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 1tpw_1_B 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 YEPVWAIGTG 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 0.000 176.373 176.300 0.122 0.000 0.893 4 R CA 0.000 56.153 56.100 0.088 0.000 0.921 4 R CB 0.000 30.349 30.300 0.083 0.000 0.687 5 K N 3.133 123.614 120.400 0.134 0.000 2.412 5 K HA 0.103 4.423 4.320 -0.001 0.000 0.281 5 K C -0.360 176.373 176.600 0.221 0.000 1.027 5 K CA -0.161 56.228 56.287 0.170 0.000 0.989 5 K CB 0.422 33.018 32.500 0.161 0.000 0.935 5 K HN 0.356 nan 8.250 nan 0.000 0.475 6 F N 5.246 125.234 119.950 0.063 0.000 2.578 6 F HA 0.104 4.630 4.527 -0.001 0.000 0.376 6 F C -0.692 175.152 175.800 0.073 0.000 1.085 6 F CA 0.160 58.180 58.000 0.033 0.000 1.260 6 F CB 0.169 39.150 39.000 -0.031 0.000 1.095 6 F HN 0.440 nan 8.300 nan 0.000 0.573 7 F N 7.897 127.526 119.950 -0.535 0.000 2.460 7 F HA 0.527 5.053 4.527 -0.001 0.000 0.341 7 F C -1.393 174.104 175.800 -0.504 0.000 1.130 7 F CA -0.949 56.822 58.000 -0.383 0.000 0.962 7 F CB 1.188 40.027 39.000 -0.269 0.000 1.171 7 F HN 0.321 nan 8.300 nan 0.000 0.436 8 V N 5.344 124.872 119.914 -0.644 0.000 2.444 8 V HA 0.925 5.045 4.120 -0.001 0.000 0.294 8 V C -0.372 175.496 176.094 -0.378 0.000 1.022 8 V CA -0.152 61.932 62.300 -0.360 0.000 0.850 8 V CB 1.068 32.848 31.823 -0.072 0.000 0.992 8 V HN 0.946 nan 8.190 nan 0.000 0.426 9 G N 3.628 112.303 108.800 -0.209 0.000 2.367 9 G HA2 0.616 4.575 3.960 -0.001 0.000 0.314 9 G HA3 0.616 4.575 3.960 -0.001 0.000 0.314 9 G C 0.043 174.980 174.900 0.061 0.000 1.130 9 G CA -0.366 44.656 45.100 -0.129 0.000 0.864 9 G HN 1.470 nan 8.290 nan 0.000 0.486 10 G N 0.841 109.623 108.800 -0.030 0.000 2.377 10 G HA2 0.336 4.295 3.960 -0.001 0.000 0.316 10 G HA3 0.336 4.295 3.960 -0.001 0.000 0.316 10 G C -0.249 174.454 174.900 -0.330 0.000 1.115 10 G CA -0.593 44.301 45.100 -0.343 0.000 0.952 10 G HN 0.517 nan 8.290 nan 0.000 0.441 11 N N 2.635 121.243 118.700 -0.153 0.000 2.482 11 N HA 0.068 4.808 4.740 -0.001 0.000 0.242 11 N C 0.574 176.112 175.510 0.046 0.000 1.100 11 N CA -0.977 52.023 53.050 -0.082 0.000 0.946 11 N CB 0.351 38.846 38.487 0.012 0.000 1.227 11 N HN 0.529 nan 8.380 nan 0.000 0.508 12 W N 3.711 124.957 121.300 -0.090 0.000 3.077 12 W HA 0.107 4.766 4.660 -0.001 0.000 0.245 12 W C 1.157 177.645 176.519 -0.051 0.000 1.316 12 W CA -0.425 56.872 57.345 -0.081 0.000 1.537 12 W CB -0.761 28.668 29.460 -0.052 0.000 1.131 12 W HN 0.518 nan 8.180 nan 0.000 0.695 13 K N -0.898 119.578 120.400 0.127 0.000 2.102 13 K HA -0.336 3.983 4.320 -0.001 0.000 0.126 13 K C 0.546 177.191 176.600 0.075 0.000 1.412 13 K CA 1.617 57.929 56.287 0.041 0.000 0.569 13 K CB -1.406 31.096 32.500 0.004 0.000 0.531 13 K HN 0.027 nan 8.250 nan 0.000 0.961 14 M N 2.574 122.205 119.600 0.053 0.000 3.428 14 M HA 0.132 4.611 4.480 -0.001 0.000 0.229 14 M C -1.226 175.113 176.300 0.066 0.000 1.299 14 M CA -0.026 55.312 55.300 0.064 0.000 1.405 14 M CB -0.233 32.394 32.600 0.046 0.000 1.119 14 M HN 0.272 nan 8.290 nan 0.000 0.613 15 N N 1.318 120.072 118.700 0.090 0.000 2.242 15 N HA 0.775 5.514 4.740 -0.001 0.000 0.292 15 N C -0.514 175.010 175.510 0.024 0.000 1.125 15 N CA -0.033 53.040 53.050 0.038 0.000 0.783 15 N CB 2.239 40.717 38.487 -0.015 0.000 1.558 15 N HN 0.653 nan 8.380 nan 0.000 0.472 16 G N 1.057 109.830 108.800 -0.045 0.000 2.603 16 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.686 16 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.686 16 G C -1.716 173.109 174.900 -0.126 0.000 1.286 16 G CA -0.487 44.523 45.100 -0.149 0.000 0.871 16 G HN 0.820 nan 8.290 nan 0.000 0.568 17 D N -1.362 118.870 120.400 -0.280 0.000 2.636 17 D HA 0.500 5.139 4.640 -0.001 0.000 0.275 17 D C 1.031 176.979 176.300 -0.588 0.000 1.130 17 D CA -0.750 53.058 54.000 -0.321 0.000 1.031 17 D CB 0.860 41.588 40.800 -0.121 0.000 1.451 17 D HN 0.502 nan 8.370 nan 0.000 0.505 18 K N -0.544 119.519 120.400 -0.561 0.000 2.057 18 K HA -0.150 4.170 4.320 -0.001 0.000 0.207 18 K C 1.738 178.147 176.600 -0.318 0.000 1.049 18 K CA 1.317 57.187 56.287 -0.696 0.000 0.931 18 K CB -0.031 32.114 32.500 -0.591 0.000 0.714 18 K HN 0.282 nan 8.250 nan 0.000 0.440 19 K N 0.881 121.167 120.400 -0.190 0.000 2.001 19 K HA -0.161 4.159 4.320 -0.001 0.000 0.214 19 K C 1.984 178.533 176.600 -0.086 0.000 1.050 19 K CA 2.340 58.570 56.287 -0.094 0.000 0.934 19 K CB -0.286 32.166 32.500 -0.081 0.000 0.718 19 K HN 0.157 nan 8.250 nan 0.000 0.443 20 S N -0.323 115.295 115.700 -0.137 0.000 2.461 20 S HA 0.006 4.476 4.470 -0.001 0.000 0.228 20 S C 1.908 176.400 174.600 -0.179 0.000 1.005 20 S CA 0.609 58.724 58.200 -0.142 0.000 0.942 20 S CB -0.252 62.854 63.200 -0.158 0.000 0.776 20 S HN 0.310 nan 8.310 nan 0.000 0.514 21 L N 0.900 122.001 121.223 -0.204 0.000 2.307 21 L HA 0.228 4.567 4.340 -0.001 0.000 0.211 21 L C 2.847 179.737 176.870 0.033 0.000 1.099 21 L CA 0.758 55.470 54.840 -0.212 0.000 0.816 21 L CB -0.964 40.947 42.059 -0.246 0.000 0.952 21 L HN 0.506 nan 8.230 nan 0.000 0.455 22 G N 0.031 108.944 108.800 0.188 0.000 2.418 22 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.217 22 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.217 22 G C 1.383 176.329 174.900 0.076 0.000 1.158 22 G CA 0.423 45.641 45.100 0.198 0.000 0.771 22 G HN 0.355 nan 8.290 nan 0.000 0.545 23 E N -0.173 120.041 120.200 0.023 0.000 2.058 23 E HA -0.065 4.284 4.350 -0.001 0.000 0.194 23 E C 2.450 179.069 176.600 0.032 0.000 0.997 23 E CA 0.559 56.967 56.400 0.013 0.000 0.801 23 E CB -0.217 29.466 29.700 -0.028 0.000 0.746 23 E HN 0.341 nan 8.360 nan 0.000 0.450 24 L N 0.864 122.067 121.223 -0.033 0.000 2.017 24 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 24 L C 2.378 179.281 176.870 0.056 0.000 1.073 24 L CA 1.147 55.965 54.840 -0.036 0.000 0.745 24 L CB -0.157 41.777 42.059 -0.207 0.000 0.894 24 L HN 0.213 nan 8.230 nan 0.000 0.432 25 I N -1.032 119.580 120.570 0.069 0.000 2.286 25 I HA -0.363 3.806 4.170 -0.001 0.000 0.248 25 I C 2.400 178.578 176.117 0.102 0.000 1.115 25 I CA 1.293 62.663 61.300 0.117 0.000 1.392 25 I CB -0.386 37.665 38.000 0.085 0.000 1.065 25 I HN 0.371 nan 8.210 nan 0.000 0.418 26 H N 0.563 119.643 119.070 0.015 0.000 2.421 26 H HA -0.134 4.422 4.556 -0.001 0.000 0.298 26 H C 2.222 177.563 175.328 0.022 0.000 1.087 26 H CA 2.023 58.078 56.048 0.012 0.000 1.330 26 H CB 0.028 29.794 29.762 0.007 0.000 1.388 26 H HN 0.128 nan 8.280 nan 0.000 0.526 27 T N 0.519 115.118 114.554 0.075 0.000 2.701 27 T HA -0.104 4.245 4.350 -0.001 0.000 0.263 27 T C 2.209 176.913 174.700 0.008 0.000 1.040 27 T CA 1.337 63.458 62.100 0.034 0.000 1.147 27 T CB -0.300 68.610 68.868 0.070 0.000 0.865 27 T HN 0.246 nan 8.240 nan 0.000 0.426 28 L N 1.175 122.431 121.223 0.054 0.000 2.079 28 L HA -0.142 4.198 4.340 -0.001 0.000 0.210 28 L C 2.514 179.384 176.870 -0.001 0.000 1.081 28 L CA 1.018 55.892 54.840 0.057 0.000 0.752 28 L CB -0.613 41.531 42.059 0.141 0.000 0.896 28 L HN 0.230 nan 8.230 nan 0.000 0.433 29 N N 0.276 118.954 118.700 -0.037 0.000 2.188 29 N HA -0.100 4.639 4.740 -0.001 0.000 0.184 29 N C 1.714 177.164 175.510 -0.100 0.000 1.018 29 N CA 1.513 54.523 53.050 -0.068 0.000 0.858 29 N CB -0.374 38.058 38.487 -0.091 0.000 0.989 29 N HN 0.307 nan 8.380 nan 0.000 0.426 30 G N -0.925 107.779 108.800 -0.159 0.000 3.042 30 G HA2 0.382 4.341 3.960 -0.001 0.000 0.212 30 G HA3 0.382 4.341 3.960 -0.001 0.000 0.212 30 G C 0.240 175.094 174.900 -0.076 0.000 1.166 30 G CA 0.215 45.228 45.100 -0.145 0.000 0.767 30 G HN 0.411 nan 8.290 nan 0.000 0.546 31 A N 0.266 123.054 122.820 -0.053 0.000 2.302 31 A HA 0.658 4.978 4.320 -0.001 0.000 0.285 31 A C 0.140 177.709 177.584 -0.025 0.000 1.105 31 A CA -0.638 51.382 52.037 -0.028 0.000 0.816 31 A CB 0.867 19.857 19.000 -0.017 0.000 1.067 31 A HN 0.090 nan 8.150 nan 0.000 0.489 32 K N 1.604 121.994 120.400 -0.016 0.000 2.310 32 K HA 0.436 4.755 4.320 -0.001 0.000 0.290 32 K C -1.532 175.063 176.600 -0.009 0.000 1.077 32 K CA 0.158 56.438 56.287 -0.012 0.000 0.922 32 K CB -0.290 32.205 32.500 -0.008 0.000 1.057 32 K HN 0.331 nan 8.250 nan 0.000 0.479 33 L N 3.170 124.387 121.223 -0.011 0.000 2.341 33 L HA 0.390 4.729 4.340 -0.001 0.000 0.278 33 L C -0.233 176.645 176.870 0.014 0.000 1.005 33 L CA -0.187 54.647 54.840 -0.010 0.000 0.818 33 L CB 1.633 43.673 42.059 -0.032 0.000 1.259 33 L HN 0.756 nan 8.230 nan 0.000 0.418 34 S N 2.209 117.942 115.700 0.054 0.000 2.544 34 S HA 0.198 4.668 4.470 -0.001 0.000 0.290 34 S C 1.398 176.039 174.600 0.069 0.000 1.276 34 S CA 0.094 58.350 58.200 0.092 0.000 