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 1tpc_1_2 DATA FIRST_RESID 4 DATA SEQUENCE RKFFVGGNWK MNGDKKSLGE LIHTLNGAKL SADTEVVCGA PSIYLDFARQ DATA SEQUENCE KLDAKIGVAA QNCYKVPKGA FTGEISPAMI KDIGAAWVIL GHPERRHVFG 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 0.000 176.376 176.300 0.126 0.000 0.893 4 R CA 0.000 56.154 56.100 0.090 0.000 0.921 4 R CB 0.000 30.351 30.300 0.086 0.000 0.687 5 K N 3.533 124.017 120.400 0.139 0.000 2.383 5 K HA 0.112 4.432 4.320 -0.001 0.000 0.286 5 K C -0.352 176.389 176.600 0.236 0.000 1.051 5 K CA -0.236 56.157 56.287 0.177 0.000 0.974 5 K CB 0.376 32.973 32.500 0.162 0.000 0.968 5 K HN 0.380 nan 8.250 nan 0.000 0.475 6 F N 5.320 125.317 119.950 0.078 0.000 2.623 6 F HA 0.060 4.587 4.527 -0.001 0.000 0.383 6 F C -0.640 175.229 175.800 0.115 0.000 1.077 6 F CA 0.388 58.428 58.000 0.067 0.000 1.268 6 F CB 0.131 39.148 39.000 0.027 0.000 1.053 6 F HN 0.470 nan 8.300 nan 0.000 0.571 7 F N 6.449 126.075 119.950 -0.539 0.000 2.493 7 F HA 0.619 5.146 4.527 -0.001 0.000 0.329 7 F C -1.602 173.868 175.800 -0.551 0.000 1.126 7 F CA -0.988 56.753 58.000 -0.431 0.000 0.937 7 F CB 1.285 40.119 39.000 -0.277 0.000 1.146 7 F HN 0.114 nan 8.300 nan 0.000 0.442 8 V N 5.371 124.940 119.914 -0.575 0.000 2.407 8 V HA 0.663 4.783 4.120 -0.001 0.000 0.291 8 V C 0.109 175.990 176.094 -0.354 0.000 1.018 8 V CA -0.665 61.455 62.300 -0.300 0.000 0.842 8 V CB 1.324 33.054 31.823 -0.156 0.000 0.996 8 V HN 0.984 nan 8.190 nan 0.000 0.426 9 G N 2.671 111.413 108.800 -0.097 0.000 2.372 9 G HA2 0.607 4.566 3.960 -0.001 0.000 0.323 9 G HA3 0.607 4.566 3.960 -0.001 0.000 0.323 9 G C -0.025 174.909 174.900 0.057 0.000 1.152 9 G CA -0.488 44.558 45.100 -0.089 0.000 0.906 9 G HN 0.965 nan 8.290 nan 0.000 0.460 10 G N 0.833 109.632 108.800 -0.002 0.000 2.335 10 G HA2 0.394 4.354 3.960 -0.001 0.000 0.314 10 G HA3 0.394 4.354 3.960 -0.001 0.000 0.314 10 G C -0.459 174.287 174.900 -0.258 0.000 1.129 10 G CA -0.594 44.376 45.100 -0.217 0.000 0.912 10 G HN 0.585 nan 8.290 nan 0.000 0.443 11 N N 2.443 121.069 118.700 -0.124 0.000 2.546 11 N HA 0.146 4.886 4.740 -0.001 0.000 0.238 11 N C 0.640 176.179 175.510 0.048 0.000 0.984 11 N CA -1.177 51.810 53.050 -0.106 0.000 0.935 11 N CB 0.514 38.980 38.487 -0.036 0.000 1.122 11 N HN 0.491 nan 8.380 nan 0.000 0.510 12 W N 3.629 124.867 121.300 -0.103 0.000 2.611 12 W HA 0.078 4.738 4.660 -0.000 0.000 0.251 12 W C 0.968 177.450 176.519 -0.062 0.000 1.265 12 W CA -0.231 57.059 57.345 -0.091 0.000 1.295 12 W CB -0.851 28.572 29.460 -0.061 0.000 1.129 12 W HN 0.561 nan 8.180 nan 0.000 0.630 13 K N -1.239 119.235 120.400 0.123 0.000 1.987 13 K HA -0.338 3.982 4.320 -0.001 0.000 0.206 13 K C 0.423 177.074 176.600 0.086 0.000 1.587 13 K CA 1.392 57.703 56.287 0.039 0.000 0.589 13 K CB -1.537 30.962 32.500 -0.002 0.000 0.682 13 K HN 0.022 nan 8.250 nan 0.000 0.876 14 M N 2.754 122.390 119.600 0.061 0.000 3.654 14 M HA 0.107 4.587 4.480 -0.001 0.000 0.212 14 M C -1.093 175.255 176.300 0.079 0.000 1.354 14 M CA 0.108 55.452 55.300 0.074 0.000 1.564 14 M CB -0.475 32.158 32.600 0.054 0.000 1.056 14 M HN 0.291 nan 8.290 nan 0.000 0.608 15 N N 0.718 119.480 118.700 0.104 0.000 2.416 15 N HA 0.767 5.507 4.740 -0.001 0.000 0.276 15 N C -0.666 174.867 175.510 0.039 0.000 1.261 15 N CA -0.180 52.901 53.050 0.051 0.000 0.790 15 N CB 2.163 40.651 38.487 0.002 0.000 1.554 15 N HN 0.528 nan 8.380 nan 0.000 0.481 16 G N 0.808 109.586 108.800 -0.037 0.000 2.612 16 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.686 16 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.686 16 G C -1.700 173.110 174.900 -0.151 0.000 1.274 16 G CA -0.477 44.535 45.100 -0.147 0.000 0.849 16 G HN 0.879 nan 8.290 nan 0.000 0.595 17 D N -1.231 118.990 120.400 -0.299 0.000 2.636 17 D HA 0.593 5.232 4.640 -0.001 0.000 0.275 17 D C 1.138 177.084 176.300 -0.590 0.000 1.130 17 D CA -0.745 53.072 54.000 -0.305 0.000 1.031 17 D CB 0.779 41.518 40.800 -0.101 0.000 1.451 17 D HN 0.487 nan 8.370 nan 0.000 0.505 18 K N -0.560 119.522 120.400 -0.530 0.000 2.057 18 K HA -0.147 4.173 4.320 -0.001 0.000 0.207 18 K C 1.749 178.184 176.600 -0.274 0.000 1.049 18 K CA 1.249 57.145 56.287 -0.652 0.000 0.931 18 K CB -0.040 32.106 32.500 -0.591 0.000 0.714 18 K HN 0.368 nan 8.250 nan 0.000 0.440 19 K N 0.649 120.944 120.400 -0.175 0.000 2.002 19 K HA -0.141 4.178 4.320 -0.001 0.000 0.209 19 K C 2.216 178.767 176.600 -0.081 0.000 1.048 19 K CA 1.970 58.207 56.287 -0.083 0.000 0.930 19 K CB -0.076 32.381 32.500 -0.072 0.000 0.714 19 K HN 0.142 nan 8.250 nan 0.000 0.438 20 S N 0.559 116.183 115.700 -0.128 0.000 2.387 20 S HA -0.082 4.387 4.470 -0.001 0.000 0.226 20 S C 2.037 176.529 174.600 -0.179 0.000 1.026 20 S CA 0.829 58.944 58.200 -0.141 0.000 0.972 20 S CB -0.483 62.627 63.200 -0.151 0.000 0.814 20 S HN 0.310 nan 8.310 nan 0.000 0.477 21 L N 1.325 122.421 121.223 -0.211 0.000 2.156 21 L HA 0.104 4.443 4.340 -0.001 0.000 0.208 21 L C 2.968 179.831 176.870 -0.011 0.000 1.095 21 L CA 0.932 55.636 54.840 -0.226 0.000 0.770 21 L CB -1.178 40.753 42.059 -0.213 0.000 0.914 21 L HN 0.525 nan 8.230 nan 0.000 0.439 22 G N 0.188 109.069 108.800 0.136 0.000 2.433 22 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.216 22 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.216 22 G C 1.383 176.314 174.900 0.052 0.000 1.186 22 G CA 0.630 45.835 45.100 0.175 0.000 0.779 22 G HN 0.431 nan 8.290 nan 0.000 0.543 23 E N 0.068 120.272 120.200 0.005 0.000 2.051 23 E HA -0.140 4.210 4.350 -0.001 0.000 0.192 23 E C 2.425 179.039 176.600 0.024 0.000 0.991 23 E CA 0.982 57.386 56.400 0.006 0.000 0.799 23 E CB -0.331 29.353 29.700 -0.027 0.000 0.748 23 E HN 0.329 nan 8.360 nan 0.000 0.449 24 L N 1.576 122.764 121.223 -0.057 0.000 2.043 24 L HA -0.183 4.156 4.340 -0.001 0.000 0.212 24 L C 2.113 178.984 176.870 0.003 0.000 1.075 24 L CA 1.592 56.380 54.840 -0.086 0.000 0.752 24 L CB -0.428 41.454 42.059 -0.296 0.000 0.891 24 L HN 0.127 nan 8.230 nan 0.000 0.432 25 I N -1.193 119.388 120.570 0.018 0.000 2.226 25 I HA -0.325 3.845 4.170 -0.001 0.000 0.245 25 I C 2.499 178.673 176.117 0.095 0.000 1.100 25 I CA 1.476 62.825 61.300 0.081 0.000 1.374 25 I CB -0.373 37.654 38.000 0.044 0.000 1.057 25 I HN 0.450 nan 8.210 nan 0.000 0.413 26 H N 0.620 119.686 119.070 -0.007 0.000 2.387 26 H HA -0.162 4.393 4.556 -0.001 0.000 0.299 26 H C 2.226 177.557 175.328 0.006 0.000 1.090 26 H CA 2.215 58.260 56.048 -0.004 0.000 1.332 26 H CB -0.117 29.641 29.762 -0.007 0.000 1.386 26 H HN 0.123 nan 8.280 nan 0.000 0.516 27 T N 0.607 115.193 114.554 0.053 0.000 2.708 27 T HA -0.118 4.232 4.350 -0.001 0.000 0.266 27 T C 2.183 176.876 174.700 -0.011 0.000 1.037 27 T CA 1.447 63.549 62.100 0.004 0.000 1.146 27 T CB -0.242 68.650 68.868 0.040 0.000 0.865 27 T HN 0.256 nan 8.240 nan 0.000 0.435 28 L N 0.923 122.168 121.223 0.036 0.000 2.109 28 L HA -0.054 4.286 4.340 -0.001 0.000 0.207 28 L C 2.469 179.334 176.870 -0.007 0.000 1.086 28 L CA 0.884 55.752 54.840 0.047 0.000 0.760 28 L CB -0.557 41.581 42.059 0.132 0.000 0.910 28 L HN 0.205 nan 8.230 nan 0.000 0.437 29 N N 0.456 119.138 118.700 -0.031 0.000 2.244 29 N HA -0.109 4.631 4.740 -0.001 0.000 0.183 29 N C 1.747 177.198 175.510 -0.099 0.000 1.016 29 N CA 1.495 54.510 53.050 -0.057 0.000 0.866 29 N CB -0.338 38.113 38.487 -0.060 0.000 0.980 29 N HN 0.315 nan 8.380 nan 0.000 0.430 30 G N -0.672 108.033 108.800 -0.158 0.000 2.838 30 G HA2 0.331 4.291 3.960 -0.001 0.000 0.210 30 G HA3 0.331 4.291 3.960 -0.001 0.000 0.210 30 G C 0.476 175.321 174.900 -0.091 0.000 1.153 30 G CA 0.334 45.341 45.100 -0.154 0.000 0.778 30 G HN 0.432 nan 8.290 nan 0.000 0.539 31 A N 0.236 123.014 122.820 -0.070 0.000 2.346 31 A HA 0.545 4.865 4.320 -0.001 0.000 0.252 31 A C 0.484 178.040 177.584 -0.047 0.000 1.089 31 A CA -0.333 51.674 52.037 -0.049 0.000 0.797 31 A CB 0.501 19.477 19.000 -0.041 0.000 1.047 31 A HN 0.055 nan 8.150 nan 0.000 0.494 32 K N 1.892 122.268 120.400 -0.040 0.000 2.250 32 K HA 0.393 4.712 4.320 -0.001 0.000 0.280 32 K C -1.416 175.153 176.600 -0.051 0.000 1.098 32 K CA 0.183 56.449 56.287 -0.035 0.000 0.916 32 K CB -0.406 32.081 32.500 -0.021 0.000 1.209 32 K HN 0.587 nan 8.250 nan 0.000 0.461 33 L N 2.463 123.650 121.223 -0.060 0.000 2.307 33 L HA 0.240 4.580 4.340 -0.001 0.000 0.284 33 L C 0.694 177.509 176.870 -0.092 0.000 1.023 33 L CA -0.881 53.906 54.840 -0.090 0.000 0.810 33 L CB 1.681 43.684 42.059 -0.095 0.000 1.231 33 L HN 0.541 nan 8.230 nan 0.000 0.423 34 S N 1.764 117.375 115.700 -0.148 0.000 2.626 34 S HA 0.042 4.512 4.470 -0.001 0.000 0.303 34 S C 1.213 