.031 0.000 2.483 161 V HA 0.454 4.574 4.120 -0.000 0.000 0.297 161 V C -0.294 175.758 176.094 -0.070 0.000 1.027 161 V CA -0.516 61.694 62.300 -0.151 0.000 0.855 161 V CB 1.848 33.305 31.823 -0.610 0.000 0.995 161 V HN 0.632 nan 8.190 nan 0.000 0.424 162 L N 4.250 125.460 121.223 -0.021 0.000 2.305 162 L HA 0.709 5.049 4.340 -0.000 0.000 0.281 162 L C 0.479 177.325 176.870 -0.042 0.000 1.085 162 L CA -0.250 54.591 54.840 0.001 0.000 0.813 162 L CB 1.477 43.558 42.059 0.037 0.000 1.157 162 L HN 0.764 nan 8.230 nan 0.000 0.436 163 A N 4.077 126.881 122.820 -0.026 0.000 2.277 163 A HA 0.302 4.622 4.320 -0.000 0.000 0.318 163 A C -1.087 176.501 177.584 0.006 0.000 1.339 163 A CA -0.395 51.631 52.037 -0.018 0.000 0.875 163 A CB 0.269 19.253 19.000 -0.026 0.000 1.158 163 A HN 0.571 nan 8.150 nan 0.000 0.514 164 Y N 2.511 122.749 120.300 -0.103 0.000 2.504 164 Y HA 0.430 4.980 4.550 0.000 0.000 0.351 164 Y C -0.880 174.959 175.900 -0.103 0.000 0.988 164 Y CA -0.746 57.306 58.100 -0.079 0.000 1.239 164 Y CB 0.614 39.038 38.460 -0.060 0.000 1.128 164 Y HN 0.564 nan 8.280 nan 0.000 0.525 165 D N 9.214 129.300 120.400 -0.524 0.000 2.434 165 D HA 0.236 4.876 4.640 -0.000 0.000 0.275 165 D C -2.754 173.120 176.300 -0.710 0.000 1.172 165 D CA -1.762 51.856 54.000 -0.637 0.000 0.916 165 D CB 0.912 41.464 40.800 -0.414 0.000 1.041 165 D HN 0.355 nan 8.370 nan 0.000 0.501 166 P HA -0.065 nan 4.420 nan 0.000 0.262 166 P C 1.240 178.085 177.300 -0.758 0.000 1.182 166 P CA -0.179 62.373 63.100 -0.913 0.000 0.761 166 P CB 1.381 32.316 31.700 -1.276 0.000 0.795 167 V N 4.037 123.700 119.914 -0.418 0.000 2.407 167 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 167 V C 2.288 178.278 176.094 -0.172 0.000 1.055 167 V CA 1.806 63.967 62.300 -0.232 0.000 1.049 167 V CB -1.527 30.228 31.823 -0.113 0.000 0.662 167 V HN 0.708 nan 8.190 nan 0.000 0.455 168 W N 0.859 122.130 121.300 -0.049 0.000 2.611 168 W HA 0.155 4.814 4.660 -0.001 0.000 0.251 168 W C 1.773 178.288 176.519 -0.007 0.000 1.265 168 W CA 0.795 58.126 57.345 -0.024 0.000 1.295 168 W CB -0.640 28.814 29.460 -0.010 0.000 1.129 168 W HN 0.311 nan 8.180 nan 0.000 0.630 169 A N 0.905 123.467 122.820 -0.431 0.000 2.252 169 A HA 0.247 4.567 4.320 -0.000 0.000 0.213 169 A C 0.896 178.371 177.584 -0.182 0.000 1.188 169 A CA -0.248 51.607 52.037 -0.303 0.000 0.863 169 A CB -0.418 18.211 19.000 -0.618 0.000 0.893 169 A HN 0.170 nan 8.150 nan 0.000 0.495 170 I N 0.815 121.271 120.570 -0.190 0.000 2.436 170 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 170 I C 1.560 177.660 176.117 -0.029 0.000 1.083 170 I CA 0.754 61.987 61.300 -0.112 0.000 1.372 170 I CB 0.266 38.204 38.000 -0.104 0.000 1.408 170 I HN 0.417 nan 8.210 nan 0.000 0.516 171 G N 4.448 113.240 108.800 -0.013 0.000 2.205 171 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.269 171 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.269 171 G C 0.958 175.871 174.900 0.021 0.000 0.977 171 G CA 1.061 46.166 45.100 0.010 0.000 0.652 171 G HN 0.729 nan 8.290 nan 0.000 0.539 172 T N -3.270 111.303 114.554 0.031 0.000 3.054 