1.075 34 S CB 0.632 63.991 63.200 0.266 0.000 0.849 34 S HN 0.760 nan 8.310 nan 0.000 0.494 35 A N 4.144 126.987 122.820 0.039 0.000 2.172 35 A HA -0.008 4.311 4.320 -0.001 0.000 0.216 35 A C 1.500 179.123 177.584 0.065 0.000 1.154 35 A CA 1.202 53.261 52.037 0.037 0.000 0.701 35 A CB -0.245 18.764 19.000 0.015 0.000 0.789 35 A HN 0.917 nan 8.150 nan 0.000 0.465 36 D N -0.547 119.918 120.400 0.108 0.000 2.339 36 D HA 0.028 4.668 4.640 -0.001 0.000 0.217 36 D C -0.180 176.223 176.300 0.172 0.000 1.050 36 D CA 0.549 54.634 54.000 0.142 0.000 0.856 36 D CB 0.262 41.179 40.800 0.194 0.000 0.922 36 D HN 0.233 nan 8.370 nan 0.000 0.518 37 T N 0.932 115.579 114.554 0.155 0.000 2.771 37 T HA 0.183 4.532 4.350 -0.001 0.000 0.281 37 T C -0.083 174.643 174.700 0.043 0.000 0.982 37 T CA -0.556 61.639 62.100 0.158 0.000 0.978 37 T CB 2.543 71.508 68.868 0.161 0.000 0.930 37 T HN -0.069 nan 8.240 nan 0.000 0.447 38 E N 2.967 123.165 120.200 -0.002 0.000 2.152 38 E HA 0.370 4.719 4.350 -0.001 0.000 0.285 38 E C -0.969 175.387 176.600 -0.407 0.000 1.043 38 E CA -0.485 55.852 56.400 -0.106 0.000 0.839 38 E CB 0.511 30.238 29.700 0.045 0.000 1.069 38 E HN 0.306 nan 8.360 nan 0.000 0.399 39 V N 5.766 125.494 119.914 -0.310 0.000 2.398 39 V HA 0.356 4.475 4.120 -0.001 0.000 0.286 39 V C -0.161 175.737 176.094 -0.328 0.000 1.026 39 V CA -0.713 61.383 62.300 -0.340 0.000 0.868 39 V CB 1.254 32.966 31.823 -0.184 0.000 0.982 39 V HN 0.545 nan 8.190 nan 0.000 0.443 40 V N 2.010 121.682 119.914 -0.403 0.000 2.638 40 V HA 0.664 4.784 4.120 -0.001 0.000 0.306 40 V C -0.473 175.480 176.094 -0.235 0.000 1.052 40 V CA -0.617 61.500 62.300 -0.305 0.000 0.885 40 V CB 1.414 32.939 31.823 -0.497 0.000 0.999 40 V HN 0.831 nan 8.190 nan 0.000 0.424 41 C N 4.165 123.310 119.300 -0.258 0.000 2.295 41 C HA 0.796 5.256 4.460 -0.001 0.000 0.331 41 C C 1.143 175.754 174.990 -0.631 0.000 1.280 41 C CA 0.055 58.739 59.018 -0.558 0.000 1.746 41 C CB 0.475 27.799 27.740 -0.693 0.000 2.328 41 C HN 1.262 nan 8.230 nan 0.000 0.521 42 G N 2.730 111.128 108.800 -0.671 0.000 2.663 42 G HA2 0.520 4.479 3.960 -0.001 0.000 0.320 42 G HA3 0.520 4.479 3.960 -0.001 0.000 0.320 42 G C 0.258 174.898 174.900 -0.433 0.000 0.937 42 G CA 0.046 44.903 45.100 -0.406 0.000 1.332 42 G HN 1.112 nan 8.290 nan 0.000 0.461 43 A N 4.362 126.988 122.820 -0.324 0.000 2.332 43 A HA 0.740 5.060 4.320 -0.001 0.000 0.258 43 A C -2.101 175.590 177.584 0.178 0.000 1.087 43 A CA -1.244 50.842 52.037 0.081 0.000 0.802 43 A CB 0.507 19.636 19.000 0.214 0.000 1.042 43 A HN 0.463 nan 8.150 nan 0.000 0.489 44 P HA 0.037 nan 4.420 nan 0.000 0.266 44 P C 0.990 178.354 177.300 0.107 0.000 1.195 44 P CA 0.562 63.767 63.100 0.176 0.000 0.768 44 P CB 0.651 32.488 31.700 0.228 0.000 0.838 45 S N 3.041 118.754 115.700 0.022 0.000 2.402 45 S HA -0.231 4.238 4.470 -0.001 0.000 0.233 45 S C 1.780 176.356 174.600 -0.039 0.000 1.030 45 S CA 1.030 59.229 58.200 -0.001 0.000 1.003 45 S CB -1.262 61.922 63.200 -0.026 0.000 0.813 45 S HN 0.531 nan 8.310 nan 0.000 0.477 46 I N -0.498 119.979 120.570 -0.155 0.000 2.916 46 I HA -0.074 4.096 4.170 -0.001 0.000 0.267 46 I C 0.611 176.498 176.117 -0.385 0.000 1.263 46 I CA 1.093 62.195 61.300 -0.330 0.000 1.471 46 I CB 0.020 37.721 38.000 -0.497 0.000 1.089 46 I HN 0.291 nan 8.210 nan 0.000 0.468 47 Y N -1.574 118.788 120.300 0.103 0.000 2.626 47 Y HA 0.152 4.701 4.550 -0.002 0.000 0.248 47 Y C 1.344 177.391 175.900 0.246 0.000 1.147 47 Y CA -0.614 57.600 58.100 0.190 0.000 1.219 47 Y CB -0.123 38.475 38.460 0.231 0.000 1.279 47 Y HN -0.050 nan 8.280 nan 0.000 0.541 48 L N 0.749 122.122 121.223 0.249 0.000 2.013 48 L HA -0.245 4.094 4.340 -0.001 0.000 0.212 48 L C 2.159 179.134 176.870 0.176 0.000 1.073 48 L CA 1.956 56.901 54.840 0.176 0.000 0.753 48 L CB -0.762 41.355 42.059 0.097 0.000 0.890 48 L HN 0.248 nan 8.230 nan 0.000 0.432 49 D N -1.302 119.205 120.400 0.178 0.000 2.084 49 D HA -0.262 4.377 4.640 -0.001 0.000 0.196 49 D C 2.233 178.660 176.300 0.212 0.000 0.985 49 D CA 1.101 55.197 54.000 0.161 0.000 0.826 49 D CB -0.180 40.701 40.800 0.136 0.000 0.978 49 D HN 0.265 nan 8.370 nan 0.000 0.456 50 F N 1.307 121.337 119.950 0.133 0.000 2.069 50 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 50 F C 2.142 178.027 175.800 0.142 0.000 1.113 50 F CA 2.283 60.367 58.000 0.140 0.000 1.214 50 F CB -0.646 38.466 39.000 0.187 0.000 0.978 50 F HN 0.007 nan 8.300 nan 0.000 0.474 51 A N 0.803 123.734 122.820 0.184 0.000 1.883 51 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 51 A C 2.274 179.858 177.584 -0.001 0.000 1.186 51 A CA 1.842 53.915 52.037 0.060 0.000 0.624 51 A CB -0.887 18.261 19.000 0.245 0.000 0.822 51 A HN 0.385 nan 8.150 nan 0.000 0.444 52 R N 0.102 120.628 120.500 0.043 0.000 2.127 52 R HA -0.106 4.233 4.340 -0.001 0.000 0.238 52 R C 2.048 178.346 176.300 -0.004 0.000 1.134 52 R CA 1.896 58.011 56.100 0.025 0.000 0.975 52 R CB -0.751 29.575 30.300 0.043 0.000 0.865 52 R HN 0.781 nan 8.270 nan 0.000 0.447 53 Q N -0.652 119.133 119.800 -0.025 0.000 2.245 53 Q HA -0.033 4.307 4.340 -0.001 0.000 0.201 53 Q C 1.349 177.295 176.000 -0.090 0.000 0.955 53 Q CA 0.863 56.644 55.803 -0.037 0.000 0.870 53 Q CB 0.259 28.991 28.738 -0.010 0.000 0.945 53 Q HN 0.048 nan 8.270 nan 0.000 0.461 54 K N -0.025 120.268 120.400 -0.179 0.000 2.276 54 K HA 0.163 4.483 4.320 -0.001 0.000 0.198 54 K C 0.602 177.153 176.600 -0.081 0.000 1.052 54 K CA 0.243 56.421 56.287 -0.181 0.000 0.984 54 K CB 0.236 32.515 32.500 -0.368 0.000 0.836 54 K HN 0.128 nan 8.250 nan 0.000 0.490 55 L N 2.910 124.103 121.223 -0.049 0.000 2.380 55 L HA 0.059 4.399 4.340 -0.001 0.000 0.273 55 L C 0.135 177.005 176.870 0.000 0.000 1.138 55 L CA -0.358 54.481 54.840 -0.001 0.000 0.832 55 L CB 0.381 42.457 42.059 0.028 0.000 1.124 55 L HN 0.027 nan 8.230 nan 0.000 0.454 56 D N 1.935 122.337 120.400 0.003 0.000 2.506 56 D HA -0.035 4.604 4.640 -0.001 0.000 0.234 56 D C 0.874 177.180 176.300 0.011 0.000 1.143 56 D CA 0.439 54.441 54.000 0.003 0.000 0.871 56 D CB 1.228 42.027 40.800 -0.002 0.000 1.190 56 D HN 0.687 nan 8.370 nan 0.000 0.459 57 A N 3.701 126.528 122.820 0.012 0.000 1.986 57 A HA -0.274 4.045 4.320 -0.001 0.000 0.220 57 A C 1.848 179.448 177.584 0.027 0.000 1.171 57 A CA 2.064 54.112 52.037 0.020 0.000 0.640 57 A CB -0.459 18.552 19.000 0.018 0.000 0.811 57 A HN 0.704 nan 8.150 nan 0.000 0.451 58 K N -0.529 119.884 120.400 0.022 0.000 2.442 58 K HA 0.101 4.420 4.320 -0.001 0.000 0.198 58 K C 0.206 176.822 176.600 0.026 0.000 1.042 58 K CA 0.685 56.988 56.287 0.027 0.000 0.958 58 K CB -0.345 32.165 32.500 0.017 0.000 0.766 58 K HN 0.457 nan 8.250 nan 0.000 0.474 59 I N 2.231 122.813 120.570 0.021 0.000 2.331 59 I HA 0.212 4.382 4.170 -0.001 0.000 0.292 59 I C 0.551 176.687 176.117 0.031 0.000 0.998 59 I CA -0.900 60.407 61.300 0.011 0.000 1.267 59 I CB 1.486 39.495 38.000 0.016 0.000 1.386 59 I HN 0.178 nan 8.210 nan 0.000 0.476 60 G N 5.313 114.133 108.800 0.034 0.000 2.476 60 G HA2 0.497 4.457 3.960 -0.001 0.000 0.269 60 G HA3 0.497 4.457 3.960 -0.001 0.000 0.269 60 G C -0.596 174.333 174.900 0.049 0.000 1.195 60 G CA -0.266 44.899 45.100 0.108 0.000 0.843 60 G HN 0.368 nan 8.290 nan 0.000 0.545 61 V N 0.588 120.566 119.914 0.107 0.000 2.555 61 V HA 0.744 4.863 4.120 -0.001 0.000 0.302 61 V C 0.369 176.537 176.094 0.123 0.000 1.038 61 V CA -0.586 61.734 62.300 0.034 0.000 0.887 61 V CB 1.342 33.181 31.823 0.027 0.000 0.991 61 V HN 1.130 nan 8.190 nan 0.000 0.434 62 A N 3.338 126.181 122.820 0.039 0.000 2.380 62 A HA 0.965 5.285 4.320 -0.001 0.000 0.315 62 A C -0.155 177.444 177.584 0.024 0.000 1.101 62 A CA -0.404 51.695 52.037 0.103 0.000 0.771 62 A CB 1.647 20.683 19.000 0.060 0.000 1.287 62 A HN 1.291 nan 8.150 nan 0.000 0.436 63 A N 0.433 123.287 122.820 0.056 0.000 2.310 63 A HA 0.519 4.838 4.320 -0.001 0.000 0.299 63 A C 0.523 178.118 177.584 0.018 0.000 1.147 63 A CA -0.440 51.614 52.037 0.028 0.000 0.818 63 A CB 0.374 19.394 19.000 0.032 0.000 1.096 63 A HN 0.885 nan 8.150 nan 0.000 0.495 64 Q N 0.134 119.933 119.800 -0.001 0.000 2.436 64 Q HA -0.020 4.320 4.340 -0.001 0.000 0.209 64 Q C -0.025 175.969 176.000 -0.011 0.000 0.965 64 Q CA 0.749 56.545 55.803 -0.012 0.000 0.910 64 Q CB 0.083 28.802 28.738 -0.032 0.000 0.980 64 Q HN 0.717 nan 8.270 nan 0.000 0.491 65 N N -1.074 117.622 118.700 -0.007 0.000 3.185 65 N HA 0.283 5.022 4.740 -0.001 0.000 0.238 65 N C -1.988 173.527 175.510 0.008 0.000 1.451 65 N CA -0.597 52.449 53.050 -0.007 0.000 0.888 65 N CB 1.413 39.874 38.487 -0.043 0.000 1.413 65 N HN 0.119 nan 8.380 nan 