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 1fcj_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKIYEDNSLT IGHTPLVRLN RIGNGRILAK VESRNPSFSV KCRIGANMIW DATA SEQUENCE DAEKRGVLKP GVELVEPTNG NTGIALAYVA AARGYKLTLT MPETMSIERR DATA SEQUENCE KLLKALGANL VLTEGAKGMK GAIQKAEEIV ASDPQKYLLL QQFSNPANPE DATA SEQUENCE IHEKTTGPEI WEDTDGQVDV FISGVGTGGT LTGVTRYIKG TKGKTDLITV DATA SEQUENCE AVEPTDSPVI AQALAGEEIK PGPHKIQGIG AGFIPGNLDL KLIDKVVGIT DATA SEQUENCE NEEAISTARR LMEEEGILAG ISSGAAVAAA LKLQEDESFT NKNIVVILPS DATA SEQUENCE SG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.529 174.600 -0.118 0.000 1.055 1 S CA 0.000 58.155 58.200 -0.076 0.000 1.107 1 S CB 0.000 63.158 63.200 -0.070 0.000 0.593 2 K N 1.073 121.386 120.400 -0.146 0.000 3.050 2 K HA 0.483 4.802 4.320 -0.001 0.000 0.185 2 K C -1.719 174.691 176.600 -0.317 0.000 1.147 2 K CA -0.311 55.819 56.287 -0.263 0.000 0.916 2 K CB 0.118 32.495 32.500 -0.206 0.000 1.119 2 K HN 0.702 nan 8.250 nan 0.000 0.605 3 I N 3.283 123.682 120.570 -0.285 0.000 2.339 3 I HA 0.276 4.445 4.170 -0.001 0.000 0.290 3 I C -0.616 175.356 176.117 -0.241 0.000 0.994 3 I CA -1.066 60.128 61.300 -0.176 0.000 1.191 3 I CB 0.852 38.807 38.000 -0.075 0.000 1.343 3 I HN 0.295 nan 8.210 nan 0.000 0.458 4 Y N 5.073 125.377 120.300 0.007 0.000 2.335 4 Y HA 0.097 4.646 4.550 -0.000 0.000 0.331 4 Y C 1.497 177.408 175.900 0.018 0.000 1.094 4 Y CA -0.201 57.909 58.100 0.017 0.000 1.253 4 Y CB 0.708 39.189 38.460 0.034 0.000 1.203 4 Y HN 0.504 nan 8.280 nan 0.000 0.508 5 E N 1.500 121.781 120.200 0.135 0.000 2.268 5 E HA -0.086 4.264 4.350 -0.001 0.000 0.195 5 E C -0.203 176.460 176.600 0.105 0.000 0.995 5 E CA 1.003 57.453 56.400 0.084 0.000 0.836 5 E CB -0.200 29.524 29.700 0.040 0.000 0.763 5 E HN 0.843 nan 8.360 nan 0.000 0.491 6 D N -2.580 117.912 120.400 0.153 0.000 2.622 6 D HA 0.044 4.684 4.640 -0.001 0.000 0.255 6 D C 0.247 176.633 176.300 0.144 0.000 1.246 6 D CA -0.692 53.387 54.000 0.132 0.000 0.795 6 D CB 0.010 40.883 40.800 0.122 0.000 1.369 6 D HN -0.349 nan 8.370 nan 0.000 0.425 7 N N -0.316 118.443 118.700 0.099 0.000 2.348 7 N HA -0.177 4.562 4.740 -0.001 0.000 0.185 7 N C 1.473 177.017 175.510 0.057 0.000 1.019 7 N CA 1.733 54.816 53.050 0.054 0.000 0.880 7 N CB -0.115 38.405 38.487 0.055 0.000 0.965 7 N HN 0.468 nan 8.380 nan 0.000 0.437 8 S N -0.533 115.251 115.700 0.140 0.000 2.423 8 S HA -0.042 4.428 4.470 -0.001 0.000 0.231 8 S C 1.842 176.652 174.600 0.349 0.000 1.014 8 S CA 0.516 58.816 58.200 0.166 0.000 0.965 8 S CB -0.479 62.852 63.200 0.218 0.000 0.785 8 S HN 0.340 nan 8.310 nan 0.000 0.495 9 L N 2.186 123.638 121.223 0.382 0.000 2.551 9 L HA 0.060 4.400 4.340 -0.001 0.000 0.228 9 L C 2.436 179.411 176.870 0.175 0.000 1.153 9 L CA 1.126 56.205 54.840 0.399 0.000 0.851 9 L CB -0.746 41.514 42.059 0.335 0.000 0.959 9 L HN 0.580 nan 8.230 nan 0.000 0.451 10 T N -2.392 112.090 114.554 -0.121 0.000 3.169 10 T HA 0.180 4.530 4.350 -0.001 0.000 0.250 10 T C 0.840 175.438 174.700 -0.170 0.000 1.111 10 T CA -0.492 61.326 62.100 -0.470 0.000 1.010 10 T CB -0.806 67.728 68.868 -0.558 0.000 0.984 10 T HN 0.264 nan 8.240 nan 0.000 0.537 11 I N -0.331 120.224 120.570 -0.026 0.000 2.993 11 I HA 0.565 4.734 4.170 -0.001 0.000 0.286 11 I C 1.133 177.247 176.117 -0.004 0.000 1.215 11 I CA 0.071 61.347 61.300 -0.039 0.000 1.393 11 I CB -0.509 37.460 38.000 -0.053 0.000 1.371 11 I HN 0.429 nan 8.210 nan 0.000 0.602 12 G N 2.770 111.541 108.800 -0.048 0.000 2.642 12 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.231 12 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.231 12 G C -0.055 174.847 174.900 0.004 0.000 1.338 12 G CA 0.211 45.260 45.100 -0.084 0.000 0.883 12 G HN 1.557 nan 8.290 nan 0.000 0.570 13 H N -0.754 118.325 119.070 0.014 0.000 2.692 13 H HA -0.129 4.427 4.556 -0.001 0.000 0.316 13 H C 1.280 176.619 175.328 0.020 0.000 1.176 13 H CA 1.912 57.974 56.048 0.023 0.000 1.142 13 H CB -2.050 27.733 29.762 0.035 0.000 1.475 13 H HN 1.256 nan 8.280 nan 0.000 0.423 14 T N -0.720 113.878 114.554 0.074 0.000 2.904 14 T HA 0.402 4.751 4.350 -0.001 0.000 0.290 14 T C -1.964 172.776 174.700 0.067 0.000 1.018 14 T CA -1.659 60.478 62.100 0.063 0.000 1.075 14 T CB 2.046 70.939 68.868 0.043 0.000 0.986 14 T HN 0.116 nan 8.240 nan 0.000 0.523 15 P HA 0.285 nan 4.420 nan 0.000 0.275 15 P C -1.055 176.275 177.300 0.050 0.000 1.228 15 P CA -0.694 62.438 63.100 0.054 0.000 0.786 15 P CB 0.743 32.471 31.700 0.047 0.000 0.927 16 L N 4.302 125.552 121.223 0.046 0.000 2.280 16 L HA 0.354 4.693 4.340 -0.001 0.000 0.287 16 L C -0.805 176.086 176.870 0.035 0.000 1.023 16 L CA -0.535 54.332 54.840 0.045 0.000 0.819 16 L CB 1.303 43.389 42.059 0.045 0.000 1.212 16 L HN 0.089 nan 8.230 nan 0.000 0.420 17 V N 5.480 125.414 119.914 0.033 0.000 2.448 17 V HA 0.502 4.621 4.120 -0.001 0.000 0.295 17 V C 0.207 176.314 176.094 0.022 0.000 1.025 17 V CA -0.847 61.468 62.300 0.025 0.000 0.859 17 V CB 1.562 33.399 31.823 0.024 0.000 0.988 17 V HN 0.730 nan 8.190 nan 0.000 0.431 18 R N 4.365 124.876 120.500 0.018 0.000 2.442 18 R HA 0.370 4.709 4.340 -0.001 0.000 0.291 18 R C -0.834 175.473 176.300 0.012 0.000 1.069 18 R CA -0.386 55.723 56.100 0.015 0.000 1.022 18 R CB 0.394 30.701 30.300 0.012 0.000 0.976 18 R HN 0.674 nan 8.270 nan 0.000 0.443 19 L N 5.182 126.412 121.223 0.011 0.000 2.290 19 L HA 0.145 4.485 4.340 -0.001 0.000 0.284 19 L C 0.841 177.715 176.870 0.006 0.000 1.078 19 L CA -0.423 54.421 54.840 0.007 0.000 0.815 19 L CB 1.238 43.299 42.059 0.004 0.000 1.162 19 L HN 0.761 nan 8.230 nan 0.000 0.435 20 N N 1.819 120.522 118.700 0.005 0.000 2.415 20 N HA 0.058 4.798 4.740 -0.001 0.000 0.174 20 N C 1.381 176.893 175.510 0.003 0.000 1.048 20 N CA 0.569 53.621 53.050 0.004 0.000 0.895 20 N CB 0.555 39.045 38.487 0.004 0.000 1.036 20 N HN 0.556 nan 8.380 nan 0.000 0.449 21 R N 0.221 120.722 120.500 0.001 0.000 2.191 21 R HA 0.330 4.669 4.340 -0.001 0.000 0.196 21 R C 0.490 176.789 176.300 -0.002 0.000 0.991 21 R CA 0.053 56.153 56.100 -0.000 0.000 1.075 21 R CB 0.645 30.944 30.300 -0.001 0.000 1.040 21 R HN 0.060 nan 8.270 nan 0.000 0.526 22 I N 2.039 122.607 120.570 -0.003 0.000 2.421 22 I HA 0.137 4.306 4.170 -0.001 0.000 0.291 22 I C 0.824 176.938 176.117 -0.006 0.000 1.089 22 I CA 0.332 61.628 61.300 -0.007 0.000 1.354 22 I CB 0.467 38.462 38.000 -0.009 0.000 1.413 22 I HN 0.372 nan 8.210 nan 0.000 0.513 23 G N 5.928 114.724 108.800 -0.007 0.000 2.698 23 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.225 23 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.225 23 G C 0.205 175.107 174.900 0.003 0.000 1.345 23 G CA 0.005 45.102 45.100 -0.004 0.000 0.871 23 G HN 0.864 nan 8.290 nan 0.000 0.540 24 N N 0.734 119.438 118.700 0.008 0.000 2.370 24 N HA 0.411 5.150 4.740 -0.001 0.000 0.198 24 N C 1.668 177.185 175.510 0.013 0.000 1.156 24 N CA 1.273 54.330 53.050 0.012 0.000 0.839 24 N CB 0.370 38.869 38.487 0.020 0.000 0.989 24 N HN 2.450 nan 8.380 nan 0.000 0.468 25 G N 0.356 109.163 108.800 0.011 0.000 2.195 25 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.246 25 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.246 25 G C 0.949 175.858 174.900 0.015 0.000 0.984 25 G CA 0.139 45.246 45.100 0.011 0.000 0.633 25 G HN 0.464 nan 8.290 nan 0.000 0.525 26 R N -0.265 120.247 120.500 0.020 0.000 2.393 26 R HA 0.399 4.738 4.340 -0.001 0.000 0.244 26 R C 0.607 176.925 176.300 0.030 0.000 0.920 26 R CA -0.137 55.979 56.100 0.027 0.000 1.076 26 R CB 0.386 30.708 30.300 0.036 0.000 1.119 26 R HN 0.430 nan 8.270 nan 0.000 0.524 27 I N 2.418 123.001 120.570 0.022 0.000 2.325 27 I HA 0.166 4.336 4.170 -0.001 0.000 0.291 27 I C -0.299 175.832 176.117 0.023 0.000 1.019 27 I CA -0.305 61.007 61.300 0.020 0.000 1.302 27 I CB 0.986 38.989 38.000 0.005 0.000 1.401 27 I HN -0.109 nan 8.210 nan 0.000 0.485 28 L N 6.887 128.131 121.223 0.034 0.000 2.298 28 L HA 0.630 4.969 4.340 -0.001 0.000 0.284 28 L C 0.172 177.069 176.870 0.045 0.000 1.013 28 L CA -0.582 54.281 54.840 0.038 0.000 0.824 28 L CB 1.492 43.577 42.059 0.044 0.000 1.221 28 L HN 0.615 nan 8.230 nan 0.000 0.418 29 A N 3.638 126.479 122.820 0.035 0.000 2.274 29 A HA 0.439 4.759 4.320 -0.001 0.000 0.309 29 A C -0.269 177.343 177.584 0.047 0.000 1.226 29 A CA -0.526 51.532 52.037 0.035 0.000 0.853 29 A CB 0.697 19.710 19.000 0.020 0.000 1.146 29 A HN 0.709 nan 8.150 nan 0.000 0.518 30 K N 2.841 123.277 120.400 0.061 0.000 2.262 30 K HA 0.440 4.759 4.320 -0.001 0.000 0.282 30 K C -0.956 175.677 176.600 0.055 0.000 1.066 30 K CA -0.372 55.956 56.287 0.068 0.000 0.901 30 K CB 0.719 33.279 32.500 0.100 0.000 1.089 30 K HN 0.424 nan 8.250 nan 0.000 0.476 31 V N 5.607 125.550 119.914 0.049 0.000 2.276 31 V HA 0.040 4.159 4.120 -0.001 0.000 0.249 31 V C 0.812 176.934 176.094 0.047 0.000 1.160 31 V CA -0.187 62.139 62.300 0.044 0.000 1.042 31 V CB 0.535 32.384 31.823 0.043 0.000 1.224 31 V HN 0.827 nan 8.190 nan 0.000 0.496 32 E N 2.209 122.435 120.200 0.044 0.000 2.478 32 E HA -0.086 4.263 4.350 -0.001 0.000 0.198 32 E C 2.162 178.784 176.600 0.037 0.000 1.046 32 E CA 1.009 57.432 56.400 0.038 0.000 0.870 32 E CB 0.189 29.914 29.700 0.040 0.000 0.818 32 E HN 0.855 nan 8.360 nan 0.000 0.527 33 S N 0.341 116.078 115.700 0.062 0.000 2.522 33 S HA 0.005 4.475 4.470 -0.001 0.000 0.227 33 S C 1.244 175.932 174.600 0.147 0.000 0.986 33 S CA 0.040 58.311 58.200 0.119 0.000 0.929 33 S CB 0.032 63.307 63.200 0.125 0.000 0.769 33 S HN -0.015 nan 8.310 nan 0.000 0.529 34 R N 2.762 123.310 120.500 0.081 0.000 4.680 34 R HA 0.433 4.772 4.340 -0.001 0.000 0.222 34 R C -0.605 175.687 176.300 -0.014 0.000 1.803 34 R CA 0.028 56.165 56.100 0.061 0.000 1.560 34 R CB -1.210 29.123 30.300 0.054 0.000 1.412 34 R HN 0.411 nan 8.270 nan 0.000 0.815 35 N N 0.565 119.212 118.700 -0.088 0.000 2.610 35 N HA 0.405 5.145 4.740 -0.001 0.000 0.264 35 N C -2.893 172.396 175.510 -0.368 0.000 1.348 35 N CA -1.746 51.197 53.050 -0.178 0.000 0.819 35 N CB 3.069 41.462 38.487 -0.156 0.000 1.521 35 N HN -0.053 nan 8.380 nan 0.000 0.497 36 P HA 0.028 nan 4.420 nan 0.000 0.271 36 P C 0.346 177.152 177.300 -0.823 0.000 1.218 36 P CA 0.563 63.331 63.100 -0.553 0.000 0.780 36 P CB 0.692 32.200 31.700 -0.320 0.000 0.901 37 S N 1.485 116.422 115.700 -1.272 0.000 2.857 37 S HA -0.288 4.182 4.470 -0.001 0.000 0.268 37 S C 0.606 174.918 174.600 -0.480 0.000 1.297 37 S CA 0.842 58.309 58.200 -1.221 0.000 1.280 37 S CB -2.900 59.553 63.200 -1.246 0.000 1.562 37 S HN 0.405 nan 8.310 nan 0.000 0.661 38 F N 0.281 120.103 119.950 -0.214 0.000 3.074 38 F HA -0.146 4.381 4.527 -0.001 