175.757 174.600 -0.094 0.000 1.256 34 S CA 0.157 58.239 58.200 -0.196 0.000 1.069 34 S CB 0.819 63.747 63.200 -0.454 0.000 0.807 34 S HN 0.737 nan 8.310 nan 0.000 0.500 35 A N 4.255 127.058 122.820 -0.029 0.000 2.168 35 A HA 0.017 4.336 4.320 -0.001 0.000 0.215 35 A C 1.530 179.127 177.584 0.022 0.000 1.152 35 A CA 0.983 53.021 52.037 0.003 0.000 0.716 35 A CB -0.154 18.860 19.000 0.023 0.000 0.794 35 A HN 0.881 nan 8.150 nan 0.000 0.465 36 D N -0.326 120.090 120.400 0.028 0.000 2.339 36 D HA 0.036 4.676 4.640 -0.001 0.000 0.217 36 D C -0.182 176.173 176.300 0.092 0.000 1.050 36 D CA 0.600 54.645 54.000 0.074 0.000 0.856 36 D CB 0.297 41.179 40.800 0.137 0.000 0.922 36 D HN 0.245 nan 8.370 nan 0.000 0.518 37 T N 0.666 115.249 114.554 0.049 0.000 2.794 37 T HA 0.219 4.569 4.350 -0.001 0.000 0.280 37 T C -0.083 174.605 174.700 -0.020 0.000 0.987 37 T CA -0.615 61.530 62.100 0.076 0.000 0.993 37 T CB 2.603 71.499 68.868 0.046 0.000 0.939 37 T HN -0.079 nan 8.240 nan 0.000 0.449 38 E N 2.990 123.157 120.200 -0.056 0.000 2.089 38 E HA 0.428 4.778 4.350 -0.001 0.000 0.284 38 E C -0.999 175.332 176.600 -0.448 0.000 1.023 38 E CA -0.550 55.762 56.400 -0.147 0.000 0.819 38 E CB 0.501 30.203 29.700 0.003 0.000 1.076 38 E HN 0.312 nan 8.360 nan 0.000 0.396 39 V N 4.820 124.519 119.914 -0.358 0.000 2.483 39 V HA 0.441 4.561 4.120 -0.001 0.000 0.295 39 V C -0.313 175.555 176.094 -0.377 0.000 1.035 39 V CA -0.746 61.322 62.300 -0.387 0.000 0.896 39 V CB 1.695 33.395 31.823 -0.206 0.000 0.986 39 V HN 0.490 nan 8.190 nan 0.000 0.447 40 V N 2.990 122.643 119.914 -0.435 0.000 2.733 40 V HA 0.369 4.488 4.120 -0.001 0.000 0.306 40 V C -0.604 175.345 176.094 -0.241 0.000 1.084 40 V CA -0.481 61.604 62.300 -0.357 0.000 0.905 40 V CB 2.102 33.543 31.823 -0.636 0.000 1.010 40 V HN 0.981 nan 8.190 nan 0.000 0.424 41 C N 3.585 122.735 119.300 -0.251 0.000 2.281 41 C HA 0.688 5.148 4.460 -0.001 0.000 0.325 41 C C 1.038 175.653 174.990 -0.626 0.000 1.282 41 C CA -0.687 58.032 59.018 -0.499 0.000 1.640 41 C CB 0.519 27.963 27.740 -0.492 0.000 2.288 41 C HN 1.082 nan 8.230 nan 0.000 0.507 42 G N 2.916 111.302 108.800 -0.690 0.000 2.663 42 G HA2 0.532 4.492 3.960 -0.001 0.000 0.320 42 G HA3 0.532 4.492 3.960 -0.001 0.000 0.320 42 G C 0.142 174.701 174.900 -0.569 0.000 0.937 42 G CA 0.068 44.895 45.100 -0.455 0.000 1.332 42 G HN 1.081 nan 8.290 nan 0.000 0.461 43 A N 4.414 126.960 122.820 -0.455 0.000 2.279 43 A HA 0.836 5.156 4.320 -0.001 0.000 0.303 43 A C -2.290 175.338 177.584 0.073 0.000 1.108 43 A CA -1.498 50.445 52.037 -0.157 0.000 0.830 43 A CB 0.932 19.927 19.000 -0.008 0.000 1.106 43 A HN 0.462 nan 8.150 nan 0.000 0.493 44 P HA 0.018 nan 4.420 nan 0.000 0.267 44 P C 1.048 178.407 177.300 0.098 0.000 1.200 44 P CA 0.632 63.835 63.100 0.171 0.000 0.772 44 P CB 0.760 32.631 31.700 0.286 0.000 0.855 45 S N 3.123 118.828 115.700 0.009 0.000 2.374 45 S HA -0.238 4.232 4.470 -0.001 0.000 0.227 45 S C 1.841 176.410 174.600 -0.052 0.000 1.037 45 S CA 1.220 59.409 58.200 -0.018 0.000 1.024 45 S CB -1.400 61.776 63.200 -0.039 0.000 0.861 45 S HN 0.496 nan 8.310 nan 0.000 0.456 46 I N -0.322 120.150 120.570 -0.163 0.000 2.700 46 I HA -0.124 4.046 4.170 -0.001 0.000 0.261 46 I C 0.887 176.772 176.117 -0.386 0.000 1.219 46 I CA 1.194 62.294 61.300 -0.334 0.000 1.463 46 I CB 0.003 37.706 38.000 -0.494 0.000 1.092 46 I HN 0.306 nan 8.210 nan 0.000 0.452 47 Y N -0.783 119.570 120.300 0.088 0.000 2.531 47 Y HA 0.239 4.788 4.550 -0.001 0.000 0.249 47 Y C 1.633 177.659 175.900 0.211 0.000 1.168 47 Y CA -0.360 57.843 58.100 0.170 0.000 1.226 47 Y CB -0.286 38.312 38.460 0.230 0.000 1.177 47 Y HN 0.000 nan 8.280 nan 0.000 0.527 48 L N 0.015 121.368 121.223 0.217 0.000 2.042 48 L HA -0.247 4.093 4.340 -0.001 0.000 0.210 48 L C 2.272 179.238 176.870 0.159 0.000 1.076 48 L CA 1.971 56.904 54.840 0.155 0.000 0.749 48 L CB -0.203 41.902 42.059 0.076 0.000 0.893 48 L HN 0.211 nan 8.230 nan 0.000 0.432 49 D N -0.185 120.312 120.400 0.162 0.000 2.097 49 D HA -0.249 4.390 4.640 -0.001 0.000 0.197 49 D C 2.036 178.456 176.300 0.200 0.000 0.984 49 D CA 1.074 55.160 54.000 0.144 0.000 0.826 49 D CB -0.084 40.785 40.800 0.115 0.000 0.973 49 D HN 0.208 nan 8.370 nan 0.000 0.460 50 F N 1.383 121.408 119.950 0.124 0.000 2.069 50 F HA -0.154 4.373 4.527 0.000 0.000 0.298 50 F C 2.168 178.049 175.800 0.135 0.000 1.113 50 F CA 2.227 60.309 58.000 0.137 0.000 1.214 50 F CB -0.819 38.301 39.000 0.200 0.000 0.978 50 F HN 0.019 nan 8.300 nan 0.000 0.474 51 A N 0.490 123.437 122.820 0.212 0.000 1.865 51 A HA -0.256 4.064 4.320 -0.001 0.000 0.217 51 A C 2.246 179.825 177.584 -0.008 0.000 1.191 51 A CA 2.106 54.188 52.037 0.074 0.000 0.623 51 A CB -0.955 18.174 19.000 0.216 0.000 0.826 51 A HN 0.426 nan 8.150 nan 0.000 0.444 52 R N 0.021 120.540 120.500 0.032 0.000 2.091 52 R HA -0.161 4.179 4.340 -0.001 0.000 0.238 52 R C 2.239 178.535 176.300 -0.006 0.000 1.136 52 R CA 2.302 58.413 56.100 0.019 0.000 0.959 52 R CB -0.701 29.619 30.300 0.034 0.000 0.856 52 R HN 0.727 nan 8.270 nan 0.000 0.437 53 Q N -0.599 119.189 119.800 -0.019 0.000 2.119 53 Q HA -0.082 4.257 4.340 -0.001 0.000 0.201 53 Q C 1.500 177.452 176.000 -0.081 0.000 0.972 53 Q CA 1.296 57.079 55.803 -0.032 0.000 0.847 53 Q CB 0.109 28.840 28.738 -0.011 0.000 0.903 53 Q HN 0.112 nan 8.270 nan 0.000 0.433 54 K N 0.093 120.389 120.400 -0.173 0.000 2.284 54 K HA 0.136 4.456 4.320 -0.001 0.000 0.198 54 K C 0.638 177.185 176.600 -0.089 0.000 1.048 54 K CA 0.264 56.439 56.287 -0.186 0.000 0.987 54 K CB 0.119 32.377 32.500 -0.402 0.000 0.800 54 K HN 0.163 nan 8.250 nan 0.000 0.486 55 L N 2.714 123.904 121.223 -0.055 0.000 2.380 55 L HA 0.046 4.386 4.340 -0.001 0.000 0.273 55 L C 0.074 176.944 176.870 0.000 0.000 1.138 55 L CA -0.403 54.435 54.840 -0.003 0.000 0.832 55 L CB 0.431 42.506 42.059 0.027 0.000 1.124 55 L HN 0.012 nan 8.230 nan 0.000 0.454 56 D N 1.828 122.231 120.400 0.005 0.000 2.449 56 D HA -0.010 4.629 4.640 -0.001 0.000 0.236 56 D C 0.825 177.131 176.300 0.009 0.000 1.149 56 D CA 0.352 54.353 54.000 0.003 0.000 0.878 56 D CB 1.220 42.019 40.800 -0.002 0.000 1.198 56 D HN 0.648 nan 8.370 nan 0.000 0.446 57 A N 3.139 125.965 122.820 0.010 0.000 2.076 57 A HA -0.241 4.079 4.320 -0.001 0.000 0.220 57 A C 1.782 179.379 177.584 0.022 0.000 1.160 57 A CA 1.627 53.674 52.037 0.017 0.000 0.653 57 A CB -0.416 18.593 19.000 0.015 0.000 0.801 57 A HN 0.681 nan 8.150 nan 0.000 0.455 58 K N -0.471 119.938 120.400 0.015 0.000 2.211 58 K HA 0.083 4.402 4.320 -0.001 0.000 0.203 58 K C 0.232 176.840 176.600 0.012 0.000 1.050 58 K CA 0.699 56.995 56.287 0.015 0.000 0.945 58 K CB -0.333 32.168 32.500 0.002 0.000 0.732 58 K HN 0.445 nan 8.250 nan 0.000 0.451 59 I N 2.565 123.141 120.570 0.009 0.000 2.342 59 I HA 0.147 4.317 4.170 -0.001 0.000 0.291 59 I C 0.661 176.790 176.117 0.019 0.000 1.010 59 I CA -0.736 60.563 61.300 -0.001 0.000 1.308 59 I CB 1.305 39.311 38.000 0.011 0.000 1.400 59 I HN 0.162 nan 8.210 nan 0.000 0.488 60 G N 5.373 114.186 108.800 0.023 0.000 2.539 60 G HA2 0.470 4.429 3.960 -0.001 0.000 0.258 60 G HA3 0.470 4.429 3.960 -0.001 0.000 0.258 60 G C -0.573 174.354 174.900 0.045 0.000 1.202 60 G CA -0.270 44.893 45.100 0.104 0.000 0.851 60 G HN 0.378 nan 8.290 nan 0.000 0.556 61 V N 0.386 120.368 119.914 0.113 0.000 2.540 61 V HA 0.727 4.847 4.120 -0.001 0.000 0.302 61 V C 0.274 176.438 176.094 0.115 0.000 1.035 61 V CA -0.573 61.746 62.300 0.032 0.000 0.873 61 V CB 1.350 33.181 31.823 0.012 0.000 0.992 61 V HN 1.146 nan 8.190 nan 0.000 0.428 62 A N 3.487 126.317 122.820 0.016 0.000 2.386 62 A HA 0.955 5.274 4.320 -0.001 0.000 0.311 62 A C -0.106 177.473 177.584 -0.008 0.000 1.068 62 A CA -0.358 51.726 52.037 0.079 0.000 0.743 62 A CB 1.619 20.651 19.000 0.052 0.000 1.258 62 A HN 1.304 nan 8.150 nan 0.000 0.429 63 A N 0.778 123.617 122.820 0.033 0.000 2.316 63 A HA 0.500 4.820 4.320 -0.001 0.000 0.284 63 A C 0.572 178.153 177.584 -0.005 0.000 1.115 63 A CA -0.360 51.680 52.037 0.004 0.000 0.812 63 A CB 0.276 19.285 19.000 0.015 0.000 1.064 63 A HN 0.889 nan 8.150 nan 0.000 0.489 64 Q N -0.010 119.774 119.800 -0.026 0.000 2.472 64 Q HA 0.019 4.358 4.340 -0.001 0.000 0.208 64 Q C -0.148 175.836 176.000 -0.026 0.000 0.958 64 Q CA 0.588 56.370 55.803 -0.036 0.000 0.932 64 Q CB 0.099 28.803 28.738 -0.057 0.000 1.007 64 Q HN 0.729 nan 8.270 nan 0.000 0.508 65 N N -1.050 117.640 118.700 -0.018 0.000 3.545 65 N HA 0.238 4.978 4.740 -0.001 0.000 0.227 65 N C -1.981 173.529 175.510 0.000 0.000 1.380 65 N CA -0.574 52.468 53.050 -0.013 0.000 0.892 65 N CB 1.229 39.690 38.487 -0.043 