0.000 0.511 66 C N -0.761 118.554 119.300 0.025 0.000 3.306 66 C HA 0.708 5.167 4.460 -0.001 0.000 0.335 66 C C -1.129 173.926 174.990 0.108 0.000 1.382 66 C CA -0.997 58.052 59.018 0.052 0.000 1.254 66 C CB 0.155 27.916 27.740 0.035 0.000 1.555 66 C HN 0.690 nan 8.230 nan 0.000 0.463 67 Y N 1.717 121.990 120.300 -0.045 0.000 2.518 67 Y HA 0.582 5.131 4.550 -0.001 0.000 0.332 67 Y C 1.540 177.412 175.900 -0.048 0.000 1.276 67 Y CA -0.454 57.586 58.100 -0.099 0.000 1.418 67 Y CB 1.133 39.481 38.460 -0.186 0.000 1.527 67 Y HN 0.856 nan 8.280 nan 0.000 0.549 68 K N 0.776 120.670 120.400 -0.844 0.000 2.410 68 K HA 0.406 4.725 4.320 -0.001 0.000 0.200 68 K C -1.139 174.977 176.600 -0.807 0.000 1.023 68 K CA 0.248 56.164 56.287 -0.618 0.000 1.149 68 K CB -0.380 31.704 32.500 -0.692 0.000 0.859 68 K HN 0.254 nan 8.250 nan 0.000 0.514 69 V N -3.849 115.654 119.914 -0.685 0.000 3.087 69 V HA 0.347 4.467 4.120 -0.001 0.000 0.306 69 V C -2.555 173.422 176.094 -0.194 0.000 1.187 69 V CA -2.166 59.762 62.300 -0.620 0.000 0.999 69 V CB 1.991 33.656 31.823 -0.264 0.000 1.049 69 V HN -0.225 nan 8.190 nan 0.000 0.431 70 P HA -0.007 nan 4.420 nan 0.000 0.218 70 P C -0.096 177.269 177.300 0.107 0.000 1.149 70 P CA 1.569 64.745 63.100 0.127 0.000 0.817 70 P CB 0.048 31.814 31.700 0.110 0.000 0.785 71 K N -3.779 116.685 120.400 0.108 0.000 2.617 71 K HA 0.672 4.991 4.320 -0.001 0.000 0.293 71 K C -0.748 175.975 176.600 0.205 0.000 1.034 71 K CA -0.871 55.496 56.287 0.134 0.000 0.884 71 K CB 1.249 33.800 32.500 0.085 0.000 1.541 71 K HN 0.031 nan 8.250 nan 0.000 0.409 72 G N -0.741 108.171 108.800 0.187 0.000 2.361 72 G HA2 0.349 4.308 3.960 -0.001 0.000 0.331 72 G HA3 0.349 4.308 3.960 -0.001 0.000 0.331 72 G C -1.570 173.335 174.900 0.008 0.000 1.324 72 G CA -0.520 44.680 45.100 0.166 0.000 0.984 72 G HN 0.881 nan 8.290 nan 0.000 0.586 73 A N 0.038 122.637 122.820 -0.369 0.000 3.004 73 A HA 0.694 5.013 4.320 -0.001 0.000 0.286 73 A C -0.668 176.369 177.584 -0.911 0.000 1.632 73 A CA -0.092 51.656 52.037 -0.482 0.000 1.339 73 A CB -1.004 17.750 19.000 -0.409 0.000 1.136 73 A HN 1.034 nan 8.150 nan 0.000 0.577 74 F N 0.768 120.670 119.950 -0.081 0.000 2.769 74 F HA 0.203 4.729 4.527 -0.001 0.000 0.358 74 F C 0.671 176.380 175.800 -0.152 0.000 1.285 74 F CA -0.537 57.362 58.000 -0.168 0.000 1.199 74 F CB 0.879 39.702 39.000 -0.295 0.000 1.558 74 F HN 0.210 nan 8.300 nan 0.000 0.583 75 T N 1.285 115.812 114.554 -0.046 0.000 2.866 75 T HA 0.322 4.671 4.350 -0.001 0.000 0.293 75 T C 1.188 175.862 174.700 -0.042 0.000 1.005 75 T CA 1.766 63.841 62.100 -0.042 0.000 1.162 75 T CB 0.386 69.222 68.868 -0.053 0.000 0.968 75 T HN 1.020 nan 8.240 nan 0.000 0.530 76 G N 2.852 111.627 108.800 -0.041 0.000 2.195 76 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.246 76 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.246 76 G C 0.089 174.946 174.900 -0.071 0.000 0.984 76 G CA -0.210 44.856 45.100 -0.057 0.000 0.633 76 G HN 0.619 nan 8.290 nan 0.000 0.525 77 E N 0.281 120.440 120.200 -0.068 0.000 2.267 77 E HA 0.777 5.126 4.350 -0.001 0.000 0.258 77 E C 0.816 177.411 176.600 -0.009 0.000 1.074 77 E CA -0.099 56.257 56.400 -0.073 0.000 0.915 77 E CB 1.699 31.296 29.700 -0.171 0.000 1.186 77 E HN 0.904 nan 8.360 nan 0.000 0.439 78 I N -2.940 117.644 120.570 0.023 0.000 3.095 78 I HA 0.548 4.717 4.170 -0.001 0.000 0.310 78 I C -0.494 175.672 176.117 0.081 0.000 1.196 78 I CA -0.919 60.407 61.300 0.044 0.000 0.985 78 I CB 2.290 40.303 38.000 0.021 0.000 1.250 78 I HN 0.425 nan 8.210 nan 0.000 0.446 79 S N 1.571 117.322 115.700 0.084 0.000 2.648 79 S HA 0.640 5.109 4.470 -0.001 0.000 0.305 79 S C -2.271 172.367 174.600 0.064 0.000 1.094 79 S CA -1.456 56.811 58.200 0.112 0.000 0.983 79 S CB 1.673 64.958 63.200 0.142 0.000 1.101 79 S HN 0.573 nan 8.310 nan 0.000 0.514 80 P HA -0.167 nan 4.420 nan 0.000 0.217 80 P C 1.553 178.826 177.300 -0.045 0.000 1.151 80 P CA 2.220 65.282 63.100 -0.064 0.000 0.849 80 P CB -0.226 31.336 31.700 -0.230 0.000 0.787 81 A N -1.142 121.674 122.820 -0.006 0.000 1.940 81 A HA -0.227 4.092 4.320 -0.001 0.000 0.219 81 A C 2.125 179.715 177.584 0.009 0.000 1.176 81 A CA 2.112 54.151 52.037 0.003 0.000 0.631 81 A CB -1.361 17.659 19.000 0.033 0.000 0.814 81 A HN 0.157 nan 8.150 nan 0.000 0.446 82 M N -0.982 118.631 119.600 0.022 0.000 2.200 82 M HA 0.013 4.492 4.480 -0.001 0.000 0.265 82 M C 2.041 178.349 176.300 0.015 0.000 1.066 82 M CA 1.220 56.532 55.300 0.021 0.000 1.127 82 M CB -0.466 32.151 32.600 0.028 0.000 1.379 82 M HN 0.343 nan 8.290 nan 0.000 0.420 83 I N 0.394 120.970 120.570 0.010 0.000 2.226 83 I HA -0.284 3.886 4.170 -0.001 0.000 0.245 83 I C 2.597 178.713 176.117 -0.001 0.000 1.100 83 I CA 1.355 62.660 61.300 0.008 0.000 1.374 83 I CB -0.371 37.630 38.000 0.003 0.000 1.057 83 I HN 0.284 nan 8.210 nan 0.000 0.413 84 K N 0.837 121.227 120.400 -0.018 0.000 2.097 84 K HA -0.246 4.073 4.320 -0.001 0.000 0.205 84 K C 1.795 178.388 176.600 -0.011 0.000 1.050 84 K CA 1.795 58.066 56.287 -0.028 0.000 0.938 84 K CB -0.076 32.396 32.500 -0.047 0.000 0.718 84 K HN 0.156 nan 8.250 nan 0.000 0.442 85 D N 0.256 120.655 120.400 -0.002 0.000 2.178 85 D HA -0.159 4.480 4.640 -0.001 0.000 0.201 85 D C 1.527 177.835 176.300 0.014 0.000 0.980 85 D CA 0.881 54.885 54.000 0.006 0.000 0.842 85 D CB 0.096 40.902 40.800 0.011 0.000 0.948 85 D HN 0.210 nan 8.370 nan 0.000 0.472 86 I N -0.656 119.925 120.570 0.019 0.000 3.226 86 I HA 0.225 4.394 4.170 -0.001 0.000 0.277 86 I C 1.628 177.762 176.117 0.030 0.000 1.243 86 I CA 0.904 62.223 61.300 0.031 0.000 1.459 86 I CB 0.296 38.320 38.000 0.040 0.000 1.093 86 I HN 0.271 nan 8.210 nan 0.000 0.453 87 G N 0.286 109.097 108.800 0.019 0.000 2.145 87 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.176 87 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.176 87 G C 0.332 175.246 174.900 0.022 0.000 1.013 87 G CA -0.080 45.029 45.100 0.015 0.000 0.689 87 G HN 0.646 nan 8.290 nan 0.000 0.506 88 A N -0.532 122.302 122.820 0.024 0.000 2.295 88 A HA 0.973 5.293 4.320 -0.001 0.000 0.318 88 A C 1.027 178.620 177.584 0.015 0.000 1.134 88 A CA 0.443 52.506 52.037 0.045 0.000 0.827 88 A CB 1.526 20.558 19.000 0.054 0.000 1.136 88 A HN 1.748 nan 8.150 nan 0.000 0.493 89 A N 0.208 123.051 122.820 0.038 0.000 2.508 89 A HA 0.495 4.814 4.320 -0.001 0.000 0.250 89 A C -0.322 177.044 177.584 -0.363 0.000 1.208 89 A CA -0.109 51.840 52.037 -0.146 0.000 0.960 89 A CB 0.135 19.041 19.000 -0.156 0.000 1.099 89 A HN 0.745 nan 8.150 nan 0.000 0.542 90 W N -2.547 118.748 121.300 -0.007 0.000 3.031 90 W HA 0.611 5.270 4.660 -0.001 0.000 0.337 90 W C -0.882 175.626 176.519 -0.019 0.000 1.187 90 W CA -0.727 56.616 57.345 -0.003 0.000 1.166 90 W CB 1.906 31.387 29.460 0.035 0.000 1.437 90 W HN -0.022 nan 8.180 nan 0.000 0.551 91 V N 3.756 123.828 119.914 0.264 0.000 2.777 91 V HA 0.517 4.637 4.120 -0.001 0.000 0.306 91 V C -0.945 175.232 176.094 0.138 0.000 1.112 91 V CA -0.976 61.407 62.300 0.139 0.000 0.917 91 V CB 1.550 33.405 31.823 0.053 0.000 1.018 91 V HN 0.481 nan 8.190 nan 0.000 0.426 92 I N 7.327 127.953 120.570 0.094 0.000 2.352 92 I HA 0.406 4.575 4.170 -0.001 0.000 0.290 92 I C -0.531 175.621 176.117 0.058 0.000 1.036 92 I CA 0.006 61.351 61.300 0.075 0.000 1.336 92 I CB 0.869 38.913 38.000 0.073 0.000 1.407 92 I HN 0.391 nan 8.210 nan 0.000 0.497 93 L N 5.259 126.507 121.223 0.042 0.000 2.431 93 L HA 0.568 4.907 4.340 -0.001 0.000 0.266 93 L C 0.661 177.539 176.870 0.014 0.000 0.978 93 L CA -0.454 54.401 54.840 0.023 0.000 0.822 93 L CB 2.001 44.059 42.059 -0.002 0.000 1.310 93 L HN 0.840 nan 8.230 nan 0.000 0.409 94 G N 0.255 109.067 108.800 0.019 0.000 2.157 94 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.239 94 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.239 94 G C 0.257 175.163 174.900 0.009 0.000 0.982 94 G CA -0.105 44.993 45.100 -0.004 0.000 0.650 94 G HN 0.750 nan 8.290 nan 0.000 0.527 95 H N 2.255 121.307 119.070 -0.031 0.000 3.064 95 H HA 0.103 4.658 4.556 -0.001 0.000 0.329 95 H C -0.490 174.822 175.328 -0.028 0.000 1.020 95 H CA -0.137 55.894 56.048 -0.029 0.000 1.402 95 H CB 1.254 31.008 29.762 -0.013 0.000 1.379 95 H HN 0.144 nan 8.280 nan 0.000 0.594 96 P HA -0.183 nan 4.420 nan 0.000 0.217 96 P C 0.935 178.374 177.300 0.233 0.000 1.148 96 P CA 1.526 64.696 63.100 0.117 0.000 0.834 96 P CB 0.311 32.053 31.700 0.070 0.000 0.783 97 E N -0.647 119.786 120.200 0.389 0.000 2.110 97 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 97 E C 2.231 178.981 176.600 0.250 0.000 0.988 97 E CA 0.813 57.349 