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 2g3f_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKQIDTILIN IGQLLTMESS GPRAGKSMQD LHVIEDAVVG IHEQKIVFAG DATA SEQUENCE QKGAEAGYEA DEIIDCSGRL VTPGLVDPHT HLVFGGSREK EMNLKLQGIS DATA SEQUENCE YLDILAQGGG ILSTVKDTRA ASEEELLQKA HFHLQRMLSY GTTTAEVKSG DATA SEQUENCE YGLEKETELK QLRVAKKLHE SQPVDLVSTF MGAHAIPPEY QNDPDDFLDQ DATA SEQUENCE MLSLLPEIKE QELASFADIF TETGVFTVSQ SRRYLQKAAE AGFGLKIHAD DATA SEQUENCE EIDPLGGAEL AGKLKAVSAD HLVGTSDEGI KKLAEAGTIA VLLPGTTFYL DATA SEQUENCE GKSTYARARA MIDEGVCVSL ATDFNPGSSP TENIQLIMSI AALHLKMTAE DATA SEQUENCE EIWHAVTVNA AYAIGKGEEA GQLKAGRSAD LVIWQAPNYM YIPYHYGVNH DATA SEQUENCE VHQVMKNGTI VVNR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.205 177.300 -0.159 0.000 1.155 2 P CA 0.000 63.043 63.100 -0.095 0.000 0.800 2 P CB 0.000 31.657 31.700 -0.072 0.000 0.726 3 K N 1.054 121.286 120.400 -0.280 0.000 3.000 3 K HA 0.166 4.485 4.320 -0.002 0.000 0.265 3 K C -0.365 176.095 176.600 -0.234 0.000 1.260 3 K CA 0.101 56.069 56.287 -0.532 0.000 1.209 3 K CB -0.093 31.829 32.500 -0.963 0.000 1.484 3 K HN 0.280 nan 8.250 nan 0.000 0.283 4 Q N 2.136 121.853 119.800 -0.137 0.000 2.401 4 Q HA 0.362 4.701 4.340 -0.002 0.000 0.260 4 Q C -0.519 175.333 176.000 -0.247 0.000 1.034 4 Q CA -0.408 55.338 55.803 -0.096 0.000 0.737 4 Q CB 1.225 29.916 28.738 -0.080 0.000 1.227 4 Q HN 0.431 nan 8.270 nan 0.000 0.488 5 I N -2.363 118.147 120.570 -0.101 0.000 2.957 5 I HA 0.516 4.685 4.170 -0.002 0.000 0.310 5 I C 0.040 176.243 176.117 0.144 0.000 1.063 5 I CA -0.927 60.271 61.300 -0.171 0.000 1.033 5 I CB 1.985 39.983 38.000 -0.003 0.000 1.230 5 I HN 0.223 nan 8.210 nan 0.000 0.447 6 D N 1.857 122.496 120.400 0.398 0.000 2.084 6 D HA -0.020 4.618 4.640 -0.002 0.000 0.194 6 D C 0.388 176.740 176.300 0.086 0.000 0.990 6 D CA 1.753 55.876 54.000 0.204 0.000 0.826 6 D CB 0.129 41.010 40.800 0.135 0.000 0.971 6 D HN 0.717 nan 8.370 nan 0.000 0.453 7 T N -0.177 114.404 114.554 0.045 0.000 2.900 7 T HA 0.664 5.012 4.350 -0.002 0.000 0.303 7 T C -0.296 174.369 174.700 -0.057 0.000 1.142 7 T CA -0.607 61.490 62.100 -0.005 0.000 1.007 7 T CB 2.525 71.378 68.868 -0.025 0.000 1.156 7 T HN -0.138 nan 8.240 nan 0.000 0.490 8 I N 2.200 122.748 120.570 -0.036 0.000 2.610 8 I HA 0.343 4.512 4.170 -0.002 0.000 0.289 8 I C -1.052 175.057 176.117 -0.014 0.000 1.163 8 I CA -0.877 60.396 61.300 -0.045 0.000 1.044 8 I CB 1.962 39.989 38.000 0.046 0.000 1.251 8 I HN 0.327 nan 8.210 nan 0.000 0.424 9 L N 6.799 128.007 121.223 -0.026 0.000 2.275 9 L HA 0.624 4.963 4.340 -0.002 0.000 0.288 9 L C -0.101 176.786 176.870 0.027 0.000 1.046 9 L CA -0.601 54.238 54.840 -0.001 0.000 0.805 9 L CB 1.160 43.212 42.059 -0.012 0.000 1.193 9 L HN 0.529 nan 8.230 nan 0.000 0.426 10 I N -0.271 120.316 120.570 0.028 0.000 3.067 10 I HA 0.565 4.733 4.170 -0.002 0.000 0.312 10 I C -0.212 175.915 176.117 0.018 0.000 1.073 10 I CA -0.907 60.412 61.300 0.033 0.000 1.016 10 I CB 1.735 39.755 38.000 0.034 0.000 1.227 10 I HN 0.495 nan 8.210 nan 0.000 0.456 11 N N 1.552 120.261 118.700 0.014 0.000 2.714 11 N HA -0.160 4.578 4.740 -0.002 0.000 0.253 11 N C -0.961 174.548 175.510 -0.003 0.000 1.024 11 N CA 0.749 53.800 53.050 0.002 0.000 0.726 11 N CB -1.420 37.065 38.487 -0.003 0.000 0.908 11 N HN 0.570 nan 8.380 nan 0.000 0.542 12 I N -0.380 120.191 120.570 0.002 0.000 2.337 12 I HA 0.159 4.328 4.170 -0.002 0.000 0.291 12 I C 1.917 178.027 176.117 -0.013 0.000 1.046 12 I CA -0.157 61.143 61.300 -0.001 0.000 1.324 12 I CB 1.062 39.066 38.000 0.007 0.000 1.409 12 I HN 0.345 nan 8.210 nan 0.000 0.494 13 G N 5.183 113.971 108.800 -0.020 0.000 2.446 13 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.217 13 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.217 13 G C 0.608 175.486 174.900 -0.035 0.000 1.168 13 G CA 0.571 45.652 45.100 -0.032 0.000 0.771 13 G HN 0.613 nan 8.290 nan 0.000 0.551 14 Q N -0.838 118.942 119.800 -0.033 0.000 2.271 14 Q HA 0.567 4.905 4.340 -0.002 0.000 0.268 14 Q C -1.938 174.029 176.000 -0.056 0.000 1.021 14 Q CA -0.613 55.161 55.803 -0.048 0.000 0.802 14 Q CB 2.054 30.767 28.738 -0.042 0.000 1.282 14 Q HN 0.155 nan 8.270 nan 0.000 0.431 15 L N 5.861 127.037 121.223 -0.079 0.000 2.356 15 L HA 0.564 4.902 4.340 -0.002 0.000 0.277 15 L C -1.686 175.104 176.870 -0.133 0.000 0.996 15 L CA -0.793 54.001 54.840 -0.076 0.000 0.822 15 L CB 1.274 43.310 42.059 -0.038 0.000 1.256 15 L HN 0.720 nan 8.230 nan 0.000 0.413 16 L N 4.983 126.115 121.223 -0.152 0.000 2.295 16 L HA 0.293 4.632 4.340 -0.002 0.000 0.281 16 L C 1.322 178.150 176.870 -0.070 0.000 1.018 16 L CA -0.322 54.401 54.840 -0.194 0.000 0.841 16 L CB 1.634 43.465 42.059 -0.381 0.000 1.218 16 L HN 0.692 nan 8.230 nan 0.000 0.424 17 T N -0.442 114.110 114.554 -0.004 0.000 3.014 17 T HA -0.032 4.317 4.350 -0.002 0.000 0.263 17 T C 1.276 176.025 174.700 0.083 0.000 1.078 17 T CA 0.058 62.190 62.100 0.054 0.000 1.135 17 T CB 0.081 69.004 68.868 