0.000 1.441 65 N HN 0.119 nan 8.380 nan 0.000 0.497 66 C N -0.605 118.706 119.300 0.018 0.000 3.321 66 C HA 0.754 5.213 4.460 -0.001 0.000 0.329 66 C C -1.343 173.704 174.990 0.094 0.000 1.394 66 C CA -0.945 58.099 59.018 0.043 0.000 1.291 66 C CB 0.293 28.048 27.740 0.024 0.000 1.606 66 C HN 0.699 nan 8.230 nan 0.000 0.463 67 Y N 1.471 121.738 120.300 -0.055 0.000 2.565 67 Y HA 0.613 5.163 4.550 -0.000 0.000 0.325 67 Y C 1.421 177.288 175.900 -0.056 0.000 1.221 67 Y CA -0.611 57.421 58.100 -0.114 0.000 1.316 67 Y CB 1.389 39.721 38.460 -0.212 0.000 1.404 67 Y HN 0.850 nan 8.280 nan 0.000 0.527 68 K N 0.835 120.753 120.400 -0.803 0.000 2.437 68 K HA 0.404 4.723 4.320 -0.001 0.000 0.198 68 K C -0.994 175.183 176.600 -0.706 0.000 1.024 68 K CA 0.240 56.181 56.287 -0.576 0.000 1.148 68 K CB -0.328 31.764 32.500 -0.680 0.000 0.860 68 K HN 0.263 nan 8.250 nan 0.000 0.515 69 V N -4.052 115.549 119.914 -0.521 0.000 3.114 69 V HA 0.392 4.512 4.120 -0.001 0.000 0.308 69 V C -2.595 173.488 176.094 -0.019 0.000 1.168 69 V CA -2.152 59.863 62.300 -0.475 0.000 1.015 69 V CB 2.036 33.720 31.823 -0.231 0.000 1.050 69 V HN -0.210 nan 8.190 nan 0.000 0.433 70 P HA 0.083 nan 4.420 nan 0.000 0.222 70 P C -0.126 177.254 177.300 0.134 0.000 1.153 70 P CA 1.174 64.383 63.100 0.182 0.000 0.798 70 P CB 0.066 31.858 31.700 0.153 0.000 0.796 71 K N -3.131 117.350 120.400 0.135 0.000 2.615 71 K HA 0.634 4.953 4.320 -0.001 0.000 0.291 71 K C -0.757 175.976 176.600 0.221 0.000 1.017 71 K CA -0.736 55.641 56.287 0.151 0.000 0.882 71 K CB 1.244 33.801 32.500 0.094 0.000 1.522 71 K HN 0.060 nan 8.250 nan 0.000 0.412 72 G N -0.438 108.481 108.800 0.199 0.000 2.357 72 G HA2 0.345 4.305 3.960 -0.001 0.000 0.289 72 G HA3 0.345 4.305 3.960 -0.001 0.000 0.289 72 G C -1.550 173.342 174.900 -0.012 0.000 1.302 72 G CA -0.475 44.713 45.100 0.146 0.000 0.936 72 G HN 0.894 nan 8.290 nan 0.000 0.513 73 A N -0.051 122.534 122.820 -0.391 0.000 3.004 73 A HA 0.689 5.008 4.320 -0.001 0.000 0.286 73 A C -0.674 176.333 177.584 -0.962 0.000 1.632 73 A CA -0.028 51.695 52.037 -0.523 0.000 1.339 73 A CB -1.133 17.606 19.000 -0.434 0.000 1.136 73 A HN 1.063 nan 8.150 nan 0.000 0.577 74 F N 0.721 120.616 119.950 -0.092 0.000 2.710 74 F HA 0.191 4.718 4.527 -0.001 0.000 0.345 74 F C 0.631 176.338 175.800 -0.155 0.000 1.362 74 F CA -0.547 57.345 58.000 -0.179 0.000 1.175 74 F CB 0.667 39.469 39.000 -0.329 0.000 1.561 74 F HN 0.204 nan 8.300 nan 0.000 0.593 75 T N 1.005 115.540 114.554 -0.031 0.000 2.891 75 T HA 0.316 4.665 4.350 -0.001 0.000 0.296 75 T C 1.254 175.933 174.700 -0.036 0.000 1.025 75 T CA 1.696 63.775 62.100 -0.035 0.000 1.149 75 T CB 0.583 69.422 68.868 -0.049 0.000 1.007 75 T HN 1.021 nan 8.240 nan 0.000 0.528 76 G N 2.542 111.319 108.800 -0.038 0.000 2.253 76 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.251 76 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.251 76 G C 0.047 174.907 174.900 -0.067 0.000 0.998 76 G CA -0.189 44.878 45.100 -0.056 0.000 0.621 76 G HN 0.641 nan 8.290 nan 0.000 0.524 77 E N 0.687 120.850 120.200 -0.061 0.000 2.283 77 E HA 0.685 5.035 4.350 -0.001 0.000 0.267 77 E C 0.830 177.427 176.600 -0.004 0.000 1.045 77 E CA -0.231 56.132 56.400 -0.062 0.000 0.884 77 E CB 1.706 31.306 29.700 -0.166 0.000 1.106 77 E HN 0.913 nan 8.360 nan 0.000 0.408 78 I N -2.318 118.261 120.570 0.016 0.000 2.828 78 I HA 0.594 4.763 4.170 -0.001 0.000 0.302 78 I C -0.297 175.861 176.117 0.068 0.000 1.101 78 I CA -0.865 60.456 61.300 0.034 0.000 1.031 78 I CB 2.337 40.345 38.000 0.013 0.000 1.231 78 I HN 0.405 nan 8.210 nan 0.000 0.427 79 S N 2.430 118.172 115.700 0.071 0.000 2.689 79 S HA 0.653 5.123 4.470 -0.001 0.000 0.306 79 S C -2.286 172.337 174.600 0.037 0.000 1.104 79 S CA -1.445 56.809 58.200 0.090 0.000 0.973 79 S CB 1.742 65.019 63.200 0.129 0.000 1.121 79 S HN 0.564 nan 8.310 nan 0.000 0.523 80 P HA -0.057 nan 4.420 nan 0.000 0.216 80 P C 1.534 178.797 177.300 -0.060 0.000 1.150 80 P CA 1.991 65.044 63.100 -0.077 0.000 0.843 80 P CB -0.211 31.358 31.700 -0.218 0.000 0.787 81 A N -1.099 121.703 122.820 -0.029 0.000 1.933 81 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 81 A C 2.147 179.728 177.584 -0.004 0.000 1.175 81 A CA 1.851 53.879 52.037 -0.015 0.000 0.628 81 A CB -1.375 17.636 19.000 0.019 0.000 0.814 81 A HN 0.135 nan 8.150 nan 0.000 0.444 82 M N -1.026 118.580 119.600 0.009 0.000 2.200 82 M HA -0.019 4.460 4.480 -0.001 0.000 0.265 82 M C 2.076 178.378 176.300 0.003 0.000 1.066 82 M CA 1.280 56.587 55.300 0.011 0.000 1.127 82 M CB -0.445 32.167 32.600 0.019 0.000 1.379 82 M HN 0.368 nan 8.290 nan 0.000 0.420 83 I N 0.427 120.995 120.570 -0.004 0.000 2.179 83 I HA -0.309 3.861 4.170 -0.001 0.000 0.242 83 I C 2.264 178.374 176.117 -0.013 0.000 1.088 83 I CA 1.560 62.856 61.300 -0.005 0.000 1.357 83 I CB -0.264 37.729 38.000 -0.011 0.000 1.051 83 I HN 0.227 nan 8.210 nan 0.000 0.409 84 K N 0.162 120.543 120.400 -0.030 0.000 2.148 84 K HA -0.223 4.097 4.320 -0.001 0.000 0.204 84 K C 1.720 178.309 176.600 -0.019 0.000 1.050 84 K CA 1.573 57.838 56.287 -0.036 0.000 0.942 84 K CB -0.217 32.251 32.500 -0.054 0.000 0.724 84 K HN 0.232 nan 8.250 nan 0.000 0.446 85 D N 1.145 121.539 120.400 -0.010 0.000 2.149 85 D HA -0.164 4.475 4.640 -0.001 0.000 0.198 85 D C 1.430 177.733 176.300 0.006 0.000 0.990 85 D CA 1.118 55.117 54.000 -0.001 0.000 0.839 85 D CB 0.055 40.858 40.800 0.004 0.000 0.948 85 D HN 0.296 nan 8.370 nan 0.000 0.460 86 I N -3.647 116.930 120.570 0.011 0.000 3.684 86 I HA 0.459 4.629 4.170 -0.001 0.000 0.304 86 I C 1.517 177.647 176.117 0.021 0.000 1.278 86 I CA 0.577 61.891 61.300 0.022 0.000 1.272 86 I CB 0.281 38.301 38.000 0.034 0.000 1.029 86 I HN 0.089 nan 8.210 nan 0.000 0.458 87 G N 0.409 109.214 108.800 0.010 0.000 2.176 87 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.232 87 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.232 87 G C 0.437 175.345 174.900 0.013 0.000 0.986 87 G CA -0.164 44.941 45.100 0.008 0.000 0.643 87 G HN 0.943 nan 8.290 nan 0.000 0.522 88 A N -0.028 122.802 122.820 0.016 0.000 2.371 88 A HA 0.846 5.166 4.320 -0.001 0.000 0.257 88 A C 1.264 178.852 177.584 0.007 0.000 1.089 88 A CA 0.915 52.973 52.037 0.035 0.000 0.794 88 A CB 1.050 20.075 19.000 0.040 0.000 1.029 88 A HN 1.754 nan 8.150 nan 0.000 0.488 89 A N 0.894 123.730 122.820 0.027 0.000 2.431 89 A HA 0.479 4.799 4.320 -0.001 0.000 0.239 89 A C -0.154 177.221 177.584 -0.349 0.000 1.230 89 A CA -0.132 51.806 52.037 -0.164 0.000 0.928 89 A CB 0.103 18.955 19.000 -0.248 0.000 1.006 89 A HN 0.768 nan 8.150 nan 0.000 0.520 90 W N -2.876 118.417 121.300 -0.012 0.000 3.029 90 W HA 0.611 5.271 4.660 -0.000 0.000 0.339 90 W C -0.818 175.686 176.519 -0.025 0.000 1.198 90 W CA -0.700 56.641 57.345 -0.006 0.000 1.148 90 W CB 1.743 31.222 29.460 0.032 0.000 1.451 90 W HN -0.024 nan 8.180 nan 0.000 0.564 91 V N 2.886 122.962 119.914 0.270 0.000 2.808 91 V HA 0.552 4.672 4.120 -0.001 0.000 0.308 91 V C -1.114 175.063 176.094 0.139 0.000 1.099 91 V CA -1.043 61.340 62.300 0.139 0.000 0.920 91 V CB 1.668 33.522 31.823 0.051 0.000 1.014 91 V HN 0.467 nan 8.190 nan 0.000 0.425 92 I N 7.067 127.688 120.570 0.085 0.000 2.342 92 I HA 0.435 4.605 4.170 -0.001 0.000 0.291 92 I C -0.443 175.707 176.117 0.055 0.000 1.010 92 I CA -0.005 61.338 61.300 0.072 0.000 1.308 92 I CB 1.047 39.084 38.000 0.062 0.000 1.400 92 I HN 0.405 nan 8.210 nan 0.000 0.488 93 L N 5.107 126.357 121.223 0.045 0.000 2.370 93 L HA 0.607 4.946 4.340 -0.001 0.000 0.266 93 L C 0.821 177.702 176.870 0.018 0.000 1.002 93 L CA -0.686 54.169 54.840 0.025 0.000 0.818 93 L CB 1.922 43.979 42.059 -0.003 0.000 1.325 93 L HN 0.823 nan 8.230 nan 0.000 0.418 94 G N 0.175 108.986 108.800 0.018 0.000 2.160 94 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.251 94 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.251 94 G C 0.233 175.139 174.900 0.010 0.000 1.008 94 G CA -0.018 45.081 45.100 -0.003 0.000 0.724 94 G HN 0.778 nan 8.290 nan 0.000 0.514 95 H N 1.037 120.088 119.070 -0.031 0.000 2.928 95 H HA 0.130 4.685 4.556 -0.001 0.000 0.338 95 H C -0.746 174.566 175.328 -0.027 0.000 1.047 95 H CA -0.459 55.573 56.048 -0.027 0.000 1.435 95 H CB 1.047 30.803 29.762 -0.010 0.000 1.428 95 H HN 0.075 nan 8.280 nan 0.000 0.590 96 P HA -0.181 nan 4.420 nan 0.000 0.217 96 P C 0.895 178.330 177.300 0.225 0.000 1.151 96 P CA 1.797 64.936 63.100 0.064 0.000 0.849 96 P CB 0.272 31.963 31.700 -0.016 0.000 0.787 97 E N -1.281 119.178 120.200 0.433 0.000 2.150 97 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 97 E C 2.105 178.865 