56.400 0.227 0.000 0.804 97 E CB -0.179 29.591 29.700 0.116 0.000 0.745 97 E HN 0.098 nan 8.360 nan 0.000 0.458 98 R N 0.635 121.271 120.500 0.227 0.000 2.115 98 R HA 0.005 4.345 4.340 -0.001 0.000 0.226 98 R C 2.127 178.488 176.300 0.102 0.000 1.100 98 R CA 0.969 57.197 56.100 0.214 0.000 0.980 98 R CB -0.438 29.927 30.300 0.108 0.000 0.875 98 R HN 0.198 nan 8.270 nan 0.000 0.445 99 R N -0.566 119.903 120.500 -0.052 0.000 2.066 99 R HA -0.052 4.287 4.340 -0.001 0.000 0.232 99 R C 1.821 177.918 176.300 -0.338 0.000 1.131 99 R CA 1.559 57.496 56.100 -0.272 0.000 0.955 99 R CB -0.263 29.700 30.300 -0.563 0.000 0.851 99 R HN 0.453 nan 8.270 nan 0.000 0.432 100 H N -1.197 117.900 119.070 0.045 0.000 2.553 100 H HA 0.116 4.671 4.556 -0.001 0.000 0.276 100 H C 1.833 177.128 175.328 -0.056 0.000 0.979 100 H CA 0.325 56.374 56.048 0.002 0.000 1.268 100 H CB 0.616 30.379 29.762 0.003 0.000 1.450 100 H HN -0.096 nan 8.280 nan 0.000 0.527 101 V N -0.356 119.539 119.914 -0.032 0.000 2.599 101 V HA -0.079 4.040 4.120 -0.001 0.000 0.245 101 V C 0.790 176.570 176.094 -0.523 0.000 1.046 101 V CA 1.336 63.450 62.300 -0.310 0.000 1.065 101 V CB -0.103 31.442 31.823 -0.465 0.000 0.703 101 V HN 0.299 nan 8.190 nan 0.000 0.464 102 F N 0.282 120.237 119.950 0.009 0.000 2.678 102 F HA 0.516 5.042 4.527 -0.001 0.000 0.305 102 F C 1.747 177.546 175.800 -0.002 0.000 1.090 102 F CA 0.467 58.468 58.000 0.002 0.000 1.272 102 F CB 0.217 39.215 39.000 -0.004 0.000 1.060 102 F HN 0.219 nan 8.300 nan 0.000 0.576 103 G N 0.983 109.841 108.800 0.096 0.000 2.160 103 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.251 103 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.251 103 G C -0.030 174.899 174.900 0.049 0.000 1.008 103 G CA -0.240 44.893 45.100 0.053 0.000 0.724 103 G HN 0.403 nan 8.290 nan 0.000 0.514 104 E N 1.032 121.262 120.200 0.049 0.000 2.344 104 E HA 0.419 4.769 4.350 -0.001 0.000 0.270 104 E C 1.024 177.618 176.600 -0.010 0.000 1.021 104 E CA 0.358 56.775 56.400 0.028 0.000 0.887 104 E CB 0.846 30.566 29.700 0.033 0.000 0.997 104 E HN 0.543 nan 8.360 nan 0.000 0.429 105 S N 2.223 117.922 115.700 -0.002 0.000 2.681 105 S HA 0.121 4.591 4.470 -0.001 0.000 0.270 105 S C 0.639 175.228 174.600 -0.018 0.000 1.209 105 S CA -0.769 57.426 58.200 -0.009 0.000 0.988 105 S CB 1.206 64.408 63.200 0.003 0.000 1.006 105 S HN 0.459 nan 8.310 nan 0.000 0.558 106 D N 0.463 120.853 120.400 -0.017 0.000 2.117 106 D HA -0.129 4.511 4.640 -0.001 0.000 0.198 106 D C 1.769 178.055 176.300 -0.024 0.000 0.982 106 D CA 1.434 55.421 54.000 -0.022 0.000 0.828 106 D CB -0.244 40.546 40.800 -0.016 0.000 0.967 106 D HN 0.856 nan 8.370 nan 0.000 0.464 107 E N 0.606 120.795 120.200 -0.018 0.000 2.070 107 E HA -0.222 4.128 4.350 -0.001 0.000 0.197 107 E C 2.219 178.797 176.600 -0.038 0.000 1.004 107 E CA 0.911 57.297 56.400 -0.023 0.000 0.805 107 E CB -0.077 29.615 29.700 -0.014 0.000 0.744 107 E HN 0.098 nan 8.360 nan 0.000 0.451 108 L N 0.726 121.929 121.223 -0.034 0.000 2.072 108 L HA -0.124 4.216 4.340 -0.001 0.000 0.205 108 L C 2.156 178.992 176.870 -0.057 0.000 1.079 108 L CA 1.300 56.111 54.840 -0.049 0.000 0.752 108 L CB -0.391 41.658 42.059 -0.017 0.000 0.906 108 L HN 0.238 nan 8.230 nan 0.000 0.436 109 I N 0.339 120.885 120.570 -0.041 0.000 2.208 109 I HA -0.210 3.960 4.170 -0.001 0.000 0.245 109 I C 2.619 178.701 176.117 -0.058 0.000 1.097 109 I CA 1.435 62.709 61.300 -0.044 0.000 1.363 109 I CB -2.378 35.599 38.000 -0.038 0.000 1.051 109 I HN 0.402 nan 8.210 nan 0.000 0.413 110 G N 1.418 110.184 108.800 -0.057 0.000 2.476 110 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.218 110 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.218 110 G C 1.445 176.302 174.900 -0.072 0.000 1.164 110 G CA 0.829 45.892 45.100 -0.061 0.000 0.768 110 G HN 0.622 nan 8.290 nan 0.000 0.560 111 Q N 0.111 119.862 119.800 -0.083 0.000 2.245 111 Q HA 0.084 4.424 4.340 -0.001 0.000 0.201 111 Q C 2.228 178.169 176.000 -0.099 0.000 0.955 111 Q CA 0.872 56.616 55.803 -0.098 0.000 0.870 111 Q CB -0.237 28.422 28.738 -0.133 0.000 0.945 111 Q HN 0.386 nan 8.270 nan 0.000 0.461 112 K N 0.907 121.242 120.400 -0.109 0.000 2.057 112 K HA -0.077 4.242 4.320 -0.001 0.000 0.207 112 K C 2.188 178.751 176.600 -0.061 0.000 1.049 112 K CA 1.358 57.595 56.287 -0.084 0.000 0.931 112 K CB -0.102 32.353 32.500 -0.075 0.000 0.714 112 K HN 0.003 nan 8.250 nan 0.000 0.440 113 V N 1.521 121.389 119.914 -0.076 0.000 2.295 113 V HA -0.281 3.838 4.120 -0.001 0.000 0.246 113 V C 2.404 178.430 176.094 -0.113 0.000 1.049 113 V CA 2.120 64.361 62.300 -0.098 0.000 1.024 113 V CB -0.690 31.064 31.823 -0.115 0.000 0.648 113 V HN 0.373 nan 8.190 nan 0.000 0.447 114 A N -1.015 121.748 122.820 -0.094 0.000 1.877 114 A HA -0.306 4.014 4.320 -0.001 0.000 0.216 114 A C 2.256 179.808 177.584 -0.054 0.000 1.186 114 A CA 2.154 54.141 52.037 -0.083 0.000 0.620 114 A CB -0.983 17.980 19.000 -0.062 0.000 0.822 114 A HN 0.737 nan 8.150 nan 0.000 0.443 115 H N -0.348 118.649 119.070 -0.123 0.000 2.321 115 H HA -0.069 4.486 4.556 -0.001 0.000 0.300 115 H C 2.308 177.573 175.328 -0.106 0.000 1.087 115 H CA 1.440 57.418 56.048 -0.117 0.000 1.319 115 H CB -0.062 29.613 29.762 -0.145 0.000 1.379 115 H HN 0.430 nan 8.280 nan 0.000 0.501 116 A N 1.276 123.943 122.820 -0.255 0.000 1.902 116 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 116 A C 2.707 180.145 177.584 -0.243 0.000 1.181 116 A CA 1.326 53.200 52.037 -0.272 0.000 0.623 116 A CB -0.786 18.122 19.000 -0.153 0.000 0.818 116 A HN 0.431 nan 8.150 nan 0.000 0.443 117 L N -0.971 120.132 121.223 -0.199 0.000 2.093 117 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 117 L C 3.066 179.832 176.870 -0.174 0.000 1.085 117 L CA 0.946 55.673 54.840 -0.187 0.000 0.755 117 L CB -0.573 41.377 42.059 -0.182 0.000 0.904 117 L HN 0.419 nan 8.230 nan 0.000 0.435 118 A N -0.419 122.304 122.820 -0.163 0.000 1.933 118 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 118 A C 2.090 179.585 177.584 -0.147 0.000 1.175 118 A CA 1.289 53.251 52.037 -0.124 0.000 0.628 118 A CB -0.307 18.649 19.000 -0.074 0.000 0.814 118 A HN 0.332 nan 8.150 nan 0.000 0.444 119 E N -1.100 118.962 120.200 -0.230 0.000 2.516 119 E HA 0.079 4.428 4.350 -0.001 0.000 0.199 119 E C 1.207 177.707 176.600 -0.167 0.000 1.069 119 E CA 0.701 56.973 56.400 -0.213 0.000 0.876 119 E CB -0.280 29.228 29.700 -0.319 0.000 0.843 119 E HN 0.825 nan 8.360 nan 0.000 0.530 120 G N 1.018 109.717 108.800 -0.168 0.000 2.132 120 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.234 120 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.234 120 G C 0.277 175.057 174.900 -0.201 0.000 0.989 120 G CA 0.230 45.233 45.100 -0.161 0.000 0.676 120 G HN 0.182 nan 8.290 nan 0.000 0.522 121 L N 0.011 121.102 121.223 -0.220 0.000 2.448 121 L HA 0.728 5.068 4.340 -0.001 0.000 0.258 121 L C 1.378 178.039 176.870 -0.349 0.000 1.104 121 L CA -0.475 54.205 54.840 -0.266 0.000 0.800 121 L CB 0.859 42.803 42.059 -0.191 0.000 1.241 121 L HN 0.188 nan 8.230 nan 0.000 0.472 122 G N -0.231 108.231 108.800 -0.562 0.000 2.451 122 G HA2 0.539 4.498 3.960 -0.001 0.000 0.303 122 G HA3 0.539 4.498 3.960 -0.001 0.000 0.303 122 G C -1.169 173.653 174.900 -0.130 0.000 1.166 122 G CA -0.306 44.383 45.100 -0.685 0.000 0.884 122 G HN 0.268 nan 8.290 nan 0.000 0.514 123 V N 1.752 121.718 119.914 0.087 0.000 2.531 123 V HA 0.338 4.457 4.120 -0.001 0.000 0.301 123 V C -0.278 175.949 176.094 0.221 0.000 1.034 123 V CA -0.528 61.857 62.300 0.142 0.000 0.865 123 V CB 1.693 33.500 31.823 -0.027 0.000 0.995 123 V HN 0.618 nan 8.190 nan 0.000 0.424 124 I N 4.675 125.358 120.570 0.187 0.000 2.291 124 I HA 0.578 4.747 4.170 -0.001 0.000 0.290 124 I C 0.527 176.652 176.117 0.013 0.000 1.050 124 I CA -0.189 61.133 61.300 0.038 0.000 1.245 124 I CB 1.282 39.287 38.000 0.009 0.000 1.405 124 I HN 0.664 nan 8.210 nan 0.000 0.478 125 A N 6.422 129.234 122.820 -0.014 0.000 2.260 125 A HA 0.574 4.893 4.320 -0.001 0.000 0.314 125 A C -0.459 177.101 177.584 -0.039 0.000 1.257 125 A CA -0.387 51.634 52.037 -0.026 0.000 0.871 125 A CB 0.434 19.412 19.000 -0.036 0.000 1.166 125 A HN 0.778 nan 8.150 nan 0.000 0.522 126 C N 4.052 123.318 119.300 -0.057 0.000 2.319 126 C HA 0.705 5.164 4.460 -0.001 0.000 0.335 126 C C 0.397 175.339 174.990 -0.081 0.000 1.274 126 C CA -0.626 58.332 59.018 -0.099 0.000 1.806 126 C CB -0.689 26.941 27.740 -0.183 0.000 2.329 126 C HN 0.718 nan 8.230 nan 0.000 0.524 127 I N 0.862 121.397 120.570 -0.057 0.000 2.846 127 I HA 1.011 5.180 4.170 -0.001 0.000 0.307 127 I C -0.052 176.056 