0.000 0.289 38 F C 0.604 176.349 175.800 -0.092 0.000 0.863 38 F CA 1.086 59.020 58.000 -0.109 0.000 1.121 38 F CB -2.289 36.675 39.000 -0.060 0.000 1.169 38 F HN 1.263 nan 8.300 nan 0.000 0.570 39 S N -2.155 113.521 115.700 -0.039 0.000 2.588 39 S HA 0.568 5.037 4.470 -0.001 0.000 0.269 39 S C 0.063 174.630 174.600 -0.055 0.000 1.157 39 S CA -0.378 57.810 58.200 -0.020 0.000 0.824 39 S CB 1.424 64.617 63.200 -0.012 0.000 1.126 39 S HN 0.360 nan 8.310 nan 0.000 0.464 40 V N 1.921 121.826 119.914 -0.015 0.000 2.688 40 V HA -0.084 4.035 4.120 -0.001 0.000 0.256 40 V C 1.961 178.041 176.094 -0.023 0.000 1.084 40 V CA 1.925 64.231 62.300 0.010 0.000 1.103 40 V CB -0.898 30.964 31.823 0.065 0.000 0.688 40 V HN 0.826 nan 8.190 nan 0.000 0.480 41 K N -0.722 119.645 120.400 -0.056 0.000 2.280 41 K HA -0.107 4.212 4.320 -0.001 0.000 0.202 41 K C 2.092 178.601 176.600 -0.151 0.000 1.047 41 K CA 1.440 57.673 56.287 -0.089 0.000 0.942 41 K CB -1.530 30.919 32.500 -0.086 0.000 0.739 41 K HN 0.627 nan 8.250 nan 0.000 0.457 42 C N 1.023 120.214 119.300 -0.182 0.000 2.419 42 C HA -0.036 4.424 4.460 -0.001 0.000 0.281 42 C C 2.568 177.404 174.990 -0.257 0.000 1.336 42 C CA 0.449 59.327 59.018 -0.234 0.000 1.770 42 C CB -0.632 26.947 27.740 -0.269 0.000 1.929 42 C HN 0.439 nan 8.230 nan 0.000 0.509 43 R N 0.944 121.306 120.500 -0.229 0.000 2.081 43 R HA -0.102 4.238 4.340 -0.001 0.000 0.235 43 R C 2.063 178.156 176.300 -0.344 0.000 1.131 43 R CA 2.047 57.974 56.100 -0.289 0.000 0.960 43 R CB -0.476 29.633 30.300 -0.318 0.000 0.856 43 R HN 0.760 nan 8.270 nan 0.000 0.436 44 I N -2.841 117.561 120.570 -0.280 0.000 2.584 44 I HA 0.135 4.304 4.170 -0.001 0.000 0.255 44 I C 2.119 178.080 176.117 -0.259 0.000 1.145 44 I CA 1.345 62.496 61.300 -0.248 0.000 1.462 44 I CB -0.607 37.297 38.000 -0.158 0.000 1.102 44 I HN -0.002 nan 8.210 nan 0.000 0.433 45 G N 1.281 109.931 108.800 -0.251 0.000 2.440 45 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.218 45 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.218 45 G C 1.779 176.462 174.900 -0.361 0.000 1.154 45 G CA 1.023 45.980 45.100 -0.238 0.000 0.767 45 G HN 0.573 nan 8.290 nan 0.000 0.552 46 A N 0.945 123.447 122.820 -0.530 0.000 1.872 46 A HA -0.044 4.276 4.320 -0.001 0.000 0.214 46 A C 2.186 179.026 177.584 -1.240 0.000 1.187 46 A CA 1.981 53.414 52.037 -1.005 0.000 0.614 46 A CB -0.545 17.706 19.000 -1.247 0.000 0.826 46 A HN 0.413 nan 8.150 nan 0.000 0.442 47 N N -0.697 117.542 118.700 -0.769 0.000 2.244 47 N HA -0.049 4.691 4.740 -0.001 0.000 0.183 47 N C 1.737 177.153 175.510 -0.158 0.000 1.016 47 N CA 1.479 54.330 53.050 -0.331 0.000 0.866 47 N CB -0.309 38.102 38.487 -0.128 0.000 0.980 47 N HN 0.492 nan 8.380 nan 0.000 0.430 48 M N -0.518 118.963 119.600 -0.198 0.000 2.175 48 M HA -0.092 4.388 4.480 -0.001 0.000 0.264 48 M C 1.779 178.016 176.300 -0.104 0.000 1.063 48 M CA 1.129 56.359 55.300 -0.117 0.000 1.119 48 M CB -0.198 32.329 32.600 -0.122 0.000 1.377 48 M HN 0.201 nan 8.290 nan 0.000 0.415 49 I N -0.992 119.471 120.570 -0.179 0.000 2.233 49 I HA -0.265 3.904 4.170 -0.001 0.000 0.243 49 I C 2.188 178.330 176.117 0.040 0.000 1.093 49 I CA 1.058 62.274 61.300 -0.139 0.000 1.380 49 I CB -0.347 37.544 38.000 -0.182 0.000 1.067 49 I HN 0.405 nan 8.210 nan 0.000 0.413 50 W N 1.278 122.571 121.300 -0.012 0.000 2.358 50 W HA -0.229 4.431 4.660 0.000 0.000 0.303 50 W C 2.313 178.828 176.519 -0.006 0.000 1.208 50 W CA 1.402 58.750 57.345 0.005 0.000 1.274 50 W CB -1.374 28.089 29.460 0.004 0.000 1.138 50 W HN 0.302 nan 8.180 nan 0.000 0.515 51 D N -0.268 120.257 120.400 0.209 0.000 2.097 51 D HA -0.136 4.504 4.640 -0.001 0.000 0.195 51 D C 2.241 178.582 176.300 0.070 0.000 0.989 51 D CA 2.271 56.339 54.000 0.114 0.000 0.827 51 D CB -0.350 40.490 40.800 0.066 0.000 0.966 51 D HN -0.088 nan 8.370 nan 0.000 0.456 52 A N 0.197 123.039 122.820 0.037 0.000 1.933 52 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 52 A C 2.081 179.681 177.584 0.026 0.000 1.175 52 A CA 1.682 53.723 52.037 0.007 0.000 0.628 52 A CB -0.642 18.331 19.000 -0.045 0.000 0.814 52 A HN 0.374 nan 8.150 nan 0.000 0.444 53 E N -0.180 120.057 120.200 0.062 0.000 2.072 53 E HA -0.168 4.182 4.350 -0.001 0.000 0.191 53 E C 2.035 178.679 176.600 0.074 0.000 0.985 53 E CA 1.289 57.742 56.400 0.089 0.000 0.801 53 E CB -0.146 29.649 29.700 0.160 0.000 0.750 53 E HN 0.585 nan 8.360 nan 0.000 0.452 54 K N 0.631 121.076 120.400 0.076 0.000 2.097 54 K HA -0.085 4.234 4.320 -0.001 0.000 0.206 54 K C 2.113 178.736 176.600 0.039 0.000 1.049 54 K CA 0.893 57.212 56.287 0.052 0.000 0.933 54 K CB -0.064 32.468 32.500 0.054 0.000 0.717 54 K HN -0.013 nan 8.250 nan 0.000 0.442 55 R N -0.448 120.075 120.500 0.038 0.000 2.280 55 R HA -0.041 4.299 4.340 -0.001 0.000 0.207 55 R C 1.174 177.490 176.300 0.026 0.000 1.043 55 R CA 0.742 56.859 56.100 0.028 0.000 1.006 55 R CB 0.086 30.401 30.300 0.025 0.000 0.885 55 R HN 0.473 nan 8.270 nan 0.000 0.467 56 G N 0.347 109.165 108.800 0.031 0.000 2.176 56 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.253 56 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.253 56 G C 0.814 175.730 174.900 0.026 0.000 0.979 56 G CA 0.473 45.591 45.100 0.030 0.000 0.641 56 G HN 0.321 nan 8.290 nan 0.000 0.530 57 V N -2.402 117.524 119.914 0.020 0.000 3.052 57 V HA 0.599 4.719 4.120 -0.001 0.000 0.254 57 V C 1.156 177.253 176.094 0.005 0.000 1.100 57 V CA 1.171 63.480 62.300 0.014 0.000 1.112 57 V CB 0.162 31.990 31.823 0.009 0.000 0.738 57 V HN 0.689 nan 8.190 nan 0.000 0.469 58 L N 2.303 123.524 121.223 -0.004 0.000 2.264 58 L HA 0.689 5.028 4.340 -0.001 0.000 0.289 58 L C -0.440 176.462 176.870 0.054 0.000 1.044 58 L CA -0.329 54.488 54.840 -0.037 0.000 0.807 58 L CB 0.537 42.508 42.059 -0.147 0.000 1.192 58 L HN 0.355 nan 8.230 nan 0.000 0.425 59 K N 4.814 125.276 120.400 0.103 0.000 2.532 59 K HA 0.553 4.872 4.320 -0.001 0.000 0.265 59 K C -2.668 174.062 176.600 0.217 0.000 0.948 59 K CA -1.833 54.548 56.287 0.157 0.000 0.842 59 K CB 1.534 34.084 32.500 0.084 0.000 1.392 59 K HN 0.268 nan 8.250 nan 0.000 0.436 60 P HA -0.087 nan 4.420 nan 0.000 0.261 60 P C 0.561 177.913 177.300 0.087 0.000 1.173 60 P CA 1.462 64.629 63.100 0.112 0.000 0.760 60 P CB 0.359 32.080 31.700 0.035 0.000 0.783 61 G N 1.130 109.980 108.800 0.084 0.000 2.234 61 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.235 61 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.235 61 G C 0.110 175.033 174.900 0.039 0.000 0.997 61 G CA -0.164 44.961 45.100 0.042 0.000 0.623 61 G HN 0.554 nan 8.290 nan 0.000 0.514 62 V N 1.568 121.537 119.914 0.092 0.000 2.530 62 V HA 0.506 4.626 4.120 -0.001 0.000 0.282 62 V C 0.563 176.707 176.094 0.083 0.000 1.048 62 V CA -0.047 62.283 62.300 0.050 0.000 0.997 62 V CB 1.662 33.512 31.823 0.045 0.000 0.987 62 V HN 0.440 nan 8.190 nan 0.000 0.477 63 E N 4.232 124.452 120.200 0.033 0.000 2.191 63 E HA 0.507 4.856 4.350 -0.001 0.000 0.278 63 E C -1.039 175.653 176.600 0.154 0.000 0.972 63 E CA -0.707 55.757 56.400 0.107 0.000 0.804 63 E CB 1.240 30.997 29.700 0.096 0.000 1.110 63 E HN 0.578 nan 8.360 nan 0.000 0.394 64 L N 3.418 124.705 121.223 0.106 0.000 2.350 64 L HA 0.394 4.733 4.340 -0.001 0.000 0.275 64 L C -0.652 176.269 176.870 0.085 0.000 1.099 64 L CA -0.850 54.022 54.840 0.053 0.000 0.808 64 L CB 1.289 43.340 42.059 -0.014 0.000 1.149 64 L HN 0.346 nan 8.230 nan 0.000 0.442 65 V N 2.222 122.161 119.914 0.041 0.000 2.482 65 V HA 0.427 4.547 4.120 -0.001 0.000 0.295 65 V C -0.471 175.615 176.094 -0.014 0.000 1.026 65 V CA -0.577 61.718 62.300 -0.009 0.000 0.856 65 V CB 1.692 33.456 31.823 -0.098 0.000 1.001 65 V HN 0.807 nan 8.190 nan 0.000 0.424 66 E N 6.711 126.908 120.200 -0.006 0.000 2.308 66 E HA 0.527 4.877 4.350 -0.001 0.000 0.275 66 E C -2.952 173.663 176.600 0.024 0.000 0.890 66 E CA -2.129 54.275 56.400 0.007 0.000 0.754 66 E CB 3.719 33.420 29.700 0.002 0.000 1.207 66 E HN 0.450 nan 8.360 nan 0.000 0.426 67 P HA 0.181 nan 4.420 nan 0.000 0.285 67 P C -0.823 176.545 177.300 0.114 0.000 1.259 67 P CA -0.184 62.962 63.100 0.076 0.000 0.794 67 P CB 1.671 33.431 31.700 0.099 0.000 0.940 68 T N 1.554 116.169 114.554 0.102 0.000 2.830 68 T HA 0.394 4.743 4.350 -0.001 0.000 0.322 68 T C -0.319 174.439 174.700 0.097 0.000 1.501 68 T CA -0.500 61.667 62.100 0.111 0.000 1.036 68 T CB 0.586 69.492 68.868 0.064 0.000 1.379 68 T HN 0.538 nan 8.240 nan 0.000 0.493 69 N N 0.832 119.595 118.700 0.106 0.000 2.082 69 N HA 0.398 5.137 4.740 -0.001 0.000 0.228 69 N C 0.478 176.027 175.510 0.065 0.000 1.341 69 N CA 0.412 53.509 53.050 0.078 0.000 0.873 69 N CB 1.083 39.620 38.487 0.084 0.000 1.137 69 N HN 0.793 nan 8.380 nan 0.000 0.505 70 G N 0.100 108.939 108.800 0.065 0.000 3.100 70 G HA2 0.144 4.103 3.960 -0.001 0.000 0.174 70 G HA3 0.144 4.103 3.960 -0.001 0.000 0.174 70 G C -0.078 174.842 174.900 0.033 0.000 1.136 70 G CA -0.371 44.757 45.100 0.047 0.000 0.881 70 G HN 0.015 nan 8.290 nan 0.000 0.616 71 N N 0.395 119.107 118.700 0.021 0.000 2.289 71 N HA -0.067 4.673 4.740 -0.001 0.000 0.184 71 N C 2.186 177.685 175.510 -0.017 0.000 1.016 71 N CA 1.652 54.705 53.050 0.004 0.000 0.872 71 N CB -0.278 38.206 38.487 -0.006 0.000 0.973 71 N HN 0.394 nan 8.380 nan 0.000 0.433 72 T N -0.496 114.041 114.554 -0.028 0.000 2.777 72 T HA -0.060 4.290 4.350 -0.001 0.000 0.266 72 T C 1.941 176.625 174.700 -0.027 0.000 1.040 72 T CA 1.365 63.433 62.100 -0.054 0.000 1.141 72 T CB -0.670 68.143 68.868 -0.091 0.000 0.868 72 T HN 0.349 nan 8.240 nan 0.000 0.444 73 G N 1.469 110.271 108.800 0.004 0.000 2.440 73 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.218 73 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.218 73 G C 1.535 176.463 174.900 0.046 0.000 1.154 73 G CA 0.560 45.674 45.100 0.024 0.000 0.767 73 G HN 0.485 nan 8.290 nan 0.000 0.552 74 I N 1.294 121.898 120.570 0.057 0.000 2.179 74 I HA -0.206 3.963 4.170 -0.001 0.000 0.242 74 I C 3.313 179.512 176.117 0.137 0.000 1.088 74 I CA 1.113 62.482 61.300 0.115 0.000 1.357 74 I CB -0.311 37.749 38.000 0.100 0.000 1.051 74 I HN 0.260 nan 8.210 nan 0.000 0.409 75 A N 0.684 123.504 122.820 -0.000 0.000 1.902 75 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 75 A C 2.380 179.963 177.584 -0.001 0.000 1.181 75 A CA 1.217 53.203 52.037 -0.085 0.000 0.623 75 A CB -0.819 18.089 19.000 -0.152 0.000 0.818 75 A HN 0.398 nan 8.150 nan 0.000 0.443 76 L N -0.772 120.450 121.223 -0.003 0.000 2.079 76 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 76 L C 3.002 179.909 176.870 0.061 0.000 1.081 76 L CA 1.388 56.228 54.840 