176.600 0.267 0.000 0.985 97 E CA 0.665 57.221 56.400 0.261 0.000 0.814 97 E CB -0.198 29.613 29.700 0.184 0.000 0.752 97 E HN 0.096 nan 8.360 nan 0.000 0.466 98 R N 0.709 121.368 120.500 0.265 0.000 2.073 98 R HA 0.042 4.382 4.340 -0.001 0.000 0.229 98 R C 2.166 178.542 176.300 0.126 0.000 1.120 98 R CA 1.029 57.291 56.100 0.269 0.000 0.967 98 R CB -0.395 29.988 30.300 0.139 0.000 0.862 98 R HN 0.167 nan 8.270 nan 0.000 0.436 99 R N -0.564 119.916 120.500 -0.034 0.000 2.062 99 R HA -0.070 4.270 4.340 -0.001 0.000 0.231 99 R C 1.932 178.026 176.300 -0.342 0.000 1.136 99 R CA 1.644 57.584 56.100 -0.266 0.000 0.948 99 R CB -0.317 29.621 30.300 -0.603 0.000 0.845 99 R HN 0.459 nan 8.270 nan 0.000 0.430 100 H N -1.183 117.909 119.070 0.036 0.000 2.582 100 H HA 0.111 4.666 4.556 -0.001 0.000 0.269 100 H C 1.678 176.960 175.328 -0.075 0.000 0.962 100 H CA 0.323 56.366 56.048 -0.009 0.000 1.230 100 H CB 0.658 30.416 29.762 -0.006 0.000 1.445 100 H HN -0.067 nan 8.280 nan 0.000 0.528 101 V N -0.583 119.287 119.914 -0.073 0.000 2.795 101 V HA -0.038 4.082 4.120 -0.001 0.000 0.243 101 V C 0.558 176.306 176.094 -0.576 0.000 1.069 101 V CA 1.055 63.123 62.300 -0.386 0.000 1.089 101 V CB -0.007 31.452 31.823 -0.607 0.000 0.756 101 V HN 0.267 nan 8.190 nan 0.000 0.471 102 F N 0.845 120.806 119.950 0.018 0.000 2.647 102 F HA 0.523 5.049 4.527 -0.001 0.000 0.300 102 F C 1.792 177.595 175.800 0.004 0.000 1.106 102 F CA 0.145 58.151 58.000 0.009 0.000 1.313 102 F CB -0.251 38.751 39.000 0.004 0.000 1.007 102 F HN 0.213 nan 8.300 nan 0.000 0.536 103 G N 0.889 109.740 108.800 0.085 0.000 2.296 103 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.282 103 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.282 103 G C 0.158 175.086 174.900 0.047 0.000 1.014 103 G CA 0.075 45.206 45.100 0.051 0.000 0.812 103 G HN 0.465 nan 8.290 nan 0.000 0.508 104 E N 0.825 121.055 120.200 0.050 0.000 2.417 104 E HA 0.336 4.686 4.350 -0.001 0.000 0.261 104 E C 1.059 177.652 176.600 -0.011 0.000 1.000 104 E CA 0.502 56.920 56.400 0.029 0.000 0.919 104 E CB 0.647 30.369 29.700 0.036 0.000 0.955 104 E HN 0.544 nan 8.360 nan 0.000 0.455 105 S N 2.515 118.214 115.700 -0.001 0.000 2.669 105 S HA 0.093 4.562 4.470 -0.001 0.000 0.270 105 S C 0.673 175.261 174.600 -0.019 0.000 1.225 105 S CA -0.770 57.425 58.200 -0.009 0.000 0.991 105 S CB 1.308 64.511 63.200 0.005 0.000 0.987 105 S HN 0.414 nan 8.310 nan 0.000 0.552 106 D N 0.647 121.036 120.400 -0.018 0.000 2.144 106 D HA -0.130 4.509 4.640 -0.001 0.000 0.199 106 D C 1.772 178.058 176.300 -0.024 0.000 0.984 106 D CA 1.619 55.606 54.000 -0.022 0.000 0.834 106 D CB -0.262 40.531 40.800 -0.013 0.000 0.955 106 D HN 0.891 nan 8.370 nan 0.000 0.465 107 E N 0.438 120.628 120.200 -0.017 0.000 2.051 107 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 107 E C 2.226 178.802 176.600 -0.040 0.000 0.991 107 E CA 0.606 56.993 56.400 -0.023 0.000 0.799 107 E CB -0.135 29.557 29.700 -0.014 0.000 0.748 107 E HN 0.086 nan 8.360 nan 0.000 0.449 108 L N 1.079 122.280 121.223 -0.037 0.000 2.017 108 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 108 L C 2.245 179.073 176.870 -0.069 0.000 1.073 108 L CA 1.580 56.386 54.840 -0.056 0.000 0.745 108 L CB -0.430 41.615 42.059 -0.024 0.000 0.894 108 L HN 0.282 nan 8.230 nan 0.000 0.432 109 I N -0.361 120.180 120.570 -0.047 0.000 2.208 109 I HA -0.276 3.894 4.170 -0.001 0.000 0.245 109 I C 2.462 178.542 176.117 -0.063 0.000 1.097 109 I CA 1.507 62.778 61.300 -0.049 0.000 1.363 109 I CB -1.009 36.967 38.000 -0.041 0.000 1.051 109 I HN 0.454 nan 8.210 nan 0.000 0.413 110 G N -0.269 108.494 108.800 -0.061 0.000 2.446 110 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.217 110 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.217 110 G C 1.547 176.401 174.900 -0.077 0.000 1.168 110 G CA 0.567 45.628 45.100 -0.065 0.000 0.771 110 G HN 0.418 nan 8.290 nan 0.000 0.551 111 Q N 0.056 119.803 119.800 -0.089 0.000 2.119 111 Q HA -0.040 4.300 4.340 -0.001 0.000 0.201 111 Q C 2.614 178.546 176.000 -0.114 0.000 0.972 111 Q CA 1.183 56.919 55.803 -0.112 0.000 0.847 111 Q CB -0.111 28.536 28.738 -0.153 0.000 0.903 111 Q HN 0.440 nan 8.270 nan 0.000 0.433 112 K N 0.076 120.403 120.400 -0.121 0.000 2.057 112 K HA -0.113 4.206 4.320 -0.001 0.000 0.207 112 K C 2.128 178.691 176.600 -0.063 0.000 1.049 112 K CA 1.310 57.539 56.287 -0.097 0.000 0.931 112 K CB -0.129 32.318 32.500 -0.089 0.000 0.714 112 K HN 0.018 nan 8.250 nan 0.000 0.440 113 V N 1.653 121.521 119.914 -0.077 0.000 2.287 113 V HA -0.293 3.827 4.120 -0.001 0.000 0.248 113 V C 2.420 178.451 176.094 -0.104 0.000 1.053 113 V CA 2.153 64.395 62.300 -0.096 0.000 1.027 113 V CB -0.795 30.958 31.823 -0.117 0.000 0.646 113 V HN 0.380 nan 8.190 nan 0.000 0.447 114 A N -1.326 121.442 122.820 -0.087 0.000 1.940 114 A HA -0.295 4.024 4.320 -0.001 0.000 0.219 114 A C 2.247 179.813 177.584 -0.030 0.000 1.176 114 A CA 2.150 54.143 52.037 -0.073 0.000 0.631 114 A CB -0.852 18.112 19.000 -0.060 0.000 0.814 114 A HN 0.752 nan 8.150 nan 0.000 0.446 115 H N -0.784 118.212 119.070 -0.124 0.000 2.343 115 H HA 0.065 4.621 4.556 -0.001 0.000 0.303 115 H C 2.371 177.637 175.328 -0.104 0.000 1.068 115 H CA 1.055 57.033 56.048 -0.116 0.000 1.359 115 H CB 0.021 29.699 29.762 -0.139 0.000 1.402 115 H HN 0.441 nan 8.280 nan 0.000 0.515 116 A N 1.376 124.067 122.820 -0.215 0.000 1.908 116 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 116 A C 2.633 180.079 177.584 -0.231 0.000 1.181 116 A CA 1.258 53.147 52.037 -0.246 0.000 0.627 116 A CB -0.820 18.098 19.000 -0.137 0.000 0.818 116 A HN 0.412 nan 8.150 nan 0.000 0.445 117 L N -0.992 120.119 121.223 -0.186 0.000 2.027 117 L HA -0.164 4.175 4.340 -0.001 0.000 0.206 117 L C 3.112 179.887 176.870 -0.159 0.000 1.074 117 L CA 1.042 55.778 54.840 -0.174 0.000 0.745 117 L CB -0.587 41.371 42.059 -0.168 0.000 0.898 117 L HN 0.428 nan 8.230 nan 0.000 0.433 118 A N -0.572 122.164 122.820 -0.142 0.000 1.978 118 A HA -0.187 4.133 4.320 -0.001 0.000 0.220 118 A C 2.028 179.530 177.584 -0.137 0.000 1.170 118 A CA 1.448 53.421 52.037 -0.107 0.000 0.636 118 A CB -0.312 18.661 19.000 -0.045 0.000 0.810 118 A HN 0.363 nan 8.150 nan 0.000 0.448 119 E N -1.331 118.736 120.200 -0.221 0.000 2.502 119 E HA 0.171 4.520 4.350 -0.001 0.000 0.194 119 E C 1.138 177.633 176.600 -0.175 0.000 1.062 119 E CA 0.659 56.926 56.400 -0.221 0.000 0.867 119 E CB -0.127 29.369 29.700 -0.339 0.000 0.888 119 E HN 0.811 nan 8.360 nan 0.000 0.510 120 G N 1.076 109.774 108.800 -0.170 0.000 2.131 120 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.223 120 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.223 120 G C 0.183 174.958 174.900 -0.209 0.000 0.990 120 G CA 0.123 45.124 45.100 -0.165 0.000 0.671 120 G HN 0.182 nan 8.290 nan 0.000 0.521 121 L N 0.070 121.156 121.223 -0.228 0.000 2.358 121 L HA 0.788 5.127 4.340 -0.001 0.000 0.268 121 L C 1.201 177.855 176.870 -0.360 0.000 1.032 121 L CA -0.665 54.006 54.840 -0.282 0.000 0.805 121 L CB 1.536 43.474 42.059 -0.202 0.000 1.253 121 L HN 0.173 nan 8.230 nan 0.000 0.452 122 G N 0.173 108.602 108.800 -0.618 0.000 2.451 122 G HA2 0.555 4.514 3.960 -0.001 0.000 0.303 122 G HA3 0.555 4.514 3.960 -0.001 0.000 0.303 122 G C -1.031 173.811 174.900 -0.097 0.000 1.166 122 G CA -0.316 44.359 45.100 -0.708 0.000 0.884 122 G HN 0.271 nan 8.290 nan 0.000 0.514 123 V N 1.867 121.849 119.914 0.114 0.000 2.540 123 V HA 0.364 4.484 4.120 -0.001 0.000 0.302 123 V C -0.127 176.115 176.094 0.246 0.000 1.035 123 V CA -0.584 61.824 62.300 0.180 0.000 0.873 123 V CB 1.734 33.561 31.823 0.006 0.000 0.992 123 V HN 0.604 nan 8.190 nan 0.000 0.428 124 I N 4.338 125.024 120.570 0.193 0.000 2.306 124 I HA 0.572 4.742 4.170 -0.001 0.000 0.288 124 I C 0.456 176.585 176.117 0.020 0.000 1.036 124 I CA -0.262 61.059 61.300 0.036 0.000 1.221 124 I CB 1.270 39.276 38.000 0.010 0.000 1.385 124 I HN 0.679 nan 8.210 nan 0.000 0.472 125 A N 6.517 129.331 122.820 -0.010 0.000 2.249 125 A HA 0.570 4.889 4.320 -0.001 0.000 0.314 125 A C -0.307 177.254 177.584 -0.038 0.000 1.290 125 A CA -0.405 51.619 52.037 -0.022 0.000 0.893 125 A CB 0.393 19.373 19.000 -0.033 0.000 1.165 125 A HN 0.784 nan 8.150 nan 0.000 0.530 126 C N 2.938 122.207 119.300 -0.052 0.000 2.365 126 C HA 0.761 5.221 4.460 -0.001 0.000 0.351 126 C C 0.377 175.321 174.990 -0.077 0.000 1.240 126 C CA -0.501 58.461 59.018 -0.093 0.000 2.062 126 C CB -0.599 27.037 27.740 -0.174 0.000 2.387 126 C HN 0.785 nan 8.230 nan 0.000 0.537 127 I N 0.196 120.730 120.570 -0.060 0.000 2.969 127 I HA 1.031 5.201 4.170 -0.001 