176.117 -0.015 0.000 1.053 127 I CA -0.500 60.793 61.300 -0.011 0.000 1.050 127 I CB 2.162 40.183 38.000 0.036 0.000 1.239 127 I HN 0.774 nan 8.210 nan 0.000 0.439 128 G N 3.240 112.050 108.800 0.017 0.000 2.498 128 G HA2 0.363 4.322 3.960 -0.001 0.000 0.301 128 G HA3 0.363 4.322 3.960 -0.001 0.000 0.301 128 G C -1.633 173.301 174.900 0.055 0.000 1.577 128 G CA -0.584 44.492 45.100 -0.041 0.000 0.868 128 G HN 0.912 nan 8.290 nan 0.000 0.599 129 E N 1.456 121.720 120.200 0.107 0.000 2.250 129 E HA 0.599 4.949 4.350 -0.001 0.000 0.269 129 E C -0.432 176.245 176.600 0.129 0.000 1.018 129 E CA -0.534 55.948 56.400 0.137 0.000 0.873 129 E CB 2.078 31.891 29.700 0.189 0.000 1.134 129 E HN 0.310 nan 8.360 nan 0.000 0.403 130 K N 0.425 120.885 120.400 0.100 0.000 2.127 130 K HA 0.176 4.495 4.320 -0.001 0.000 0.240 130 K C 0.967 177.700 176.600 0.223 0.000 1.024 130 K CA -0.596 55.742 56.287 0.086 0.000 0.918 130 K CB 0.554 33.019 32.500 -0.059 0.000 1.108 130 K HN 0.340 nan 8.250 nan 0.000 0.485 131 L N 1.898 123.257 121.223 0.227 0.000 2.046 131 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 131 L C 1.547 178.421 176.870 0.007 0.000 1.077 131 L CA 1.939 56.847 54.840 0.114 0.000 0.747 131 L CB -0.658 41.432 42.059 0.052 0.000 0.896 131 L HN 0.870 nan 8.230 nan 0.000 0.432 132 D N -1.090 119.317 120.400 0.012 0.000 2.182 132 D HA -0.267 4.372 4.640 -0.001 0.000 0.201 132 D C 1.571 177.874 176.300 0.005 0.000 0.986 132 D CA 1.663 55.660 54.000 -0.005 0.000 0.847 132 D CB -0.335 40.462 40.800 -0.005 0.000 0.942 132 D HN 0.610 nan 8.370 nan 0.000 0.467 133 E N 0.429 120.646 120.200 0.029 0.000 2.112 133 E HA -0.093 4.257 4.350 -0.001 0.000 0.190 133 E C 2.373 178.995 176.600 0.036 0.000 0.979 133 E CA 0.272 56.693 56.400 0.036 0.000 0.814 133 E CB -0.002 29.732 29.700 0.056 0.000 0.762 133 E HN 0.227 nan 8.360 nan 0.000 0.460 134 R N 1.508 122.039 120.500 0.052 0.000 2.066 134 R HA -0.145 4.195 4.340 -0.001 0.000 0.232 134 R C 1.943 178.221 176.300 -0.037 0.000 1.131 134 R CA 1.475 57.591 56.100 0.027 0.000 0.955 134 R CB 0.047 30.356 30.300 0.016 0.000 0.851 134 R HN 0.108 nan 8.270 nan 0.000 0.432 135 E N -0.234 119.925 120.200 -0.068 0.000 2.153 135 E HA -0.169 4.180 4.350 -0.001 0.000 0.194 135 E C 1.580 178.157 176.600 -0.039 0.000 0.988 135 E CA 1.091 57.449 56.400 -0.069 0.000 0.811 135 E CB -0.027 29.627 29.700 -0.077 0.000 0.746 135 E HN 0.472 nan 8.360 nan 0.000 0.466 136 A N 0.061 122.868 122.820 -0.022 0.000 2.238 136 A HA 0.225 4.544 4.320 -0.001 0.000 0.208 136 A C 1.750 179.328 177.584 -0.009 0.000 1.177 136 A CA 0.850 52.879 52.037 -0.012 0.000 0.804 136 A CB -0.217 18.780 19.000 -0.004 0.000 0.823 136 A HN 0.340 nan 8.150 nan 0.000 0.482 137 G N -0.142 108.652 108.800 -0.011 0.000 2.157 137 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.248 137 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.248 137 G C 0.637 175.531 174.900 -0.010 0.000 0.979 137 G CA 0.419 45.513 45.100 -0.010 0.000 0.650 137 G HN 1.321 nan 8.290 nan 0.000 0.529 138 I N -1.851 118.717 120.570 -0.003 0.000 3.884 138 I HA 0.359 4.529 4.170 -0.001 0.000 0.330 138 I C 1.656 177.761 176.117 -0.020 0.000 1.451 138 I CA 0.493 61.785 61.300 -0.013 0.000 1.165 138 I CB -0.285 37.714 38.000 -0.002 0.000 1.097 138 I HN -0.090 nan 8.210 nan 0.000 0.404 139 T N 0.983 115.535 114.554 -0.003 0.000 2.685 139 T HA -0.268 4.082 4.350 -0.001 0.000 0.268 139 T C 1.623 176.267 174.700 -0.093 0.000 1.034 139 T CA 2.439 64.549 62.100 0.016 0.000 1.149 139 T CB -0.182 68.727 68.868 0.069 0.000 0.860 139 T HN 0.626 nan 8.240 nan 0.000 0.449 140 E N 0.152 120.230 120.200 -0.204 0.000 2.107 140 E HA -0.136 4.213 4.350 -0.001 0.000 0.191 140 E C 2.221 178.503 176.600 -0.529 0.000 0.982 140 E CA 0.897 56.993 56.400 -0.507 0.000 0.809 140 E CB 0.039 29.435 29.700 -0.507 0.000 0.756 140 E HN 0.163 nan 8.360 nan 0.000 0.459 141 K N 0.132 120.396 120.400 -0.227 0.000 2.025 141 K HA -0.076 4.243 4.320 -0.001 0.000 0.207 141 K C 1.904 178.478 176.600 -0.043 0.000 1.049 141 K CA 1.149 57.379 56.287 -0.096 0.000 0.933 141 K CB -0.524 31.964 32.500 -0.020 0.000 0.714 141 K HN -0.002 nan 8.250 nan 0.000 0.438 142 V N 0.164 120.059 119.914 -0.032 0.000 2.282 142 V HA -0.241 3.878 4.120 -0.001 0.000 0.249 142 V C 2.212 178.310 176.094 0.007 0.000 1.057 142 V CA 1.955 64.260 62.300 0.009 0.000 1.032 142 V CB -0.367 31.477 31.823 0.035 0.000 0.645 142 V HN 0.147 nan 8.190 nan 0.000 0.447 143 V N -1.294 118.610 119.914 -0.017 0.000 2.719 143 V HA -0.088 4.032 4.120 -0.001 0.000 0.252 143 V C 2.168 178.278 176.094 0.027 0.000 1.065 143 V CA 1.221 63.532 62.300 0.018 0.000 1.086 143 V CB -0.598 31.253 31.823 0.046 0.000 0.700 143 V HN 0.389 nan 8.190 nan 0.000 0.467 144 F N 0.988 120.826 119.950 -0.186 0.000 2.163 144 F HA -0.029 4.497 4.527 -0.001 0.000 0.297 144 F C 2.416 177.990 175.800 -0.376 0.000 1.094 144 F CA 0.839 58.595 58.000 -0.407 0.000 1.290 144 F CB -0.915 37.992 39.000 -0.155 0.000 1.017 144 F HN 0.269 nan 8.300 nan 0.000 0.483 145 E N -0.080 120.134 120.200 0.024 0.000 2.070 145 E HA -0.266 4.083 4.350 -0.001 0.000 0.197 145 E C 2.115 178.676 176.600 -0.065 0.000 1.004 145 E CA 1.580 57.975 56.400 -0.008 0.000 0.805 145 E CB -0.248 29.466 29.700 0.023 0.000 0.744 145 E HN 0.519 nan 8.360 nan 0.000 0.451 146 Q N -0.489 119.273 119.800 -0.063 0.000 2.119 146 Q HA -0.115 4.225 4.340 -0.001 0.000 0.201 146 Q C 2.368 178.290 176.000 -0.130 0.000 0.972 146 Q CA 1.744 57.505 55.803 -0.069 0.000 0.847 146 Q CB -0.035 28.684 28.738 -0.032 0.000 0.903 146 Q HN 0.338 nan 8.270 nan 0.000 0.433 147 T N -1.725 112.679 114.554 -0.250 0.000 3.067 147 T HA 0.011 4.360 4.350 -0.001 0.000 0.261 147 T C 1.655 176.117 174.700 -0.397 0.000 1.110 147 T CA 0.488 62.403 62.100 -0.308 0.000 1.113 147 T CB 0.116 68.749 68.868 -0.391 0.000 0.917 147 T HN 0.066 nan 8.240 nan 0.000 0.499 148 K N 1.012 121.138 120.400 -0.455 0.000 2.026 148 K HA 0.116 4.435 4.320 -0.001 0.000 0.208 148 K C 2.598 179.185 176.600 -0.022 0.000 1.048 148 K CA 1.170 57.358 56.287 -0.165 0.000 0.929 148 K CB -0.604 31.871 32.500 -0.041 0.000 0.713 148 K HN 0.416 nan 8.250 nan 0.000 0.439 149 A N 0.758 123.548 122.820 -0.050 0.000 1.972 149 A HA -0.139 4.180 4.320 -0.001 0.000 0.219 149 A C 2.005 179.570 177.584 -0.031 0.000 1.169 149 A CA 1.374 53.395 52.037 -0.026 0.000 0.635 149 A CB -0.460 18.520 19.000 -0.032 0.000 0.810 149 A HN 0.318 nan 8.150 nan 0.000 0.446 150 I N -0.765 119.778 120.570 -0.045 0.000 2.235 150 I HA -0.140 4.029 4.170 -0.001 0.000 0.241 150 I C 2.938 179.030 176.117 -0.043 0.000 1.085 150 I CA 0.903 62.169 61.300 -0.057 0.000 1.378 150 I CB -0.316 37.650 38.000 -0.058 0.000 1.076 150 I HN 0.296 nan 8.210 nan 0.000 0.415 151 A N 0.297 123.167 122.820 0.084 0.000 1.940 151 A HA -0.261 4.058 4.320 -0.001 0.000 0.219 151 A C 1.909 179.599 177.584 0.177 0.000 1.176 151 A CA 2.069 54.273 52.037 0.279 0.000 0.631 151 A CB -0.655 18.717 19.000 0.621 0.000 0.814 151 A HN 0.367 nan 8.150 nan 0.000 0.446 152 D N 0.208 120.681 120.400 0.122 0.000 2.221 152 D HA -0.098 4.541 4.640 -0.001 0.000 0.204 152 D C 0.929 177.239 176.300 0.016 0.000 0.982 152 D CA 0.931 54.978 54.000 0.078 0.000 0.857 152 D CB -0.232 40.602 40.800 0.058 0.000 0.934 152 D HN 0.440 nan 8.370 nan 0.000 0.475 153 N N -0.024 118.656 118.700 -0.034 0.000 2.270 153 N HA 0.022 4.761 4.740 -0.001 0.000 0.198 153 N C -0.418 175.003 175.510 -0.148 0.000 1.117 153 N CA 0.057 53.060 53.050 -0.078 0.000 0.845 153 N CB 1.677 40.114 38.487 -0.082 0.000 0.980 153 N HN -0.013 nan 8.380 nan 0.000 0.486 154 V N 1.879 121.674 119.914 -0.199 0.000 2.347 154 V HA 0.217 4.336 4.120 -0.001 0.000 0.280 154 V C 0.921 176.868 176.094 -0.245 0.000 1.021 154 V CA -0.508 61.556 62.300 -0.394 0.000 0.847 154 V CB 2.055 33.293 31.823 -0.976 0.000 0.990 154 V HN -0.073 nan 8.190 nan 0.000 0.444 155 K N 2.361 122.644 120.400 -0.195 0.000 2.056 155 K HA 0.118 4.438 4.320 -0.001 0.000 0.205 155 K C 0.473 177.050 176.600 -0.039 0.000 1.035 155 K CA 0.630 56.872 56.287 -0.075 0.000 0.955 155 K CB 0.110 32.574 32.500 -0.060 0.000 0.769 155 K HN 0.711 nan 8.250 nan 0.000 0.447 156 D N -0.414 119.932 120.400 -0.090 0.000 2.412 156 D HA 0.096 4.736 4.640 -0.001 0.000 0.224 156 D C 0.085 176.346 176.300 -0.066 0.000 1.093 156 D CA -0.428 53.561 54.000 -0.018 0.000 0.850 156 D CB 0.315 41.098 40.800 -0.028 0.000 1.046 156 D HN 0.004 nan 8.370 nan 0.000 0.507 157 W N 2.301 123.596 121.300 -0.008 0.000 2.721 157 W HA -0.073 4.586 4.660 -0.001 0.000 0.245 157 W C 2.408 178.923 176.519 -0.007 0.000 1.276 