0.093 0.000 0.895 17 T HN 0.537 nan 8.240 nan 0.000 0.480 18 M N 0.150 119.805 119.600 0.092 0.000 2.856 18 M HA -0.156 4.322 4.480 -0.002 0.000 0.189 18 M C 0.051 176.454 176.300 0.172 0.000 0.612 18 M CA 0.459 55.857 55.300 0.163 0.000 0.673 18 M CB -2.898 29.806 32.600 0.173 0.000 2.440 18 M HN 0.697 nan 8.290 nan 0.000 0.437 19 E N 1.498 121.780 120.200 0.135 0.000 2.558 19 E HA 0.264 4.613 4.350 -0.002 0.000 0.255 19 E C -0.309 176.346 176.600 0.092 0.000 0.968 19 E CA 0.503 56.965 56.400 0.104 0.000 0.939 19 E CB 0.622 30.368 29.700 0.076 0.000 0.921 19 E HN 0.393 nan 8.360 nan 0.000 0.477 20 S N 2.020 117.775 115.700 0.091 0.000 2.607 20 S HA 0.194 4.663 4.470 -0.002 0.000 0.273 20 S C -0.099 174.544 174.600 0.071 0.000 1.148 20 S CA -0.453 57.785 58.200 0.062 0.000 0.833 20 S CB 1.765 65.002 63.200 0.062 0.000 1.130 20 S HN 0.596 nan 8.310 nan 0.000 0.470 21 S N -0.541 115.178 115.700 0.032 0.000 2.540 21 S HA 0.598 5.067 4.470 -0.002 0.000 0.218 21 S C 0.637 175.256 174.600 0.031 0.000 0.977 21 S CA 0.201 58.425 58.200 0.041 0.000 0.918 21 S CB 0.140 63.346 63.200 0.010 0.000 0.806 21 S HN 1.330 nan 8.310 nan 0.000 0.496 22 G N 1.466 110.243 108.800 -0.038 0.000 2.320 22 G HA2 0.458 4.417 3.960 -0.002 0.000 0.296 22 G HA3 0.458 4.417 3.960 -0.002 0.000 0.296 22 G C -3.494 171.071 174.900 -0.558 0.000 1.306 22 G CA -0.882 44.019 45.100 -0.331 0.000 0.836 22 G HN 0.053 nan 8.290 nan 0.000 0.517 23 P HA 0.222 nan 4.420 nan 0.000 0.268 23 P C -0.720 176.418 177.300 -0.269 0.000 1.208 23 P CA 0.054 62.818 63.100 -0.560 0.000 0.777 23 P CB 0.800 32.194 31.700 -0.510 0.000 0.875 24 R N 1.069 121.467 120.500 -0.170 0.000 2.229 24 R HA 0.634 4.973 4.340 -0.002 0.000 0.332 24 R C -0.133 176.101 176.300 -0.111 0.000 0.989 24 R CA -0.514 55.483 56.100 -0.171 0.000 0.842 24 R CB 1.398 31.526 30.300 -0.285 0.000 1.119 24 R HN 0.541 nan 8.270 nan 0.000 0.456 25 A N 2.214 124.976 122.820 -0.096 0.000 2.356 25 A HA 0.795 5.114 4.320 -0.002 0.000 0.323 25 A C 0.656 178.213 177.584 -0.044 0.000 1.119 25 A CA 0.001 52.002 52.037 -0.059 0.000 0.790 25 A CB 1.186 20.153 19.000 -0.054 0.000 1.273 25 A HN 0.790 nan 8.150 nan 0.000 0.452 26 G N 1.283 110.069 108.800 -0.023 0.000 2.652 26 G HA2 -0.366 3.592 3.960 -0.002 0.000 0.318 26 G HA3 -0.366 3.592 3.960 -0.002 0.000 0.318 26 G C 1.036 175.929 174.900 -0.011 0.000 1.295 26 G CA 1.037 46.129 45.100 -0.013 0.000 0.999 26 G HN 0.932 nan 8.290 nan 0.000 0.548 27 K N 1.065 121.459 120.400 -0.010 0.000 2.160 27 K HA -0.106 4.212 4.320 -0.002 0.000 0.206 27 K C 3.029 179.622 176.600 -0.012 0.000 1.047 27 K CA 1.964 58.249 56.287 -0.003 0.000 0.930 27 K CB -0.334 32.164 32.500 -0.002 0.000 0.720 27 K HN 0.622 nan 8.250 nan 0.000 0.450 28 S N 0.899 116.574 115.700 -0.042 0.000 2.442 28 S HA -0.124 4.344 4.470 -0.002 0.000 0.236 28 S C 1.897 176.420 174.600 -0.128 0.000 1.007 28 S CA 0.937 59.089 58.200 -0.080 0.000 0.965 28 S CB -0.274 62.860 63.200 -0.111 0.000 0.773 28 S HN 0.228 nan 8.310 nan 0.000 0.504 29 M N 0.440 119.996 119.600 -0.073 0.000 2.374 29 M HA -0.020 4.459 4.480 -0.002 0.000 0.264 29 M C 2.415 178.832 176.300 0.195 0.000 1.067 29 M CA 1.356 56.652 55.300 -0.006 0.000 1.103 29 M CB -0.284 32.343 32.600 0.044 0.000 1.402 29 M HN 0.385 nan 8.290 nan 0.000 0.444 30 Q N 0.689 120.556 119.800 0.111 0.000 2.398 30 Q HA -0.059 4.280 4.340 -0.002 0.000 0.204 30 Q C 0.166 176.249 176.000 0.138 0.000 0.932 30 Q CA 0.884 56.763 55.803 0.126 0.000 0.916 30 Q CB 0.036 28.818 28.738 0.073 0.000 1.024 30 Q HN 0.211 nan 8.270 nan 0.000 0.504 31 D N 0.573 121.051 120.400 0.129 0.000 2.671 31 D HA 0.055 4.694 4.640 -0.002 0.000 0.228 31 D C -1.069 175.380 176.300 0.249 0.000 1.102 31 D CA -0.136 53.940 54.000 0.127 0.000 1.044 31 D CB -0.443 40.390 40.800 0.055 0.000 1.113 31 D HN 0.167 nan 8.370 nan 0.000 0.480 32 L N 3.325 124.659 121.223 0.184 0.000 2.313 32 L HA 0.256 4.594 4.340 -0.002 0.000 0.282 32 L C -0.621 176.258 176.870 0.014 0.000 1.092 32 L CA -0.497 54.368 54.840 0.042 0.000 0.831 32 L CB 0.743 42.624 42.059 -0.297 0.000 1.159 32 L HN 0.229 nan 8.230 nan 0.000 0.442 33 H N 4.241 123.284 119.070 -0.045 0.000 2.782 33 H HA 0.457 5.012 4.556 -0.003 0.000 0.285 33 H C -1.148 174.116 175.328 -0.107 0.000 1.093 33 H CA -0.380 55.639 56.048 -0.048 0.000 1.410 33 H CB 0.578 30.337 29.762 -0.005 0.000 1.439 33 H HN 0.422 nan 8.280 nan 0.000 0.469 34 V N 8.070 127.717 119.914 -0.445 0.000 2.370 34 V HA 0.260 4.379 4.120 -0.002 0.000 0.283 34 V C 0.232 176.071 176.094 -0.426 0.000 1.023 34 V CA -0.683 61.389 62.300 -0.380 0.000 0.857 34 V CB 1.123 32.839 31.823 -0.178 0.000 0.985 34 V HN 0.694 nan 8.190 nan 0.000 0.443 35 I N 4.368 124.735 120.570 -0.338 0.000 2.362 35 I HA 0.441 4.610 4.170 -0.002 0.000 0.289 35 I C 0.072 176.120 176.117 -0.114 0.000 0.994 35 I CA -0.546 60.621 61.300 -0.221 0.000 1.158 35 I CB 1.529 39.433 38.000 -0.159 0.000 1.315 35 I HN 0.532 nan 8.210 nan 0.000 0.451 36 E N 