0.000 0.307 127 I C -0.177 175.948 176.117 0.013 0.000 1.149 127 I CA -0.450 60.845 61.300 -0.008 0.000 1.008 127 I CB 2.337 40.348 38.000 0.019 0.000 1.232 127 I HN 0.884 nan 8.210 nan 0.000 0.435 128 G N 2.621 111.453 108.800 0.054 0.000 2.386 128 G HA2 0.390 4.350 3.960 -0.001 0.000 0.302 128 G HA3 0.390 4.350 3.960 -0.001 0.000 0.302 128 G C -1.825 173.121 174.900 0.078 0.000 1.629 128 G CA -0.712 44.401 45.100 0.022 0.000 0.917 128 G HN 0.947 nan 8.290 nan 0.000 0.676 129 E N 1.298 121.580 120.200 0.136 0.000 2.250 129 E HA 0.550 4.899 4.350 -0.001 0.000 0.265 129 E C -0.438 176.250 176.600 0.147 0.000 1.033 129 E CA -0.505 55.989 56.400 0.156 0.000 0.888 129 E CB 1.641 31.465 29.700 0.207 0.000 1.151 129 E HN 0.470 nan 8.360 nan 0.000 0.412 130 K N 0.712 121.182 120.400 0.116 0.000 2.090 130 K HA 0.168 4.487 4.320 -0.001 0.000 0.249 130 K C 1.063 177.791 176.600 0.213 0.000 0.995 130 K CA -0.766 55.575 56.287 0.090 0.000 0.914 130 K CB 1.078 33.537 32.500 -0.070 0.000 1.057 130 K HN 0.286 nan 8.250 nan 0.000 0.462 131 L N 2.644 123.997 121.223 0.216 0.000 2.013 131 L HA -0.268 4.072 4.340 -0.001 0.000 0.212 131 L C 1.932 178.803 176.870 0.001 0.000 1.073 131 L CA 2.123 57.015 54.840 0.087 0.000 0.753 131 L CB -0.658 41.432 42.059 0.050 0.000 0.890 131 L HN 0.856 nan 8.230 nan 0.000 0.432 132 D N -1.334 119.070 120.400 0.008 0.000 2.144 132 D HA -0.256 4.383 4.640 -0.001 0.000 0.199 132 D C 1.570 177.870 176.300 0.001 0.000 0.984 132 D CA 1.683 55.678 54.000 -0.009 0.000 0.834 132 D CB -0.399 40.395 40.800 -0.010 0.000 0.955 132 D HN 0.625 nan 8.370 nan 0.000 0.465 133 E N 0.697 120.914 120.200 0.027 0.000 2.107 133 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 133 E C 2.380 179.000 176.600 0.032 0.000 0.982 133 E CA 0.437 56.857 56.400 0.033 0.000 0.809 133 E CB -0.101 29.633 29.700 0.055 0.000 0.756 133 E HN 0.239 nan 8.360 nan 0.000 0.459 134 R N 1.673 122.204 120.500 0.051 0.000 2.082 134 R HA -0.183 4.157 4.340 -0.001 0.000 0.234 134 R C 2.066 178.339 176.300 -0.045 0.000 1.136 134 R CA 1.869 57.981 56.100 0.019 0.000 0.935 134 R CB -0.056 30.220 30.300 -0.040 0.000 0.842 134 R HN 0.125 nan 8.270 nan 0.000 0.430 135 E N -0.090 120.063 120.200 -0.079 0.000 2.171 135 E HA -0.209 4.141 4.350 -0.001 0.000 0.197 135 E C 1.747 178.321 176.600 -0.043 0.000 0.997 135 E CA 1.166 57.521 56.400 -0.075 0.000 0.810 135 E CB -0.162 29.491 29.700 -0.078 0.000 0.738 135 E HN 0.534 nan 8.360 nan 0.000 0.467 136 A N 0.541 123.346 122.820 -0.026 0.000 2.206 136 A HA 0.184 4.504 4.320 -0.001 0.000 0.211 136 A C 1.813 179.388 177.584 -0.015 0.000 1.158 136 A CA 0.868 52.895 52.037 -0.016 0.000 0.761 136 A CB -0.401 18.595 19.000 -0.008 0.000 0.801 136 A HN 0.349 nan 8.150 nan 0.000 0.473 137 G N -0.192 108.598 108.800 -0.017 0.000 2.147 137 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.244 137 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.244 137 G C 0.538 175.427 174.900 -0.017 0.000 1.005 137 G CA 0.478 45.569 45.100 -0.016 0.000 0.713 137 G HN 1.343 nan 8.290 nan 0.000 0.515 138 I N -2.933 117.629 120.570 -0.013 0.000 3.889 138 I HA 0.322 4.492 4.170 -0.001 0.000 0.332 138 I C 1.722 177.816 176.117 -0.038 0.000 1.493 138 I CA 0.400 61.685 61.300 -0.025 0.000 1.158 138 I CB -0.199 37.794 38.000 -0.012 0.000 1.117 138 I HN -0.086 nan 8.210 nan 0.000 0.411 139 T N 1.035 115.578 114.554 -0.019 0.000 2.685 139 T HA -0.278 4.072 4.350 -0.001 0.000 0.268 139 T C 1.638 176.251 174.700 -0.145 0.000 1.034 139 T CA 2.478 64.574 62.100 -0.006 0.000 1.149 139 T CB -0.203 68.692 68.868 0.045 0.000 0.860 139 T HN 0.639 nan 8.240 nan 0.000 0.449 140 E N 0.612 120.652 120.200 -0.266 0.000 2.072 140 E HA -0.195 4.155 4.350 -0.001 0.000 0.191 140 E C 2.379 178.548 176.600 -0.717 0.000 0.985 140 E CA 0.942 56.961 56.400 -0.634 0.000 0.801 140 E CB -0.045 29.304 29.700 -0.584 0.000 0.750 140 E HN 0.168 nan 8.360 nan 0.000 0.452 141 K N 0.923 121.135 120.400 -0.314 0.000 2.057 141 K HA -0.117 4.202 4.320 -0.001 0.000 0.207 141 K C 1.992 178.547 176.600 -0.076 0.000 1.049 141 K CA 1.402 57.614 56.287 -0.124 0.000 0.931 141 K CB -0.525 31.951 32.500 -0.041 0.000 0.714 141 K HN 0.132 nan 8.250 nan 0.000 0.440 142 V N 1.896 121.761 119.914 -0.081 0.000 2.270 142 V HA -0.214 3.905 4.120 -0.001 0.000 0.245 142 V C 2.623 178.697 176.094 -0.033 0.000 1.043 142 V CA 1.820 64.104 62.300 -0.026 0.000 1.014 142 V CB -0.661 31.168 31.823 0.010 0.000 0.645 142 V HN 0.340 nan 8.190 nan 0.000 0.447 143 V N -3.041 116.823 119.914 -0.083 0.000 2.548 143 V HA -0.125 3.995 4.120 -0.001 0.000 0.249 143 V C 2.353 178.435 176.094 -0.020 0.000 1.055 143 V CA 1.545 63.816 62.300 -0.047 0.000 1.065 143 V CB -1.059 30.739 31.823 -0.042 0.000 0.681 143 V HN 0.320 nan 8.190 nan 0.000 0.462 144 F N 1.501 121.307 119.950 -0.239 0.000 2.171 144 F HA 0.028 4.554 4.527 -0.000 0.000 0.300 144 F C 2.609 178.187 175.800 -0.370 0.000 1.090 144 F CA 1.468 59.195 58.000 -0.455 0.000 1.293 144 F CB -0.928 37.952 39.000 -0.199 0.000 1.013 144 F HN 0.369 nan 8.300 nan 0.000 0.486 145 E N 0.150 120.366 120.200 0.026 0.000 2.047 145 E HA -0.212 4.138 4.350 -0.001 0.000 0.191 145 E C 2.050 178.623 176.600 -0.046 0.000 0.987 145 E CA 1.223 57.626 56.400 0.006 0.000 0.799 145 E CB -0.034 29.685 29.700 0.032 0.000 0.752 145 E HN 0.474 nan 8.360 nan 0.000 0.449 146 Q N -0.282 119.486 119.800 -0.053 0.000 2.079 146 Q HA -0.108 4.231 4.340 -0.001 0.000 0.200 146 Q C 2.262 178.195 176.000 -0.111 0.000 0.974 146 Q CA 1.797 57.566 55.803 -0.058 0.000 0.840 146 Q CB -0.062 28.656 28.738 -0.034 0.000 0.898 146 Q HN 0.258 nan 8.270 nan 0.000 0.430 147 T N 1.512 115.942 114.554 -0.206 0.000 2.684 147 T HA -0.216 4.133 4.350 -0.001 0.000 0.267 147 T C 1.753 176.247 174.700 -0.344 0.000 1.036 147 T CA 1.788 63.684 62.100 -0.340 0.000 1.148 147 T CB -0.206 68.272 68.868 -0.650 0.000 0.863 147 T HN 0.281 nan 8.240 nan 0.000 0.436 148 K N 1.527 121.701 120.400 -0.378 0.000 2.063 148 K HA -0.034 4.286 4.320 -0.001 0.000 0.208 148 K C 2.329 178.936 176.600 0.012 0.000 1.048 148 K CA 1.474 57.710 56.287 -0.085 0.000 0.928 148 K CB -0.473 32.059 32.500 0.053 0.000 0.713 148 K HN 0.252 nan 8.250 nan 0.000 0.442 149 A N 0.757 123.561 122.820 -0.027 0.000 1.933 149 A HA -0.085 4.234 4.320 -0.001 0.000 0.218 149 A C 2.117 179.686 177.584 -0.024 0.000 1.175 149 A CA 1.602 53.631 52.037 -0.013 0.000 0.628 149 A CB -0.532 18.456 19.000 -0.020 0.000 0.814 149 A HN 0.393 nan 8.150 nan 0.000 0.444 150 I N -0.560 119.985 120.570 -0.041 0.000 2.235 150 I HA -0.175 3.995 4.170 -0.001 0.000 0.241 150 I C 2.969 179.052 176.117 -0.057 0.000 1.085 150 I CA 0.916 62.178 61.300 -0.063 0.000 1.378 150 I CB -0.371 37.588 38.000 -0.068 0.000 1.076 150 I HN 0.309 nan 8.210 nan 0.000 0.415 151 A N 0.406 123.265 122.820 0.066 0.000 1.948 151 A HA -0.278 4.041 4.320 -0.001 0.000 0.220 151 A C 1.908 179.582 177.584 0.151 0.000 1.177 151 A CA 2.189 54.371 52.037 0.242 0.000 0.636 151 A CB -0.707 18.657 19.000 0.607 0.000 0.815 151 A HN 0.363 nan 8.150 nan 0.000 0.449 152 D N -0.044 120.426 120.400 0.117 0.000 2.311 152 D HA -0.081 4.559 4.640 -0.001 0.000 0.212 152 D C 0.838 177.148 176.300 0.016 0.000 0.972 152 D CA 0.825 54.873 54.000 0.080 0.000 0.887 152 D CB -0.200 40.639 40.800 0.065 0.000 0.915 152 D HN 0.524 nan 8.370 nan 0.000 0.497 153 N N -0.201 118.477 118.700 -0.037 0.000 2.234 153 N HA 0.058 4.797 4.740 -0.001 0.000 0.227 153 N C -0.688 174.728 175.510 -0.157 0.000 1.151 153 N CA 0.010 53.011 53.050 -0.081 0.000 0.865 153 N CB 2.178 40.613 38.487 -0.086 0.000 1.066 153 N HN -0.066 nan 8.380 nan 0.000 0.515 154 V N 1.072 120.856 119.914 -0.217 0.000 2.417 154 V HA 0.241 4.361 4.120 -0.001 0.000 0.291 154 V C 1.032 176.973 176.094 -0.255 0.000 1.024 154 V CA -0.469 61.584 62.300 -0.410 0.000 0.861 154 V CB 2.730 33.948 31.823 -1.009 0.000 0.985 154 V HN 0.017 nan 8.190 nan 0.000 0.436 155 K N 1.811 122.093 120.400 -0.198 0.000 2.306 155 K HA 0.146 4.465 4.320 -0.001 0.000 0.200 155 K C 0.016 176.591 176.600 -0.041 0.000 1.083 155 K CA 0.253 56.499 56.287 -0.070 0.000 0.959 155 K CB 0.484 32.956 32.500 -0.047 0.000 0.994 155 K HN 0.756 nan 8.250 nan 0.000 0.492 156 D N -0.751 119.588 120.400 -0.103 0.000 2.453 156 D HA 0.107 4.747 4.640 -0.001 0.000 0.238 156 D C -0.305 175.968 176.300 -0.045 0.000 1.088 156 D CA -0.512 53.474 54.000 -0.023 0.000 0.854 156 D CB 0.434 41.215 40.800 -0.032 0.000 1.076 156 D HN 0.051 nan 8.370 nan 0.000 0.533 157 W N 2.264 123.564 121.300 -0.000 0.000 2.937 157 W HA -0.009 4.650 4.660 -0.001 0.000 0.245 157 W C 2.417 178.939 