172 T HA 0.410 4.760 4.350 -0.000 0.000 0.259 172 T C 2.465 177.201 174.700 0.059 0.000 1.092 172 T CA 1.729 63.861 62.100 0.054 0.000 1.121 172 T CB 0.235 69.156 68.868 0.088 0.000 0.912 172 T HN 2.135 nan 8.240 nan 0.000 0.489 173 G N 1.234 110.069 108.800 0.058 0.000 2.194 173 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.236 173 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.236 173 G C 0.192 175.147 174.900 0.092 0.000 0.987 173 G CA 0.092 45.228 45.100 0.060 0.000 0.635 173 G HN 0.767 nan 8.290 nan 0.000 0.520 174 K N 2.841 123.321 120.400 0.133 0.000 2.187 174 K HA 0.524 4.843 4.320 -0.000 0.000 0.242 174 K C 0.710 177.476 176.600 0.277 0.000 1.179 174 K CA 0.133 56.549 56.287 0.215 0.000 1.097 174 K CB -0.590 32.082 32.500 0.286 0.000 1.634 174 K HN 0.177 nan 8.250 nan 0.000 0.335 175 T N 1.835 116.510 114.554 0.203 0.000 2.932 175 T HA 0.233 4.583 4.350 -0.000 0.000 0.312 175 T C 0.349 175.221 174.700 0.285 0.000 1.071 175 T CA -0.082 62.145 62.100 0.212 0.000 1.128 175 T CB 0.953 69.907 68.868 0.142 0.000 0.984 175 T HN 0.605 nan 8.240 nan 0.000 0.549 176 A N 2.852 125.827 122.820 0.258 0.000 2.386 176 A HA 0.517 4.836 4.320 -0.000 0.000 0.248 176 A C 1.080 178.721 177.584 0.095 0.000 1.082 176 A CA -0.644 51.580 52.037 0.311 0.000 0.789 176 A CB -0.114 19.015 19.000 0.215 0.000 1.025 176 A HN 0.947 nan 8.150 nan 0.000 0.490 177 T N -0.593 114.032 114.554 0.118 0.000 2.828 177 T HA 0.356 4.706 4.350 -0.000 0.000 0.290 177 T C -1.945 172.737 174.700 -0.029 0.000 1.019 177 T CA -1.068 61.053 62.100 0.035 0.000 1.031 177 T CB 0.504 69.398 68.868 0.044 0.000 1.001 177 T HN 0.328 nan 8.240 nan 0.000 0.531 178 P HA -0.081 nan 4.420 nan 0.000 0.218 178 P C 1.426 178.690 177.300 -0.061 0.000 1.148 178 P CA 1.028 64.089 63.100 -0.065 0.000 0.822 178 P CB 0.035 31.713 31.700 -0.036 0.000 0.784 179 Q N -0.519 119.264 119.800 -0.027 0.000 2.187 179 Q HA -0.128 4.211 4.340 -0.000 0.000 0.199 179 Q C 2.275 178.283 176.000 0.013 0.000 0.957 179 Q CA 1.213 57.007 55.803 -0.016 0.000 0.857 179 Q CB -0.861 27.873 28.738 -0.006 0.000 0.929 179 Q HN 0.488 nan 8.270 nan 0.000 0.453 180 Q N -0.519 119.310 119.800 0.047 0.000 2.187 180 Q HA 0.076 4.416 4.340 -0.000 0.000 0.199 180 Q C 1.901 177.990 176.000 0.149 0.000 0.957 180 Q CA 1.155 57.029 55.803 0.118 0.000 0.857 180 Q CB -0.273 28.578 28.738 0.187 0.000 0.929 180 Q HN 0.263 nan 8.270 nan 0.000 0.453 181 A N 1.629 124.493 122.820 0.073 0.000 1.855 181 A HA -0.265 4.054 4.320 -0.000 0.000 0.215 181 A C 2.198 179.776 177.584 -0.011 0.000 1.191 181 A CA 1.703 53.775 52.037 0.058 0.000 0.613 181 A CB -0.687 18.142 19.000 -0.286 0.000 0.829 181 A HN 0.400 nan 8.150 nan 0.000 0.442 182 Q N 0.227 119.975 119.800 -0.088 0.000 2.096 182 Q HA -0.233 4.106 4.340 -0.000 0.000 0.204 182 Q C 1.932 177.955 176.000 0.039 0.000 0.982 182 Q CA 2.425 58.193 55.803 -0.058 0.000 0.850 182 Q CB -0.411 28.286 28.738 -0.067 0.000 0.901 182 Q HN 0.765 nan 8.270 nan 0.000 0.422 183 E N -1.080 119.144 120.200 0.039 0.000 2.085 183 E HA -0.169 4.180 4.350 -0.000 0.000 0.194 183 E C 1.761 