4.619 124.772 120.200 -0.078 0.000 2.266 36 E HA 0.116 4.465 4.350 -0.002 0.000 0.277 36 E C -0.493 176.087 176.600 -0.034 0.000 1.018 36 E CA -0.442 55.928 56.400 -0.050 0.000 0.840 36 E CB 1.121 30.797 29.700 -0.040 0.000 1.082 36 E HN 0.523 nan 8.360 nan 0.000 0.395 37 D N 0.920 121.304 120.400 -0.027 0.000 3.082 37 D HA -0.189 4.450 4.640 -0.002 0.000 0.234 37 D C -1.326 174.969 176.300 -0.009 0.000 1.159 37 D CA 0.864 54.854 54.000 -0.017 0.000 0.875 37 D CB -0.684 40.106 40.800 -0.015 0.000 0.946 37 D HN 0.554 nan 8.370 nan 0.000 0.411 38 A N 0.456 123.274 122.820 -0.003 0.000 2.347 38 A HA 0.917 5.235 4.320 -0.002 0.000 0.301 38 A C 0.025 177.631 177.584 0.036 0.000 1.163 38 A CA 0.039 52.084 52.037 0.014 0.000 0.860 38 A CB 2.018 21.021 19.000 0.006 0.000 1.367 38 A HN 1.050 nan 8.150 nan 0.000 0.461 39 V N -3.182 116.776 119.914 0.073 0.000 3.049 39 V HA 0.859 4.978 4.120 -0.002 0.000 0.309 39 V C -1.136 175.054 176.094 0.160 0.000 1.148 39 V CA -0.730 61.644 62.300 0.123 0.000 0.990 39 V CB 1.279 33.208 31.823 0.177 0.000 1.039 39 V HN 0.867 nan 8.190 nan 0.000 0.430 40 V N 1.612 121.568 119.914 0.070 0.000 2.623 40 V HA 0.847 4.965 4.120 -0.002 0.000 0.304 40 V C 0.571 176.382 176.094 -0.472 0.000 1.054 40 V CA 0.232 62.455 62.300 -0.128 0.000 0.882 40 V CB 1.802 33.565 31.823 -0.099 0.000 1.002 40 V HN 1.384 nan 8.190 nan 0.000 0.424 41 G N 4.536 112.558 108.800 -1.296 0.000 2.372 41 G HA2 0.792 4.751 3.960 -0.002 0.000 0.323 41 G HA3 0.792 4.751 3.960 -0.002 0.000 0.323 41 G C -1.030 173.422 174.900 -0.746 0.000 1.152 41 G CA -0.432 43.740 45.100 -1.547 0.000 0.906 41 G HN 0.589 nan 8.290 nan 0.000 0.460 42 I N 1.018 121.360 120.570 -0.380 0.000 2.582 42 I HA 0.416 4.585 4.170 -0.002 0.000 0.292 42 I C -0.908 175.211 176.117 0.003 0.000 1.066 42 I CA -0.921 60.279 61.300 -0.167 0.000 1.053 42 I CB 2.730 40.658 38.000 -0.120 0.000 1.241 42 I HN 0.562 nan 8.210 nan 0.000 0.421 43 H N 4.275 123.294 119.070 -0.085 0.000 2.947 43 H HA 0.288 4.843 4.556 -0.002 0.000 0.354 43 H C -0.870 174.446 175.328 -0.019 0.000 1.085 43 H CA -0.715 55.316 56.048 -0.030 0.000 1.253 43 H CB 1.426 31.195 29.762 0.012 0.000 1.757 43 H HN 0.630 nan 8.280 nan 0.000 0.523 44 E N 3.920 123.830 120.200 -0.483 0.000 2.269 44 E HA -0.349 3.999 4.350 -0.002 0.000 0.223 44 E C -0.079 176.432 176.600 -0.148 0.000 1.244 44 E CA 0.969 57.169 56.400 -0.334 0.000 0.713 44 E CB -0.809 28.675 29.700 -0.359 0.000 1.178 44 E HN 0.873 nan 8.360 nan 0.000 0.370 45 Q N -3.274 116.461 119.800 -0.107 0.000 2.324 45 Q HA -0.231 4.107 4.340 -0.002 0.000 0.200 45 Q C -0.134 175.837 176.000 -0.049 0.000 0.645 45 Q CA 1.621 57.384 55.803 -0.067 0.000 1.377 45 Q CB -0.477 28.226 28.738 -0.059 0.000 1.486 45 Q HN 0.234 nan 8.270 nan 0.000 0.796 46 K N 0.544 120.918 120.400 -0.044 0.000 2.281 46 K HA 0.481 4.800 4.320 -0.002 0.000 0.242 46 K C 0.051 176.630 176.600 -0.036 0.000 0.971 46 K CA -0.925 55.346 56.287 -0.026 0.000 0.834 46 K CB 1.270 33.767 32.500 -0.006 0.000 1.181 46 K HN -0.042 nan 8.250 nan 0.000 0.435 47 I N 2.587 123.133 120.570 -0.041 0.000 2.496 47 I HA -0.018 4.150 4.170 -0.002 0.000 0.285 47 I C 1.440 177.516 176.117 -0.068 0.000 1.080 47 I CA 0.174 61.426 61.300 -0.081 0.000 1.404 47 I CB 0.825 38.792 38.000 -0.055 0.000 1.403 47 I HN 0.312 nan 8.210 nan 0.000 0.539 48 V N 7.163 126.981 119.914 -0.160 0.000 2.581 48 V HA 0.102 4.221 4.120 -0.002 0.000 0.240 48 V C 0.102 176.205 176.094 0.015 0.000 1.054 48 V CA 0.904 63.164 62.300 -0.066 0.000 1.076 48 V CB -0.079 31.690 31.823 -0.090 0.000 0.748 48 V HN 0.719 nan 8.190 nan 0.000 0.474 49 F N -1.669 118.234 119.950 -0.078 0.000 2.668 49 F HA 0.892 5.419 4.527 -0.000 0.000 0.309 49 F C -0.839 174.923 175.800 -0.062 0.000 1.117 49 F CA -1.344 56.612 58.000 -0.075 0.000 0.951 49 F CB 1.424 40.344 39.000 -0.133 0.000 1.323 49 F HN -0.112 nan 8.300 nan 0.000 0.451 50 A N 1.540 124.507 122.820 0.246 0.000 2.541 50 A HA 0.812 5.131 4.320 -0.002 0.000 0.285 50 A C -0.527 177.148 177.584 0.151 0.000 1.058 50 A CA 0.170 52.298 52.037 0.152 0.000 0.886 50 A CB 0.540 19.571 19.000 0.052 0.000 1.411 50 A HN 2.246 nan 8.150 nan 0.000 0.403 51 G N 0.477 109.367 108.800 0.150 0.000 2.450 51 G HA2 0.466 4.425 3.960 -0.002 0.000 0.273 51 G HA3 0.466 4.425 3.960 -0.002 0.000 0.273 51 G C -1.110 173.827 174.900 0.062 0.000 1.221 51 G CA -0.664 44.494 45.100 0.097 0.000 0.900 51 G HN 0.767 nan 8.290 nan 0.000 0.483 52 Q N 0.583 120.406 119.800 0.038 0.000 2.386 52 Q HA 0.197 4.536 4.340 -0.002 0.000 0.282 52 Q C 0.352 176.351 176.000 -0.002 0.000 1.050 52 Q CA 0.191 56.002 55.803 0.014 0.000 0.918 52 Q CB 0.958 29.703 28.738 0.011 0.000 1.266 52 Q HN 0.493 nan 8.270 nan 0.000 0.423 53 K N 0.473 120.872 120.400 -0.002 0.000 2.511 53 K HA -0.025 4.294 4.320 -0.002 0.000 0.280 53 K C 0.657 177.238 176.600 -0.032 0.000 1.008 53 K CA 1.159 57.441 56.287 -0.009 0.000 1.050 53 K CB -0.117 32.381 32.500 -0.005 0.000 0.889 53 K HN 