176.519 0.005 0.000 1.306 157 W CA 0.445 57.794 57.345 0.007 0.000 1.470 157 W CB 0.139 29.610 29.460 0.018 0.000 1.132 157 W HN 0.508 nan 8.180 nan 0.000 0.675 158 S N 0.393 116.202 115.700 0.182 0.000 2.447 158 S HA -0.136 4.334 4.470 -0.001 0.000 0.233 158 S C 1.461 176.108 174.600 0.079 0.000 1.006 158 S CA 0.962 59.233 58.200 0.118 0.000 0.957 158 S CB -0.171 63.075 63.200 0.077 0.000 0.773 158 S HN 0.294 nan 8.310 nan 0.000 0.507 159 K N 0.679 121.090 120.400 0.018 0.000 2.399 159 K HA 0.339 4.659 4.320 -0.001 0.000 0.204 159 K C -0.850 175.755 176.600 0.007 0.000 1.023 159 K CA -0.113 56.137 56.287 -0.063 0.000 1.127 159 K CB 1.064 33.455 32.500 -0.182 0.000 0.856 159 K HN 0.227 nan 8.250 nan 0.000 0.514 160 V N 1.712 121.675 119.914 0.082 0.000 2.513 160 V HA 0.287 4.406 4.120 -0.001 0.000 0.299 160 V C -0.292 175.877 176.094 0.125 0.000 1.035 160 V CA -0.869 61.491 62.300 0.099 0.000 0.889 160 V CB 2.007 33.812 31.823 -0.030 0.000 0.988 160 V HN -0.199 nan 8.190 nan 0.000 0.440 161 V N 6.121 126.049 119.914 0.023 0.000 2.444 161 V HA 0.454 4.573 4.120 -0.001 0.000 0.294 161 V C -0.245 175.793 176.094 -0.094 0.000 1.022 161 V CA -0.516 61.673 62.300 -0.186 0.000 0.850 161 V CB 1.709 33.128 31.823 -0.674 0.000 0.992 161 V HN 0.625 nan 8.190 nan 0.000 0.426 162 L N 4.306 125.503 121.223 -0.044 0.000 2.276 162 L HA 0.737 5.077 4.340 -0.001 0.000 0.286 162 L C 0.458 177.285 176.870 -0.071 0.000 1.061 162 L CA -0.290 54.540 54.840 -0.017 0.000 0.807 162 L CB 1.515 43.588 42.059 0.024 0.000 1.177 162 L HN 0.763 nan 8.230 nan 0.000 0.429 163 A N 4.011 126.793 122.820 -0.063 0.000 2.267 163 A HA 0.343 4.663 4.320 -0.001 0.000 0.315 163 A C -1.177 176.380 177.584 -0.046 0.000 1.297 163 A CA -0.380 51.617 52.037 -0.066 0.000 0.865 163 A CB 0.362 19.311 19.000 -0.085 0.000 1.165 163 A HN 0.585 nan 8.150 nan 0.000 0.513 164 Y N 2.432 122.641 120.300 -0.151 0.000 2.477 164 Y HA 0.463 5.013 4.550 0.000 0.000 0.349 164 Y C -0.680 175.118 175.900 -0.170 0.000 0.977 164 Y CA -0.742 57.283 58.100 -0.124 0.000 1.214 164 Y CB 0.894 39.299 38.460 -0.092 0.000 1.124 164 Y HN 0.576 nan 8.280 nan 0.000 0.521 165 D N 9.119 129.125 120.400 -0.656 0.000 2.634 165 D HA 0.244 4.884 4.640 -0.001 0.000 0.318 165 D C -2.742 173.084 176.300 -0.791 0.000 1.226 165 D CA -1.917 51.650 54.000 -0.722 0.000 0.899 165 D CB 0.650 41.154 40.800 -0.494 0.000 1.025 165 D HN 0.356 nan 8.370 nan 0.000 0.501 166 P HA -0.085 nan 4.420 nan 0.000 0.261 166 P C 1.345 178.210 177.300 -0.725 0.000 1.173 166 P CA -0.105 62.445 63.100 -0.917 0.000 0.760 166 P CB 1.354 32.286 31.700 -1.279 0.000 0.783 167 V N 4.058 123.749 119.914 -0.372 0.000 2.469 167 V HA -0.203 3.917 4.120 -0.001 0.000 0.251 167 V C 2.319 178.318 176.094 -0.158 0.000 1.064 167 V CA 1.864 64.042 62.300 -0.204 0.000 1.066 167 V CB -1.537 30.238 31.823 -0.079 0.000 0.667 167 V HN 0.706 nan 8.190 nan 0.000 0.461 168 W N 0.902 122.176 121.300 -0.043 0.000 2.468 168 W HA 0.071 4.730 4.660 -0.002 0.000 0.262 168 W C 1.891 178.408 176.519 -0.003 0.000 1.241 168 W CA 0.901 58.234 57.345 -0.019 0.000 1.232 168 W CB -0.773 28.684 29.460 -0.004 0.000 1.124 168 W HN 0.321 nan 8.180 nan 0.000 0.597 169 A N 0.922 123.540 122.820 -0.336 0.000 2.169 169 A HA 0.231 4.551 4.320 -0.001 0.000 0.210 169 A C 0.964 178.453 177.584 -0.158 0.000 1.168 169 A CA -0.191 51.693 52.037 -0.254 0.000 0.813 169 A CB -0.485 18.159 19.000 -0.594 0.000 0.861 169 A HN 0.168 nan 8.150 nan 0.000 0.481 170 I N 0.720 121.187 120.570 -0.171 0.000 2.436 170 I HA 0.288 4.457 4.170 -0.001 0.000 0.289 170 I C 1.593 177.701 176.117 -0.016 0.000 1.083 170 I CA 0.737 61.980 61.300 -0.094 0.000 1.372 170 I CB 0.310 38.263 38.000 -0.077 0.000 1.408 170 I HN 0.405 nan 8.210 nan 0.000 0.516 171 G N 4.327 113.125 108.800 -0.004 0.000 2.216 171 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.269 171 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.269 171 G C 1.009 175.925 174.900 0.026 0.000 0.981 171 G CA 1.143 46.252 45.100 0.015 0.000 0.658 171 G HN 0.743 nan 8.290 nan 0.000 0.539 172 T N -3.352 111.224 114.554 0.037 0.000 3.043 172 T HA 0.401 4.751 4.350 -0.001 0.000 0.263 172 T C 2.474 177.211 174.700 0.061 0.000 1.094 172 T CA 1.768 63.903 62.100 0.057 0.000 1.127 172 T CB 0.193 69.115 68.868 0.090 0.000 0.905 172 T HN 2.119 nan 8.240 nan 0.000 0.490 173 G N 1.279 110.117 108.800 0.062 0.000 2.232 173 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.226 173 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.226 173 G C 0.262 175.218 174.900 0.093 0.000 0.996 173 G CA 0.086 45.223 45.100 0.063 0.000 0.626 173 G HN 0.766 nan 8.290 nan 0.000 0.509 174 K N 3.122 123.601 120.400 0.131 0.000 2.155 174 K HA 0.495 4.815 4.320 -0.001 0.000 0.240 174 K C 0.664 177.432 176.600 0.281 0.000 1.193 174 K CA 0.223 56.636 56.287 0.210 0.000 1.104 174 K CB -0.880 31.773 32.500 0.254 0.000 1.558 174 K HN 0.216 nan 8.250 nan 0.000 0.313 175 T N 1.991 116.671 114.554 0.209 0.000 2.940 175 T HA 0.248 4.598 4.350 -0.001 0.000 0.309 175 T C 0.411 175.289 174.700 0.297 0.000 1.056 175 T CA 0.022 62.251 62.100 0.215 0.000 1.137 175 T CB 0.898 69.849 68.868 0.138 0.000 0.976 175 T HN 0.607 nan 8.240 nan 0.000 0.547 176 A N 2.897 125.878 122.820 0.269 0.000 2.386 176 A HA 0.512 4.832 4.320 -0.001 0.000 0.246 176 A C 1.058 178.711 177.584 0.115 0.000 1.089 176 A CA -0.567 51.672 52.037 0.336 0.000 0.790 176 A CB -0.122 19.017 19.000 0.230 0.000 1.042 176 A HN 0.938 nan 8.150 nan 0.000 0.497 177 T N -1.314 113.318 114.554 0.130 0.000 2.899 177 T HA 0.437 4.786 4.350 -0.001 0.000 0.284 177 T C -2.003 172.680 174.700 -0.027 0.000 1.004 177 T CA -1.365 60.759 62.100 0.039 0.000 1.043 177 T CB 0.912 69.810 68.868 0.049 0.000 1.013 177 T HN 0.309 nan 8.240 nan 0.000 0.518 178 P HA -0.142 nan 4.420 nan 0.000 0.216 178 P C 1.390 178.653 177.300 -0.062 0.000 1.153 178 P CA 1.215 64.274 63.100 -0.068 0.000 0.858 178 P CB 0.011 31.689 31.700 -0.037 0.000 0.789 179 Q N -0.491 119.293 119.800 -0.028 0.000 2.230 179 Q HA -0.143 4.197 4.340 -0.001 0.000 0.202 179 Q C 2.221 178.229 176.000 0.013 0.000 0.963 179 Q CA 1.241 57.034 55.803 -0.017 0.000 0.866 179 Q CB -1.032 27.701 28.738 -0.009 0.000 0.931 179 Q HN 0.525 nan 8.270 nan 0.000 0.452 180 Q N -0.460 119.369 119.800 0.049 0.000 2.187 180 Q HA 0.112 4.451 4.340 -0.001 0.000 0.199 180 Q C 1.894 177.981 176.000 0.145 0.000 0.957 180 Q CA 1.091 56.966 55.803 0.120 0.000 0.857 180 Q CB -0.268 28.585 28.738 0.193 0.000 0.929 180 Q HN 0.258 nan 8.270 nan 0.000 0.453 181 A N 1.605 124.467 122.820 0.070 0.000 1.855 181 A HA -0.269 4.051 4.320 -0.001 0.000 0.215 181 A C 2.204 179.753 177.584 -0.057 0.000 1.191 181 A CA 1.736 53.802 52.037 0.047 0.000 0.613 181 A CB -0.752 18.073 19.000 -0.292 0.000 0.829 181 A HN 0.406 nan 8.150 nan 0.000 0.442 182 Q N 0.197 119.924 119.800 -0.122 0.000 2.133 182 Q HA -0.253 4.086 4.340 -0.001 0.000 0.208 182 Q C 1.935 177.949 176.000 0.023 0.000 0.991 182 Q CA 2.581 58.334 55.803 -0.083 0.000 0.867 182 Q CB -0.446 28.247 28.738 -0.075 0.000 0.911 182 Q HN 0.768 nan 8.270 nan 0.000 0.417 183 E N -1.220 118.997 120.200 0.029 0.000 2.077 183 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 183 E C 1.821 178.449 176.600 0.046 0.000 0.989 183 E CA 1.442 57.868 56.400 0.042 0.000 0.800 183 E CB 0.058 29.779 29.700 0.036 0.000 0.746 183 E HN 0.320 nan 8.360 nan 0.000 0.452 184 V N 1.127 121.050 119.914 0.016 0.000 2.358 184 V HA -0.229 3.891 4.120 -0.001 0.000 0.246 184 V C 2.168 178.259 176.094 -0.004 0.000 1.047 184 V CA 1.915 64.144 62.300 -0.118 0.000 1.035 184 V CB -0.713 30.775 31.823 -0.559 0.000 0.658 184 V HN 0.416 nan 8.190 nan 0.000 0.452 185 H N -0.257 118.765 119.070 -0.080 0.000 2.352 185 H HA -0.216 4.339 4.556 -0.001 0.000 0.299 185 H C 2.435 177.786 175.328 0.038 0.000 1.097 185 H CA 1.865 57.916 56.048 0.004 0.000 1.311 185 H CB 0.191 29.984 29.762 0.052 0.000 1.377 185 H HN 0.515 nan 8.280 nan 0.000 0.504 186 E N 1.257 121.566 120.200 0.181 0.000 2.106 186 E HA -0.153 4.197 4.350 -0.001 0.000 0.192 186 E C 2.022 178.702 176.600 0.134 0.000 0.984 186 E CA 0.829 57.307 56.400 0.130 0.000 0.806 186 E CB 0.204 29.965 29.700 0.102 0.000 0.750 186 E HN 0.338 nan 8.360 nan 0.000 0.458 187 K N 0.191 120.685 120.400 0.156 0.000 2.026 187 K HA -0.102 4.218 4.320 -0.001 0.000 0.208 187 K C 2.199 178.988 176.600 0.315 0.000 1.048 187 K CA 1.043 57.488 56.287 0.262 0.000 0.929 187 K CB -0.077 32.600 32.500 0.297 0.000 0.713 187 K HN 0.123 nan 8.250 nan 0.000 0.439 188 L N 0.365 121.726 121.223 0.230 0.000 2.046 188 