0.000 0.000 0.752 76 L CB -0.541 41.511 42.059 -0.011 0.000 0.896 76 L HN 0.487 nan 8.230 nan 0.000 0.433 77 A N -0.888 121.993 122.820 0.101 0.000 1.902 77 A HA -0.267 4.053 4.320 -0.001 0.000 0.217 77 A C 1.956 179.612 177.584 0.120 0.000 1.181 77 A CA 1.450 53.548 52.037 0.102 0.000 0.623 77 A CB -0.880 18.176 19.000 0.093 0.000 0.818 77 A HN 0.434 nan 8.150 nan 0.000 0.443 78 Y N -0.468 119.819 120.300 -0.021 0.000 2.114 78 Y HA -0.204 4.345 4.550 -0.001 0.000 0.284 78 Y C 2.678 178.566 175.900 -0.020 0.000 1.143 78 Y CA 1.523 59.606 58.100 -0.029 0.000 1.135 78 Y CB -0.356 38.065 38.460 -0.064 0.000 0.980 78 Y HN 0.108 nan 8.280 nan 0.000 0.499 79 V N -0.232 119.774 119.914 0.152 0.000 2.332 79 V HA -0.367 3.752 4.120 -0.001 0.000 0.248 79 V C 2.418 178.583 176.094 0.118 0.000 1.055 79 V CA 1.710 64.055 62.300 0.074 0.000 1.038 79 V CB -1.280 30.517 31.823 -0.044 0.000 0.651 79 V HN 0.507 nan 8.190 nan 0.000 0.450 80 A N 0.016 122.912 122.820 0.126 0.000 1.877 80 A HA -0.130 4.189 4.320 -0.001 0.000 0.216 80 A C 2.442 180.104 177.584 0.130 0.000 1.186 80 A CA 2.119 54.271 52.037 0.192 0.000 0.620 80 A CB -0.863 18.227 19.000 0.150 0.000 0.822 80 A HN 0.577 nan 8.150 nan 0.000 0.443 81 A N -0.267 122.594 122.820 0.068 0.000 1.933 81 A HA 0.152 4.471 4.320 -0.001 0.000 0.218 81 A C 2.462 180.054 177.584 0.012 0.000 1.175 81 A CA 2.095 54.143 52.037 0.018 0.000 0.628 81 A CB -0.910 18.075 19.000 -0.025 0.000 0.814 81 A HN 1.059 nan 8.150 nan 0.000 0.444 82 A N -0.397 122.449 122.820 0.044 0.000 1.930 82 A HA -0.084 4.236 4.320 -0.001 0.000 0.217 82 A C 2.130 179.736 177.584 0.036 0.000 1.175 82 A CA 1.315 53.382 52.037 0.049 0.000 0.627 82 A CB -0.281 18.771 19.000 0.086 0.000 0.815 82 A HN 0.517 nan 8.150 nan 0.000 0.443 83 R N -1.406 119.120 120.500 0.044 0.000 2.359 83 R HA 0.267 4.607 4.340 -0.001 0.000 0.231 83 R C 0.829 176.923 176.300 -0.343 0.000 0.913 83 R CA 0.442 56.518 56.100 -0.040 0.000 1.075 83 R CB 0.148 30.548 30.300 0.166 0.000 1.087 83 R HN 0.631 nan 8.270 nan 0.000 0.515 84 G N 1.094 109.754 108.800 -0.233 0.000 2.212 84 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.255 84 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.255 84 G C -0.477 174.200 174.900 -0.371 0.000 1.062 84 G CA -0.107 44.825 45.100 -0.278 0.000 0.815 84 G HN 0.328 nan 8.290 nan 0.000 0.497 85 Y N -0.434 119.881 120.300 0.025 0.000 2.446 85 Y HA 0.607 5.157 4.550 -0.001 0.000 0.338 85 Y C 0.915 176.829 175.900 0.023 0.000 1.055 85 Y CA -1.005 57.110 58.100 0.025 0.000 1.101 85 Y CB 1.408 39.886 38.460 0.031 0.000 1.221 85 Y HN 0.030 nan 8.280 nan 0.000 0.460 86 K N 2.046 122.565 120.400 0.198 0.000 2.118 86 K HA 0.552 4.872 4.320 -0.001 0.000 0.264 86 K C -1.459 175.222 176.600 0.136 0.000 1.000 86 K CA -0.734 55.628 56.287 0.124 0.000 0.929 86 K CB 1.197 33.753 32.500 0.093 0.000 1.021 86 K HN 0.446 nan 8.250 nan 0.000 0.463 87 L N 0.475 121.760 121.223 0.104 0.000 2.455 87 L HA 0.382 4.722 4.340 -0.001 0.000 0.264 87 L C -1.296 175.622 176.870 0.079 0.000 0.968 87 L CA 0.024 54.919 54.840 0.092 0.000 0.827 87 L CB 2.496 44.600 42.059 0.074 0.000 1.317 87 L HN 0.493 nan 8.230 nan 0.000 0.407 88 T N 5.699 120.298 114.554 0.076 0.000 2.807 88 T HA 0.656 5.006 4.350 -0.001 0.000 0.279 88 T C -0.719 173.994 174.700 0.022 0.000 0.993 88 T CA -0.279 61.850 62.100 0.049 0.000 0.970 88 T CB 0.997 69.891 68.868 0.042 0.000 0.950 88 T HN 0.467 nan 8.240 nan 0.000 0.441 89 L N 3.755 124.989 121.223 0.018 0.000 2.333 89 L HA 0.536 4.875 4.340 -0.001 0.000 0.280 89 L C 0.627 177.502 176.870 0.008 0.000 1.004 89 L CA -0.958 53.892 54.840 0.016 0.000 0.820 89 L CB 1.820 43.895 42.059 0.026 0.000 1.247 89 L HN 0.693 nan 8.230 nan 0.000 0.416 90 T N 1.655 116.211 114.554 0.004 0.000 2.837 90 T HA 0.783 5.132 4.350 -0.001 0.000 0.285 90 T C -0.329 174.382 174.700 0.018 0.000 0.984 90 T CA -0.771 61.329 62.100 0.000 0.000 1.049 90 T CB 1.529 70.389 68.868 -0.013 0.000 0.947 90 T HN 0.608 nan 8.240 nan 0.000 0.472 91 M N 1.160 120.770 119.600 0.015 0.000 2.413 91 M HA 0.535 5.014 4.480 -0.001 0.000 0.287 91 M C -3.261 173.047 176.300 0.014 0.000 1.186 91 M CA -2.303 53.012 55.300 0.024 0.000 0.927 91 M CB 2.466 35.084 32.600 0.029 0.000 1.715 91 M HN 0.268 nan 8.290 nan 0.000 0.478 92 P HA 0.128 nan 4.420 nan 0.000 0.271 92 P C -0.147 177.156 177.300 0.005 0.000 1.218 92 P CA 0.242 63.346 63.100 0.006 0.000 0.780 92 P CB 0.894 32.597 31.700 0.005 0.000 0.901 93 E N 0.855 121.055 120.200 0.001 0.000 2.463 93 E HA -0.130 4.220 4.350 -0.001 0.000 0.201 93 E C 1.458 178.058 176.600 0.000 0.000 1.045 93 E CA 1.394 57.794 56.400 0.001 0.000 0.872 93 E CB -0.549 29.149 29.700 -0.002 0.000 0.797 93 E HN 0.535 nan 8.360 nan 0.000 0.538 94 T N -1.822 112.733 114.554 0.001 0.000 2.995 94 T HA -0.073 4.277 4.350 -0.001 0.000 0.269 94 T C 1.056 175.757 174.700 0.000 0.000 1.091 94 T CA 0.013 62.112 62.100 -0.001 0.000 1.128 94 T CB -0.200 68.666 68.868 -0.003 0.000 0.891 94 T HN 0.103 nan 8.240 nan 0.000 0.492 95 M N 3.797 123.400 119.600 0.006 0.000 2.248 95 M HA 0.131 4.610 4.480 -0.001 0.000 0.343 95 M C 0.610 176.914 176.300 0.006 0.000 1.243 95 M CA -0.233 55.073 55.300 0.009 0.000 1.025 95 M CB 0.399 33.008 32.600 0.016 0.000 1.759 95 M HN 0.467 nan 8.290 nan 0.000 0.452 96 S N 4.520 120.223 115.700 0.006 0.000 2.576 96 S HA 0.108 4.577 4.470 -0.001 0.000 0.272 96 S C 0.973 175.577 174.600 0.008 0.000 1.352 96 S CA -0.512 57.691 58.200 0.004 0.000 1.021 96 S CB 0.445 63.647 63.200 0.004 0.000 0.887 96 S HN 0.748 nan 8.310 nan 0.000 0.542 97 I N 0.592 121.165 120.570 0.006 0.000 2.286 97 I HA -0.080 4.090 4.170 -0.001 0.000 0.245 97 I C 2.799 178.922 176.117 0.010 0.000 1.104 97 I CA 0.988 62.292 61.300 0.008 0.000 1.397 97 I CB -0.445 37.558 38.000 0.005 0.000 1.072 97 I HN 0.651 nan 8.210 nan 0.000 0.417 98 E N 1.193 121.399 120.200 0.010 0.000 2.085 98 E HA -0.241 4.108 4.350 -0.001 0.000 0.194 98 E C 2.237 178.847 176.600 0.018 0.000 0.994 98 E CA 1.282 57.689 56.400 0.012 0.000 0.801 98 E CB -0.188 29.518 29.700 0.011 0.000 0.743 98 E HN 0.324 nan 8.360 nan 0.000 0.453 99 R N 0.255 120.766 120.500 0.018 0.000 2.091 99 R HA -0.091 4.249 4.340 -0.001 0.000 0.238 99 R C 2.469 178.784 176.300 0.026 0.000 1.136 99 R CA 1.551 57.666 56.100 0.024 0.000 0.959 99 R CB 0.031 30.345 30.300 0.023 0.000 0.856 99 R HN 0.049 nan 8.270 nan 0.000 0.437 100 R N 0.040 120.552 120.500 0.020 0.000 2.081 100 R HA -0.101 4.239 4.340 -0.001 0.000 0.235 100 R C 2.285 178.596 176.300 0.020 0.000 1.131 100 R CA 1.641 57.753 56.100 0.019 0.000 0.960 100 R CB -0.159 30.150 30.300 0.015 0.000 0.856 100 R HN 0.179 nan 8.270 nan 0.000 0.436 101 K N 0.510 120.920 120.400 0.017 0.000 2.026 101 K HA -0.162 4.157 4.320 -0.001 0.000 0.208 101 K C 2.085 178.697 176.600 0.020 0.000 1.048 101 K CA 1.125 57.421 56.287 0.016 0.000 0.929 101 K CB -0.284 32.224 32.500 0.014 0.000 0.713 101 K HN 0.016 nan 8.250 nan 0.000 0.439 102 L N 1.637 122.875 121.223 0.026 0.000 1.989 102 L HA -0.176 4.164 4.340 -0.001 0.000 0.211 102 L C 1.931 178.823 176.870 0.036 0.000 1.071 102 L CA 1.607 56.467 54.840 0.034 0.000 0.749 102 L CB -0.487 41.599 42.059 0.045 0.000 0.890 102 L HN 0.153 nan 8.230 nan 0.000 0.431 103 L N -0.646 120.599 121.223 0.038 0.000 2.083 103 L HA -0.242 4.098 4.340 -0.001 0.000 0.209 103 L C 2.692 179.579 176.870 0.027 0.000 1.083 103 L CA 1.509 56.372 54.840 0.039 0.000 0.752 103 L CB -0.586 41.496 42.059 0.038 0.000 0.899 103 L HN 0.341 nan 8.230 nan 0.000 0.433 104 K N 0.039 120.452 120.400 0.022 0.000 2.103 104 K HA -0.126 4.194 4.320 -0.001 0.000 0.204 104 K C 2.131 178.737 176.600 0.009 0.000 1.052 104 K CA 1.129 57.426 56.287 0.016 0.000 0.945 104 K CB -0.015 32.494 32.500 0.014 0.000 0.722 104 K HN 0.268 nan 8.250 nan 0.000 0.443 105 A N 1.115 123.940 122.820 0.008 0.000 1.972 105 A HA -0.109 4.210 4.320 -0.001 0.000 0.219 105 A C 1.850 179.425 177.584 -0.015 0.000 1.169 105 A CA 1.108 53.145 52.037 -0.001 0.000 0.635 105 A CB -0.413 18.590 19.000 0.004 0.000 0.810 105 A HN 0.279 nan 8.150 nan 0.000 0.446 106 L N -1.391 119.824 121.223 -0.013 0.000 2.599 106 L HA 0.173 4.512 4.340 -0.001 0.000 0.230 106 L C 1.655 178.504 176.870 -0.034 0.000 1.141 106 L CA 0.545 55.359 54.840 -0.043 0.000 0.877 106 L CB -0.226 41.821 42.059 -0.021 0.000 1.009 106 L HN 0.597 nan 8.230 nan 0.000 0.447 107 G N -0.351 108.442 108.800 -0.011 0.000 2.176 107 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.232 107 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.232 107 G C 0.331 175.241 174.900 0.017 0.000 0.986 107 G CA -0.104 44.995 45.100 -0.001 0.000 0.643 107 G HN 0.459 nan 8.290 nan 0.000 0.522 108 A N 0.071 122.904 122.820 0.023 0.000 2.354 108 A HA 0.618 4.937 4.320 -0.001 0.000 0.269 108 A C 0.473 178.076 177.584 0.032 0.000 1.109 108 A CA 0.183 52.240 52.037 0.033 0.000 0.800 108 A CB 0.332 19.354 19.000 0.036 0.000 1.045 108 A HN 0.598 nan 8.150 nan 0.000 0.489 109 N N 2.786 121.510 118.700 0.040 0.000 2.411 109 N HA 0.243 4.982 4.740 -0.001 0.000 0.259 109 N C -0.996 174.532 175.510 0.030 0.000 1.103 109 N CA -0.207 52.865 53.050 0.038 0.000 0.954 109 N CB 0.229 38.748 38.487 0.054 0.000 1.085 109 N HN 0.577 nan 8.380 nan 0.000 0.485 110 L N 3.671 124.908 121.223 0.023 0.000 2.276 110 L HA 0.366 4.705 4.340 -0.001 0.000 0.286 110 L C -0.351 176.526 176.870 0.011 0.000 1.061 110 L CA -0.775 54.076 54.840 0.017 0.000 0.807 110 L CB 1.636 43.705 42.059 0.017 0.000 1.177 110 L HN 0.272 nan 8.230 nan 0.000 0.429 111 V N 5.492 125.409 119.914 0.005 0.000 2.349 111 V HA 0.332 4.451 4.120 -0.001 0.000 0.284 111 V C 0.172 176.265 176.094 -0.003 0.000 1.014 111 V CA -0.446 61.852 62.300 -0.004 0.000 0.826 111 V CB 1.719 33.531 31.823 -0.018 0.000 1.009 111 V HN 0.547 nan 8.190 nan 0.000 0.431 112 L N 4.934 126.157 121.223 -0.001 0.000 2.371 112 L HA 0.588 4.927 4.340 -0.001 0.000 0.272 112 L C 0.790 177.657 176.870 -0.005 0.000 1.124 112 L CA 0.194 55.034 54.840 -0.000 0.000 0.816 112 L CB 1.509 43.569 42.059 0.002 0.000 1.129 112 L HN 0.798 nan 8.230 nan 0.000 0.448 113 T N -1.500 113.051 114.554 -0.006 0.000 2.930 113 T HA 0.270 4.620 4.350 -0.001 0.000 0.290 113 T C -0.285 174.408 174.700 -0.011 0.000 1.052 113 T CA -0.985 61.108 62.100 -0.011 0.000 1.017 113 T CB 1.518 70.377 68.868 -0.015 0.000 1.137 113 T HN 0.582 nan 8.240 nan 0.000 0.511 114 E N 0.316 120.508 120.200 -0.014 0.000 2.868 114 E HA 0.008 4.357 4.350 -0.001 0.000 0.246 114 E C 1.540 178.132 176.600 -0.013 0.000 0.962 114 E CA 0.391 56.782 56.400 -0.014 0.000 0.955 114 E CB -0.166 