0.840 nan 8.250 nan 0.000 0.484 54 G N 2.372 111.138 108.800 -0.057 0.000 2.481 54 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.200 54 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.200 54 G C 0.899 175.712 174.900 -0.144 0.000 1.012 54 G CA 0.289 45.345 45.100 -0.073 0.000 0.676 54 G HN 0.756 nan 8.290 nan 0.000 0.488 55 A N 1.217 123.905 122.820 -0.220 0.000 2.125 55 A HA 0.143 4.461 4.320 -0.002 0.000 0.219 55 A C 1.919 179.003 177.584 -0.832 0.000 1.156 55 A CA 2.259 54.038 52.037 -0.430 0.000 0.671 55 A CB -0.378 18.373 19.000 -0.415 0.000 0.794 55 A HN 0.877 nan 8.150 nan 0.000 0.459 56 E N 0.574 120.398 120.200 -0.627 0.000 2.502 56 E HA 0.250 4.599 4.350 -0.002 0.000 0.194 56 E C 0.603 177.182 176.600 -0.034 0.000 1.062 56 E CA 0.486 56.585 56.400 -0.503 0.000 0.867 56 E CB -0.875 28.784 29.700 -0.069 0.000 0.888 56 E HN 0.437 nan 8.360 nan 0.000 0.510 57 A N 0.934 123.724 122.820 -0.051 0.000 2.567 57 A HA 0.368 4.687 4.320 -0.002 0.000 0.240 57 A C 1.480 179.108 177.584 0.073 0.000 1.053 57 A CA 0.867 52.914 52.037 0.018 0.000 0.755 57 A CB -0.567 18.420 19.000 -0.023 0.000 0.978 57 A HN 0.621 nan 8.150 nan 0.000 0.507 58 G N 0.962 109.783 108.800 0.034 0.000 2.205 58 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.261 58 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.261 58 G C 0.082 174.936 174.900 -0.077 0.000 0.980 58 G CA 0.721 45.796 45.100 -0.041 0.000 0.632 58 G HN 0.821 nan 8.290 nan 0.000 0.533 59 Y N 1.972 122.266 120.300 -0.011 0.000 2.299 59 Y HA 0.490 5.038 4.550 -0.003 0.000 0.326 59 Y C 0.882 176.801 175.900 0.032 0.000 1.164 59 Y CA -0.123 57.996 58.100 0.032 0.000 1.234 59 Y CB 0.872 39.404 38.460 0.119 0.000 1.219 59 Y HN 0.413 nan 8.280 nan 0.000 0.497 60 E N 1.795 122.090 120.200 0.158 0.000 2.165 60 E HA 0.792 5.140 4.350 -0.002 0.000 0.266 60 E C -1.469 175.201 176.600 0.117 0.000 0.889 60 E CA -1.166 55.296 56.400 0.102 0.000 0.756 60 E CB 1.713 31.438 29.700 0.041 0.000 1.131 60 E HN 0.559 nan 8.360 nan 0.000 0.411 61 A N 2.977 125.861 122.820 0.107 0.000 2.355 61 A HA 0.357 4.676 4.320 -0.002 0.000 0.324 61 A C -0.110 177.512 177.584 0.063 0.000 1.117 61 A CA -0.762 51.329 52.037 0.091 0.000 0.785 61 A CB 1.246 20.300 19.000 0.090 0.000 1.254 61 A HN 0.686 nan 8.150 nan 0.000 0.453 62 D N 0.122 120.558 120.400 0.060 0.000 2.249 62 D HA 0.030 4.668 4.640 -0.002 0.000 0.205 62 D C 0.276 176.596 176.300 0.034 0.000 0.962 62 D CA 1.241 55.268 54.000 0.046 0.000 0.860 62 D CB 0.498 41.328 40.800 0.050 0.000 0.955 62 D HN 0.723 nan 8.370 nan 0.000 0.505 63 E N 0.530 120.750 120.200 0.033 0.000 2.244 63 E HA 0.354 4.703 4.350 -0.002 0.000 0.260 63 E C -1.151 175.461 176.600 0.020 0.000 0.884 63 E CA -0.397 56.015 56.400 0.020 0.000 0.777 63 E CB 1.227 30.933 29.700 0.011 0.000 1.197 63 E HN -0.090 nan 8.360 nan 0.000 0.416 64 I N 6.195 126.777 120.570 0.021 0.000 2.330 64 I HA 0.338 4.506 4.170 -0.002 0.000 0.289 64 I C -0.239 175.888 176.117 0.016 0.000 1.001 64 I CA -0.698 60.616 61.300 0.023 0.000 1.193 64 I CB 1.243 39.260 38.000 0.029 0.000 1.345 64 I HN 0.481 nan 8.210 nan 0.000 0.461 65 I N 5.358 125.935 120.570 0.013 0.000 2.328 65 I HA 0.165 4.334 4.170 -0.002 0.000 0.287 65 I C -0.171 175.957 176.117 0.018 0.000 1.012 65 I CA -0.473 60.835 61.300 0.014 0.000 1.195 65 I CB 1.067 39.072 38.000 0.008 0.000 1.350 65 I HN 0.495 nan 8.210 nan 0.000 0.464 66 D N 5.766 126.177 120.400 0.019 0.000 2.325 66 D HA 0.102 4.740 4.640 -0.002 0.000 0.251 66 D C 0.478 176.786 176.300 0.012 0.000 1.196 66 D CA -0.254 53.754 54.000 0.014 0.000 0.866 66 D CB 1.181 41.987 40.800 0.010 0.000 1.101 66 D HN 0.529 nan 8.370 nan 0.000 0.476 67 C N 2.130 121.433 119.300 0.005 0.000 2.613 67 C HA 0.074 4.532 4.460 -0.002 0.000 0.273 67 C C 1.131 176.097 174.990 -0.040 0.000 1.304 67 C CA -0.201 58.814 59.018 -0.005 0.000 1.702 67 C CB -1.799 25.945 27.740 0.006 0.000 1.792 67 C HN 0.773 nan 8.230 nan 0.000 0.588 68 S N 0.202 115.880 115.700 -0.036 0.000 3.491 68 S HA -0.167 4.302 4.470 -0.002 0.000 0.371 68 S C 1.255 175.821 174.600 -0.056 0.000 0.980 68 S CA 1.045 59.215 58.200 -0.050 0.000 1.204 68 S CB -1.688 61.468 63.200 -0.073 0.000 0.915 68 S HN 1.422 nan 8.310 nan 0.000 0.482 69 G N -0.138 108.638 108.800 -0.041 0.000 2.168 69 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.257 69 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.257 69 G C 0.124 174.995 174.900 -0.048 0.000 0.997 69 G CA 0.705 45.779 45.100 -0.043 0.000 0.708 69 G HN 0.744 nan 8.290 nan 0.000 0.520 70 R N -1.071 119.403 120.500 -0.043 0.000 2.649 70 R HA 0.568 4.907 4.340 -0.002 0.000 0.270 70 R C 0.479 176.793 176.300 0.022 0.000 1.105 70 R CA -0.740 55.347 56.100 -0.023 0.000 1.193 70 R CB 0.604 30.884 30.300 -0.034 0.000 1.120 70 R HN 0.270 nan 8.270 nan 0.000 0.561 71 L N 1.108 122.378 121.223 0.078 0.000 2.349 71 L HA 0.292 4.631 4.340 -0.002 0.000 0.275 71 L C -0.983 176.026 176.870 0.231 0.000 1.115 