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 188 L C 2.666 179.615 176.870 0.132 0.000 1.077 188 L CA 1.240 56.179 54.840 0.165 0.000 0.747 188 L CB -0.293 41.776 42.059 0.016 0.000 0.896 188 L HN 0.184 nan 8.230 nan 0.000 0.432 189 R N -0.105 120.448 120.500 0.089 0.000 2.096 189 R HA -0.142 4.198 4.340 -0.001 0.000 0.235 189 R C 2.189 178.515 176.300 0.043 0.000 1.127 189 R CA 1.386 57.515 56.100 0.049 0.000 0.968 189 R CB -0.380 29.949 30.300 0.049 0.000 0.861 189 R HN 0.425 nan 8.270 nan 0.000 0.440 190 G N -0.681 108.162 108.800 0.070 0.000 2.448 190 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.218 190 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.218 190 G C 1.098 175.997 174.900 -0.003 0.000 1.135 190 G CA 0.254 45.371 45.100 0.029 0.000 0.784 190 G HN 0.498 nan 8.290 nan 0.000 0.543 191 W N 1.122 122.330 121.300 -0.153 0.000 2.353 191 W HA -0.036 4.624 4.660 0.000 0.000 0.319 191 W C 2.343 178.809 176.519 -0.088 0.000 1.207 191 W CA 1.274 58.474 57.345 -0.242 0.000 1.291 191 W CB -0.276 28.829 29.460 -0.592 0.000 1.159 191 W HN 0.093 nan 8.180 nan 0.000 0.478 192 L N 0.825 122.187 121.223 0.233 0.000 2.043 192 L HA -0.298 4.042 4.340 -0.001 0.000 0.212 192 L C 2.644 179.394 176.870 -0.200 0.000 1.075 192 L CA 2.040 56.875 54.840 -0.010 0.000 0.752 192 L CB -0.999 40.984 42.059 -0.127 0.000 0.891 192 L HN 0.073 nan 8.230 nan 0.000 0.432 193 K N -0.093 120.211 120.400 -0.160 0.000 2.057 193 K HA -0.186 4.134 4.320 -0.001 0.000 0.206 193 K C 2.116 178.569 176.600 -0.245 0.000 1.050 193 K CA 1.959 58.141 56.287 -0.174 0.000 0.935 193 K CB -0.054 32.376 32.500 -0.117 0.000 0.715 193 K HN 0.409 nan 8.250 nan 0.000 0.439 194 T N -2.517 111.839 114.554 -0.330 0.000 3.014 194 T HA -0.036 4.314 4.350 -0.001 0.000 0.263 194 T C 1.346 175.600 174.700 -0.744 0.000 1.078 194 T CA 0.975 62.779 62.100 -0.494 0.000 1.135 194 T CB -0.264 68.270 68.868 -0.556 0.000 0.895 194 T HN 0.375 nan 8.240 nan 0.000 0.480 195 H N -0.579 118.100 119.070 -0.650 0.000 2.582 195 H HA 0.478 5.033 4.556 -0.000 0.000 0.269 195 H C 1.710 176.793 175.328 -0.408 0.000 0.962 195 H CA 0.563 56.184 56.048 -0.712 0.000 1.230 195 H CB 0.645 29.488 29.762 -1.532 0.000 1.445 195 H HN 0.243 nan 8.280 nan 0.000 0.528 196 V N -1.229 118.540 119.914 -0.241 0.000 3.671 196 V HA 0.269 4.389 4.120 -0.001 0.000 0.202 196 V C 0.193 176.198 176.094 -0.148 0.000 1.188 196 V CA 0.641 62.860 62.300 -0.136 0.000 1.325 196 V CB 0.771 32.483 31.823 -0.184 0.000 1.470 196 V HN 0.396 nan 8.190 nan 0.000 0.520 197 S N -1.332 114.257 115.700 -0.186 0.000 2.622 197 S HA 0.208 4.677 4.470 -0.001 0.000 0.275 197 S C -0.194 174.316 174.600 -0.151 0.000 1.112 197 S CA 0.111 58.224 58.200 -0.146 0.000 0.837 197 S CB 1.163 64.303 63.200 -0.100 0.000 1.082 197 S HN 0.320 nan 8.310 nan 0.000 0.456 198 D N 1.388 121.719 120.400 -0.115 0.000 2.144 198 D HA 0.007 4.647 4.640 -0.001 0.000 0.199 198 D C 2.119 178.368 176.300 -0.085 0.000 0.984 198 D CA 2.154 56.098 54.000 -0.095 0.000 0.834 198 D CB -0.236 40.520 40.800 -0.073 0.000 0.955 198 D HN 0.773 nan 8.370 nan 0.000 0.465 199 A N -0.295 122.480 122.820 -0.075 0.000 1.902 199 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 199 A C 2.426 179.962 177.584 -0.080 0.000 1.181 199 A CA 1.370 53.372 52.037 -0.058 0.000 0.623 199 A CB -0.773 18.207 19.000 -0.035 0.000 0.818 199 A HN 0.215 nan 8.150 nan 0.000 0.443 200 V N -0.127 119.703 119.914 -0.140 0.000 2.343 200 V HA -0.245 3.874 4.120 -0.001 0.000 0.247 200 V C 3.058 179.009 176.094 -0.239 0.000 1.051 200 V CA 1.871 64.029 62.300 -0.237 0.000 1.036 200 V CB -1.239 30.292 31.823 -0.488 0.000 0.654 200 V HN 0.622 nan 8.190 nan 0.000 0.451 201 A N -0.770 121.925 122.820 -0.209 0.000 1.883 201 A HA -0.342 3.977 4.320 -0.001 0.000 0.217 201 A C 2.260 179.796 177.584 -0.080 0.000 1.186 201 A CA 2.341 54.290 52.037 -0.148 0.000 0.624 201 A CB -0.612 18.315 19.000 -0.122 0.000 0.822 201 A HN 0.592 nan 8.150 nan 0.000 0.444 202 Q N -0.048 119.715 119.800 -0.060 0.000 2.084 202 Q HA -0.158 4.181 4.340 -0.001 0.000 0.202 202 Q C 2.135 178.129 176.000 -0.010 0.000 0.978 202 Q CA 2.138 57.925 55.803 -0.026 0.000 0.844 202 Q CB -0.122 28.603 28.738 -0.023 0.000 0.898 202 Q HN 0.788 nan 8.270 nan 0.000 0.426 203 S N -1.257 114.433 115.700 -0.017 0.000 2.503 203 S HA 0.075 4.544 4.470 -0.001 0.000 0.217 203 S C 0.694 175.310 174.600 0.027 0.000 0.999 203 S CA -0.029 58.179 58.200 0.014 0.000 0.914 203 S CB 0.204 63.419 63.200 0.026 0.000 0.782 203 S HN 0.106 nan 8.310 nan 0.000 0.520 204 T N 3.689 118.242 114.554 -0.001 0.000 2.851 204 T HA 0.398 4.747 4.350 -0.001 0.000 0.298 204 T C -0.030 174.680 174.700 0.018 0.000 0.977 204 T CA -0.322 61.794 62.100 0.026 0.000 1.126 204 T CB 0.537 69.395 68.868 -0.016 0.000 0.916 204 T HN 0.152 nan 8.240 nan 0.000 0.529 205 R N 2.424 122.927 120.500 0.004 0.000 2.438 205 R HA 0.449 4.788 4.340 -0.001 0.000 0.287 205 R C -0.215 176.056 176.300 -0.047 0.000 1.077 205 R CA -0.107 55.974 56.100 -0.032 0.000 1.034 205 R CB 0.121 30.347 30.300 -0.123 0.000 0.993 205 R HN 0.588 nan 8.270 nan 0.000 0.459 206 I N 5.368 125.934 120.570 -0.007 0.000 2.448 206 I HA 0.323 4.493 4.170 -0.001 0.000 0.281 206 I C 0.043 176.202 176.117 0.069 0.000 1.027 206 I CA -0.682 60.600 61.300 -0.029 0.000 1.111 206 I CB 0.842 38.795 38.000 -0.077 0.000 1.236 206 I HN 0.533 nan 8.210 nan 0.000 0.452 207 I N 2.896 123.482 120.570 0.027 0.000 2.664 207 I HA 0.536 4.706 4.170 -0.001 0.000 0.308 207 I C -1.271 175.011 176.117 0.275 0.000 0.984 207 I CA -0.678 60.681 61.300 0.099 0.000 1.213 207 I CB 1.743 39.738 38.000 -0.009 0.000 1.379 207 I HN 0.482 nan 8.210 nan 0.000 0.501 208 Y N 2.597 123.051 120.300 0.256 0.000 2.377 208 Y HA 0.781 5.331 4.550 -0.001 0.000 0.339 208 Y C -0.252 175.794 175.900 0.243 0.000 1.011 208 Y CA -0.609 57.698 58.100 0.344 0.000 1.093 208 Y CB 1.753 40.454 38.460 0.403 0.000 1.201 208 Y HN 0.838 nan 8.280 nan 0.000 0.455 209 G N 1.558 109.747 108.800 -1.018 0.000 2.524 209 G HA2 0.559 4.519 3.960 -0.001 0.000 0.310 209 G HA3 0.559 4.519 3.960 -0.001 0.000 0.310 209 G C -0.623 173.636 174.900 -1.069 0.000 1.279 209 G CA -0.795 43.852 45.100 -0.755 0.000 0.974 209 G HN 1.492 nan 8.290 nan 0.000 0.484 210 G N -0.379 108.101 108.800 -0.534 0.000 2.344 210 G HA2 0.390 4.350 3.960 -0.001 0.000 0.252 210 G HA3 0.390 4.350 3.960 -0.001 0.000 0.252 210 G C 0.268 175.138 174.900 -0.049 0.000 1.415 210 G CA 0.202 45.099 45.100 -0.338 0.000 1.224 210 G HN 1.793 nan 8.290 nan 0.000 0.616 211 S N -1.987 113.698 115.700 -0.025 0.000 3.748 211 S HA -0.206 4.263 4.470 -0.001 0.000 0.329 211 S C 0.829 175.460 174.600 0.052 0.000 1.104 211 S CA 0.662 58.881 58.200 0.031 0.000 0.954 211 S CB -1.309 61.925 63.200 0.057 0.000 0.910 211 S HN 1.744 nan 8.310 nan 0.000 0.494 212 V N 2.445 122.374 119.914 0.025 0.000 2.508 212 V HA 0.525 4.645 4.120 -0.001 0.000 0.281 212 V C 1.026 177.082 176.094 -0.063 0.000 1.041 212 V CA 0.638 62.903 62.300 -0.060 0.000 1.016 212 V CB 1.204 32.914 31.823 -0.189 0.000 0.984 212 V HN 0.679 nan 8.190 nan 0.000 0.478 213 T N 1.420 115.931 114.554 -0.072 0.000 2.888 213 T HA 0.558 4.908 4.350 -0.001 0.000 0.288 213 T C 1.242 175.914 174.700 -0.047 0.000 1.063 213 T CA -0.007 62.074 62.100 -0.032 0.000 1.010 213 T CB 1.765 70.628 68.868 -0.007 0.000 1.214 213 T HN 0.624 nan 8.240 nan 0.000 0.533 214 G N -0.166 108.630 108.800 -0.007 0.000 2.432 214 G HA2 0.070 4.029 3.960 -0.001 0.000 0.219 214 G HA3 0.070 4.029 3.960 -0.001 0.000 0.219 214 G C 1.443 176.339 174.900 -0.007 0.000 1.135 214 G CA 0.693 45.794 45.100 0.001 0.000 0.767 214 G HN 1.088 nan 8.290 nan 0.000 0.550 215 G N 0.522 109.318 108.800 -0.006 0.000 2.422 215 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.218 215 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.218 215 G C 1.702 176.598 174.900 -0.007 0.000 1.140 215 G CA 1.083 46.182 45.100 -0.002 0.000 0.775 215 G HN 0.449 nan 8.290 nan 0.000 0.545 216 N N -0.571 118.115 118.700 -0.023 0.000 2.387 216 N HA -0.049 4.690 4.740 -0.001 0.000 0.176 216 N C 2.331 177.817 175.510 -0.040 0.000 1.022 216 N CA 1.023 54.055 53.050 -0.030 0.000 0.883 216 N CB -0.367 38.080 38.487 -0.067 0.000 1.019 216 N HN 0.458 nan 8.380 nan 0.000 0.435 217 C N 1.326 120.567 119.300 -0.100 0.000 2.398 217 C HA -0.059 4.401 4.460 -0.001 0.000 0.276 217 C C 2.169 177.245 174.990 0.143 0.000 1.222 217 C CA 0.623 59.562 59.018 -0.131 0.000 1.746 217 C CB -1.011 26.596 27.740 -0.221 0.000 2.039 217 C HN 0.302 nan 8.230 nan 0.000 0.470 218 K N 0.978 121.434 120.400 0.092 0.000 2.009 218 K HA -0.215 