29.523 29.700 -0.018 0.000 0.903 114 E HN 0.860 nan 8.360 nan 0.000 0.524 115 G N 4.254 113.048 108.800 -0.010 0.000 2.469 115 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.219 115 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.219 115 G C 1.412 176.306 174.900 -0.011 0.000 1.150 115 G CA 0.820 45.915 45.100 -0.009 0.000 0.763 115 G HN 0.688 nan 8.290 nan 0.000 0.561 116 A N 0.431 123.244 122.820 -0.013 0.000 1.986 116 A HA -0.053 4.266 4.320 -0.001 0.000 0.220 116 A C 2.241 179.813 177.584 -0.020 0.000 1.171 116 A CA 1.876 53.904 52.037 -0.015 0.000 0.640 116 A CB -0.276 18.715 19.000 -0.015 0.000 0.811 116 A HN 0.377 nan 8.150 nan 0.000 0.451 117 K N -0.900 119.485 120.400 -0.025 0.000 2.459 117 K HA 0.202 4.522 4.320 -0.001 0.000 0.193 117 K C 1.352 177.927 176.600 -0.042 0.000 1.030 117 K CA 0.391 56.656 56.287 -0.037 0.000 1.026 117 K CB -0.289 32.187 32.500 -0.040 0.000 0.809 117 K HN 0.588 nan 8.250 nan 0.000 0.504 118 G N 2.063 110.847 108.800 -0.027 0.000 2.581 118 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.291 118 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.291 118 G C 0.790 175.674 174.900 -0.027 0.000 1.277 118 G CA 0.334 45.423 45.100 -0.019 0.000 0.959 118 G HN 0.046 nan 8.290 nan 0.000 0.554 119 M N 0.186 119.771 119.600 -0.025 0.000 2.159 119 M HA -0.034 4.445 4.480 -0.001 0.000 0.263 119 M C 2.426 178.659 176.300 -0.111 0.000 1.063 119 M CA 2.333 57.611 55.300 -0.037 0.000 1.110 119 M CB -1.277 31.310 32.600 -0.022 0.000 1.374 119 M HN 0.705 nan 8.290 nan 0.000 0.411 120 K N -0.112 120.184 120.400 -0.173 0.000 2.103 120 K HA -0.141 4.178 4.320 -0.001 0.000 0.207 120 K C 1.921 178.449 176.600 -0.120 0.000 1.048 120 K CA 1.685 57.849 56.287 -0.205 0.000 0.930 120 K CB -0.353 32.015 32.500 -0.221 0.000 0.716 120 K HN 0.395 nan 8.250 nan 0.000 0.444 121 G N -0.130 108.620 108.800 -0.082 0.000 2.421 121 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.217 121 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.217 121 G C 1.493 176.367 174.900 -0.043 0.000 1.143 121 G CA 0.674 45.739 45.100 -0.057 0.000 0.784 121 G HN 0.419 nan 8.290 nan 0.000 0.541 122 A N 1.327 124.127 122.820 -0.034 0.000 1.897 122 A HA 0.069 4.389 4.320 -0.001 0.000 0.215 122 A C 2.382 179.958 177.584 -0.014 0.000 1.181 122 A CA 1.489 53.518 52.037 -0.014 0.000 0.620 122 A CB -0.389 18.619 19.000 0.012 0.000 0.821 122 A HN 0.708 nan 8.150 nan 0.000 0.443 123 I N -1.800 118.757 120.570 -0.022 0.000 2.315 123 I HA -0.228 3.942 4.170 -0.001 0.000 0.248 123 I C 2.310 178.407 176.117 -0.033 0.000 1.117 123 I CA 2.187 63.480 61.300 -0.012 0.000 1.404 123 I CB -0.623 37.363 38.000 -0.022 0.000 1.071 123 I HN 0.468 nan 8.210 nan 0.000 0.419 124 Q N 1.622 121.392 119.800 -0.051 0.000 2.030 124 Q HA -0.314 4.026 4.340 -0.001 0.000 0.204 124 Q C 2.254 178.227 176.000 -0.045 0.000 0.986 124 Q CA 2.283 58.056 55.803 -0.050 0.000 0.843 124 Q CB -0.155 28.550 28.738 -0.055 0.000 0.904 124 Q HN 0.476 nan 8.270 nan 0.000 0.420 125 K N 0.352 120.725 120.400 -0.044 0.000 2.097 125 K HA -0.090 4.229 4.320 -0.001 0.000 0.206 125 K C 1.770 178.329 176.600 -0.067 0.000 1.049 125 K CA 1.478 57.736 56.287 -0.050 0.000 0.933 125 K CB -0.603 31.871 32.500 -0.043 0.000 0.717 125 K HN 0.351 nan 8.250 nan 0.000 0.442 126 A N 0.996 123.782 122.820 -0.058 0.000 1.877 126 A HA -0.205 4.114 4.320 -0.001 0.000 0.216 126 A C 1.960 179.494 177.584 -0.084 0.000 1.186 126 A CA 1.938 53.930 52.037 -0.074 0.000 0.620 126 A CB -0.624 18.355 19.000 -0.035 0.000 0.822 126 A HN 0.533 nan 8.150 nan 0.000 0.443 127 E N -0.152 120.016 120.200 -0.053 0.000 2.085 127 E HA -0.225 4.125 4.350 -0.001 0.000 0.194 127 E C 1.975 178.543 176.600 -0.053 0.000 0.994 127 E CA 1.440 57.814 56.400 -0.043 0.000 0.801 127 E CB -0.249 29.433 29.700 -0.029 0.000 0.743 127 E HN 0.761 nan 8.360 nan 0.000 0.453 128 E N 0.687 120.851 120.200 -0.060 0.000 2.072 128 E HA -0.149 4.201 4.350 -0.001 0.000 0.191 128 E C 2.196 178.746 176.600 -0.083 0.000 0.985 128 E CA 0.761 57.128 56.400 -0.055 0.000 0.801 128 E CB -0.104 29.567 29.700 -0.048 0.000 0.750 128 E HN 0.283 nan 8.360 nan 0.000 0.452 129 I N 0.834 121.314 120.570 -0.150 0.000 2.226 129 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 129 I C 2.373 178.306 176.117 -0.307 0.000 1.100 129 I CA 0.766 61.897 61.300 -0.281 0.000 1.374 129 I CB -0.240 37.498 38.000 -0.435 0.000 1.057 129 I HN -0.010 nan 8.210 nan 0.000 0.413 130 V N 1.162 120.949 119.914 -0.212 0.000 2.233 130 V HA -0.328 3.791 4.120 -0.001 0.000 0.247 130 V C 2.747 178.873 176.094 0.053 0.000 1.050 130 V CA 2.140 64.414 62.300 -0.044 0.000 1.010 130 V CB -1.085 30.732 31.823 -0.011 0.000 0.637 130 V HN 0.517 nan 8.190 nan 0.000 0.444 131 A N 0.494 123.322 122.820 0.014 0.000 2.032 131 A HA -0.248 4.072 4.320 -0.001 0.000 0.221 131 A C 2.514 180.126 177.584 0.047 0.000 1.165 131 A CA 2.279 54.333 52.037 0.028 0.000 0.645 131 A CB -0.784 18.221 19.000 0.007 0.000 0.807 131 A HN 0.724 nan 8.150 nan 0.000 0.453 132 S N -1.492 114.238 115.700 0.050 0.000 2.442 132 S HA -0.084 4.386 4.470 -0.001 0.000 0.236 132 S C 0.490 175.168 174.600 0.130 0.000 1.007 132 S CA 1.337 59.582 58.200 0.076 0.000 0.965 132 S CB -0.051 63.189 63.200 0.067 0.000 0.773 132 S HN 0.483 nan 8.310 nan 0.000 0.504 133 D N 0.140 120.656 120.400 0.193 0.000 2.914 133 D HA 0.194 4.834 4.640 -0.001 0.000 0.236 133 D C -2.459 173.952 176.300 0.186 0.000 1.405 133 D CA -1.026 53.075 54.000 0.168 0.000 0.900 133 D CB 1.077 41.967 40.800 0.150 0.000 1.518 133 D HN 0.038 nan 8.370 nan 0.000 0.548 134 P HA -0.166 nan 4.420 nan 0.000 0.221 134 P C 0.996 178.335 177.300 0.065 0.000 1.145 134 P CA 1.055 64.213 63.100 0.097 0.000 0.795 134 P CB 0.649 32.386 31.700 0.061 0.000 0.775 135 Q N -0.100 119.720 119.800 0.034 0.000 2.269 135 Q HA -0.016 4.324 4.340 -0.001 0.000 0.201 135 Q C 2.266 178.251 176.000 -0.025 0.000 0.946 135 Q CA 1.169 56.976 55.803 0.007 0.000 0.877 135 Q CB -0.435 28.302 28.738 -0.001 0.000 0.963 135 Q HN 0.284 nan 8.270 nan 0.000 0.472 136 K N -0.870 119.484 120.400 -0.076 0.000 2.166 136 K HA 0.022 4.342 4.320 -0.001 0.000 0.201 136 K C -0.405 176.049 176.600 -0.242 0.000 1.052 136 K CA 0.468 56.616 56.287 -0.232 0.000 0.969 136 K CB 0.309 32.535 32.500 -0.455 0.000 0.761 136 K HN 0.073 nan 8.250 nan 0.000 0.459 137 Y N 0.572 120.877 120.300 0.009 0.000 2.387 137 Y HA 0.413 4.962 4.550 -0.001 0.000 0.336 137 Y C -0.790 175.105 175.900 -0.008 0.000 1.067 137 Y CA -1.501 56.600 58.100 0.002 0.000 1.114 137 Y CB 1.748 40.210 38.460 0.003 0.000 1.208 137 Y HN -0.076 nan 8.280 nan 0.000 0.458 138 L N 4.548 125.871 121.223 0.167 0.000 2.356 138 L HA 0.538 4.877 4.340 -0.001 0.000 0.277 138 L C -1.595 175.298 176.870 0.038 0.000 0.996 138 L CA -0.878 54.000 54.840 0.064 0.000 0.822 138 L CB 1.364 43.424 42.059 0.001 0.000 1.256 138 L HN 0.623 nan 8.230 nan 0.000 0.413 139 L N 5.833 127.068 121.223 0.021 0.000 2.331 139 L HA 0.476 4.815 4.340 -0.001 0.000 0.278 139 L C -1.181 175.685 176.870 -0.006 0.000 1.106 139 L CA 0.322 55.165 54.840 0.004 0.000 0.824 139 L CB 0.555 42.617 42.059 0.004 0.000 1.142 139 L HN 0.622 nan 8.230 nan 0.000 0.443 140 L N 5.562 126.778 121.223 -0.012 0.000 2.353 140 L HA 0.400 4.739 4.340 -0.001 0.000 0.270 140 L C -0.768 176.098 176.870 -0.006 0.000 1.003 140 L CA -0.607 54.218 54.840 -0.024 0.000 0.862 140 L CB 1.453 43.482 42.059 -0.051 0.000 1.221 140 L HN 0.664 nan 8.230 nan 0.000 0.430 141 Q N 3.270 123.077 119.800 0.012 0.000 2.462 141 Q HA 0.141 4.480 4.340 -0.001 0.000 0.247 141 Q C 0.929 176.948 176.000 0.032 0.000 1.044 141 Q CA -0.549 55.288 55.803 0.056 0.000 0.803 141 Q CB 1.306 30.094 28.738 0.084 0.000 1.190 141 Q HN 0.557 nan 8.270 nan 0.000 0.507 142 Q N 2.796 122.560 119.800 -0.060 0.000 2.297 142 Q HA -0.162 4.177 4.340 -0.001 0.000 0.208 142 Q C 0.129 175.974 176.000 -0.258 0.000 0.981 142 Q CA 1.549 57.226 55.803 -0.209 0.000 0.876 142 Q CB -0.358 28.169 28.738 -0.352 0.000 0.921 142 Q HN 0.730 nan 8.270 nan 0.000 0.446 143 F N 1.810 121.804 119.950 0.074 0.000 2.456 143 F HA 0.002 4.528 4.527 -0.001 0.000 0.298 143 F C 2.309 178.163 175.800 0.091 0.000 1.104 143 F CA 1.135 59.200 58.000 0.107 0.000 1.435 143 F CB 0.243 39.369 39.000 0.209 0.000 1.078 143 F HN 0.280 nan 8.300 nan 0.000 0.546 144 S N -2.471 113.350 115.700 0.201 0.000 2.628 144 S HA 0.100 4.570 4.470 -0.001 0.000 0.246 144 S C 0.486 175.131 174.600 0.075 0.000 1.062 144 S CA -0.519 57.763 58.200 0.136 0.000 1.028 144 S CB -0.390 62.886 63.200 0.127 0.000 0.985 144 S HN 0.146 nan 8.310 nan 0.000 0.551 145 N N 4.494 123.224 118.700 0.050 0.000 2.427 145 N HA 0.171 4.910 4.740 -0.001 0.000 0.269 145 N C -1.670 173.853 175.510 0.022 0.000 1.235 145 N CA -1.371 51.694 53.050 0.025 0.000 0.934 145 N CB 1.265 39.753 38.487 0.002 0.000 1.121 145 N HN 0.154 nan 8.380 nan 0.000 0.480 146 P HA -0.103 nan 4.420 nan 0.000 0.229 146 P C 0.644 177.958 177.300 0.023 0.000 1.150 146 P CA 0.622 63.740 63.100 0.031 0.000 0.765 146 P CB 0.127 31.847 31.700 0.033 0.000 0.783 147 A N 0.009 122.835 122.820 0.010 0.000 2.119 147 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 147 A C 2.270 179.839 177.584 -0.025 0.000 1.153 147 A CA 1.212 53.249 52.037 -0.001 0.000 0.692 147 A CB -1.218 17.778 19.000 -0.008 0.000 0.799 147 A HN 0.186 nan 8.150 nan 0.000 0.458 148 N N 0.878 119.568 118.700 -0.016 0.000 2.047 148 N HA -0.078 4.661 4.740 -0.001 0.000 0.193 148 N C -0.825 174.727 175.510 0.070 0.000 1.055 148 N CA 1.778 54.822 53.050 -0.010 0.000 0.847 148 N CB -0.915 37.568 38.487 -0.007 0.000 1.038 148 N HN 0.264 nan 8.380 nan 0.000 0.427 149 P HA -0.107 nan 4.420 nan 0.000 0.220 149 P C 1.171 178.533 177.300 0.103 0.000 1.148 149 P CA 1.099 64.290 63.100 0.152 0.000 0.803 149 P CB -0.042 31.716 31.700 0.097 0.000 0.782 150 E N 0.050 120.279 120.200 0.049 0.000 2.058 150 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 150 E C 1.967 178.567 176.600 -0.001 0.000 0.997 150 E CA 0.907 57.325 56.400 0.030 0.000 0.801 150 E CB -0.497 29.218 29.700 0.025 0.000 0.746 150 E HN 0.030 nan 8.360 nan 0.000 0.450 151 I N 1.267 121.800 120.570 -0.062 0.000 2.361 151 I HA -0.245 3.924 4.170 -0.001 0.000 0.251 151 I C 1.975 177.982 176.117 -0.183 0.000 1.133 151 I CA 1.492 62.712 61.300 -0.134 0.000 1.413 151 I CB -0.306 37.558 38.000 -0.227 0.000 1.073 151 I HN 0.226 nan 8.210 nan 0.000 0.424 152 H N -0.177 118.872 119.070 -0.035 0.000 2.428 152 H HA -0.072 4.484 4.556 -0.001 0.000 0.296 152 H C 1.968 177.252 175.328 -0.073 0.000 1.062 152 H CA 1.468 57.487 56.048 -0.048 0.000 1.350 152 H CB -0.032 29.720 29.762 -0.016 0.000 1.403 152 H HN 0.521 nan 8.280 nan 0.000 0.533 153 E N 0.709 120.946 120.200 0.062 0.000 2.208 153 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 153 E C 1.433 177.977 176.600 -0.095 0.000 0.988 153 E CA 0.544 56.962 56.400 0.030 0.000 0.828 153 E CB 0.359 30.103 29.700 0.072 0.000 0.763 153 E HN 0.140 nan 8.360 nan 0.000 0.478 154 K N -0.552 119.793 120.400 -0.092 0.000 2.356 154 K HA 0.038 4.357 4.320 -0.001 0.000 0.195 154 K C 1.701 178.192 176.600 -0.182 0.000 1.037 154 K CA 1.143 57.353 56.287 -0.128 0.000 1.014 154 K CB 0.910 33.382 32.500 -0.046 0.000 0.815 154 K HN 0.282 nan 8.250 nan 0.000 0.507 155 T N -3.679 110.768 114.554 -0.180 0.000 3.388 155 T HA 0.015 4.364 4.350 -0.001 0.000 0.254 155 T C 2.000 176.590 174.700 -0.184 0.000 1.002 155 T CA 0.364 62.345 62.100 -0.197 0.000 1.164 155 T CB -0.457 68.306 68.868 -0.175 0.000 1.184 155 T HN -0.136 nan 8.240 nan 0.000 0.399 156 T N 2.034 116.530 114.554 -0.096 0.000 2.665 156 T HA 0.012 4.361 4.350 -0.001 0.000 0.268 156 T C 2.164 176.815 174.700 -0.081 0.000 1.035 156 T CA 1.884 63.972 62.100 -0.021 0.000 1.151 156 T CB -1.229 67.741 68.868 0.170 0.000 0.862 156 T HN 0.615 nan 8.240 nan 0.000 0.438 157 G N 2.364 111.082 108.800 -0.137 0.000 2.453 157 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.215 157 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.215 157 G C -0.672 174.112 174.900 -0.193 0.000 1.201 157 G CA 0.639 45.651 45.100 -0.147 0.000 0.784 157 G HN 0.401 nan 8.290 nan 0.000 0.545 158 P HA -0.041 nan 4.420 nan 0.000 0.216 158 P C 1.622 178.905 177.300 -0.029 0.000 1.150 158 P CA 1.352 64.176 63.100 -0.460 0.000 0.837 158 P CB 0.007 31.368 31.700 -0.565 0.000 0.786 159 E N -0.783 119.375 120.200 -0.069 0.000 2.077 159 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 159 E C 1.978 178.612 176.600 0.057 0.000 0.989 159 E CA 0.957 57.359 56.400 0.004 0.000 0.800 159 E CB -0.547 29.132 29.700 -0.036 0.000 0.746 159 E HN 0.249 nan 8.360 nan 0.000 0.452 160 I N 0.325 120.931 120.570 0.060 0.000 2.252 160 I HA -0.246 3.924 4.170 -0.001 0.000 0.245 160 I C 2.321 178.523 176.117 0.142 0.000 1.102 160 I CA 0.857 62.208 61.300 0.084 0.000 1.385 160 I CB -0.276 37.748 38.000 0.040 0.000 1.064 160 I HN 0.380 nan 8.210 nan 0.000 0.414 161 W N 2.054 123.385 121.300 0.051 0.000 2.379 161 W HA -0.176 4.483 4.660 -0.001 0.000 0.307 161 W C 2.306 178.870 176.519 0.075 0.000 1.200 161 W CA 1.343 58.748 57.345 0.098 0.000 1.297 161 W CB 0.008 29.615 29.460 0.245 0.000 1.140 161 W HN 0.102 nan 8.180 nan 0.000 0.507 162 E N 0.576 120.880 120.200 0.173 0.000 2.072 162 E HA -0.174 4.176 4.350 -0.001 0.000 0.191 162 E C 1.495 178.089 176.600 -0.011 0.000 0.985 162 E CA 1.421 57.861 56.400 0.067 0.000 0.801 162 E CB -0.700 29.073 29.700 0.122 0.000 0.750 162 E HN 0.293 nan 8.360 nan 0.000 0.452 163 D N -0.132 120.275 120.400 0.012 0.000 2.219 163 D HA -0.084 4.556 4.640 -0.001 0.000 0.205 163 D C 1.708 177.984 176.300 -0.041 0.000 0.970 163 D CA 1.548 55.548 54.000 0.001 0.000 0.851 163 D CB -0.158 40.659 40.800 0.028 0.000 0.943 163 D HN 0.284 nan 8.370 nan 0.000 0.488 164 T N -2.809 111.691 114.554 -0.091 0.000 3.105 164 T HA 0.061 4.410 4.350 -0.001 0.000 0.253 164 T C 0.074 174.637 174.700 -0.229 0.000 1.047 164 T CA -0.319 61.703 62.100 -0.129 0.000 0.944 164 T CB 0.269 69.066 68.868 -0.119 0.000 1.016 164 T HN -0.230 nan 8.240 nan 0.000 0.544 165 D N 1.578 121.818 120.400 -0.266 0.000 2.701 165 D HA -0.160 4.479 4.640 -0.001 0.000 0.235 165 D C 1.321 177.281 176.300 -0.566 0.000 1.155 165 D CA 1.574 55.381 54.000 -0.323 0.000 0.649 165 D CB -1.710 38.985 40.800 -0.175 0.000 1.050 165 D HN 0.921 nan 8.370 nan 0.000 0.425 166 G N -0.421 107.741 108.800 -1.064 0.000 2.168 166 G HA2 -0.399 3.561 3.960 -0.001 0.000 0.263 166 G HA3 -0.399 3.561 3.960 -0.001 0.000 0.263 166 G C 0.809 175.266 174.900 -0.738 0.000 0.977 166 G CA 0.561 44.666 45.100 -1.658 0.000 0.659 166 G HN 0.415 nan 8.290 nan 0.000 0.533 167 Q N -0.459 119.098 119.800 -0.406 0.000 2.365 167 Q HA 0.263 4.602 4.340 -0.001 0.000 0.203 167 Q C 1.298 177.241 176.000 -0.094 0.000 0.929 167 Q CA 0.287 55.976 55.803 -0.190 0.000 0.948 167 Q CB 0.373 29.032 28.738 -0.131 0.000 1.043 167 Q HN 0.690 nan 8.270 nan 0.000 0.505 168 V N 1.827 121.690 119.914 -0.085 0.000 2.572 168 V HA -0.005 4.114 4.120 -0.001 0.000 0.291 168 V C 0.391 176.535 176.094 0.082 0.000 1.039 168 V CA 0.497 62.818 62.300 0.033 0.000 1.055 168 V CB 0.759 32.634 31.823 0.085 0.000 0.969 168 V HN 0.176 nan 8.190 nan 0.000 0.482 169 D N 4.398 124.857 120.400 0.098 0.000 2.455 169 D HA 0.192 4.831 4.640 -0.001 0.000 0.228 169 D C -0.121 176.270 176.300 0.151 0.000 1.070 169 D CA 0.648 54.711 54.000 0.106 0.000 0.881 169 D CB 1.284 42.128 40.800 0.074 0.000 1.087 169 D HN 0.434 nan 8.370 nan 0.000 0.498 170 V N 1.304 121.330 119.914 0.186 0.000 2.841 170 V HA 0.391 4.510 4.120 -0.001 0.000 0.310 170 V C -1.416 174.836 176.094 0.263 0.000 1.090 170 V CA -0.985 61.451 62.300 0.226 0.000 0.930 170 V CB 2.872 34.847 31.823 0.253 0.000 1.014 170 V HN -0.061 nan 8.190 nan 0.000 0.425 171 F N 5.487 125.487 119.950 0.083 0.000 2.507 171 F HA 0.732 5.259 4.527 -0.001 0.000 0.328 171 F C -0.777 175.041 175.800 0.030 0.000 1.136 171 F CA -1.088 56.947 58.000 0.058 0.000 0.930 171 F CB 1.162 40.202 39.000 0.066 0.000 1.166 171 F HN 0.350 nan 8.300 nan 0.000 0.436 172 I N 4.990 125.195 120.570 -0.607 0.000 2.378 172 I HA 0.408 4.577 4.170 -0.001 0.000 0.291 172 I C -0.472 175.186 176.117 -0.766 0.000 0.992 172 I CA -0.682 60.283 61.300 -0.558 0.000 1.154 172 I CB 1.792 39.630 38.000 -0.270 0.000 1.315 172 I HN 0.572 nan 8.210 nan 0.000 0.448 173 S N 4.291 119.617 115.700 -0.622 0.000 2.672 173 S HA 0.619 5.088 4.470 -0.001 0.000 0.291 173 S C -0.242 174.211 174.600 -0.244 0.000 1.145 173 S CA -0.566 57.364 58.200 -0.450 0.000 1.013 173 S CB 1.369 64.296 63.200 -0.455 0.000 1.017 173 S HN 0.800 nan 8.310 nan 0.000 0.487 174 G N 2.889 111.582 108.800 -0.177 0.000 2.378 174 G HA2 0.469 4.428 3.960 -0.001 0.000 0.255 174 G HA3 0.469 4.428 3.960 -0.001 0.000 0.255 174 G C -0.454 174.380 174.900 -0.110 0.000 1.270 174 G CA -0.256 44.767 45.100 -0.128 0.000 0.876 174 G HN 0.742 nan 8.290 nan 0.000 0.521 175 V N 3.000 122.853 119.914 -0.102 0.000 2.432 175 V HA 0.568 4.687 4.120 -0.001 0.000 0.275 175 V C 1.095 177.148 176.094 -0.069 0.000 1.043 175 V CA 0.670 62.919 62.300 -0.085 0.000 0.925 175 V CB 1.040 32.813 31.823 -0.083 0.000 0.985 175 V HN 0.920 nan 8.190 nan 0.000 0.466 176 G N 2.960 111.731 108.800 -0.049 0.000 2.531 176 G HA2 0.028 3.987 3.960 -0.001 0.000 0.210 176 G HA3 0.028 3.987 3.960 -0.001 0.000 0.210 176 G C 1.332 176.243 174.900 0.019 0.000 1.547 176 G CA 0.883 45.977 45.100 -0.010 0.000 0.740 176 G HN 0.652 nan 8.290 nan 0.000 0.611 177 T N -2.240 112.293 114.554 -0.036 0.000 3.054 177 T HA 0.352 4.701 4.350 -0.001 0.000 0.259 177 T C 1.993 176.695 174.700 0.004 0.000 1.092 177 T CA 1.214 63.288 62.100 -0.044 0.000 1.121 177 T CB 0.142 68.869 68.868 -0.236 0.000 0.912 177 T HN 1.703 nan 8.240 nan 0.000 0.489 178 G N 0.367 109.149 108.800 -0.030 0.000 2.176 178 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.253 178 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.253 178 G C 1.176 176.064 174.900 -0.020 0.000 0.979 178 G CA 0.131 45.217 45.100 -0.023 0.000 0.641 178 G HN 0.931 nan 8.290 nan 0.000 0.530 179 G N -0.128 108.659 108.800 -0.021 0.000 2.422 179 G HA2 -0.006 3.954 3.960 -0.001 0.000 0.218 179 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.218 179 G C 1.658 176.493 174.900 -0.109 0.000 1.146 179 G CA 2.401 47.516 45.100 0.025 0.000 0.769 179 G HN 0.648 nan 8.290 nan 0.000 0.547 180 T N 0.949 115.258 114.554 -0.409 0.000 2.701 180 T HA -0.086 4.264 4.350 -0.001 0.000 0.263 180 T C 2.284 176.924 174.700 -0.100 0.000 1.040 180 T CA 1.083 62.762 62.100 -0.701 0.000 1.147 180 T CB -0.271 68.299 68.868 -0.497 0.000 0.865 180 T HN 0.183 nan 8.240 nan 0.000 0.426 181 L N 0.594 121.827 121.223 0.016 0.000 2.012 181 L HA -0.176 4.164 4.340 -0.001 0.000 0.210 181 L C 2.576 179.537 176.870 0.151 0.000 1.073 181 L CA 1.593 56.544 54.840 0.184 0.000 0.748 181 L CB -0.746 41.345 42.059 0.053 0.000 0.891 181 L HN 0.258 nan 8.230 nan 0.000 0.431 182 T N -0.529 114.067 114.554 0.069 0.000 2.674 182 T HA -0.132 4.217 4.350 -0.001 0.000 0.265 182 T C 1.605 176.346 174.700 0.068 0.000 1.039 182 T CA 1.348 63.488 62.100 0.066 0.000 1.150 182 T CB -0.813 68.088 68.868 0.054 0.000 0.864 182 T HN 0.636 nan 8.240 nan 0.000 0.427 183 G N 0.846 109.692 108.800 0.077 0.000 2.404 183 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.215 183 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.215 183 G C 1.730 176.670 174.900 0.067 0.000 1.174 183 G CA 0.798 45.957 45.100 0.098 0.000 0.780 183 G HN 0.421 nan 8.290 nan 0.000 0.537 184 V N 1.015 120.932 119.914 0.006 0.000 2.343 184 V HA -0.180 3.939 4.120 -0.001 0.000 0.247 184 V C 3.170 179.196 176.094 -0.112 0.000 1.051 184 V CA 2.362 64.574 62.300 -0.147 0.000 1.036 184 V CB -0.875 30.607 31.823 -0.569 0.000 0.654 184 V HN 0.387 nan 8.190 nan 0.000 0.451 185 T N -0.538 113.998 114.554 -0.029 0.000 2.777 185 T HA -0.174 4.175 4.350 -0.001 0.000 0.266 185 T C 2.069 176.772 174.700 0.005 0.000 1.040 185 T CA 1.354 63.466 62.100 0.019 0.000 1.141 185 T CB -0.228 68.700 68.868 0.101 0.000 0.868 185 T HN 0.402 nan 8.240 nan 0.000 0.444 186 R N -0.332 120.182 120.500 0.024 0.000 2.091 186 R HA -0.100 4.239 4.340 -0.001 0.000 0.238 186 R C 2.294 178.583 176.300 -0.018 0.000 1.136 186 R CA 1.457 57.563 56.100 0.009 0.000 0.959 186 R CB -0.455 29.866 30.300 0.034 0.000 0.856 186 R HN 0.422 nan 8.270 nan 0.000 0.437 187 Y N 1.294 121.535 120.300 -0.098 0.000 2.114 187 Y HA -0.178 4.371 4.550 -0.001 0.000 0.284 187 Y C 1.952 177.717 175.900 -0.225 0.000 1.143 187 Y CA 1.514 59.528 58.100 -0.145 0.000 1.135 187 Y CB -0.140 38.243 38.460 -0.129 0.000 0.980 187 Y HN -0.067 nan 8.280 nan 0.000 0.499 188 I N -0.317 120.128 120.570 -0.207 0.000 2.233 188 I HA -0.246 3.924 4.170 -0.001 0.000 0.243 188 I C 2.261 178.203 176.117 -0.291 0.000 1.093 188 I CA 1.439 62.556 61.300 -0.304 0.000 1.380 188 I CB -0.385 37.610 38.000 -0.008 0.000 1.067 188 I HN 0.093 nan 8.210 nan 0.000 0.413 189 K N 0.731 121.041 120.400 -0.149 0.000 2.116 189 K HA -0.009 4.311 4.320 -0.001 0.000 0.203 189 K C 2.011 178.518 176.600 -0.155 0.000 1.052 189 K CA 1.204 57.426 56.287 -0.109 0.000 0.952 189 K CB -0.191 32.287 32.500 -0.037 