178.388 176.600 0.044 0.000 0.994 183 E CA 1.630 58.056 56.400 0.044 0.000 0.801 183 E CB 0.039 29.762 29.700 0.038 0.000 0.743 183 E HN 0.332 nan 8.360 nan 0.000 0.453 184 V N 1.072 120.998 119.914 0.021 0.000 2.323 184 V HA -0.214 3.906 4.120 -0.000 0.000 0.244 184 V C 2.230 178.314 176.094 -0.015 0.000 1.041 184 V CA 1.920 64.146 62.300 -0.122 0.000 1.025 184 V CB -0.786 30.710 31.823 -0.545 0.000 0.656 184 V HN 0.408 nan 8.190 nan 0.000 0.451 185 H N -0.072 118.951 119.070 -0.078 0.000 2.319 185 H HA -0.256 4.300 4.556 -0.001 0.000 0.297 185 H C 2.461 177.812 175.328 0.039 0.000 1.097 185 H CA 2.097 58.150 56.048 0.007 0.000 1.285 185 H CB 0.130 29.928 29.762 0.060 0.000 1.368 185 H HN 0.517 nan 8.280 nan 0.000 0.495 186 E N 1.162 121.470 120.200 0.181 0.000 2.085 186 E HA -0.163 4.186 4.350 -0.000 0.000 0.194 186 E C 2.137 178.818 176.600 0.135 0.000 0.994 186 E CA 1.053 57.532 56.400 0.131 0.000 0.801 186 E CB 0.159 29.920 29.700 0.102 0.000 0.743 186 E HN 0.362 nan 8.360 nan 0.000 0.453 187 K N 0.027 120.517 120.400 0.151 0.000 2.057 187 K HA -0.112 4.207 4.320 -0.000 0.000 0.206 187 K C 2.242 179.037 176.600 0.325 0.000 1.050 187 K CA 0.949 57.388 56.287 0.253 0.000 0.935 187 K CB -0.057 32.599 32.500 0.260 0.000 0.715 187 K HN 0.175 nan 8.250 nan 0.000 0.439 188 L N 0.343 121.699 121.223 0.222 0.000 2.046 188 L HA -0.162 4.177 4.340 -0.000 0.000 0.208 188 L C 2.643 179.592 176.870 0.131 0.000 1.077 188 L CA 1.143 56.080 54.840 0.162 0.000 0.747 188 L CB -0.291 41.770 42.059 0.004 0.000 0.896 188 L HN 0.143 nan 8.230 nan 0.000 0.432 189 R N -0.032 120.525 120.500 0.096 0.000 2.096 189 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 189 R C 2.216 178.552 176.300 0.060 0.000 1.127 189 R CA 1.368 57.505 56.100 0.061 0.000 0.968 189 R CB -0.394 29.943 30.300 0.061 0.000 0.861 189 R HN 0.421 nan 8.270 nan 0.000 0.440 190 G N -0.579 108.276 108.800 0.093 0.000 2.403 190 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.216 190 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.216 190 G C 1.143 176.066 174.900 0.039 0.000 1.154 190 G CA 0.402 45.537 45.100 0.058 0.000 0.784 190 G HN 0.532 nan 8.290 nan 0.000 0.538 191 W N 1.074 122.301 121.300 -0.122 0.000 2.335 191 W HA -0.037 4.624 4.660 0.000 0.000 0.311 191 W C 2.331 178.839 176.519 -0.017 0.000 1.213 191 W CA 1.198 58.435 57.345 -0.180 0.000 1.274 191 W CB -0.183 28.892 29.460 -0.642 0.000 1.148 191 W HN 0.102 nan 8.180 nan 0.000 0.498 192 L N 0.676 122.057 121.223 0.263 0.000 2.042 192 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 192 L C 2.631 179.396 176.870 -0.175 0.000 1.076 192 L CA 1.935 56.788 54.840 0.020 0.000 0.749 192 L CB -0.983 41.016 42.059 -0.100 0.000 0.893 192 L HN 0.013 nan 8.230 nan 0.000 0.432 193 K N -0.137 120.181 120.400 -0.137 0.000 2.026 193 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 193 K C 2.101 178.556 176.600 -0.242 0.000 1.048 193 K CA 2.103 58.294 56.287 -0.160 0.000 0.929 193 K CB -0.068 32.368 32.500 -0.108 0.000 0.713 193 K HN 0.422 nan 8.250 nan 0.000 0.439 194 T N -2.638 111.713 114.554 -0.338 0.000 