157 W CA 0.696 58.039 57.345 -0.003 0.000 1.342 157 W CB -0.085 29.381 29.460 0.010 0.000 1.135 157 W HN 0.521 nan 8.180 nan 0.000 0.654 158 S N -0.472 115.321 115.700 0.154 0.000 2.469 158 S HA -0.117 4.352 4.470 -0.001 0.000 0.238 158 S C 1.582 176.212 174.600 0.050 0.000 0.998 158 S CA 0.866 59.125 58.200 0.098 0.000 0.957 158 S CB -0.125 63.109 63.200 0.056 0.000 0.764 158 S HN 0.067 nan 8.310 nan 0.000 0.514 159 K N 1.034 121.426 120.400 -0.012 0.000 2.399 159 K HA 0.411 4.731 4.320 -0.001 0.000 0.204 159 K C -0.600 175.973 176.600 -0.044 0.000 1.023 159 K CA -0.019 56.209 56.287 -0.098 0.000 1.127 159 K CB 0.927 33.310 32.500 -0.195 0.000 0.856 159 K HN 0.289 nan 8.250 nan 0.000 0.514 160 V N 1.353 121.285 119.914 0.030 0.000 2.513 160 V HA 0.363 4.483 4.120 -0.001 0.000 0.299 160 V C -0.168 175.990 176.094 0.107 0.000 1.035 160 V CA -0.907 61.417 62.300 0.040 0.000 0.889 160 V CB 2.259 34.004 31.823 -0.130 0.000 0.988 160 V HN -0.260 nan 8.190 nan 0.000 0.440 161 V N 6.037 125.969 119.914 0.029 0.000 2.487 161 V HA 0.471 4.591 4.120 -0.001 0.000 0.298 161 V C -0.277 175.775 176.094 -0.070 0.000 1.028 161 V CA -0.522 61.695 62.300 -0.139 0.000 0.860 161 V CB 1.838 33.309 31.823 -0.587 0.000 0.991 161 V HN 0.650 nan 8.190 nan 0.000 0.427 162 L N 4.233 125.446 121.223 -0.017 0.000 2.312 162 L HA 0.744 5.083 4.340 -0.001 0.000 0.281 162 L C 0.432 177.271 176.870 -0.053 0.000 1.070 162 L CA -0.106 54.733 54.840 -0.002 0.000 0.805 162 L CB 1.439 43.528 42.059 0.049 0.000 1.174 162 L HN 0.742 nan 8.230 nan 0.000 0.434 163 A N 3.374 126.164 122.820 -0.049 0.000 2.293 163 A HA 0.346 4.666 4.320 -0.001 0.000 0.312 163 A C -1.191 176.371 177.584 -0.037 0.000 1.309 163 A CA -0.418 51.586 52.037 -0.054 0.000 0.839 163 A CB 0.265 19.216 19.000 -0.082 0.000 1.155 163 A HN 0.557 nan 8.150 nan 0.000 0.501 164 Y N 2.305 122.519 120.300 -0.143 0.000 2.480 164 Y HA 0.368 4.918 4.550 -0.000 0.000 0.341 164 Y C 0.026 175.841 175.900 -0.142 0.000 1.031 164 Y CA -0.018 58.020 58.100 -0.104 0.000 1.295 164 Y CB 0.530 38.950 38.460 -0.067 0.000 1.162 164 Y HN 0.662 nan 8.280 nan 0.000 0.523 165 E N 9.111 128.893 120.200 -0.698 0.000 2.914 165 E HA 0.193 4.542 4.350 -0.001 0.000 0.246 165 E C -2.756 173.382 176.600 -0.769 0.000 1.146 165 E CA -2.122 53.833 56.400 -0.742 0.000 0.803 165 E CB 0.863 30.246 29.700 -0.528 0.000 1.409 165 E HN 0.501 nan 8.360 nan 0.000 0.392 166 P HA -0.059 nan 4.420 nan 0.000 0.265 166 P C 1.031 177.882 177.300 -0.749 0.000 1.193 166 P CA 0.064 62.652 63.100 -0.854 0.000 0.765 166 P CB 1.521 32.589 31.700 -1.055 0.000 0.823 167 V N 3.871 123.525 119.914 -0.433 0.000 2.515 167 V HA -0.165 3.954 4.120 -0.001 0.000 0.250 167 V C 2.220 178.207 176.094 -0.179 0.000 1.058 167 V CA 1.641 63.803 62.300 -0.230 0.000 1.064 167 V CB -1.361 30.397 31.823 -0.107 0.000 0.675 167 V HN 0.713 nan 8.190 nan 0.000 0.461 168 W N 0.524 121.802 121.300 -0.037 0.000 2.611 168 W HA 0.154 4.813 4.660 -0.002 0.000 0.251 168 W C 1.656 178.177 176.519 0.002 0.000 1.265 168 W CA 0.781 58.117 57.345 -0.016 0.000 1.295 168 W CB -0.701 28.758 29.460 -0.003 0.000 1.129 168 W HN 0.321 nan 8.180 nan 0.000 0.630 169 A N 0.683 123.306 122.820 -0.328 0.000 2.343 169 A HA 0.238 4.558 4.320 -0.001 0.000 0.223 169 A C 0.719 178.211 177.584 -0.152 0.000 1.214 169 A CA -0.109 51.795 52.037 -0.221 0.000 0.900 169 A CB -0.227 18.474 19.000 -0.500 0.000 0.942 169 A HN 0.046 nan 8.150 nan 0.000 0.507 170 I N 1.047 121.522 120.570 -0.158 0.000 2.363 170 I HA 0.316 4.485 4.170 -0.001 0.000 0.292 170 I C 1.550 177.654 176.117 -0.021 0.000 1.075 170 I CA 1.153 62.397 61.300 -0.093 0.000 1.333 170 I CB -0.531 37.427 38.000 -0.071 0.000 1.415 170 I HN 0.445 nan 8.210 nan 0.000 0.502 171 G N 5.103 113.897 108.800 -0.010 0.000 2.196 171 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.268 171 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.268 171 G C 1.013 175.924 174.900 0.019 0.000 0.975 171 G CA 1.061 46.166 45.100 0.008 0.000 0.648 171 G HN 0.636 nan 8.290 nan 0.000 0.538 172 T N -2.863 111.708 114.554 0.030 0.000 2.942 172 T HA 0.382 4.731 4.350 -0.001 0.000 0.265 172 T C 2.568 177.300 174.700 0.054 0.000 1.062 172 T CA 1.952 64.082 62.100 0.050 0.000 1.139 172 T CB 0.049 68.966 68.868 0.082 0.000 0.883 172 T HN 2.197 nan 8.240 nan 0.000 0.468 173 G N 1.119 109.952 108.800 0.055 0.000 2.195 173 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.224 173 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.224 173 G C 0.185 175.136 174.900 0.085 0.000 0.990 173 G CA 0.070 45.204 45.100 0.057 0.000 0.639 173 G HN 0.659 nan 8.290 nan 0.000 0.514 174 K N 2.534 123.009 120.400 0.125 0.000 2.222 174 K HA 0.366 4.685 4.320 -0.001 0.000 0.243 174 K C 0.295 177.045 176.600 0.250 0.000 1.160 174 K CA 0.078 56.479 56.287 0.191 0.000 1.090 174 K CB -0.446 32.208 32.500 0.255 0.000 1.694 174 K HN 0.294 nan 8.250 nan 0.000 0.361 175 T N 1.413 116.077 114.554 0.185 0.000 2.932 175 T HA 0.063 4.412 4.350 -0.001 0.000 0.312 175 T C 0.454 175.316 174.700 0.271 0.000 1.071 175 T CA -0.373 61.846 62.100 0.200 0.000 1.128 175 T CB 1.036 69.983 68.868 0.132 0.000 0.984 175 T HN 0.529 nan 8.240 nan 0.000 0.549 176 A N 3.039 126.008 122.820 0.248 0.000 2.531 176 A HA 0.425 4.744 4.320 -0.001 0.000 0.236 176 A C 1.162 178.786 177.584 0.066 0.000 1.062 176 A CA -0.403 51.776 52.037 0.237 0.000 0.760 176 A CB -0.322 18.673 19.000 -0.009 0.000 0.995 176 A HN 0.973 nan 8.150 nan 0.000 0.501 177 T N 0.385 114.997 114.554 0.097 0.000 2.813 177 T HA 0.347 4.697 4.350 -0.001 0.000 0.297 177 T C -1.852 172.823 174.700 -0.042 0.000 1.036 177 T CA -0.961 61.154 62.100 0.024 0.000 1.044 177 T CB 0.447 69.335 68.868 0.034 0.000 0.993 177 T HN 0.354 nan 8.240 nan 0.000 0.535 178 P HA -0.047 nan 4.420 nan 0.000 0.220 178 P C 1.448 178.702 177.300 -0.075 0.000 1.148 178 P CA 0.911 63.963 63.100 -0.080 0.000 0.803 178 P CB 0.045 31.714 31.700 -0.052 0.000 0.782 179 Q N -0.622 119.153 119.800 -0.042 0.000 2.049 179 Q HA -0.115 4.224 4.340 -0.001 0.000 0.198 179 Q C 2.316 178.313 176.000 -0.006 0.000 0.971 179 Q CA 1.382 57.167 55.803 -0.030 0.000 0.833 179 Q CB -0.879 27.849 28.738 -0.016 0.000 0.896 179 Q HN 0.342 nan 8.270 nan 0.000 0.434 180 Q N 0.036 119.854 119.800 0.030 0.000 2.077 180 Q HA -0.207 4.133 4.340 -0.001 0.000 0.206 180 Q C 2.120 178.175 176.000 0.092 0.000 0.989 180 Q CA 1.550 57.410 55.803 0.095 0.000 0.853 180 Q CB -0.355 28.498 28.738 0.192 0.000 0.907 180 Q HN 0.454 nan 8.270 nan 0.000 0.418 181 A N 0.693 123.519 122.820 0.011 0.000 1.883 181 A HA -0.293 4.026 4.320 -0.001 0.000 0.217 181 A C 2.037 179.563 177.584 -0.097 0.000 1.186 181 A CA 1.821 53.837 52.037 -0.036 0.000 0.624 181 A CB -0.678 18.125 19.000 -0.330 0.000 0.822 181 A HN 0.309 nan 8.150 nan 0.000 0.444 182 Q N 0.494 120.218 119.800 -0.127 0.000 2.096 182 Q HA -0.232 4.107 4.340 -0.001 0.000 0.204 182 Q C 2.025 178.024 176.000 -0.002 0.000 0.982 182 Q CA 2.463 58.210 55.803 -0.093 0.000 0.850 182 Q CB -0.424 28.262 28.738 -0.087 0.000 0.901 182 Q HN 0.826 nan 8.270 nan 0.000 0.422 183 E N -0.516 119.688 120.200 0.006 0.000 2.072 183 E HA -0.159 4.190 4.350 -0.001 0.000 0.191 183 E C 1.895 178.509 176.600 0.024 0.000 0.985 183 E CA 1.882 58.295 56.400 0.022 0.000 0.801 183 E CB -0.363 29.349 29.700 0.020 0.000 0.750 183 E HN 0.341 nan 8.360 nan 0.000 0.452 184 V N -0.088 119.814 119.914 -0.019 0.000 2.535 184 V HA -0.119 4.001 4.120 -0.001 0.000 0.246 184 V C 2.180 178.258 176.094 -0.026 0.000 1.045 184 V CA 1.593 63.829 62.300 -0.107 0.000 1.058 184 V CB -0.849 30.715 31.823 -0.433 0.000 0.689 184 V HN 0.313 nan 8.190 nan 0.000 0.461 185 H N 1.202 120.195 119.070 -0.128 0.000 2.460 185 H HA -0.159 4.396 4.556 -0.001 0.000 0.297 185 H C 2.283 177.627 175.328 0.026 0.000 1.103 185 H CA 2.004 58.035 56.048 -0.028 0.000 1.292 185 H CB 0.225 30.000 29.762 0.022 0.000 1.376 185 H HN 0.815 nan 8.280 nan 0.000 0.531 186 E N 1.090 121.380 120.200 0.151 0.000 2.318 186 E HA -0.042 4.307 4.350 -0.001 0.000 0.193 186 E C 1.717 178.395 176.600 0.131 0.000 0.998 186 E CA 0.076 56.549 56.400 0.122 0.000 0.859 186 E CB 0.073 29.831 29.700 0.097 0.000 0.812 186 E HN 0.289 nan 8.360 nan 0.000 0.492 187 K N 1.085 121.578 120.400 0.155 0.000 2.025 187 K HA -0.047 4.272 4.320 -0.001 0.000 0.207 187 K C 2.271 179.079 176.600 0.346 0.000 1.049 187 K CA 1.304 57.751 56.287 0.267 0.000 0.933 187 K CB -0.174 32.484 32.500 0.263 0.000 0.714 187 K HN 0.170 nan 8.250 nan 0.000 0.438 188 L N 0.426 121.808 121.223 0.264 0.000 2.042 188 