0.000 0.729 189 K HN 0.394 nan 8.250 nan 0.000 0.446 190 G N 0.465 109.160 108.800 -0.175 0.000 2.624 190 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.216 190 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.216 190 G C 1.429 176.179 174.900 -0.251 0.000 1.274 190 G CA 0.684 45.685 45.100 -0.165 0.000 0.856 190 G HN 0.114 nan 8.290 nan 0.000 0.555 191 T N 1.301 115.651 114.554 -0.340 0.000 2.720 191 T HA -0.070 4.280 4.350 -0.001 0.000 0.268 191 T C 2.135 176.503 174.700 -0.553 0.000 1.037 191 T CA 1.303 63.148 62.100 -0.425 0.000 1.144 191 T CB -0.068 68.487 68.868 -0.522 0.000 0.864 191 T HN 0.038 nan 8.240 nan 0.000 0.444 192 K N 0.253 120.176 120.400 -0.795 0.000 2.426 192 K HA 0.246 4.566 4.320 -0.001 0.000 0.193 192 K C 1.726 178.035 176.600 -0.485 0.000 1.028 192 K CA 0.553 56.335 56.287 -0.842 0.000 1.047 192 K CB -0.224 31.286 32.500 -1.650 0.000 0.821 192 K HN 0.492 nan 8.250 nan 0.000 0.513 193 G N 2.017 110.616 108.800 -0.335 0.000 2.168 193 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.263 193 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.263 193 G C 0.332 175.166 174.900 -0.110 0.000 0.977 193 G CA 0.723 45.715 45.100 -0.180 0.000 0.659 193 G HN 0.364 nan 8.290 nan 0.000 0.533 194 K N 1.730 122.057 120.400 -0.121 0.000 2.243 194 K HA 0.327 4.646 4.320 -0.001 0.000 0.232 194 K C 2.081 178.687 176.600 0.010 0.000 1.237 194 K CA 0.625 56.918 56.287 0.010 0.000 1.161 194 K CB -0.446 32.139 32.500 0.141 0.000 1.505 194 K HN 0.373 nan 8.250 nan 0.000 0.271 195 T N -1.099 113.453 114.554 -0.004 0.000 2.929 195 T HA -0.159 4.191 4.350 -0.001 0.000 0.271 195 T C 0.924 175.636 174.700 0.021 0.000 1.085 195 T CA 1.321 63.422 62.100 0.001 0.000 1.125 195 T CB -0.217 68.647 68.868 -0.007 0.000 0.874 195 T HN 0.596 nan 8.240 nan 0.000 0.494 196 D N 0.599 121.018 120.400 0.031 0.000 2.325 196 D HA 0.193 4.832 4.640 -0.001 0.000 0.225 196 D C 0.513 176.844 176.300 0.053 0.000 1.096 196 D CA -0.641 53.378 54.000 0.032 0.000 0.844 196 D CB -0.635 40.175 40.800 0.018 0.000 0.925 196 D HN 0.430 nan 8.370 nan 0.000 0.513 197 L N 0.642 121.911 121.223 0.077 0.000 2.485 197 L HA 0.193 4.533 4.340 -0.001 0.000 0.275 197 L C -0.309 176.628 176.870 0.112 0.000 1.207 197 L CA 0.075 54.983 54.840 0.113 0.000 0.855 197 L CB 0.354 42.492 42.059 0.132 0.000 1.114 197 L HN 0.006 nan 8.230 nan 0.000 0.485 198 I N 4.833 125.487 120.570 0.140 0.000 2.307 198 I HA 0.183 4.352 4.170 -0.001 0.000 0.289 198 I C 0.001 176.225 176.117 0.179 0.000 1.021 198 I CA -0.197 61.195 61.300 0.152 0.000 1.224 198 I CB 0.854 38.974 38.000 0.200 0.000 1.376 198 I HN 0.608 nan 8.210 nan 0.000 0.470 199 T N 6.240 120.886 114.554 0.153 0.000 2.743 199 T HA 0.372 4.721 4.350 -0.001 0.000 0.293 199 T C -0.057 174.687 174.700 0.073 0.000 0.945 199 T CA -0.313 61.883 62.100 0.159 0.000 1.030 199 T CB 1.089 70.062 68.868 0.175 0.000 0.912 199 T HN 0.165 nan 8.240 nan 0.000 0.483 200 V N 3.214 123.126 119.914 -0.004 0.000 2.409 200 V HA 0.691 4.810 4.120 -0.001 0.000 0.291 200 V C 0.293 176.314 176.094 -0.121 0.000 1.020 200 V CA -1.112 61.153 62.300 -0.059 0.000 0.848 200 V CB 1.316 33.084 31.823 -0.092 0.000 0.990 200 V HN 1.033 nan 8.190 nan 0.000 0.430 201 A N 4.957 127.725 122.820 -0.086 0.000 2.309 201 A HA 0.819 5.139 4.320 -0.001 0.000 0.298 201 A C -0.492 177.026 177.584 -0.110 0.000 1.165 201 A CA -0.428 51.549 52.037 -0.101 0.000 0.821 201 A CB 1.081 20.042 19.000 -0.066 0.000 1.102 201 A HN 0.678 nan 8.150 nan 0.000 0.500 202 V N 2.851 122.689 119.914 -0.126 0.000 2.555 202 V HA 0.612 4.731 4.120 -0.001 0.000 0.302 202 V C -0.052 175.970 176.094 -0.120 0.000 1.038 202 V CA -0.393 61.834 62.300 -0.122 0.000 0.887 202 V CB 1.372 33.117 31.823 -0.130 0.000 0.991 202 V HN 1.114 nan 8.190 nan 0.000 0.434 203 E N 4.647 124.773 120.200 -0.124 0.000 2.449 203 E HA 0.641 4.991 4.350 -0.001 0.000 0.278 203 E C -3.193 173.299 176.600 -0.179 0.000 0.992 203 E CA -2.515 53.791 56.400 -0.156 0.000 0.807 203 E CB 2.479 32.095 29.700 -0.140 0.000 1.350 203 E HN 0.356 nan 8.360 nan 0.000 0.462 204 P HA 0.058 nan 4.420 nan 0.000 0.280 204 P C 0.742 177.948 177.300 -0.157 0.000 1.244 204 P CA -0.148 62.792 63.100 -0.267 0.000 0.784 204 P CB 1.037 32.385 31.700 -0.586 0.000 0.913 205 T N -1.609 112.890 114.554 -0.093 0.000 2.759 205 T HA -0.186 4.164 4.350 -0.001 0.000 0.269 205 T C 0.960 175.635 174.700 -0.041 0.000 1.042 205 T CA 1.437 63.503 62.100 -0.058 0.000 1.140 205 T CB -0.806 68.039 68.868 -0.037 0.000 0.864 205 T HN 0.266 nan 8.240 nan 0.000 0.455 206 D N 0.937 121.321 120.400 -0.026 0.000 2.363 206 D HA 0.120 4.759 4.640 -0.001 0.000 0.220 206 D C 0.722 177.030 176.300 0.013 0.000 0.994 206 D CA 0.520 54.526 54.000 0.010 0.000 0.890 206 D CB 0.138 40.972 40.800 0.056 0.000 0.906 206 D HN 0.457 nan 8.370 nan 0.000 0.530 207 S N 0.538 116.217 115.700 -0.035 0.000 2.606 207 S HA 0.163 4.633 4.470 -0.001 0.000 0.156 207 S C -2.689 171.869 174.600 -0.069 0.000 1.308 207 S CA -0.850 57.335 58.200 -0.024 0.000 1.228 207 S CB 0.748 63.965 63.200 0.028 0.000 1.568 207 S HN -0.140 nan 8.310 nan 0.000 0.397 208 P HA 0.136 nan 4.420 nan 0.000 0.228 208 P C 1.304 178.580 177.300 -0.039 0.000 1.748 208 P CA -0.087 62.979 63.100 -0.055 0.000 0.909 208 P CB -0.089 31.585 31.700 -0.043 0.000 1.882 209 V N -1.809 118.082 119.914 -0.039 0.000 2.626 209 V HA -0.190 3.930 4.120 -0.001 0.000 0.252 209 V C 2.010 178.090 176.094 -0.024 0.000 1.067 209 V CA 1.097 63.384 62.300 -0.022 0.000 1.081 209 V CB -1.244 30.572 31.823 -0.012 0.000 0.686 209 V HN 0.075 nan 8.190 nan 0.000 0.468 210 I N 1.174 121.720 120.570 -0.040 0.000 2.286 210 I HA -0.053 4.116 4.170 -0.001 0.000 0.245 210 I C 2.972 179.075 176.117 -0.023 0.000 1.104 210 I CA 1.412 62.692 61.300 -0.033 0.000 1.397 210 I CB -0.688 37.284 38.000 -0.046 0.000 1.072 210 I HN 0.357 nan 8.210 nan 0.000 0.417 211 A N 0.416 123.219 122.820 -0.028 0.000 1.877 211 A HA -0.268 4.051 4.320 -0.001 0.000 0.216 211 A C 2.264 179.841 177.584 -0.011 0.000 1.186 211 A CA 1.667 53.692 52.037 -0.020 0.000 0.620 211 A CB -0.691 18.295 19.000 -0.024 0.000 0.822 211 A HN 0.436 nan 8.150 nan 0.000 0.443 212 Q N -0.652 119.142 119.800 -0.011 0.000 2.030 212 Q HA -0.172 4.168 4.340 -0.001 0.000 0.204 212 Q C 2.465 178.466 176.000 0.002 0.000 0.986 212 Q CA 1.757 57.558 55.803 -0.003 0.000 0.843 212 Q CB -0.445 28.292 28.738 -0.001 0.000 0.904 212 Q HN 0.687 nan 8.270 nan 0.000 0.420 213 A N 0.669 123.491 122.820 0.003 0.000 1.908 213 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 213 A C 2.015 179.603 177.584 0.007 0.000 1.181 213 A CA 1.250 53.292 52.037 0.009 0.000 0.627 213 A CB -0.684 18.323 19.000 0.012 0.000 0.818 213 A HN 0.328 nan 8.150 nan 0.000 0.445 214 L N -1.197 120.028 121.223 0.003 0.000 2.376 214 L HA -0.060 4.280 4.340 -0.001 0.000 0.219 214 L C 2.572 179.445 176.870 0.005 0.000 1.133 214 L CA 0.692 55.535 54.840 0.005 0.000 0.816 214 L CB -0.261 41.799 42.059 0.003 0.000 0.933 214 L HN 0.442 nan 8.230 nan 0.000 0.449 215 A N -0.644 122.178 122.820 0.003 0.000 2.275 215 A HA 0.349 4.668 4.320 -0.001 0.000 0.212 215 A C 1.721 179.307 177.584 0.004 0.000 1.201 215 A CA 0.616 52.654 52.037 0.003 0.000 0.843 215 A CB -0.193 18.808 19.000 0.001 0.000 0.873 215 A HN 0.456 nan 8.150 nan 0.000 0.492 216 G N -0.413 108.391 108.800 0.006 0.000 2.148 216 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.254 216 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.254 216 G C -0.015 174.888 174.900 0.006 0.000 0.981 216 G CA 0.560 45.664 45.100 0.007 0.000 0.670 216 G HN 0.623 nan 8.290 nan 0.000 0.528 217 E N 0.006 120.210 120.200 0.005 0.000 2.312 217 E HA 0.471 4.821 4.350 -0.001 0.000 0.259 217 E C 0.427 177.031 176.600 0.007 0.000 1.122 217 E CA -0.612 55.791 56.400 0.005 0.000 0.922 217 E CB 0.827 30.529 29.700 0.003 0.000 1.109 217 E HN 0.375 nan 8.360 nan 0.000 0.442 218 E N 1.054 121.258 120.200 0.007 0.000 2.360 218 E HA 0.042 4.391 4.350 -0.001 0.000 0.269 218 E C -0.768 175.839 176.600 0.012 0.000 1.022 218 E CA -0.555 55.850 56.400 0.009 0.000 0.887 218 E CB 0.517 30.221 29.700 0.007 0.000 0.990 218 E HN 0.200 nan 8.360 nan 0.000 0.426 219 I N 5.142 125.722 120.570 0.017 0.000 2.436 219 I HA 0.032 4.202 4.170 -0.001 0.000 0.289 219 I C -0.122 176.009 176.117 0.023 0.000 1.083 219 I CA 0.595 61.909 61.300 0.023 0.000 1.372 219 I CB 0.446 38.469 38.000 0.039 0.000 1.408 219 I HN 0.332 nan 8.210 nan 0.000 0.516 220 K N 8.485 128.897 120.400 0.020 0.000 2.621 220 K HA 0.402 4.722 4.320 -0.001 0.000 0.233 220 K C -2.518 174.096 176.600 0.023 0.000 0.972 220 K CA -1.459 54.839 56.287 0.020 0.000 0.988 220 K CB 1.619 34.127 32.500 0.013 0.000 1.187 220 K HN 0.303 nan 8.250 nan 0.000 0.471 221 P HA 0.316 nan 4.420 nan 0.000 0.277 221 P C -0.189 177.139 177.300 0.046 0.000 1.271 221 P CA -0.269 62.857 63.100 0.044 0.000 0.795 221 P CB 1.284 33.023 31.700 0.065 0.000 1.101 222 G N -0.718 108.123 108.800 0.068 0.000 2.692 222 G HA2 0.562 4.521 3.960 -0.001 0.000 0.291 222 G HA3 0.562 4.521 3.960 -0.001 0.000 0.291 222 G C -3.257 171.708 174.900 0.108 0.000 1.423 222 G CA -1.234 43.906 45.100 0.067 0.000 0.843 222 G HN 0.231 nan 8.290 nan 0.000 0.486 223 P HA 0.306 nan 4.420 nan 0.000 0.271 223 P C -0.582 176.764 177.300 0.076 0.000 1.218 223 P CA 0.013 63.127 63.100 0.024 0.000 0.780 223 P CB 0.703 32.400 31.700 -0.004 0.000 0.901 224 H N -0.307 118.762 119.070 -0.002 0.000 2.948 224 H HA 0.387 4.943 4.556 0.001 0.000 0.315 224 H C -0.864 174.461 175.328 -0.005 0.000 1.360 224 H CA -0.885 55.159 56.048 -0.006 0.000 1.125 224 H CB 0.981 30.737 29.762 -0.010 0.000 1.844 224 H HN 0.234 nan 8.280 nan 0.000 0.529 225 K N 0.945 121.385 120.400 0.067 0.000 2.414 225 K HA 0.351 4.670 4.320 -0.001 0.000 0.204 225 K C 0.217 176.876 176.600 0.099 0.000 1.026 225 K CA -0.029 56.262 56.287 0.007 0.000 1.108 225 K CB 0.598 33.107 32.500 0.014 0.000 0.855 225 K HN 0.370 nan 8.250 nan 0.000 0.517 226 I N 3.218 124.000 120.570 0.354 0.000 2.227 226 I HA 0.028 4.198 4.170 -0.001 0.000 0.297 226 I C -0.020 176.214 176.117 0.195 0.000 1.173 226 I CA -0.229 61.204 61.300 0.221 0.000 1.356 226 I CB -0.282 37.804 38.000 0.142 0.000 1.485 226 I HN 0.056 nan 8.210 nan 0.000 0.604 227 Q N 4.005 123.854 119.800 0.081 0.000 2.283 227 Q HA 0.136 4.476 4.340 -0.001 0.000 0.301 227 Q C 1.313 177.352 176.000 0.064 0.000 1.063 227 Q CA 0.945 56.780 55.803 0.053 0.000 0.952 227 Q CB 0.533 29.283 28.738 0.019 0.000 1.166 227 Q HN 0.950 nan 8.270 nan 0.000 0.381 228 G N 1.983 110.825 108.800 0.071 0.000 2.254 228 