71 L CA 0.018 54.919 54.840 0.101 0.000 0.820 71 L CB 1.423 43.521 42.059 0.065 0.000 1.135 71 L HN 0.205 nan 8.230 nan 0.000 0.445 72 V N 4.186 124.184 119.914 0.141 0.000 2.588 72 V HA 0.771 4.889 4.120 -0.002 0.000 0.304 72 V C -0.054 176.107 176.094 0.111 0.000 1.042 72 V CA 0.050 62.443 62.300 0.155 0.000 0.877 72 V CB 1.959 33.819 31.823 0.062 0.000 0.996 72 V HN 1.022 nan 8.190 nan 0.000 0.425 73 T N 3.152 117.827 114.554 0.202 0.000 2.812 73 T HA 0.709 5.058 4.350 -0.002 0.000 0.294 73 T C -3.184 171.629 174.700 0.189 0.000 1.159 73 T CA -2.261 59.927 62.100 0.146 0.000 1.008 73 T CB 2.427 71.395 68.868 0.167 0.000 1.289 73 T HN 0.341 nan 8.240 nan 0.000 0.514 74 P HA 0.373 nan 4.420 nan 0.000 0.272 74 P C 0.399 177.823 177.300 0.206 0.000 1.240 74 P CA -0.054 63.138 63.100 0.153 0.000 0.791 74 P CB 0.033 31.821 31.700 0.146 0.000 0.978 75 G N 1.019 109.901 108.800 0.137 0.000 2.491 75 G HA2 0.257 4.215 3.960 -0.002 0.000 0.242 75 G HA3 0.257 4.215 3.960 -0.002 0.000 0.242 75 G C -0.226 174.786 174.900 0.187 0.000 1.266 75 G CA -0.478 44.702 45.100 0.133 0.000 0.844 75 G HN 0.372 nan 8.290 nan 0.000 0.571 76 L N 0.538 121.892 121.223 0.218 0.000 2.452 76 L HA 0.317 4.655 4.340 -0.002 0.000 0.267 76 L C 0.034 176.985 176.870 0.136 0.000 1.188 76 L CA -0.642 54.325 54.840 0.212 0.000 0.821 76 L CB 1.090 43.293 42.059 0.239 0.000 1.102 76 L HN 0.113 nan 8.230 nan 0.000 0.470 77 V N 0.677 120.660 119.914 0.115 0.000 2.409 77 V HA 0.212 4.331 4.120 -0.002 0.000 0.291 77 V C -0.599 175.534 176.094 0.064 0.000 1.020 77 V CA -0.519 61.831 62.300 0.082 0.000 0.848 77 V CB 1.699 33.566 31.823 0.075 0.000 0.990 77 V HN 0.609 nan 8.190 nan 0.000 0.430 78 D N 7.201 127.636 120.400 0.058 0.000 2.485 78 D HA 0.334 4.972 4.640 -0.002 0.000 0.229 78 D C -1.542 174.785 176.300 0.044 0.000 1.101 78 D CA -2.055 51.976 54.000 0.051 0.000 0.906 78 D CB 1.898 42.734 40.800 0.060 0.000 1.019 78 D HN 0.289 nan 8.370 nan 0.000 0.516 79 P HA -0.038 nan 4.420 nan 0.000 0.252 79 P C -0.571 176.740 177.300 0.018 0.000 1.265 79 P CA 0.315 63.415 63.100 -0.000 0.000 0.775 79 P CB -0.263 31.433 31.700 -0.008 0.000 1.128 80 H N -0.721 118.300 119.070 -0.082 0.000 3.298 80 H HA 0.323 4.878 4.556 -0.002 0.000 0.328 80 H C -1.084 174.219 175.328 -0.043 0.000 1.278 80 H CA -0.311 55.667 56.048 -0.116 0.000 1.609 80 H CB 0.722 30.381 29.762 -0.171 0.000 2.082 80 H HN -0.082 nan 8.280 nan 0.000 0.465 81 T N 1.274 115.903 114.554 0.125 0.000 2.843 81 T HA 0.291 4.640 4.350 -0.002 0.000 0.302 81 T C -0.692 174.020 174.700 0.019 0.000 1.232 81 T CA -0.898 61.337 62.100 0.224 0.000 1.009 81 T CB 1.881 70.915 68.868 0.277 0.000 1.254 81 T HN 0.701 nan 8.240 nan 0.000 0.504 82 H N 2.166 121.312 119.070 0.126 0.000 2.534 82 H HA 0.238 4.792 4.556 -0.002 0.000 0.250 82 H C 1.050 176.528 175.328 0.250 0.000 1.256 82 H CA -0.431 55.673 56.048 0.094 0.000 1.000 82 H CB 0.931 30.717 29.762 0.039 0.000 1.801 82 H HN 0.434 nan 8.280 nan 0.000 0.569 83 L N 1.179 122.623 121.223 0.370 0.000 2.010 83 L HA -0.170 4.168 4.340 -0.002 0.000 0.219 83 L C 0.560 177.677 176.870 0.412 0.000 1.077 83 L CA 1.719 56.836 54.840 0.461 0.000 0.773 83 L CB -0.138 42.131 42.059 0.350 0.000 0.892 83 L HN 0.043 nan 8.230 nan 0.000 0.436 84 V N 1.625 121.731 119.914 0.319 0.000 2.439 84 V HA 0.258 4.376 4.120 -0.002 0.000 0.271 84 V C -0.249 176.088 176.094 0.406 0.000 1.040 84 V CA 0.122 62.561 62.300 0.232 0.000 1.002 84 V CB -0.705 31.226 31.823 0.180 0.000 1.000 84 V HN 0.344 nan 8.190 nan 0.000 0.477 85 F N 2.388 122.445 119.950 0.179 0.000 2.703 85 F HA 0.814 5.339 4.527 -0.002 0.000 0.308 85 F C -0.021 175.795 175.800 0.026 0.000 1.126 85 F CA -0.937 57.118 58.000 0.092 0.000 0.959 85 F CB 1.005 39.962 39.000 -0.073 0.000 1.297 85 F HN 0.562 nan 8.300 nan 0.000 0.441 86 G N 0.589 109.492 108.800 0.172 0.000 2.412 86 G HA2 0.645 4.603 3.960 -0.002 0.000 0.318 86 G HA3 0.645 4.603 3.960 -0.002 0.000 0.318 86 G C 0.138 175.138 174.900 0.167 0.000 1.146 86 G CA -0.358 44.797 45.100 0.092 0.000 0.882 86 G HN 1.960 nan 8.290 nan 0.000 0.501 87 G N -0.162 108.708 108.800 0.117 0.000 2.692 87 G HA2 0.285 4.243 3.960 -0.002 0.000 0.248 87 G HA3 0.285 4.243 3.960 -0.002 0.000 0.248 87 G C 0.203 175.230 174.900 0.212 0.000 1.340 87 G CA 0.588 45.758 45.100 0.117 0.000 0.896 87 G HN 2.248 nan 8.290 nan 0.000 0.570 88 S N -1.636 114.133 115.700 0.114 0.000 2.607 88 S HA 0.778 5.246 4.470 -0.002 0.000 0.273 88 S C 0.002 174.602 174.600 -0.000 0.000 1.148 88 S CA -0.672 57.582 58.200 0.089 0.000 0.833 88 S CB 2.212 65.500 63.200 0.147 0.000 1.130 88 S HN 0.931 nan 8.310 nan 0.000 0.470 89 R N 1.009 121.487 120.500 -0.038 0.000 2.609 89 R HA 0.154 4.492 4.340 -0.002 0.000 0.326 89 R C 1.182 177.491 176.300 0.015 0.000 1.090 89 R CA -0.063 56.017 56.100 -0.033 0.000 1.072 89 R CB 0.073 30.331 30.300 -0.071 0.000 1.330 89 R HN 0.891 nan 8.270 nan 0.000 0.572 90 E N 1.439 121.662 120.200 0.038 0.000 2.160 90 