3.014 194 T HA -0.039 4.311 4.350 -0.000 0.000 0.263 194 T C 1.353 175.565 174.700 -0.812 0.000 1.078 194 T CA 1.034 62.806 62.100 -0.547 0.000 1.135 194 T CB -0.276 68.209 68.868 -0.638 0.000 0.895 194 T HN 0.375 nan 8.240 nan 0.000 0.480 195 H N -0.475 118.201 119.070 -0.656 0.000 2.595 195 H HA 0.477 5.032 4.556 -0.000 0.000 0.265 195 H C 1.683 176.761 175.328 -0.417 0.000 0.953 195 H CA 0.486 56.102 56.048 -0.721 0.000 1.197 195 H CB 0.591 29.415 29.762 -1.564 0.000 1.438 195 H HN 0.241 nan 8.280 nan 0.000 0.531 196 V N -1.081 118.684 119.914 -0.248 0.000 3.669 196 V HA 0.278 4.398 4.120 -0.000 0.000 0.203 196 V C 0.276 176.279 176.094 -0.152 0.000 1.149 196 V CA 0.588 62.801 62.300 -0.144 0.000 1.346 196 V CB 0.658 32.354 31.823 -0.212 0.000 1.510 196 V HN 0.398 nan 8.190 nan 0.000 0.506 197 S N -1.380 114.207 115.700 -0.188 0.000 2.597 197 S HA 0.251 4.720 4.470 -0.000 0.000 0.274 197 S C -0.148 174.365 174.600 -0.145 0.000 1.132 197 S CA 0.083 58.197 58.200 -0.144 0.000 0.835 197 S CB 1.350 64.493 63.200 -0.096 0.000 1.092 197 S HN 0.333 nan 8.310 nan 0.000 0.457 198 D N 1.402 121.736 120.400 -0.110 0.000 2.104 198 D HA -0.059 4.581 4.640 -0.000 0.000 0.194 198 D C 2.132 178.385 176.300 -0.079 0.000 0.994 198 D CA 2.337 56.284 54.000 -0.089 0.000 0.830 198 D CB -0.277 40.482 40.800 -0.069 0.000 0.959 198 D HN 0.771 nan 8.370 nan 0.000 0.452 199 A N -0.355 122.423 122.820 -0.069 0.000 1.933 199 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 199 A C 2.435 179.979 177.584 -0.068 0.000 1.175 199 A CA 1.322 53.329 52.037 -0.050 0.000 0.628 199 A CB -0.725 18.257 19.000 -0.030 0.000 0.814 199 A HN 0.229 nan 8.150 nan 0.000 0.444 200 V N -0.247 119.592 119.914 -0.125 0.000 2.358 200 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 200 V C 3.063 179.028 176.094 -0.214 0.000 1.047 200 V CA 1.823 63.992 62.300 -0.218 0.000 1.035 200 V CB -1.132 30.414 31.823 -0.462 0.000 0.658 200 V HN 0.620 nan 8.190 nan 0.000 0.452 201 A N -0.461 122.245 122.820 -0.190 0.000 1.883 201 A HA -0.351 3.969 4.320 -0.000 0.000 0.217 201 A C 2.191 179.736 177.584 -0.066 0.000 1.186 201 A CA 2.464 54.423 52.037 -0.129 0.000 0.624 201 A CB -0.611 18.328 19.000 -0.101 0.000 0.822 201 A HN 0.579 nan 8.150 nan 0.000 0.444 202 Q N 0.264 120.034 119.800 -0.050 0.000 2.119 202 Q HA -0.131 4.208 4.340 -0.000 0.000 0.201 202 Q C 2.084 178.083 176.000 -0.001 0.000 0.972 202 Q CA 2.392 58.185 55.803 -0.018 0.000 0.847 202 Q CB -0.209 28.520 28.738 -0.016 0.000 0.903 202 Q HN 0.750 nan 8.270 nan 0.000 0.433 203 S N -1.830 113.867 115.700 -0.005 0.000 2.486 203 S HA 0.111 4.581 4.470 -0.000 0.000 0.220 203 S C 0.606 175.228 174.600 0.037 0.000 1.011 203 S CA 0.028 58.242 58.200 0.024 0.000 0.921 203 S CB -0.012 63.208 63.200 0.034 0.000 0.785 203 S HN 0.171 nan 8.310 nan 0.000 0.517 204 T N 3.875 118.438 114.554 0.014 0.000 2.870 204 T HA 0.371 4.720 4.350 -0.000 0.000 0.300 204 T C -0.051 174.668 174.700 0.032 0.000 0.989 204 T CA -0.264 61.863 62.100 0.044 0.000 1.139 204 T CB 0.421 69.299 68.868 0.017 0.000 0.920 204 T HN 0.164 nan 8.240 nan 