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.225 228 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.225 228 G C 0.153 175.086 174.900 0.056 0.000 1.003 228 G CA 0.106 45.238 45.100 0.053 0.000 0.622 228 G HN 0.717 nan 8.290 nan 0.000 0.507 229 I N -3.221 117.399 120.570 0.083 0.000 3.206 229 I HA 0.793 4.963 4.170 -0.001 0.000 0.313 229 I C 0.943 177.102 176.117 0.070 0.000 1.103 229 I CA -0.709 60.612 61.300 0.034 0.000 0.985 229 I CB 1.990 39.968 38.000 -0.035 0.000 1.240 229 I HN 1.654 nan 8.210 nan 0.000 0.464 230 G N 1.899 110.670 108.800 -0.048 0.000 2.385 230 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.294 230 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.294 230 G C 0.552 175.497 174.900 0.074 0.000 1.070 230 G CA 0.220 45.273 45.100 -0.078 0.000 1.172 230 G HN 1.397 nan 8.290 nan 0.000 0.516 231 A N -0.049 122.732 122.820 -0.065 0.000 2.168 231 A HA 0.502 4.822 4.320 -0.001 0.000 0.215 231 A C 2.744 180.297 177.584 -0.051 0.000 1.152 231 A CA 1.949 53.921 52.037 -0.108 0.000 0.716 231 A CB -0.304 18.436 19.000 -0.433 0.000 0.794 231 A HN 2.734 nan 8.150 nan 0.000 0.465 232 G N -2.304 106.461 108.800 -0.058 0.000 2.157 232 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.248 232 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.248 232 G C 0.076 175.061 174.900 0.142 0.000 0.979 232 G CA 0.527 45.663 45.100 0.061 0.000 0.650 232 G HN 1.593 nan 8.290 nan 0.000 0.529 233 F N -1.943 117.988 119.950 -0.031 0.000 2.745 233 F HA 0.799 5.325 4.527 -0.002 0.000 0.316 233 F C -0.692 175.095 175.800 -0.021 0.000 1.155 233 F CA -2.335 55.641 58.000 -0.040 0.000 0.937 233 F CB 0.738 39.691 39.000 -0.078 0.000 1.361 233 F HN -0.065 nan 8.300 nan 0.000 0.472 234 I N 2.747 123.421 120.570 0.174 0.000 2.281 234 I HA 0.330 4.500 4.170 -0.001 0.000 0.293 234 I C -2.373 173.857 176.117 0.187 0.000 1.085 234 I CA -2.236 59.104 61.300 0.067 0.000 1.257 234 I CB -0.019 38.031 38.000 0.084 0.000 1.430 234 I HN 0.382 nan 8.210 nan 0.000 0.489 235 P HA 0.112 nan 4.420 nan 0.000 0.269 235 P C 1.256 178.686 177.300 0.217 0.000 1.209 235 P CA -0.088 63.164 63.100 0.254 0.000 0.776 235 P CB 0.806 32.638 31.700 0.219 0.000 0.876 236 G N 2.022 110.970 108.800 0.247 0.000 2.470 236 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.220 236 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.220 236 G C 1.081 176.054 174.900 0.122 0.000 1.121 236 G CA 0.397 45.591 45.100 0.157 0.000 0.766 236 G HN 0.461 nan 8.290 nan 0.000 0.553 237 N N -0.002 118.778 118.700 0.133 0.000 2.383 237 N HA 0.096 4.835 4.740 -0.001 0.000 0.192 237 N C 0.045 175.593 175.510 0.065 0.000 1.141 237 N CA 0.014 53.117 53.050 0.088 0.000 0.851 237 N CB 0.319 38.849 38.487 0.072 0.000 0.976 237 N HN 0.222 nan 8.380 nan 0.000 0.465 238 L N 1.437 122.698 121.223 0.064 0.000 2.262 238 L HA 0.217 4.557 4.340 -0.001 0.000 0.288 238 L C -0.613 176.282 176.870 0.041 0.000 1.035 238 L CA -0.388 54.475 54.840 0.039 0.000 0.820 238 L CB 1.010 43.081 42.059 0.021 0.000 1.204 238 L HN -0.170 nan 8.230 nan 0.000 0.424 239 D N 5.144 125.568 120.400 0.039 0.000 2.441 239 D HA 0.117 4.757 4.640 -0.001 0.000 0.221 239 D C 1.300 177.619 176.300 0.031 0.000 1.156 239 D CA -0.218 53.804 54.000 0.037 0.000 0.896 239 D CB 0.940 41.763 40.800 0.037 0.000 1.028 239 D HN 0.535 nan 8.370 nan 0.000 0.509 240 L N 3.168 124.407 121.223 0.027 0.000 2.129 240 L HA -0.200 4.139 4.340 -0.001 0.000 0.212 240 L C 2.207 179.090 176.870 0.022 0.000 1.087 240 L CA 1.077 55.930 54.840 0.022 0.000 0.757 240 L CB -0.189 41.882 42.059 0.020 0.000 0.896 240 L HN 0.332 nan 8.230 nan 0.000 0.434 241 K N 0.047 120.461 120.400 0.024 0.000 2.283 241 K HA -0.085 4.235 4.320 -0.001 0.000 0.202 241 K C 1.800 178.415 176.600 0.026 0.000 1.048 241 K CA 0.854 57.154 56.287 0.022 0.000 0.948 241 K CB -0.042 32.470 32.500 0.020 0.000 0.742 241 K HN 0.369 nan 8.250 nan 0.000 0.458 242 L N 0.976 122.218 121.223 0.032 0.000 2.558 242 L HA 0.129 4.469 4.340 -0.001 0.000 0.225 242 L C 0.679 177.579 176.870 0.050 0.000 1.128 242 L CA -0.008 54.856 54.840 0.041 0.000 0.868 242 L CB -0.060 42.029 42.059 0.049 0.000 1.006 242 L HN 0.075 nan 8.230 nan 0.000 0.454 243 I N 0.523 121.117 120.570 0.039 0.000 2.352 243 I HA 0.018 4.187 4.170 -0.001 0.000 0.290 243 I C 0.626 176.765 176.117 0.037 0.000 1.036 243 I CA -0.023 61.298 61.300 0.036 0.000 1.336 243 I CB 1.109 39.120 38.000 0.018 0.000 1.407 243 I HN 0.056 nan 8.210 nan 0.000 0.497 244 D N 4.880 125.310 120.400 0.050 0.000 2.301 244 D HA 0.061 4.701 4.640 -0.001 0.000 0.206 244 D C 0.560 176.892 176.300 0.054 0.000 0.979 244 D CA 0.940 54.973 54.000 0.055 0.000 0.874 244 D CB 0.742 41.587 40.800 0.075 0.000 0.968 244 D HN 0.447 nan 8.370 nan 0.000 0.510 245 K N 0.421 120.847 120.400 0.043 0.000 2.546 245 K HA 0.387 4.706 4.320 -0.001 0.000 0.264 245 K C -1.900 174.697 176.600 -0.006 0.000 0.937 245 K CA -0.501 55.804 56.287 0.031 0.000 0.833 245 K CB 2.700 35.237 32.500 0.062 0.000 1.378 245 K HN -0.313 nan 8.250 nan 0.000 0.432 246 V N 3.134 123.037 119.914 -0.018 0.000 2.495 246 V HA 0.471 4.591 4.120 -0.001 0.000 0.298 246 V C -0.749 175.313 176.094 -0.053 0.000 1.031 246 V CA -0.878 61.397 62.300 -0.041 0.000 0.871 246 V CB 1.688 33.490 31.823 -0.036 0.000 0.988 246 V HN 0.499 nan 8.190 nan 0.000 0.432 247 V N 3.497 123.366 119.914 -0.075 0.000 2.409 247 V HA 0.679 4.799 4.120 -0.001 0.000 0.291 247 V C 0.694 176.738 176.094 -0.084 0.000 1.020 247 V CA -0.392 61.858 62.300 -0.083 0.000 0.848 247 V CB 1.824 33.582 31.823 -0.109 0.000 0.990 247 V HN 0.972 nan 8.190 nan 0.000 0.430 248 G N 5.594 114.350 108.800 -0.072 0.000 2.353 248 G HA2 0.627 4.586 3.960 -0.001 0.000 0.284 248 G HA3 0.627 4.586 3.960 -0.001 0.000 0.284 248 G C -0.687 174.170 174.900 -0.072 0.000 1.172 248 G CA -0.306 44.749 45.100 -0.074 0.000 0.854 248 G HN 0.442 nan 8.290 nan 0.000 0.485 249 I N 1.785 122.308 120.570 -0.078 0.000 2.509 249 I HA 0.320 4.489 4.170 -0.001 0.000 0.293 249 I C 0.938 177.024 176.117 -0.052 0.000 1.020 249 I CA -0.594 60.667 61.300 -0.065 0.000 1.088 249 I CB 1.756 39.715 38.000 -0.069 0.000 1.267 249 I HN 0.610 nan 8.210 nan 0.000 0.430 250 T N 1.316 115.849 114.554 -0.035 0.000 2.849 250 T HA 0.234 4.583 4.350 -0.001 0.000 0.284 250 T C 1.090 175.786 174.700 -0.007 0.000 1.004 250 T CA -0.513 61.576 62.100 -0.019 0.000 1.021 250 T CB 1.041 69.901 68.868 -0.014 0.000 1.013 250 T HN 0.463 nan 8.240 nan 0.000 0.527 251 N N 1.084 119.791 118.700 0.011 0.000 2.104 251 N HA -0.114 4.625 4.740 -0.001 0.000 0.190 251 N C 1.677 177.192 175.510 0.008 0.000 1.024 251 N CA 1.418 54.482 53.050 0.022 0.000 0.853 251 N CB -0.432 38.074 38.487 0.032 0.000 1.008 251 N HN 0.704 nan 8.380 nan 0.000 0.424 252 E N 1.202 121.403 120.200 0.002 0.000 2.077 252 E HA -0.112 4.238 4.350 -0.001 0.000 0.193 252 E C 1.894 178.489 176.600 -0.008 0.000 0.989 252 E CA 0.932 57.330 56.400 -0.003 0.000 0.800 252 E CB -0.196 29.502 29.700 -0.004 0.000 0.746 252 E HN 0.503 nan 8.360 nan 0.000 0.452 253 E N 0.391 120.583 120.200 -0.013 0.000 2.077 253 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 253 E C 2.072 178.660 176.600 -0.020 0.000 0.989 253 E CA 1.005 57.393 56.400 -0.019 0.000 0.800 253 E CB -0.203 29.481 29.700 -0.027 0.000 0.746 253 E HN 0.279 nan 8.360 nan 0.000 0.452 254 A N 1.300 124.110 122.820 -0.017 0.000 1.858 254 A HA -0.197 4.123 4.320 -0.001 0.000 0.216 254 A C 2.213 179.791 177.584 -0.010 0.000 1.190 254 A CA 1.278 53.306 52.037 -0.016 0.000 0.617 254 A CB -0.666 18.330 19.000 -0.007 0.000 0.827 254 A HN 0.136 nan 8.150 nan 0.000 0.443 255 I N 0.625 121.192 120.570 -0.005 0.000 2.179 255 I HA -0.261 3.908 4.170 -0.001 0.000 0.242 255 I C 2.935 179.048 176.117 -0.008 0.000 1.088 255 I CA 1.705 63.002 61.300 -0.005 0.000 1.357 255 I CB -0.338 37.661 38.000 -0.002 0.000 1.051 255 I HN 0.521 nan 8.210 nan 0.000 0.409 256 S N -0.337 115.357 115.700 -0.009 0.000 2.382 256 S HA -0.160 4.310 4.470 -0.001 0.000 0.228 256 S C 1.942 176.534 174.600 -0.012 0.000 1.027 256 S CA 1.711 59.905 58.200 -0.010 0.000 0.991 256 S CB -0.919 62.275 63.200 -0.011 0.000 0.823 256 S HN 0.371 nan 8.310 nan 0.000 0.469 257 T N 2.365 116.910 114.554 -0.015 0.000 2.904 257 T HA 0.212 4.561 4.350 -0.001 0.000 0.267 257 T C 2.190 176.881 174.700 -0.015 0.000 1.059 257 T CA 1.088 63.178 62.100 -0.018 0.000 1.137 257 T CB -0.653 68.201 68.868 -0.024 0.000 0.879 257 T HN 0.621 nan 8.240 nan 0.000 0.467 258 A N 1.978 124.790 122.820 -0.014 0.000 1.902 258 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 258 A C 2.389 179.967 177.584 -0.011 0.000 1.181 258 A CA 1.156 53.186 52.037 -0.012 0.000 0.623 258 A CB -0.421 18.573 19.000 -0.010 0.000 0.818 258 A HN 0.362 nan 8.150 nan 0.000 0.443 259 R N -0.732 119.762 120.500 -0.010 0.000 2.096 259 R HA -0.073 4.267 4.340 -0.001 0.000 0.235 259 R C 2.433 178.727 176.300 -0.009 0.000 1.127 259 R CA 1.371 57.465 56.100 -0.010 0.000 0.968 259 R CB -0.302 29.992 30.300 -0.009 0.000 0.861 259 R HN 0.494 nan 8.270 nan 0.000 0.440 260 R N 0.611 121.105 120.500 -0.010 0.000 2.081 260 R HA -0.095 4.245 4.340 -0.001 0.000 0.235 260 R C 2.406 178.701 176.300 -0.008 0.000 1.131 260 R CA 1.148 57.242 56.100 -0.009 0.000 0.960 260 R CB -0.439 29.854 30.300 -0.010 0.000 0.856 260 R HN 0.201 nan 8.270 nan 0.000 0.436 261 L N 0.288 121.506 121.223 -0.009 0.000 2.012 261 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 261 L C 2.609 179.475 176.870 -0.006 0.000 1.073 261 L CA 1.567 56.403 54.840 -0.007 0.000 0.748 261 L CB -0.316 41.739 42.059 -0.008 0.000 0.891 261 L HN 0.260 nan 8.230 nan 0.000 0.431 262 M N -1.081 118.514 119.600 -0.008 0.000 2.099 262 M HA -0.225 4.255 4.480 -0.001 0.000 0.262 262 M C 2.273 178.569 176.300 -0.007 0.000 1.067 262 M CA 1.819 57.114 55.300 -0.008 0.000 1.124 262 M CB -0.407 32.187 32.600 -0.011 0.000 1.353 262 M HN 0.227 nan 8.290 nan 0.000 0.410 263 E N 0.542 120.738 120.200 -0.007 0.000 2.112 263 E HA -0.147 4.203 4.350 -0.001 0.000 0.190 263 E C 1.497 178.094 176.600 -0.004 0.000 0.979 263 E CA 0.964 57.360 56.400 -0.006 0.000 0.814 263 E CB 0.247 29.944 29.700 -0.006 0.000 0.762 263 E HN 0.520 nan 8.360 nan 0.000 0.460 264 E N -0.569 119.629 120.200 -0.004 0.000 2.415 264 E HA -0.013 4.337 4.350 -0.001 0.000 0.197 264 E C 1.037 177.636 176.600 -0.002 0.000 1.007 264 E CA 0.314 56.712 56.400 -0.003 0.000 0.890 264 E CB 0.520 30.218 29.700 -0.004 0.000 0.891 264 E HN 0.168 nan 8.360 nan 0.000 0.496 265 E N -0.645 119.554 120.200 -0.002 0.000 2.572 265 E HA 0.109 4.459 4.350 -0.001 0.000 0.220 265 