E HA -0.198 4.151 4.350 -0.002 0.000 0.195 90 E C 0.746 177.364 176.600 0.030 0.000 0.991 90 E CA 1.151 57.583 56.400 0.054 0.000 0.810 90 E CB -0.050 29.689 29.700 0.064 0.000 0.742 90 E HN 0.178 nan 8.360 nan 0.000 0.466 91 K N 0.479 120.887 120.400 0.014 0.000 2.574 91 K HA -0.029 4.289 4.320 -0.002 0.000 0.193 91 K C 1.526 178.120 176.600 -0.010 0.000 1.035 91 K CA 0.573 56.861 56.287 0.001 0.000 0.982 91 K CB 0.071 32.569 32.500 -0.004 0.000 0.795 91 K HN 0.265 nan 8.250 nan 0.000 0.491 92 E N 0.314 120.509 120.200 -0.008 0.000 2.447 92 E HA 0.095 4.443 4.350 -0.002 0.000 0.195 92 E C 1.671 178.259 176.600 -0.021 0.000 1.028 92 E CA -0.118 56.270 56.400 -0.019 0.000 0.876 92 E CB 0.258 29.947 29.700 -0.020 0.000 0.885 92 E HN 0.218 nan 8.360 nan 0.000 0.500 93 M N 0.317 119.909 119.600 -0.013 0.000 2.106 93 M HA -0.243 4.235 4.480 -0.002 0.000 0.259 93 M C 1.607 177.877 176.300 -0.051 0.000 1.068 93 M CA 1.662 56.940 55.300 -0.038 0.000 1.100 93 M CB -0.542 32.044 32.600 -0.023 0.000 1.351 93 M HN 0.176 nan 8.290 nan 0.000 0.404 94 N N 0.185 118.863 118.700 -0.036 0.000 2.223 94 N HA -0.093 4.646 4.740 -0.002 0.000 0.185 94 N C 1.717 177.201 175.510 -0.043 0.000 1.016 94 N CA 0.818 53.845 53.050 -0.037 0.000 0.863 94 N CB -0.046 38.425 38.487 -0.028 0.000 0.983 94 N HN 0.292 nan 8.380 nan 0.000 0.429 95 L N 1.029 122.227 121.223 -0.043 0.000 2.046 95 L HA -0.179 4.159 4.340 -0.002 0.000 0.208 95 L C 2.484 179.322 176.870 -0.053 0.000 1.077 95 L CA 1.211 56.023 54.840 -0.047 0.000 0.747 95 L CB -0.404 41.625 42.059 -0.049 0.000 0.896 95 L HN 0.201 nan 8.230 nan 0.000 0.432 96 K N 0.458 120.822 120.400 -0.060 0.000 2.057 96 K HA -0.224 4.095 4.320 -0.002 0.000 0.206 96 K C 2.164 178.715 176.600 -0.082 0.000 1.050 96 K CA 1.181 57.424 56.287 -0.074 0.000 0.935 96 K CB -0.123 32.315 32.500 -0.103 0.000 0.715 96 K HN 0.044 nan 8.250 nan 0.000 0.439 97 L N 1.899 123.074 121.223 -0.081 0.000 2.079 97 L HA -0.164 4.175 4.340 -0.002 0.000 0.210 97 L C 1.720 178.556 176.870 -0.058 0.000 1.081 97 L CA 1.773 56.568 54.840 -0.074 0.000 0.752 97 L CB -0.465 41.555 42.059 -0.064 0.000 0.896 97 L HN 0.275 nan 8.230 nan 0.000 0.433 98 Q N -0.503 119.267 119.800 -0.051 0.000 2.515 98 Q HA 0.128 4.467 4.340 -0.002 0.000 0.212 98 Q C 1.209 177.183 176.000 -0.043 0.000 0.970 98 Q CA 0.582 56.359 55.803 -0.043 0.000 0.941 98 Q CB -0.129 28.585 28.738 -0.039 0.000 0.998 98 Q HN 0.711 nan 8.270 nan 0.000 0.518 99 G N 0.942 109.712 108.800 -0.049 0.000 2.136 99 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.242 99 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.242 99 G C 0.068 174.942 174.900 -0.043 0.000 0.989 99 G CA -0.244 44.828 45.100 -0.047 0.000 0.682 99 G HN 0.332 nan 8.290 nan 0.000 0.522 100 I N 2.459 123.002 120.570 -0.044 0.000 2.416 100 I HA 0.319 4.488 4.170 -0.002 0.000 0.288 100 I C 1.453 177.548 176.117 -0.036 0.000 1.051 100 I CA 0.059 61.333 61.300 -0.044 0.000 1.375 100 I CB 1.153 39.123 38.000 -0.051 0.000 1.407 100 I HN 0.387 nan 8.210 nan 0.000 0.516 101 S N 5.623 121.306 115.700 -0.027 0.000 2.576 101 S HA -0.054 4.414 4.470 -0.002 0.000 0.272 101 S C 1.043 175.655 174.600 0.019 0.000 1.352 101 S CA -0.201 58.000 58.200 0.003 0.000 1.021 101 S CB 0.577 63.780 63.200 0.004 0.000 0.887 101 S HN 0.635 nan 8.310 nan 0.000 0.542 102 Y N 2.260 122.531 120.300 -0.048 0.000 2.114 102 Y HA -0.138 4.411 4.550 -0.002 0.000 0.282 102 Y C 1.833 177.716 175.900 -0.028 0.000 1.165 102 Y CA 2.005 60.085 58.100 -0.033 0.000 1.148 102 Y CB -0.430 38.019 38.460 -0.018 0.000 0.972 102 Y HN 0.677 nan 8.280 nan 0.000 0.504 103 L N -0.266 120.954 121.223 -0.004 0.000 2.141 103 L HA -0.184 4.154 4.340 -0.002 0.000 0.209 103 L C 1.879 178.660 176.870 -0.148 0.000 1.094 103 L CA 1.319 56.098 54.840 -0.102 0.000 0.763 103 L CB -0.526 41.531 42.059 -0.003 0.000 0.908 103 L HN 0.203 nan 8.230 nan 0.000 0.437 104 D N 0.156 120.491 120.400 -0.108 0.000 2.183 104 D HA -0.093 4.546 4.640 -0.002 0.000 0.203 104 D C 2.283 178.504 176.300 -0.131 0.000 0.969 104 D CA 0.996 54.934 54.000 -0.103 0.000 0.842 104 D CB 0.069 40.826 40.800 -0.072 0.000 0.957 104 D HN 0.271 nan 8.370 nan 0.000 0.484 105 I N 0.328 120.801 120.570 -0.162 0.000 2.226 105 I HA -0.229 3.940 4.170 -0.002 0.000 0.245 105 I C 2.277 178.268 176.117 -0.209 0.000 1.100 105 I CA 0.516 61.713 61.300 -0.173 0.000 1.374 105 I CB -0.109 37.779 38.000 -0.187 0.000 1.057 105 I HN 0.035 nan 8.210 nan 0.000 0.413 106 L N 1.412 122.459 121.223 -0.293 0.000 2.046 106 L HA -0.120 4.219 4.340 -0.002 0.000 0.208 106 L C 2.481 179.234 176.870 -0.194 0.000 1.077 106 L CA 2.107 56.781 54.840 -0.277 0.000 0.747 106 L CB -0.739 41.115 42.059 -0.342 0.000 0.896 106 L HN 0.165 nan 8.230 nan 0.000 0.432 107 A N -1.444 121.273 122.820 -0.172 0.000 2.121 107 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 107 A C 2.221 179.735 177.584 -0.116 0.000 1.154 107 A CA 1.407 53.361 52.037 -0.137 0.000 0.679 