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 188 L C 2.685 179.651 176.870 0.159 0.000 1.076 188 L CA 1.304 56.272 54.840 0.213 0.000 0.749 188 L CB -0.458 41.640 42.059 0.066 0.000 0.893 188 L HN 0.185 nan 8.230 nan 0.000 0.432 189 R N 0.207 120.771 120.500 0.107 0.000 2.120 189 R HA -0.122 4.218 4.340 -0.001 0.000 0.234 189 R C 2.301 178.622 176.300 0.034 0.000 1.123 189 R CA 1.274 57.408 56.100 0.056 0.000 0.975 189 R CB -0.383 29.951 30.300 0.057 0.000 0.866 189 R HN 0.409 nan 8.270 nan 0.000 0.446 190 G N -0.289 108.552 108.800 0.069 0.000 2.404 190 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.215 190 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.215 190 G C 1.124 175.989 174.900 -0.058 0.000 1.174 190 G CA 0.613 45.724 45.100 0.019 0.000 0.780 190 G HN 0.529 nan 8.290 nan 0.000 0.537 191 W N 1.281 122.474 121.300 -0.179 0.000 2.317 191 W HA -0.082 4.578 4.660 -0.000 0.000 0.318 191 W C 2.393 178.834 176.519 -0.131 0.000 1.227 191 W CA 1.537 58.711 57.345 -0.284 0.000 1.269 191 W CB -0.314 28.782 29.460 -0.606 0.000 1.155 191 W HN 0.093 nan 8.180 nan 0.000 0.484 192 L N 0.575 121.859 121.223 0.103 0.000 2.187 192 L HA -0.228 4.112 4.340 -0.001 0.000 0.213 192 L C 2.460 179.182 176.870 -0.246 0.000 1.100 192 L CA 1.811 56.605 54.840 -0.075 0.000 0.765 192 L CB -0.941 41.054 42.059 -0.107 0.000 0.904 192 L HN 0.080 nan 8.230 nan 0.000 0.437 193 K N -0.038 120.231 120.400 -0.219 0.000 2.137 193 K HA -0.110 4.209 4.320 -0.001 0.000 0.202 193 K C 2.132 178.552 176.600 -0.300 0.000 1.052 193 K CA 1.533 57.689 56.287 -0.218 0.000 0.961 193 K CB 0.128 32.538 32.500 -0.150 0.000 0.741 193 K HN 0.344 nan 8.250 nan 0.000 0.452 194 T N -2.295 112.000 114.554 -0.432 0.000 2.896 194 T HA -0.066 4.284 4.350 -0.001 0.000 0.263 194 T C 1.447 175.684 174.700 -0.772 0.000 1.050 194 T CA 1.164 62.899 62.100 -0.608 0.000 1.140 194 T CB -0.358 68.051 68.868 -0.766 0.000 0.877 194 T HN 0.367 nan 8.240 nan 0.000 0.457 195 H N -0.465 118.203 119.070 -0.670 0.000 2.582 195 H HA 0.442 4.997 4.556 -0.001 0.000 0.269 195 H C 1.762 176.833 175.328 -0.428 0.000 0.962 195 H CA 0.422 56.047 56.048 -0.704 0.000 1.230 195 H CB 0.629 29.505 29.762 -1.477 0.000 1.445 195 H HN 0.198 nan 8.280 nan 0.000 0.528 196 V N -0.996 118.755 119.914 -0.271 0.000 3.430 196 V HA 0.235 4.354 4.120 -0.001 0.000 0.211 196 V C 0.280 176.271 176.094 -0.171 0.000 1.173 196 V CA 0.647 62.846 62.300 -0.169 0.000 1.310 196 V CB 0.724 32.396 31.823 -0.253 0.000 1.361 196 V HN 0.401 nan 8.190 nan 0.000 0.512 197 S N -1.202 114.372 115.700 -0.210 0.000 2.622 197 S HA 0.210 4.679 4.470 -0.001 0.000 0.275 197 S C -0.091 174.410 174.600 -0.166 0.000 1.112 197 S CA 0.082 58.184 58.200 -0.164 0.000 0.837 197 S CB 1.335 64.466 63.200 -0.117 0.000 1.082 197 S HN 0.262 nan 8.310 nan 0.000 0.456 198 D N 1.396 121.719 120.400 -0.128 0.000 2.123 198 D HA -0.054 4.585 4.640 -0.001 0.000 0.196 198 D C 2.014 178.258 176.300 -0.094 0.000 0.992 198 D CA 2.275 56.211 54.000 -0.106 0.000 0.833 198 D CB -0.446 40.304 40.800 -0.083 0.000 0.954 198 D HN 0.769 nan 8.370 nan 0.000 0.455 199 A N -0.253 122.516 122.820 -0.085 0.000 1.969 199 A HA -0.054 4.265 4.320 -0.001 0.000 0.218 199 A C 2.554 180.088 177.584 -0.082 0.000 1.169 199 A CA 1.353 53.350 52.037 -0.065 0.000 0.635 199 A CB -0.564 18.408 19.000 -0.045 0.000 0.810 199 A HN 0.214 nan 8.150 nan 0.000 0.445 200 V N -0.270 119.558 119.914 -0.143 0.000 2.379 200 V HA -0.183 3.936 4.120 -0.001 0.000 0.245 200 V C 3.048 179.006 176.094 -0.227 0.000 1.044 200 V CA 1.714 63.876 62.300 -0.230 0.000 1.036 200 V CB -1.093 30.452 31.823 -0.463 0.000 0.664 200 V HN 0.590 nan 8.190 nan 0.000 0.453 201 A N -0.714 121.982 122.820 -0.206 0.000 1.940 201 A HA -0.250 4.069 4.320 -0.001 0.000 0.219 201 A C 2.113 179.650 177.584 -0.077 0.000 1.176 201 A CA 1.650 53.600 52.037 -0.145 0.000 0.631 201 A CB -0.362 18.565 19.000 -0.121 0.000 0.814 201 A HN 0.540 nan 8.150 nan 0.000 0.446 202 Q N -0.288 119.475 119.800 -0.062 0.000 2.389 202 Q HA -0.008 4.332 4.340 -0.001 0.000 0.204 202 Q C 1.897 177.892 176.000 -0.009 0.000 0.944 202 Q CA 1.396 57.182 55.803 -0.028 0.000 0.908 202 Q CB -0.100 28.623 28.738 -0.025 0.000 1.002 202 Q HN 0.810 nan 8.270 nan 0.000 0.493 203 S N -1.541 114.152 115.700 -0.012 0.000 2.559 203 S HA 0.152 4.621 4.470 -0.001 0.000 0.226 203 S C 0.687 175.306 174.600 0.031 0.000 1.000 203 S CA -0.454 57.756 58.200 0.017 0.000 0.948 203 S CB 0.306 63.521 63.200 0.025 0.000 0.870 203 S HN -0.030 nan 8.310 nan 0.000 0.497 204 T N 3.822 118.384 114.554 0.012 0.000 2.749 204 T HA 0.427 4.777 4.350 -0.001 0.000 0.295 204 T C -0.155 174.562 174.700 0.028 0.000 0.936 204 T CA -0.400 61.726 62.100 0.044 0.000 1.060 204 T CB 0.588 69.479 68.868 0.039 0.000 0.904 204 T HN 0.161 nan 8.240 nan 0.000 0.500 205 R N 2.698 123.205 120.500 0.011 0.000 2.401 205 R HA 0.346 4.686 4.340 -0.001 0.000 0.299 205 R C -0.143 176.138 176.300 -0.032 0.000 1.064 205 R CA 0.034 56.125 56.100 -0.016 0.000 1.000 205 R CB -0.066 30.188 30.300 -0.078 0.000 0.973 205 R HN 0.602 nan 8.270 nan 0.000 0.438 206 I N 5.634 126.210 120.570 0.009 0.000 2.355 206 I HA 0.337 4.507 4.170 -0.001 0.000 0.288 206 I C 0.194 176.348 176.117 0.062 0.000 0.999 206 I CA -0.725 60.557 61.300 -0.029 0.000 1.163 206 I CB 0.785 38.735 38.000 -0.083 0.000 1.316 206 I HN 0.549 nan 8.210 nan 0.000 0.454 207 I N 3.564 124.156 120.570 0.038 0.000 2.750 207 I HA 0.573 4.743 4.170 -0.001 0.000 0.308 207 I C -1.262 175.035 176.117 0.299 0.000 1.016 207 I CA -0.814 60.570 61.300 0.139 0.000 1.098 207 I CB 1.952 39.967 38.000 0.025 0.000 1.279 207 I HN 0.475 nan 8.210 nan 0.000 0.454 208 Y N 2.424 122.909 120.300 0.307 0.000 2.487 208 Y HA 0.839 5.388 4.550 -0.001 0.000 0.337 208 Y C -0.267 175.785 175.900 0.255 0.000 1.076 208 Y CA -0.521 57.802 58.100 0.372 0.000 1.115 208 Y CB 1.995 40.745 38.460 0.482 0.000 1.235 208 Y HN 0.882 nan 8.280 nan 0.000 0.468 209 G N 0.800 108.984 108.800 -1.028 0.000 2.659 209 G HA2 0.546 4.506 3.960 -0.001 0.000 0.296 209 G HA3 0.546 4.506 3.960 -0.001 0.000 0.296 209 G C -0.790 173.486 174.900 -1.039 0.000 1.369 209 G CA -0.695 43.952 45.100 -0.755 0.000 0.937 209 G HN 1.495 nan 8.290 nan 0.000 0.485 210 G N -0.369 108.112 108.800 -0.532 0.000 2.673 210 G HA2 0.392 4.352 3.960 -0.001 0.000 0.566 210 G HA3 0.392 4.352 3.960 -0.001 0.000 0.566 210 G C 0.286 175.135 174.900 -0.084 0.000 1.170 210 G CA 0.222 45.118 45.100 -0.339 0.000 1.242 210 G HN 1.903 nan 8.290 nan 0.000 0.568 211 S N -1.878 113.794 115.700 -0.046 0.000 3.706 211 S HA -0.200 4.269 4.470 -0.001 0.000 0.363 211 S C 0.753 175.373 174.600 0.033 0.000 0.999 211 S CA 0.723 58.929 58.200 0.010 0.000 1.143 211 S CB -1.136 62.086 63.200 0.037 0.000 0.902 211 S HN 1.730 nan 8.310 nan 0.000 0.476 212 V N 2.387 122.299 119.914 -0.003 0.000 2.461 212 V HA 0.584 4.703 4.120 -0.001 0.000 0.275 212 V C 0.964 177.013 176.094 -0.076 0.000 1.047 212 V CA 0.379 62.631 62.300 -0.079 0.000 0.955 212 V CB 1.412 33.107 31.823 -0.213 0.000 0.988 212 V HN 0.704 nan 8.190 nan 0.000 0.471 213 T N 1.395 115.902 114.554 -0.077 0.000 2.926 213 T HA 0.540 4.890 4.350 -0.001 0.000 0.289 213 T C 1.340 176.014 174.700 -0.042 0.000 1.054 213 T CA 0.007 62.086 62.100 -0.035 0.000 1.015 213 T CB 1.733 70.595 68.868 -0.009 0.000 1.167 213 T HN 0.635 nan 8.240 nan 0.000 0.526 214 G N -0.026 108.774 108.800 0.001 0.000 2.475 214 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.220 214 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.220 214 G C 1.353 176.253 174.900 -0.000 0.000 1.125 214 G CA 0.725 45.831 45.100 0.010 0.000 0.755 214 G HN 1.110 nan 8.290 nan 0.000 0.565 215 G N 0.308 109.107 108.800 -0.002 0.000 2.623 215 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.214 215 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.214 215 G C 1.253 176.150 174.900 -0.005 0.000 1.138 215 G CA 0.841 45.942 45.100 0.001 0.000 0.794 215 G HN 0.718 nan 8.290 nan 0.000 0.535 216 N N -0.968 117.720 118.700 -0.020 0.000 2.181 216 N HA -0.016 4.723 4.740 -0.001 0.000 0.207 216 N C 2.074 177.558 175.510 -0.042 0.000 1.182 216 N CA 0.455 53.492 53.050 -0.023 0.000 0.893 216 N CB -0.262 38.215 38.487 -0.018 0.000 1.032 216 N HN 0.246 nan 8.380 nan 0.000 0.513 217 C N 0.750 120.002 119.300 -0.079 0.000 2.446 217 C HA 0.153 4.613 4.460 -0.001 0.000 0.277 217 C C 2.419 177.465 174.990 0.093 0.000 1.275 217 C CA 0.445 59.386 59.018 -0.128 0.000 1.727 217 C CB -1.054 26.578 27.740 -0.179 0.000 2.010 217 C HN 0.286 nan 8.230 nan 0.000 0.486 218 K N 0.999 121.438 120.400 0.066 0.000 