0.000 0.537 205 R N 2.509 123.020 120.500 0.018 0.000 2.389 205 R HA 0.410 4.750 4.340 -0.000 0.000 0.295 205 R C -0.154 176.133 176.300 -0.022 0.000 1.075 205 R CA -0.172 55.923 56.100 -0.008 0.000 1.005 205 R CB 0.024 30.282 30.300 -0.071 0.000 0.987 205 R HN 0.592 nan 8.270 nan 0.000 0.452 206 I N 5.373 125.957 120.570 0.024 0.000 2.390 206 I HA 0.328 4.498 4.170 -0.000 0.000 0.283 206 I C 0.165 176.340 176.117 0.097 0.000 1.016 206 I CA -0.727 60.569 61.300 -0.006 0.000 1.151 206 I CB 0.697 38.655 38.000 -0.071 0.000 1.293 206 I HN 0.536 nan 8.210 nan 0.000 0.458 207 I N 3.135 123.739 120.570 0.057 0.000 2.664 207 I HA 0.531 4.701 4.170 -0.000 0.000 0.308 207 I C -1.100 175.210 176.117 0.321 0.000 0.984 207 I CA -0.736 60.648 61.300 0.140 0.000 1.213 207 I CB 1.568 39.589 38.000 0.035 0.000 1.379 207 I HN 0.452 nan 8.210 nan 0.000 0.501 208 Y N 2.681 123.150 120.300 0.282 0.000 2.377 208 Y HA 0.802 5.352 4.550 -0.001 0.000 0.339 208 Y C -0.191 175.876 175.900 0.278 0.000 1.011 208 Y CA -0.584 57.733 58.100 0.362 0.000 1.093 208 Y CB 1.709 40.413 38.460 0.408 0.000 1.201 208 Y HN 0.857 nan 8.280 nan 0.000 0.455 209 G N 1.413 109.611 108.800 -1.003 0.000 2.612 209 G HA2 0.560 4.520 3.960 -0.000 0.000 0.298 209 G HA3 0.560 4.520 3.960 -0.000 0.000 0.298 209 G C -0.702 173.563 174.900 -1.059 0.000 1.336 209 G CA -0.785 43.888 45.100 -0.710 0.000 0.953 209 G HN 1.467 nan 8.290 nan 0.000 0.482 210 G N -0.475 107.987 108.800 -0.563 0.000 2.421 210 G HA2 0.393 4.353 3.960 -0.000 0.000 0.360 210 G HA3 0.393 4.353 3.960 -0.000 0.000 0.360 210 G C 0.263 175.111 174.900 -0.088 0.000 1.219 210 G CA 0.216 45.096 45.100 -0.366 0.000 1.257 210 G HN 1.842 nan 8.290 nan 0.000 0.609 211 S N -1.918 113.752 115.700 -0.050 0.000 3.706 211 S HA -0.202 4.268 4.470 -0.000 0.000 0.363 211 S C 0.825 175.449 174.600 0.040 0.000 0.999 211 S CA 0.695 58.903 58.200 0.013 0.000 1.143 211 S CB -1.213 62.012 63.200 0.042 0.000 0.902 211 S HN 1.705 nan 8.310 nan 0.000 0.476 212 V N 2.169 122.085 119.914 0.004 0.000 2.530 212 V HA 0.598 4.718 4.120 -0.000 0.000 0.282 212 V C 0.999 177.049 176.094 -0.073 0.000 1.048 212 V CA 0.589 62.844 62.300 -0.074 0.000 0.997 212 V CB 1.465 33.158 31.823 -0.217 0.000 0.987 212 V HN 0.734 nan 8.190 nan 0.000 0.477 213 T N 1.234 115.740 114.554 -0.079 0.000 2.831 213 T HA 0.544 4.894 4.350 -0.000 0.000 0.287 213 T C 1.184 175.857 174.700 -0.046 0.000 1.070 213 T CA 0.008 62.086 62.100 -0.036 0.000 1.010 213 T CB 1.620 70.483 68.868 -0.008 0.000 1.264 213 T HN 0.625 nan 8.240 nan 0.000 0.532 214 G N -0.238 108.557 108.800 -0.007 0.000 2.432 214 G HA2 0.095 4.054 3.960 -0.000 0.000 0.219 214 G HA3 0.095 4.054 3.960 -0.000 0.000 0.219 214 G C 1.437 176.335 174.900 -0.003 0.000 1.135 214 G CA 0.739 45.839 45.100 0.001 0.000 0.767 214 G HN 1.090 nan 8.290 nan 0.000 0.550 215 G N 0.582 109.380 108.800 -0.003 0.000 2.408 215 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 215 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 215 G C 1.698 176.597 174.900 -0.001 0.000 1.150 215 G CA 1.001 46.102 45.100 0.002 0.000 