107 A CB -0.560 18.368 19.000 -0.119 0.000 0.795 107 A HN 0.669 nan 8.150 nan 0.000 0.458 108 Q N -1.785 117.945 119.800 -0.117 0.000 2.403 108 Q HA 0.225 4.564 4.340 -0.002 0.000 0.203 108 Q C 1.097 177.040 176.000 -0.095 0.000 0.932 108 Q CA 0.481 56.227 55.803 -0.096 0.000 0.945 108 Q CB 0.037 28.720 28.738 -0.092 0.000 1.045 108 Q HN 0.841 nan 8.270 nan 0.000 0.511 109 G N -0.848 107.886 108.800 -0.110 0.000 2.176 109 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.232 109 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.232 109 G C 0.290 175.127 174.900 -0.105 0.000 0.986 109 G CA -0.131 44.908 45.100 -0.102 0.000 0.643 109 G HN 0.548 nan 8.290 nan 0.000 0.522 110 G N -1.076 107.651 108.800 -0.122 0.000 2.695 110 G HA2 0.749 4.707 3.960 -0.002 0.000 0.213 110 G HA3 0.749 4.707 3.960 -0.002 0.000 0.213 110 G C 1.431 176.235 174.900 -0.161 0.000 1.406 110 G CA 1.196 46.222 45.100 -0.124 0.000 1.049 110 G HN 1.830 nan 8.290 nan 0.000 0.573 111 G N -0.415 108.284 108.800 -0.167 0.000 2.591 111 G HA2 -0.329 3.629 3.960 -0.002 0.000 0.298 111 G HA3 -0.329 3.629 3.960 -0.002 0.000 0.298 111 G C 1.361 176.164 174.900 -0.161 0.000 1.195 111 G CA 0.691 45.672 45.100 -0.198 0.000 0.989 111 G HN 0.906 nan 8.290 nan 0.000 0.551 112 I N 1.010 121.485 120.570 -0.158 0.000 2.194 112 I HA -0.201 3.968 4.170 -0.002 0.000 0.246 112 I C 2.842 178.915 176.117 -0.073 0.000 1.093 112 I CA 1.822 63.065 61.300 -0.095 0.000 1.355 112 I CB -0.438 37.426 38.000 -0.226 0.000 1.046 112 I HN 0.382 nan 8.210 nan 0.000 0.413 113 L N -0.308 120.852 121.223 -0.105 0.000 2.265 113 L HA -0.189 4.150 4.340 -0.002 0.000 0.215 113 L C 2.658 179.485 176.870 -0.071 0.000 1.117 113 L CA 1.040 55.832 54.840 -0.079 0.000 0.782 113 L CB -0.548 41.451 42.059 -0.100 0.000 0.914 113 L HN 0.271 nan 8.230 nan 0.000 0.441 114 S N -0.636 115.007 115.700 -0.096 0.000 2.357 114 S HA -0.148 4.320 4.470 -0.002 0.000 0.221 114 S C 1.992 176.532 174.600 -0.100 0.000 1.031 114 S CA 1.795 59.942 58.200 -0.089 0.000 0.982 114 S CB -0.100 63.042 63.200 -0.097 0.000 0.853 114 S HN 0.388 nan 8.310 nan 0.000 0.458 115 T N 1.718 116.171 114.554 -0.168 0.000 2.867 115 T HA -0.018 4.331 4.350 -0.002 0.000 0.268 115 T C 1.796 176.409 174.700 -0.146 0.000 1.057 115 T CA 1.226 63.165 62.100 -0.270 0.000 1.136 115 T CB -0.378 68.078 68.868 -0.687 0.000 0.874 115 T HN 0.238 nan 8.240 nan 0.000 0.466 116 V N 1.578 121.475 119.914 -0.029 0.000 2.295 116 V HA -0.213 3.905 4.120 -0.002 0.000 0.246 116 V C 2.469 178.593 176.094 0.051 0.000 1.049 116 V CA 1.627 63.977 62.300 0.082 0.000 1.024 116 V CB -0.449 31.428 31.823 0.090 0.000 0.648 116 V HN 0.495 nan 8.190 nan 0.000 0.447 117 K N -0.221 120.186 120.400 0.012 0.000 2.032 117 K HA -0.216 4.103 4.320 -0.002 0.000 0.209 117 K C 1.907 178.519 176.600 0.020 0.000 1.048 117 K CA 1.854 58.149 56.287 0.013 0.000 0.927 117 K CB -0.379 32.117 32.500 -0.006 0.000 0.712 117 K HN 0.489 nan 8.250 nan 0.000 0.441 118 D N 0.102 120.506 120.400 0.006 0.000 2.097 118 D HA -0.104 4.534 4.640 -0.002 0.000 0.197 118 D C 1.947 178.272 176.300 0.042 0.000 0.984 118 D CA 1.392 55.402 54.000 0.017 0.000 0.826 118 D CB -0.479 40.325 40.800 0.007 0.000 0.973 118 D HN 0.163 nan 8.370 nan 0.000 0.460 119 T N 0.974 115.562 114.554 0.058 0.000 2.821 119 T HA -0.079 4.270 4.350 -0.002 0.000 0.267 119 T C 2.016 176.777 174.700 0.102 0.000 1.046 119 T CA 0.766 62.929 62.100 0.104 0.000 1.139 119 T CB 0.013 68.989 68.868 0.179 0.000 0.871 119 T HN 0.126 nan 8.240 nan 0.000 0.454 120 R N 0.916 121.473 120.500 0.095 0.000 2.081 120 R HA 0.034 4.373 4.340 -0.002 0.000 0.235 120 R C 2.759 179.099 176.300 0.067 0.000 1.131 120 R CA 1.336 57.489 56.100 0.088 0.000 0.960 120 R CB -0.383 29.966 30.300 0.082 0.000 0.856 120 R HN 0.367 nan 8.270 nan 0.000 0.436 121 A N 1.228 124.080 122.820 0.053 0.000 1.970 121 A HA 0.171 4.490 4.320 -0.002 0.000 0.216 121 A C 1.154 178.762 177.584 0.039 0.000 1.170 121 A CA 0.697 52.758 52.037 0.041 0.000 0.645 121 A CB -0.186 18.832 19.000 0.030 0.000 0.816 121 A HN 0.345 nan 8.150 nan 0.000 0.447 122 A N 0.935 123.781 122.820 0.043 0.000 2.462 122 A HA 0.472 4.790 4.320 -0.002 0.000 0.243 122 A C 0.915 178.524 177.584 0.042 0.000 1.076 122 A CA 0.289 52.349 52.037 0.038 0.000 0.773 122 A CB -0.200 18.822 19.000 0.037 0.000 1.010 122 A HN 1.017 nan 8.150 nan 0.000 0.493 123 S N 1.011 116.732 115.700 0.035 0.000 2.600 123 S HA 0.142 4.611 4.470 -0.002 0.000 0.265 123 S C 0.911 175.536 174.600 0.041 0.000 1.325 123 S CA 0.383 58.605 58.200 0.037 0.000 1.002 123 S CB 0.932 64.150 63.200 0.030 0.000 0.921 123 S HN 0.838 nan 8.310 nan 0.000 0.554 124 E N 0.406 120.632 120.200 0.045 0.000 2.118 124 E HA -0.203 4.146 4.350 -0.002 0.000 0.195 124 E C 1.610 178.238 176.600 0.046 0.000 0.992 124 E CA 1.217 57.646 56.400 0.049 0.000 0.804 124 E CB -0.057 29.672 29.700 0.049 0.000 0.741 124 E HN 0.710 nan 8.360 nan 0.000 0.458 125 E N 0.550 120.775 120.200 