E C 0.809 177.410 176.600 0.001 0.000 0.945 265 E CA 0.416 56.816 56.400 0.001 0.000 1.070 265 E CB 1.442 31.142 29.700 0.001 0.000 1.090 265 E HN 0.238 nan 8.360 nan 0.000 0.506 266 G N 2.457 111.257 108.800 -0.001 0.000 2.221 266 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.265 266 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.265 266 G C 0.151 175.051 174.900 -0.000 0.000 1.041 266 G CA 0.393 45.492 45.100 -0.001 0.000 0.807 266 G HN 0.244 nan 8.290 nan 0.000 0.502 267 I N 0.360 120.930 120.570 -0.001 0.000 2.355 267 I HA 0.327 4.496 4.170 -0.001 0.000 0.288 267 I C 0.693 176.807 176.117 -0.004 0.000 0.999 267 I CA -0.924 60.377 61.300 0.001 0.000 1.163 267 I CB 1.464 39.467 38.000 0.004 0.000 1.316 267 I HN -0.057 nan 8.210 nan 0.000 0.454 268 L N 6.907 128.125 121.223 -0.008 0.000 2.433 268 L HA 0.405 4.744 4.340 -0.001 0.000 0.284 268 L C 0.444 177.307 176.870 -0.012 0.000 1.120 268 L CA -0.006 54.824 54.840 -0.017 0.000 0.879 268 L CB 0.149 42.188 42.059 -0.032 0.000 1.232 268 L HN 0.656 nan 8.230 nan 0.000 0.454 269 A N 2.841 125.655 122.820 -0.010 0.000 2.355 269 A HA 0.803 5.123 4.320 -0.001 0.000 0.324 269 A C 0.262 177.842 177.584 -0.007 0.000 1.117 269 A CA -0.299 51.735 52.037 -0.006 0.000 0.785 269 A CB 1.333 20.330 19.000 -0.005 0.000 1.254 269 A HN 0.621 nan 8.150 nan 0.000 0.453 270 G N -0.108 108.690 108.800 -0.003 0.000 2.580 270 G HA2 0.438 4.398 3.960 -0.001 0.000 0.278 270 G HA3 0.438 4.398 3.960 -0.001 0.000 0.278 270 G C 0.848 175.746 174.900 -0.002 0.000 1.212 270 G CA -0.562 44.537 45.100 -0.002 0.000 0.939 270 G HN 0.670 nan 8.290 nan 0.000 0.513 271 I N 0.490 121.061 120.570 0.002 0.000 2.194 271 I HA -0.263 3.906 4.170 -0.001 0.000 0.246 271 I C 3.042 179.159 176.117 0.000 0.000 1.093 271 I CA 1.992 63.294 61.300 0.004 0.000 1.355 271 I CB -0.244 37.764 38.000 0.013 0.000 1.046 271 I HN 0.572 nan 8.210 nan 0.000 0.413 272 S N -0.325 115.377 115.700 0.003 0.000 2.423 272 S HA -0.118 4.351 4.470 -0.001 0.000 0.231 272 S C 2.009 176.594 174.600 -0.024 0.000 1.014 272 S CA 1.336 59.531 58.200 -0.009 0.000 0.965 272 S CB -0.364 62.833 63.200 -0.005 0.000 0.785 272 S HN 0.339 nan 8.310 nan 0.000 0.495 273 S N 1.660 117.350 115.700 -0.017 0.000 2.387 273 S HA 0.114 4.583 4.470 -0.001 0.000 0.226 273 S C 2.123 176.707 174.600 -0.026 0.000 1.026 273 S CA 0.946 59.133 58.200 -0.021 0.000 0.972 273 S CB -1.014 62.180 63.200 -0.010 0.000 0.814 273 S HN 0.758 nan 8.310 nan 0.000 0.477 274 G N 1.414 110.201 108.800 -0.021 0.000 2.422 274 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.218 274 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.218 274 G C 1.549 176.428 174.900 -0.034 0.000 1.146 274 G CA 0.898 45.984 45.100 -0.024 0.000 0.769 274 G HN 0.555 nan 8.290 nan 0.000 0.547 275 A N 1.310 124.108 122.820 -0.036 0.000 1.877 275 A HA 0.229 4.549 4.320 -0.001 0.000 0.216 275 A C 2.844 180.387 177.584 -0.068 0.000 1.186 275 A CA 2.376 54.384 52.037 -0.050 0.000 0.620 275 A CB -0.906 18.064 19.000 -0.050 0.000 0.822 275 A HN 0.805 nan 8.150 nan 0.000 0.443 276 A N -0.703 122.073 122.820 -0.073 0.000 1.902 276 A HA -0.025 4.294 4.320 -0.001 0.000 0.217 276 A C 2.209 179.740 177.584 -0.088 0.000 1.181 276 A CA 1.896 53.876 52.037 -0.095 0.000 0.623 276 A CB -0.902 18.039 19.000 -0.099 0.000 0.818 276 A HN 0.432 nan 8.150 nan 0.000 0.443 277 V N -0.364 119.511 119.914 -0.064 0.000 2.548 277 V HA -0.156 3.963 4.120 -0.001 0.000 0.249 277 V C 2.960 179.017 176.094 -0.061 0.000 1.055 277 V CA 1.587 63.853 62.300 -0.056 0.000 1.065 277 V CB -0.992 30.809 31.823 -0.037 0.000 0.681 277 V HN 0.609 nan 8.190 nan 0.000 0.462 278 A N 0.148 122.932 122.820 -0.060 0.000 1.930 278 A HA -0.064 4.255 4.320 -0.001 0.000 0.217 278 A C 2.418 179.954 177.584 -0.081 0.000 1.175 278 A CA 1.828 53.829 52.037 -0.060 0.000 0.627 278 A CB -0.603 18.366 19.000 -0.052 0.000 0.815 278 A HN 0.540 nan 8.150 nan 0.000 0.443 279 A N -0.043 122.719 122.820 -0.096 0.000 1.933 279 A HA 0.173 4.493 4.320 -0.001 0.000 0.218 279 A C 2.487 179.979 177.584 -0.153 0.000 1.175 279 A CA 1.959 53.921 52.037 -0.125 0.000 0.628 279 A CB -0.959 17.961 19.000 -0.134 0.000 0.814 279 A HN 1.016 nan 8.150 nan 0.000 0.444 280 A N -0.140 122.600 122.820 -0.132 0.000 1.902 280 A HA -0.065 4.255 4.320 -0.001 0.000 0.217 280 A C 2.172 179.680 177.584 -0.126 0.000 1.181 280 A CA 1.527 53.483 52.037 -0.135 0.000 0.623 280 A CB -0.626 18.323 19.000 -0.084 0.000 0.818 280 A HN 0.478 nan 8.150 nan 0.000 0.443 281 L N -0.665 120.502 121.223 -0.092 0.000 2.017 281 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 281 L C 2.632 179.447 176.870 -0.090 0.000 1.073 281 L CA 1.833 56.630 54.840 -0.072 0.000 0.745 281 L CB -0.489 41.539 42.059 -0.052 0.000 0.894 281 L HN 0.359 nan 8.230 nan 0.000 0.432 282 K N 0.151 120.486 120.400 -0.108 0.000 2.032 282 K HA -0.181 4.138 4.320 -0.001 0.000 0.209 282 K C 2.092 178.592 176.600 -0.168 0.000 1.048 282 K CA 1.315 57.533 56.287 -0.115 0.000 0.927 282 K CB -0.324 32.109 32.500 -0.113 0.000 0.712 282 K HN 0.270 nan 8.250 nan 0.000 0.441 283 L N 1.050 122.100 121.223 -0.288 0.000 2.083 283 L HA -0.214 4.126 4.340 -0.001 0.000 0.209 283 L C 2.190 178.883 176.870 -0.295 0.000 1.083 283 L CA 1.270 55.782 54.840 -0.547 0.000 0.752 283 L CB -0.436 41.038 42.059 -0.976 0.000 0.899 283 L HN 0.260 nan 8.230 nan 0.000 0.433 284 Q N -0.120 119.594 119.800 -0.143 0.000 2.515 284 Q HA -0.132 4.208 4.340 -0.001 0.000 0.212 284 Q C 1.437 177.446 176.000 0.015 0.000 0.970 284 Q CA 0.480 56.278 55.803 -0.008 0.000 0.941 284 Q CB 0.071 28.807 28.738 -0.004 0.000 0.998 284 Q HN 0.566 nan 8.270 nan 0.000 0.518 285 E N 0.705 120.898 120.200 -0.011 0.000 2.435 285 E HA -0.066 4.283 4.350 -0.001 0.000 0.195 285 E C 0.048 176.672 176.600 0.041 0.000 1.029 285 E CA 0.076 56.480 56.400 0.006 0.000 0.865 285 E CB 0.318 30.010 29.700 -0.013 0.000 0.833 285 E HN 0.141 nan 8.360 nan 0.000 0.510 286 D N 0.946 121.396 120.400 0.084 0.000 2.280 286 D HA -0.031 4.609 4.640 -0.001 0.000 0.236 286 D C 0.949 177.357 176.300 0.180 0.000 1.082 286 D CA -0.208 53.884 54.000 0.154 0.000 0.834 286 D CB 1.044 42.000 40.800 0.260 0.000 1.100 286 D HN 0.107 nan 8.370 nan 0.000 0.486 287 E N 1.840 122.102 120.200 0.103 0.000 2.219 287 E HA -0.267 4.082 4.350 -0.001 0.000 0.198 287 E C 1.143 177.775 176.600 0.053 0.000 0.998 287 E CA 1.433 57.874 56.400 0.069 0.000 0.818 287 E CB -0.186 29.536 29.700 0.037 0.000 0.741 287 E HN 0.369 nan 8.360 nan 0.000 0.477 288 S N -0.194 115.528 115.700 0.037 0.000 2.474 288 S HA -0.070 4.399 4.470 -0.001 0.000 0.235 288 S C 1.400 175.873 174.600 -0.212 0.000 0.997 288 S CA 0.521 58.656 58.200 -0.110 0.000 0.949 288 S CB -0.391 62.689 63.200 -0.201 0.000 0.766 288 S HN 0.331 nan 8.310 nan 0.000 0.517 289 F N 1.735 121.687 119.950 0.004 0.000 2.721 289 F HA 0.250 4.777 4.527 -0.000 0.000 0.301 289 F C 2.368 178.171 175.800 0.005 0.000 1.096 289 F CA 0.110 58.114 58.000 0.006 0.000 1.308 289 F CB -0.497 38.505 39.000 0.004 0.000 1.086 289 F HN 0.099 nan 8.300 nan 0.000 0.587 290 T N 0.158 114.801 114.554 0.149 0.000 2.685 290 T HA -0.272 4.077 4.350 -0.001 0.000 0.268 290 T C 1.216 175.956 174.700 0.066 0.000 1.034 290 T CA 2.013 64.169 62.100 0.093 0.000 1.149 290 T CB -0.456 68.447 68.868 0.059 0.000 0.860 290 T HN 0.330 nan 8.240 nan 0.000 0.449 291 N N 0.176 118.903 118.700 0.046 0.000 2.235 291 N HA 0.161 4.900 4.740 -0.001 0.000 0.209 291 N C -0.175 175.357 175.510 0.036 0.000 1.122 291 N CA -0.043 53.026 53.050 0.031 0.000 0.845 291 N CB 0.559 39.053 38.487 0.012 0.000 1.004 291 N HN 0.288 nan 8.380 nan 0.000 0.499 292 K N 0.979 121.418 120.400 0.064 0.000 2.144 292 K HA 0.240 4.560 4.320 -0.001 0.000 0.270 292 K C -0.540 176.110 176.600 0.084 0.000 1.005 292 K CA -0.645 55.686 56.287 0.073 0.000 0.932 292 K CB 0.746 33.310 32.500 0.108 0.000 1.021 292 K HN 0.046 nan 8.250 nan 0.000 0.462 293 N N 2.923 121.663 118.700 0.067 0.000 2.411 293 N HA 0.177 4.917 4.740 -0.001 0.000 0.259 293 N C -0.520 175.044 175.510 0.091 0.000 1.103 293 N CA 0.061 53.148 53.050 0.061 0.000 0.954 293 N CB 0.515 39.023 38.487 0.034 0.000 1.085 293 N HN 0.373 nan 8.380 nan 0.000 0.485 294 I N 2.204 122.826 120.570 0.088 0.000 2.330 294 I HA 0.211 4.380 4.170 -0.001 0.000 0.289 294 I C -0.068 176.103 176.117 0.091 0.000 1.001 294 I CA -0.857 60.501 61.300 0.097 0.000 1.193 294 I CB 1.384 39.422 38.000 0.064 0.000 1.345 294 I HN -0.032 nan 8.210 nan 0.000 0.461 295 V N 7.762 127.762 119.914 0.144 0.000 2.394 295 V HA 0.366 4.486 4.120 -0.001 0.000 0.282 295 V C 0.012 176.194 176.094 0.146 0.000 1.031 295 V CA -0.478 61.925 62.300 0.172 0.000 0.881 295 V CB 1.888 33.864 31.823 0.255 0.000 0.982 295 V HN 0.398 nan 8.190 nan 0.000 0.451 296 V N 5.940 125.897 119.914 0.072 0.000 2.540 296 V HA 0.478 4.597 4.120 -0.001 0.000 0.302 296 V C -0.166 175.935 176.094 0.012 0.000 1.035 296 V CA -0.753 61.534 62.300 -0.022 0.000 0.873 296 V CB 2.003 33.800 31.823 -0.044 0.000 0.992 296 V HN 0.563 nan 8.190 nan 0.000 0.428 297 I N 5.313 125.862 120.570 -0.036 0.000 2.496 297 I HA 0.257 4.427 4.170 -0.001 0.000 0.285 297 I C 0.014 176.124 176.117 -0.012 0.000 1.080 297 I CA 0.013 61.324 61.300 0.019 0.000 1.404 297 I CB 1.023 39.028 38.000 0.009 0.000 1.403 297 I HN 0.427 nan 8.210 nan 0.000 0.539 298 L N 8.759 129.989 121.223 0.012 0.000 2.297 298 L HA 0.259 4.598 4.340 -0.001 0.000 0.277 298 L C -1.545 175.332 176.870 0.013 0.000 1.040 298 L CA -1.433 53.409 54.840 0.004 0.000 0.867 298 L CB 1.128 43.194 42.059 0.012 0.000 1.244 298 L HN 0.305 nan 8.230 nan 0.000 0.433 299 P HA -0.141 nan 4.420 nan 0.000 0.217 299 P C 0.333 177.644 177.300 0.019 0.000 1.148 299 P CA 0.987 64.092 63.100 0.009 0.000 0.828 299 P CB 0.316 32.013 31.700 -0.005 0.000 0.783 300 S N -4.148 111.565 115.700 0.021 0.000 2.661 300 S HA 0.498 4.968 4.470 -0.001 0.000 0.268 300 S C -0.500 174.117 174.600 0.029 0.000 1.162 300 S CA -0.643 57.578 58.200 0.036 0.000 0.817 300 S CB 0.837 64.057 63.200 0.033 0.000 1.141 300 S HN 0.044 nan 8.310 nan 0.000 0.477 301 S N 0.207 115.927 115.700 0.033 0.000 2.707 301 S HA 0.812 5.281 4.470 -0.001 0.000 0.276 301 S C 0.828 175.420 174.600 -0.013 0.000 1.179 301 S CA -0.302 57.898 58.200 0.000 0.000 0.992 301 S CB 0.290 63.469 63.200 -0.035 0.000 1.030 301 S HN 1.555 nan 8.310 nan 0.000 0.554 302 G N 0.000 108.784 108.800 -0.027 0.000 5.446 302 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 302 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 302 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925