0.776 215 G HN 0.434 nan 8.290 nan 0.000 0.542 216 N N -0.348 118.343 118.700 -0.015 0.000 2.368 216 N HA -0.056 4.684 4.740 -0.000 0.000 0.176 216 N C 2.329 177.824 175.510 -0.025 0.000 1.021 216 N CA 1.094 54.133 53.050 -0.019 0.000 0.888 216 N CB -0.387 38.070 38.487 -0.051 0.000 0.995 216 N HN 0.493 nan 8.380 nan 0.000 0.437 217 C N 1.049 120.305 119.300 -0.074 0.000 2.413 217 C HA -0.019 4.441 4.460 -0.000 0.000 0.276 217 C C 2.175 177.263 174.990 0.163 0.000 1.248 217 C CA 0.438 59.414 59.018 -0.070 0.000 1.742 217 C CB -1.013 26.644 27.740 -0.138 0.000 2.017 217 C HN 0.300 nan 8.230 nan 0.000 0.481 218 K N 0.992 121.453 120.400 0.102 0.000 2.032 218 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 218 K C 2.300 178.962 176.600 0.104 0.000 1.048 218 K CA 2.138 58.487 56.287 0.105 0.000 0.927 218 K CB -0.410 32.125 32.500 0.058 0.000 0.712 218 K HN 0.678 nan 8.250 nan 0.000 0.441 219 E N 0.941 121.187 120.200 0.077 0.000 2.150 219 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 219 E C 2.079 178.729 176.600 0.084 0.000 0.985 219 E CA 0.483 56.919 56.400 0.059 0.000 0.814 219 E CB 0.088 29.807 29.700 0.031 0.000 0.752 219 E HN 0.206 nan 8.360 nan 0.000 0.466 220 L N 0.243 121.554 121.223 0.145 0.000 2.046 220 L HA -0.160 4.179 4.340 -0.000 0.000 0.208 220 L C 2.527 179.544 176.870 0.245 0.000 1.077 220 L CA 1.160 56.121 54.840 0.200 0.000 0.747 220 L CB -0.335 41.934 42.059 0.350 0.000 0.896 220 L HN 0.177 nan 8.230 nan 0.000 0.432 221 A N -0.482 122.564 122.820 0.377 0.000 2.070 221 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 221 A C 2.384 180.031 177.584 0.105 0.000 1.159 221 A CA 1.660 53.855 52.037 0.262 0.000 0.656 221 A CB -0.565 18.602 19.000 0.279 0.000 0.800 221 A HN 0.538 nan 8.150 nan 0.000 0.453 222 S N -0.795 114.956 115.700 0.085 0.000 2.561 222 S HA 0.026 4.496 4.470 -0.000 0.000 0.225 222 S C 0.675 175.305 174.600 0.050 0.000 0.977 222 S CA -0.142 58.091 58.200 0.056 0.000 0.926 222 S CB -0.177 63.044 63.200 0.036 0.000 0.769 222 S HN 0.498 nan 8.310 nan 0.000 0.533 223 Q N 1.394 121.203 119.800 0.015 0.000 2.332 223 Q HA 0.195 4.534 4.340 -0.000 0.000 0.263 223 Q C 0.701 176.734 176.000 0.055 0.000 0.979 223 Q CA 0.272 56.037 55.803 -0.063 0.000 0.885 223 Q CB 0.315 28.997 28.738 -0.093 0.000 1.218 223 Q HN 0.667 nan 8.270 nan 0.000 0.405 224 H N 0.924 119.999 119.070 0.010 0.000 2.457 224 H HA -0.088 4.467 4.556 -0.000 0.000 0.297 224 H C 0.189 175.542 175.328 0.042 0.000 1.092 224 H CA 0.740 56.802 56.048 0.024 0.000 1.309 224 H CB 0.692 30.467 29.762 0.022 0.000 1.382 224 H HN 0.527 nan 8.280 nan 0.000 0.535 225 D N 0.618 121.109 120.400 0.152 0.000 2.440 225 D HA 0.093 4.733 4.640 -0.000 0.000 0.216 225 D C -0.447 175.963 176.300 0.184 0.000 1.150 225 D CA 0.153 54.250 54.000 0.162 0.000 0.832 225 D CB 1.096 42.001 40.800 0.174 0.000 0.992 225 D HN 0.041 nan 8.370 nan 0.000 0.502 226 V N 2.268 122.222 119.914 0.066 0.000 2.348 226 V HA 0.070 4.189 4.120 -0.000 0.000 0.270 226 V C 0.604 176.762 176.094 0.107 0.000 1.037 226 V CA -0.244 62.056 62.300 0.000 0.000 0.872 226 V CB 