2.063 218 K HA -0.201 4.119 4.320 -0.001 0.000 0.208 218 K C 2.294 178.934 176.600 0.066 0.000 1.048 218 K CA 2.031 58.359 56.287 0.067 0.000 0.928 218 K CB -0.325 32.192 32.500 0.028 0.000 0.713 218 K HN 0.655 nan 8.250 nan 0.000 0.442 219 E N 0.638 120.867 120.200 0.048 0.000 2.204 219 E HA -0.128 4.221 4.350 -0.001 0.000 0.194 219 E C 1.884 178.517 176.600 0.054 0.000 0.989 219 E CA 0.496 56.917 56.400 0.035 0.000 0.824 219 E CB 0.139 29.848 29.700 0.014 0.000 0.756 219 E HN 0.222 nan 8.360 nan 0.000 0.477 220 L N -0.103 121.189 121.223 0.115 0.000 2.109 220 L HA -0.054 4.286 4.340 -0.001 0.000 0.207 220 L C 2.370 179.387 176.870 0.245 0.000 1.086 220 L CA 0.974 55.917 54.840 0.170 0.000 0.760 220 L CB -0.148 42.076 42.059 0.276 0.000 0.910 220 L HN 0.122 nan 8.230 nan 0.000 0.437 221 A N -0.732 122.297 122.820 0.348 0.000 2.168 221 A HA -0.121 4.199 4.320 -0.001 0.000 0.215 221 A C 2.408 180.036 177.584 0.073 0.000 1.152 221 A CA 1.260 53.441 52.037 0.240 0.000 0.716 221 A CB -0.460 18.680 19.000 0.235 0.000 0.794 221 A HN 0.482 nan 8.150 nan 0.000 0.465 222 S N -0.672 115.058 115.700 0.050 0.000 2.489 222 S HA -0.018 4.451 4.470 -0.001 0.000 0.228 222 S C 0.850 175.453 174.600 0.006 0.000 0.995 222 S CA -0.005 58.205 58.200 0.018 0.000 0.934 222 S CB -0.255 62.949 63.200 0.006 0.000 0.771 222 S HN 0.489 nan 8.310 nan 0.000 0.522 223 Q N 1.247 121.034 119.800 -0.022 0.000 2.364 223 Q HA 0.156 4.495 4.340 -0.001 0.000 0.267 223 Q C 0.789 176.786 176.000 -0.005 0.000 0.999 223 Q CA 0.477 56.220 55.803 -0.100 0.000 0.886 223 Q CB 0.224 28.898 28.738 -0.106 0.000 1.243 223 Q HN 0.682 nan 8.270 nan 0.000 0.415 224 H N 0.588 119.658 119.070 0.000 0.000 2.423 224 H HA -0.056 4.499 4.556 -0.001 0.000 0.297 224 H C 0.305 175.651 175.328 0.030 0.000 1.075 224 H CA 0.684 56.740 56.048 0.014 0.000 1.342 224 H CB 0.700 30.471 29.762 0.015 0.000 1.395 224 H HN 0.515 nan 8.280 nan 0.000 0.530 225 D N 0.621 121.103 120.400 0.137 0.000 2.363 225 D HA 0.078 4.717 4.640 -0.001 0.000 0.214 225 D C -0.381 176.014 176.300 0.158 0.000 1.093 225 D CA 0.194 54.279 54.000 0.141 0.000 0.837 225 D CB 0.957 41.846 40.800 0.148 0.000 0.948 225 D HN 0.049 nan 8.370 nan 0.000 0.507 226 V N 2.244 122.184 119.914 0.043 0.000 2.348 226 V HA 0.083 4.202 4.120 -0.001 0.000 0.270 226 V C 0.583 176.729 176.094 0.087 0.000 1.037 226 V CA -0.288 62.012 62.300 0.000 0.000 0.872 226 V CB 1.692 33.440 31.823 -0.125 0.000 1.002 226 V HN -0.058 nan 8.190 nan 0.000 0.464 227 D N 3.965 124.420 120.400 0.092 0.000 2.342 227 D HA 0.393 5.032 4.640 -0.001 0.000 0.221 227 D C 0.888 177.025 176.300 -0.272 0.000 1.101 227 D CA 0.947 54.975 54.000 0.047 0.000 0.837 227 D CB 1.264 42.102 40.800 0.063 0.000 0.938 227 D HN 0.779 nan 8.370 nan 0.000 0.508 228 G N -0.128 108.328 108.800 -0.574 0.000 2.320 228 G HA2 0.206 4.165 3.960 -0.001 0.000 0.274 228 G HA3 0.206 4.165 3.960 -0.001 0.000 0.274 228 G C -1.744 172.544 174.900 -1.020 0.000 1.324 228 G CA -1.046 43.276 45.100 -1.297 0.000 0.957 228 G HN 0.008 nan 8.290 nan 0.000 0.481 229 F N -1.086 118.789 119.950 -0.125 0.000 2.613 229 F HA 0.822 5.349 4.527 -0.001 0.000 0.314 229 F C -0.453 175.359 175.800 0.020 0.000 1.075 229 F CA -1.044 56.969 58.000 0.023 0.000 0.945 229 F CB 2.187 41.231 39.000 0.073 0.000 1.310 229 F HN 0.479 nan 8.300 nan 0.000 0.467 230 L N 2.669 124.016 121.223 0.208 0.000 2.388 230 L HA 0.658 4.998 4.340 -0.001 0.000 0.267 230 L C -1.305 175.603 176.870 0.063 0.000 0.995 230 L CA -0.565 54.331 54.840 0.095 0.000 0.864 230 L CB 1.135 43.203 42.059 0.014 0.000 1.216 230 L HN 0.368 nan 8.230 nan 0.000 0.430 231 V N 5.354 125.323 119.914 0.091 0.000 2.432 231 V HA 0.597 4.717 4.120 -0.001 0.000 0.275 231 V C 1.037 177.116 176.094 -0.025 0.000 1.043 231 V CA 0.238 62.564 62.300 0.043 0.000 0.925 231 V CB 0.717 32.621 31.823 0.137 0.000 0.985 231 V HN 0.834 nan 8.190 nan 0.000 0.466 232 G N 3.583 112.374 108.800 -0.015 0.000 2.672 232 G HA2 0.206 4.165 3.960 -0.001 0.000 0.200 232 G HA3 0.206 4.165 3.960 -0.001 0.000 0.200 232 G C 1.437 176.328 174.900 -0.015 0.000 1.819 232 G CA 0.555 45.654 45.100 -0.003 0.000 0.902 232 G HN 0.874 nan 8.290 nan 0.000 0.512 233 G N 0.702 109.496 108.800 -0.010 0.000 2.442 233 G HA2 0.047 4.006 3.960 -0.001 0.000 0.219 233 G HA3 0.047 4.006 3.960 -0.001 0.000 0.219 233 G C 1.851 176.735 174.900 -0.027 0.000 1.141 233 G CA 1.698 46.789 45.100 -0.016 0.000 0.763 233 G HN 0.805 nan 8.290 nan 0.000 0.554 234 A N 0.858 123.668 122.820 -0.017 0.000 2.167 234 A HA 0.205 4.524 4.320 -0.001 0.000 0.214 234 A C 2.487 180.060 177.584 -0.017 0.000 1.151 234 A CA 1.675 53.715 52.037 0.006 0.000 0.735 234 A CB -0.344 18.679 19.000 0.040 0.000 0.802 234 A HN 0.668 nan 8.150 nan 0.000 0.467 235 S N -0.551 115.055 115.700 -0.156 0.000 2.607 235 S HA 0.121 4.590 4.470 -0.001 0.000 0.224 235 S C 1.250 175.695 174.600 -0.258 0.000 0.969 235 S CA 0.471 58.365 58.200 -0.510 0.000 0.927 235 S CB -0.466 62.275 63.200 -0.766 0.000 0.772 235 S HN 0.455 nan 8.310 nan 0.000 0.533 236 L N -0.187 120.942 121.223 -0.156 0.000 2.592 236 L HA 0.373 4.712 4.340 -0.001 0.000 0.227 236 L C 0.696 177.497 176.870 -0.115 0.000 1.127 236 L CA 0.182 54.899 54.840 -0.205 0.000 0.884 236 L CB -0.048 41.903 42.059 -0.181 0.000 1.065 236 L HN 0.139 nan 8.230 nan 0.000 0.457 237 K N -0.589 119.793 120.400 -0.030 0.000 2.281 237 K HA 0.339 4.659 4.320 -0.001 0.000 0.242 237 K C -1.753 174.895 176.600 0.079 0.000 0.971 237 K CA -1.806 54.490 56.287 0.015 0.000 0.834 237 K CB 1.916 34.429 32.500 0.021 0.000 1.181 237 K HN -0.395 nan 8.250 nan 0.000 0.435 238 P HA -0.243 nan 4.420 nan 0.000 0.217 238 P C 0.568 177.927 177.300 0.099 0.000 1.148 238 P CA 1.231 64.378 63.100 0.077 0.000 0.828 238 P CB 0.142 31.870 31.700 0.046 0.000 0.783 239 E N -1.335 118.922 120.200 0.095 0.000 2.515 239 E HA -0.182 4.168 4.350 -0.001 0.000 0.201 239 E C 1.499 178.196 176.600 0.161 0.000 1.071 239 E CA 0.266 56.724 56.400 0.097 0.000 0.880 239 E CB -0.929 28.814 29.700 0.072 0.000 0.828 239 E HN 0.170 nan 8.360 nan 0.000 0.540 240 F N 1.907 121.879 119.950 0.037 0.000 2.171 240 F HA -0.127 4.400 4.527 -0.000 0.000 0.300 240 F C 1.943 177.780 175.800 0.061 0.000 1.090 240 F CA 0.733 58.766 58.000 0.055 0.000 1.293 240 F CB -0.349 38.699 39.000 0.080 0.000 1.013 240 F HN -0.113 nan 8.300 nan 0.000 0.486 241 V N 0.513 120.429 119.914 0.004 0.000 2.392 241 V HA -0.311 3.809 4.120 -0.001 0.000 0.249 241 V C 2.075 178.136 176.094 -0.055 0.000 1.059 241 V CA 2.257 64.507 62.300 -0.083 0.000 1.051 241 V CB -0.690 31.127 31.823 -0.011 0.000 0.658 241 V HN 0.262 nan 8.190 nan 0.000 0.455 242 D N -0.259 120.144 120.400 0.004 0.000 2.224 242 D HA -0.046 4.593 4.640 -0.001 0.000 0.205 242 D C 2.022 178.342 176.300 0.033 0.000 0.965 242 D CA 1.080 55.092 54.000 0.020 0.000 0.852 242 D CB -0.021 40.798 40.800 0.032 0.000 0.947 242 D HN 0.427 nan 8.370 nan 0.000 0.494 243 I N 0.627 121.221 120.570 0.039 0.000 2.353 243 I HA -0.146 4.023 4.170 -0.001 0.000 0.248 243 I C 2.323 178.535 176.117 0.159 0.000 1.119 243 I CA 0.473 61.838 61.300 0.107 0.000 1.417 243 I CB -0.046 38.038 38.000 0.140 0.000 1.078 243 I HN -0.105 nan 8.210 nan 0.000 0.421 244 I N 1.097 121.633 120.570 -0.056 0.000 2.335 244 I HA -0.280 3.890 4.170 -0.001 0.000 0.251 244 I C 1.250 177.412 176.117 0.075 0.000 1.129 244 I CA 1.302 62.566 61.300 -0.060 0.000 1.402 244 I CB -0.358 37.470 38.000 -0.287 0.000 1.069 244 I HN 0.297 nan 8.210 nan 0.000 0.424 245 N N 0.713 119.431 118.700 0.031 0.000 2.276 245 N HA 0.199 4.938 4.740 -0.001 0.000 0.212 245 N C 1.476 176.951 175.510 -0.057 0.000 1.127 245 N CA 0.421 53.478 53.050 0.012 0.000 0.834 245 N CB 0.504 39.013 38.487 0.037 0.000 1.014 245 N HN 0.223 nan 8.380 nan 0.000 0.491 246 A N 1.168 123.987 122.820 -0.002 0.000 1.940 246 A HA -0.152 4.168 4.320 -0.001 0.000 0.219 246 A C 1.958 179.403 177.584 -0.231 0.000 1.176 246 A CA 1.261 53.293 52.037 -0.008 0.000 0.631 246 A CB -0.141 19.030 19.000 0.286 0.000 0.814 246 A HN 0.164 nan 8.150 nan 0.000 0.446 247 K N -0.832 119.199 120.400 -0.615 0.000 2.525 247 K HA 0.022 4.342 4.320 -0.001 0.000 0.192 247 K C -0.140 176.148 176.600 -0.520 0.000 1.029 247 K CA 0.347 56.223 56.287 -0.685 0.000 1.029 247 K CB -0.041 31.870 32.500 -0.982 0.000 0.814 247 K HN 0.603 nan 8.250 nan 0.000 0.503 248 H N 0.000 119.010 119.070 -0.101 0.000 2.539 248 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 248 H CA 0.000 56.011 56.048 -0.061 0.000 1.023 248 H CB 0.000 29.729 29.762 -0.055 0.000 1.292 248 H HN 0.000 nan 8.280 nan 0.000 0.496