4.105 4.320 -0.001 0.000 0.210 218 K C 2.301 178.964 176.600 0.105 0.000 1.049 218 K CA 2.117 58.467 56.287 0.106 0.000 0.929 218 K CB -0.435 32.101 32.500 0.060 0.000 0.714 218 K HN 0.708 nan 8.250 nan 0.000 0.440 219 E N 1.037 121.281 120.200 0.074 0.000 2.106 219 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 219 E C 2.027 178.675 176.600 0.079 0.000 0.984 219 E CA 0.626 57.060 56.400 0.056 0.000 0.806 219 E CB 0.070 29.787 29.700 0.028 0.000 0.750 219 E HN 0.196 nan 8.360 nan 0.000 0.458 220 L N 0.127 121.430 121.223 0.134 0.000 2.109 220 L HA -0.087 4.253 4.340 -0.001 0.000 0.207 220 L C 2.491 179.505 176.870 0.239 0.000 1.086 220 L CA 0.975 55.917 54.840 0.171 0.000 0.760 220 L CB -0.283 41.949 42.059 0.290 0.000 0.910 220 L HN 0.183 nan 8.230 nan 0.000 0.437 221 A N -0.473 122.581 122.820 0.390 0.000 2.125 221 A HA -0.178 4.142 4.320 -0.001 0.000 0.219 221 A C 2.413 180.063 177.584 0.110 0.000 1.156 221 A CA 1.588 53.789 52.037 0.275 0.000 0.671 221 A CB -0.555 18.658 19.000 0.354 0.000 0.794 221 A HN 0.512 nan 8.150 nan 0.000 0.459 222 S N -0.740 115.015 115.700 0.091 0.000 2.561 222 S HA 0.011 4.480 4.470 -0.001 0.000 0.225 222 S C 0.706 175.346 174.600 0.066 0.000 0.977 222 S CA -0.113 58.126 58.200 0.065 0.000 0.926 222 S CB -0.197 63.029 63.200 0.044 0.000 0.769 222 S HN 0.506 nan 8.310 nan 0.000 0.533 223 Q N 1.262 121.081 119.800 0.032 0.000 2.332 223 Q HA 0.206 4.545 4.340 -0.001 0.000 0.263 223 Q C 0.714 176.764 176.000 0.084 0.000 0.979 223 Q CA 0.219 55.999 55.803 -0.039 0.000 0.885 223 Q CB 0.353 29.043 28.738 -0.079 0.000 1.218 223 Q HN 0.664 nan 8.270 nan 0.000 0.405 224 H N 0.980 120.056 119.070 0.011 0.000 2.421 224 H HA -0.088 4.467 4.556 -0.001 0.000 0.298 224 H C 0.287 175.642 175.328 0.044 0.000 1.087 224 H CA 0.749 56.812 56.048 0.025 0.000 1.330 224 H CB 0.699 30.474 29.762 0.022 0.000 1.388 224 H HN 0.548 nan 8.280 nan 0.000 0.526 225 D N 0.680 121.179 120.400 0.166 0.000 2.363 225 D HA 0.062 4.702 4.640 -0.001 0.000 0.214 225 D C -0.276 176.142 176.300 0.196 0.000 1.093 225 D CA 0.191 54.289 54.000 0.164 0.000 0.837 225 D CB 0.941 41.844 40.800 0.172 0.000 0.948 225 D HN 0.056 nan 8.370 nan 0.000 0.507 226 V N 2.590 122.559 119.914 0.092 0.000 2.320 226 V HA 0.043 4.162 4.120 -0.001 0.000 0.265 226 V C 0.594 176.765 176.094 0.128 0.000 1.048 226 V CA -0.248 62.083 62.300 0.051 0.000 0.865 226 V CB 1.379 33.131 31.823 -0.118 0.000 1.043 226 V HN -0.043 nan 8.190 nan 0.000 0.474 227 D N 4.015 124.494 120.400 0.132 0.000 2.328 227 D HA 0.329 4.968 4.640 -0.001 0.000 0.226 227 D C 0.960 177.124 176.300 -0.228 0.000 1.066 227 D CA 0.988 55.046 54.000 0.097 0.000 0.861 227 D CB 1.068 41.908 40.800 0.065 0.000 0.912 227 D HN 0.750 nan 8.370 nan 0.000 0.521 228 G N -0.330 108.144 108.800 -0.543 0.000 2.350 228 G HA2 0.251 4.211 3.960 -0.001 0.000 0.282 228 G HA3 0.251 4.211 3.960 -0.001 0.000 0.282 228 G C -1.795 172.526 174.900 -0.965 0.000 1.314 228 G CA -1.068 43.269 45.100 -1.272 0.000 0.915 228 G HN 0.006 nan 8.290 nan 0.000 0.499 229 F N -0.962 118.933 119.950 -0.092 0.000 2.613 229 F HA 0.768 5.295 4.527 -0.000 0.000 0.314 229 F C -0.335 175.494 175.800 0.049 0.000 1.075 229 F CA -0.955 57.082 58.000 0.062 0.000 0.945 229 F CB 2.208 41.280 39.000 0.120 0.000 1.310 229 F HN 0.469 nan 8.300 nan 0.000 0.467 230 L N 3.147 124.502 121.223 0.220 0.000 2.294 230 L HA 0.750 5.089 4.340 -0.001 0.000 0.283 230 L C -1.175 175.753 176.870 0.097 0.000 1.015 230 L CA -0.614 54.291 54.840 0.108 0.000 0.831 230 L CB 0.987 43.054 42.059 0.014 0.000 1.217 230 L HN 0.363 nan 8.230 nan 0.000 0.420 231 V N 5.550 125.533 119.914 0.114 0.000 2.435 231 V HA 0.722 4.842 4.120 -0.001 0.000 0.290 231 V C 0.779 176.877 176.094 0.006 0.000 1.030 231 V CA 0.017 62.362 62.300 0.075 0.000 0.881 231 V CB 0.764 32.686 31.823 0.165 0.000 0.983 231 V HN 0.854 nan 8.190 nan 0.000 0.445 232 G N 2.952 111.756 108.800 0.007 0.000 2.964 232 G HA2 0.316 4.275 3.960 -0.001 0.000 0.191 232 G HA3 0.316 4.275 3.960 -0.001 0.000 0.191 232 G C 1.411 176.305 174.900 -0.009 0.000 1.978 232 G CA 0.492 45.599 45.100 0.011 0.000 0.861 232 G HN 0.939 nan 8.290 nan 0.000 0.584 233 G N 0.848 109.645 108.800 -0.004 0.000 2.545 233 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.222 233 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.222 233 G C 1.836 176.718 174.900 -0.029 0.000 1.126 233 G CA 1.944 47.036 45.100 -0.014 0.000 0.754 233 G HN 0.901 nan 8.290 nan 0.000 0.583 234 A N 0.701 123.510 122.820 -0.019 0.000 2.169 234 A HA 0.245 4.564 4.320 -0.001 0.000 0.212 234 A C 2.519 180.077 177.584 -0.044 0.000 1.153 234 A CA 1.636 53.672 52.037 -0.000 0.000 0.756 234 A CB -0.317 18.708 19.000 0.042 0.000 0.813 234 A HN 0.694 nan 8.150 nan 0.000 0.471 235 S N -0.302 115.280 115.700 -0.196 0.000 2.515 235 S HA 0.061 4.531 4.470 -0.001 0.000 0.231 235 S C 1.272 175.653 174.600 -0.364 0.000 0.987 235 S CA 0.712 58.552 58.200 -0.600 0.000 0.936 235 S CB -0.460 62.389 63.200 -0.584 0.000 0.766 235 S HN 0.458 nan 8.310 nan 0.000 0.528 236 L N -0.060 121.030 121.223 -0.221 0.000 2.611 236 L HA 0.363 4.703 4.340 -0.001 0.000 0.229 236 L C 0.541 177.318 176.870 -0.156 0.000 1.137 236 L CA 0.141 54.822 54.840 -0.266 0.000 0.901 236 L CB -0.090 41.840 42.059 -0.215 0.000 1.098 236 L HN 0.142 nan 8.230 nan 0.000 0.456 237 K N -0.790 119.570 120.400 -0.066 0.000 2.350 237 K HA 0.366 4.685 4.320 -0.001 0.000 0.241 237 K C -1.825 174.817 176.600 0.070 0.000 0.994 237 K CA -1.825 54.459 56.287 -0.004 0.000 0.839 237 K CB 1.692 34.197 32.500 0.009 0.000 1.244 237 K HN -0.415 nan 8.250 nan 0.000 0.443 238 P HA -0.273 nan 4.420 nan 0.000 0.216 238 P C 0.735 178.091 177.300 0.094 0.000 1.153 238 P CA 1.389 64.529 63.100 0.067 0.000 0.858 238 P CB 0.091 31.811 31.700 0.034 0.000 0.789 239 E N -1.200 119.051 120.200 0.085 0.000 2.393 239 E HA -0.247 4.102 4.350 -0.001 0.000 0.201 239 E C 1.679 178.368 176.600 0.148 0.000 1.025 239 E CA 0.625 57.077 56.400 0.087 0.000 0.856 239 E CB -1.128 28.610 29.700 0.064 0.000 0.771 239 E HN 0.154 nan 8.360 nan 0.000 0.526 240 F N 2.115 122.073 119.950 0.013 0.000 2.126 240 F HA -0.186 4.341 4.527 0.000 0.000 0.299 240 F C 2.049 177.869 175.800 0.034 0.000 1.096 240 F CA 1.071 59.090 58.000 0.031 0.000 1.255 240 F CB -0.472 38.558 39.000 0.050 0.000 0.997 240 F HN -0.104 nan 8.300 nan 0.000 0.479 241 V N 0.505 120.401 119.914 -0.029 0.000 2.332 241 V HA -0.331 3.788 4.120 -0.001 0.000 0.248 241 V C 2.191 178.222 176.094 -0.105 0.000 1.055 241 V CA 2.230 64.450 62.300 -0.132 0.000 1.038 241 V CB -0.771 31.025 31.823 -0.046 0.000 0.651 241 V HN 0.265 nan 8.190 nan 0.000 0.450 242 D N 0.015 120.397 120.400 -0.030 0.000 2.144 242 D HA -0.122 4.518 4.640 -0.001 0.000 0.199 242 D C 2.036 178.342 176.300 0.010 0.000 0.984 242 D CA 1.374 55.371 54.000 -0.004 0.000 0.834 242 D CB -0.149 40.661 40.800 0.017 0.000 0.955 242 D HN 0.448 nan 8.370 nan 0.000 0.465 243 I N 0.652 121.225 120.570 0.005 0.000 2.252 243 I HA -0.188 3.981 4.170 -0.001 0.000 0.245 243 I C 2.448 178.641 176.117 0.127 0.000 1.102 243 I CA 0.603 61.947 61.300 0.073 0.000 1.385 243 I CB -0.146 37.913 38.000 0.099 0.000 1.064 243 I HN -0.089 nan 8.210 nan 0.000 0.414 244 I N 1.071 121.581 120.570 -0.101 0.000 2.264 244 I HA -0.280 3.890 4.170 -0.001 0.000 0.248 244 I C 1.222 177.343 176.117 0.007 0.000 1.111 244 I CA 1.342 62.572 61.300 -0.115 0.000 1.382 244 I CB -0.343 37.452 38.000 -0.342 0.000 1.060 244 I HN 0.307 nan 8.210 nan 0.000 0.418 245 N N 0.764 119.441 118.700 -0.037 0.000 2.295 245 N HA 0.192 4.931 4.740 -0.001 0.000 0.221 245 N C 1.413 176.926 175.510 0.007 0.000 1.129 245 N CA 0.406 53.407 53.050 -0.081 0.000 0.836 245 N CB 0.489 38.931 38.487 -0.075 0.000 1.040 245 N HN 0.223 nan 8.380 nan 0.000 0.494 246 A N 1.028 123.908 122.820 0.101 0.000 1.940 246 A HA -0.135 4.184 4.320 -0.001 0.000 0.219 246 A C 1.856 179.454 177.584 0.024 0.000 1.176 246 A CA 1.281 53.397 52.037 0.132 0.000 0.631 246 A CB -0.089 19.143 19.000 0.387 0.000 0.814 246 A HN 0.147 nan 8.150 nan 0.000 0.446 247 K N -0.434 119.905 120.400 -0.101 0.000 2.476 247 K HA 0.145 4.465 4.320 -0.001 0.000 0.196 247 K C -0.248 176.486 176.600 0.222 0.000 1.025 247 K CA 0.125 56.378 56.287 -0.057 0.000 1.138 247 K CB -0.062 32.270 32.500 -0.279 0.000 0.860 247 K HN 0.702 nan 8.250 nan 0.000 0.515 248 H N 0.000 119.021 119.070 -0.081 0.000 2.539 248 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 248 H CA 0.000 56.019 56.048 -0.048 0.000 1.023 248 H CB 0.000 29.739 29.762 -0.038 0.000 1.292 248 H HN 0.000 nan 8.280 nan 0.000 0.496