1.603 33.330 31.823 -0.160 0.000 1.002 226 V HN -0.035 nan 8.190 nan 0.000 0.464 227 D N 4.088 124.560 120.400 0.120 0.000 2.342 227 D HA 0.378 5.017 4.640 -0.000 0.000 0.221 227 D C 0.900 177.060 176.300 -0.233 0.000 1.101 227 D CA 0.963 55.012 54.000 0.082 0.000 0.837 227 D CB 1.174 42.022 40.800 0.079 0.000 0.938 227 D HN 0.776 nan 8.370 nan 0.000 0.508 228 G N -0.204 108.258 108.800 -0.563 0.000 2.320 228 G HA2 0.204 4.164 3.960 -0.000 0.000 0.274 228 G HA3 0.204 4.164 3.960 -0.000 0.000 0.274 228 G C -1.724 172.598 174.900 -0.964 0.000 1.324 228 G CA -1.057 43.249 45.100 -1.323 0.000 0.957 228 G HN 0.016 nan 8.290 nan 0.000 0.481 229 F N -1.124 118.763 119.950 -0.104 0.000 2.626 229 F HA 0.770 5.297 4.527 0.000 0.000 0.311 229 F C -0.385 175.441 175.800 0.044 0.000 1.088 229 F CA -0.904 57.128 58.000 0.054 0.000 0.949 229 F CB 2.184 41.247 39.000 0.105 0.000 1.322 229 F HN 0.474 nan 8.300 nan 0.000 0.461 230 L N 2.969 124.333 121.223 0.235 0.000 2.295 230 L HA 0.695 5.035 4.340 -0.000 0.000 0.281 230 L C -1.176 175.745 176.870 0.086 0.000 1.018 230 L CA -0.529 54.381 54.840 0.117 0.000 0.841 230 L CB 0.834 42.925 42.059 0.053 0.000 1.218 230 L HN 0.358 nan 8.230 nan 0.000 0.424 231 V N 5.257 125.236 119.914 0.108 0.000 2.439 231 V HA 0.684 4.803 4.120 -0.000 0.000 0.282 231 V C 0.848 176.931 176.094 -0.018 0.000 1.039 231 V CA 0.140 62.478 62.300 0.063 0.000 0.913 231 V CB 0.725 32.655 31.823 0.178 0.000 0.983 231 V HN 0.832 nan 8.190 nan 0.000 0.460 232 G N 2.979 111.769 108.800 -0.016 0.000 2.766 232 G HA2 0.305 4.265 3.960 -0.000 0.000 0.206 232 G HA3 0.305 4.265 3.960 -0.000 0.000 0.206 232 G C 1.393 176.280 174.900 -0.021 0.000 2.072 232 G CA 0.490 45.579 45.100 -0.018 0.000 0.798 232 G HN 0.901 nan 8.290 nan 0.000 0.703 233 G N 0.898 109.691 108.800 -0.011 0.000 2.503 233 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.221 233 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.221 233 G C 1.851 176.737 174.900 -0.023 0.000 1.131 233 G CA 1.866 46.957 45.100 -0.015 0.000 0.756 233 G HN 0.852 nan 8.290 nan 0.000 0.572 234 A N 0.838 123.651 122.820 -0.011 0.000 2.167 234 A HA 0.205 4.525 4.320 -0.000 0.000 0.214 234 A C 2.550 180.127 177.584 -0.011 0.000 1.151 234 A CA 1.697 53.743 52.037 0.014 0.000 0.735 234 A CB -0.359 18.673 19.000 0.053 0.000 0.802 234 A HN 0.665 nan 8.150 nan 0.000 0.467 235 S N -0.206 115.406 115.700 -0.147 0.000 2.481 235 S HA 0.026 4.496 4.470 -0.000 0.000 0.231 235 S C 1.259 175.688 174.600 -0.284 0.000 0.996 235 S CA 0.882 58.775 58.200 -0.511 0.000 0.942 235 S CB -0.484 62.385 63.200 -0.552 0.000 0.768 235 S HN 0.450 nan 8.310 nan 0.000 0.520 236 L N 0.036 121.157 121.223 -0.170 0.000 2.611 236 L HA 0.377 4.716 4.340 -0.000 0.000 0.229 236 L C 0.499 177.290 176.870 -0.130 0.000 1.137 236 L CA 0.066 54.771 54.840 -0.226 0.000 0.901 236 L CB -0.132 41.801 42.059 -0.210 0.000 1.098 236 L HN 0.120 nan 8.230 nan 0.000 0.456 237 K N -0.752 119.621 120.400 -0.045 0.000 2.352 237 K HA 0.384 4.704 4.320 -0.000 0.000 0.240 237 K C -1.829 174.813 176.600 0.070 0.000 1.017 237 K CA -1.814 54.474 56.287 0.003 0.000 0.851 237 K CB 1.507 34.016 32.500 0.014 0.000 1.261 237 K HN -0.414 nan 8.250 nan 0.000 0.451 238 P HA -0.258 nan 4.420 nan 0.000 0.216 238 P C 0.645 178.000 177.300 0.093 0.000 1.150 238 P CA 1.298 64.438 63.100 0.068 0.000 0.843 238 P CB 0.119 31.840 31.700 0.035 0.000 0.787 239 E N -1.260 118.993 120.200 0.087 0.000 2.401 239 E HA -0.219 4.130 4.350 -0.000 0.000 0.199 239 E C 1.615 178.301 176.600 0.143 0.000 1.023 239 E CA 0.484 56.935 56.400 0.084 0.000 0.859 239 E CB -1.077 28.660 29.700 0.062 0.000 0.780 239 E HN 0.171 nan 8.360 nan 0.000 0.523 240 F N 2.046 122.005 119.950 0.016 0.000 2.161 240 F HA -0.161 4.367 4.527 0.000 0.000 0.300 240 F C 1.960 177.780 175.800 0.034 0.000 1.089 240 F CA 0.857 58.876 58.000 0.031 0.000 1.282 240 F CB -0.335 38.698 39.000 0.056 0.000 1.010 240 F HN -0.116 nan 8.300 nan 0.000 0.485 241 V N 0.509 120.411 119.914 -0.019 0.000 2.287 241 V HA -0.331 3.788 4.120 -0.000 0.000 0.248 241 V C 2.215 178.243 176.094 -0.110 0.000 1.053 241 V CA 2.315 64.545 62.300 -0.118 0.000 1.027 241 V CB -0.727 31.076 31.823 -0.033 0.000 0.646 241 V HN 0.250 nan 8.190 nan 0.000 0.447 242 D N -0.117 120.261 120.400 -0.036 0.000 2.178 242 D HA -0.114 4.526 4.640 -0.000 0.000 0.201 242 D C 2.067 178.366 176.300 -0.002 0.000 0.980 242 D CA 1.310 55.302 54.000 -0.013 0.000 0.842 242 D CB -0.141 40.666 40.800 0.011 0.000 0.948 242 D HN 0.433 nan 8.370 nan 0.000 0.472 243 I N 0.691 121.252 120.570 -0.014 0.000 2.252 243 I HA -0.218 3.951 4.170 -0.000 0.000 0.245 243 I C 2.447 178.624 176.117 0.099 0.000 1.102 243 I CA 0.664 61.989 61.300 0.042 0.000 1.385 243 I CB -0.204 37.826 38.000 0.051 0.000 1.064 243 I HN -0.077 nan 8.210 nan 0.000 0.414 244 I N 1.157 121.649 120.570 -0.131 0.000 2.194 244 I HA -0.307 3.862 4.170 -0.000 0.000 0.246 244 I C 1.333 177.454 176.117 0.007 0.000 1.093 244 I CA 1.439 62.662 61.300 -0.129 0.000 1.355 244 I CB -0.380 37.415 38.000 -0.343 0.000 1.046 244 I HN 0.310 nan 8.210 nan 0.000 0.413 245 N N 0.861 119.532 118.700 -0.048 0.000 2.322 245 N HA 0.166 4.906 4.740 -0.000 0.000 0.216 245 N C 1.457 176.976 175.510 0.015 0.000 1.144 245 N CA 0.525 53.523 53.050 -0.086 0.000 0.830 245 N CB 0.343 38.777 38.487 -0.088 0.000 1.034 245 N HN 0.258 nan 8.380 nan 0.000 0.484 246 A N 1.159 124.041 122.820 0.103 0.000 1.948 246 A HA -0.162 4.157 4.320 -0.000 0.000 0.220 246 A C 1.852 179.454 177.584 0.031 0.000 1.177 246 A CA 1.326 53.441 52.037 0.130 0.000 0.636 246 A CB -0.142 19.073 19.000 0.360 0.000 0.815 246 A HN 0.205 nan 8.150 nan 0.000 0.449 247 K N -0.534 119.827 120.400 -0.066 0.000 2.476 247 K HA 0.143 4.462 4.320 -0.000 0.000 0.196 247 K C -0.150 176.540 176.600 0.151 0.000 1.025 247 K CA 0.096 56.356 56.287 -0.044 0.000 1.138 247 K CB -0.026 32.316 32.500 -0.263 0.000 0.860 247 K HN 0.694 nan 8.250 nan 0.000 0.515 248 H N 0.000 119.014 119.070 -0.094 0.000 2.539 248 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 248 H CA 0.000 56.013 56.048 -0.058 0.000 1.023 248 H CB 0.000 29.732 29.762 -0.049 0.000 1.292 248 H HN 0.000 nan 8.280 nan 0.000 0.496