0.042 0.000 2.106 125 E HA -0.172 4.176 4.350 -0.002 0.000 0.192 125 E C 1.887 178.512 176.600 0.042 0.000 0.984 125 E CA 0.991 57.418 56.400 0.044 0.000 0.806 125 E CB 0.014 29.736 29.700 0.037 0.000 0.750 125 E HN 0.449 nan 8.360 nan 0.000 0.458 126 E N 0.393 120.612 120.200 0.031 0.000 2.072 126 E HA -0.101 4.247 4.350 -0.002 0.000 0.191 126 E C 2.344 178.955 176.600 0.018 0.000 0.985 126 E CA 0.542 56.954 56.400 0.021 0.000 0.801 126 E CB -0.063 29.645 29.700 0.014 0.000 0.750 126 E HN 0.185 nan 8.360 nan 0.000 0.452 127 L N 0.599 121.836 121.223 0.023 0.000 2.046 127 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 127 L C 2.556 179.438 176.870 0.020 0.000 1.077 127 L CA 0.478 55.325 54.840 0.013 0.000 0.747 127 L CB -0.345 41.735 42.059 0.035 0.000 0.896 127 L HN 0.189 nan 8.230 nan 0.000 0.432 128 L N -0.257 120.990 121.223 0.040 0.000 2.046 128 L HA -0.252 4.087 4.340 -0.002 0.000 0.208 128 L C 2.624 179.561 176.870 0.112 0.000 1.077 128 L CA 1.791 56.660 54.840 0.048 0.000 0.747 128 L CB -0.786 41.321 42.059 0.080 0.000 0.896 128 L HN 0.296 nan 8.230 nan 0.000 0.432 129 Q N -0.022 119.847 119.800 0.114 0.000 2.084 129 Q HA -0.288 4.051 4.340 -0.002 0.000 0.202 129 Q C 2.352 178.419 176.000 0.111 0.000 0.978 129 Q CA 2.182 58.063 55.803 0.129 0.000 0.844 129 Q CB -0.150 28.624 28.738 0.060 0.000 0.898 129 Q HN 0.640 nan 8.270 nan 0.000 0.426 130 K N -0.365 120.063 120.400 0.047 0.000 2.057 130 K HA -0.084 4.235 4.320 -0.002 0.000 0.206 130 K C 1.980 178.651 176.600 0.118 0.000 1.050 130 K CA 1.113 57.412 56.287 0.020 0.000 0.935 130 K CB -0.157 32.315 32.500 -0.048 0.000 0.715 130 K HN 0.206 nan 8.250 nan 0.000 0.439 131 A N 0.727 123.606 122.820 0.098 0.000 1.930 131 A HA -0.169 4.149 4.320 -0.002 0.000 0.217 131 A C 1.907 179.582 177.584 0.152 0.000 1.175 131 A CA 1.295 53.416 52.037 0.139 0.000 0.627 131 A CB -0.782 18.243 19.000 0.041 0.000 0.815 131 A HN 0.380 nan 8.150 nan 0.000 0.443 132 H N -1.716 117.425 119.070 0.119 0.000 2.352 132 H HA -0.147 4.407 4.556 -0.002 0.000 0.299 132 H C 1.889 177.272 175.328 0.092 0.000 1.097 132 H CA 1.821 57.925 56.048 0.094 0.000 1.311 132 H CB -0.498 29.308 29.762 0.074 0.000 1.377 132 H HN 0.629 nan 8.280 nan 0.000 0.504 133 F N 1.099 121.091 119.950 0.070 0.000 2.102 133 F HA -0.231 4.294 4.527 -0.002 0.000 0.298 133 F C 2.659 178.418 175.800 -0.068 0.000 1.105 133 F CA 1.525 59.490 58.000 -0.058 0.000 1.239 133 F CB -0.218 38.669 39.000 -0.189 0.000 0.991 133 F HN 0.169 nan 8.300 nan 0.000 0.474 134 H N -0.219 118.924 119.070 0.121 0.000 2.357 134 H HA -0.111 4.444 4.556 -0.002 0.000 0.301 134 H C 2.219 177.477 175.328 -0.118 0.000 1.082 134 H CA 1.660 57.683 56.048 -0.041 0.000 1.342 134 H CB -0.730 29.164 29.762 0.221 0.000 1.389 134 H HN 0.336 nan 8.280 nan 0.000 0.511 135 L N 1.977 123.273 121.223 0.120 0.000 2.131 135 L HA -0.191 4.148 4.340 -0.002 0.000 0.210 135 L C 2.375 179.256 176.870 0.019 0.000 1.092 135 L CA 1.664 56.548 54.840 0.073 0.000 0.759 135 L CB -0.519 41.599 42.059 0.097 0.000 0.903 135 L HN 0.275 nan 8.230 nan 0.000 0.435 136 Q N -0.868 118.923 119.800 -0.014 0.000 2.172 136 Q HA -0.195 4.144 4.340 -0.002 0.000 0.200 136 Q C 2.275 178.212 176.000 -0.105 0.000 0.964 136 Q CA 1.707 57.480 55.803 -0.052 0.000 0.855 136 Q CB -0.735 27.967 28.738 -0.061 0.000 0.918 136 Q HN 0.497 nan 8.270 nan 0.000 0.444 137 R N 0.130 120.520 120.500 -0.183 0.000 2.075 137 R HA -0.001 4.338 4.340 -0.002 0.000 0.232 137 R C 2.084 178.420 176.300 0.061 0.000 1.126 137 R CA 1.520 57.547 56.100 -0.122 0.000 0.963 137 R CB -0.162 30.004 30.300 -0.223 0.000 0.858 137 R HN 0.376 nan 8.270 nan 0.000 0.435 138 M N 0.531 120.126 119.600 -0.008 0.000 2.108 138 M HA -0.211 4.267 4.480 -0.002 0.000 0.261 138 M C 2.348 178.697 176.300 0.080 0.000 1.066 138 M CA 1.509 56.825 55.300 0.028 0.000 1.107 138 M CB -0.286 32.301 32.600 -0.022 0.000 1.356 138 M HN 0.274 nan 8.290 nan 0.000 0.406 139 L N 0.106 121.347 121.223 0.029 0.000 2.042 139 L HA -0.224 4.114 4.340 -0.002 0.000 0.210 139 L C 2.639 179.496 176.870 -0.022 0.000 1.076 139 L CA 2.140 56.983 54.840 0.007 0.000 0.749 139 L CB -0.468 41.582 42.059 -0.014 0.000 0.893 139 L HN 0.452 nan 8.230 nan 0.000 0.432 140 S N -1.689 113.981 115.700 -0.050 0.000 2.442 140 S HA -0.221 4.248 4.470 -0.002 0.000 0.236 140 S C 1.520 175.984 174.600 -0.226 0.000 1.007 140 S CA 0.799 58.904 58.200 -0.159 0.000 0.965 140 S CB -0.621 62.445 63.200 -0.223 0.000 0.773 140 S HN 0.547 nan 8.310 nan 0.000 0.504 141 Y N 1.538 121.809 120.300 -0.048 0.000 2.466 141 Y HA 0.423 4.971 4.550 -0.002 0.000 0.272 141 Y C 1.912 177.838 175.900 0.042 0.000 1.169 141 Y CA 0.051 58.158 58.100 0.011 0.000 1.285 141 Y CB 0.358 38.833 38.460 0.024 0.000 1.078 141 Y HN 0.465 nan 8.280 nan 0.000 0.523 142 G N -0.652 108.188 108.800 0.066 0.000 2.184 142 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.206 142 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.206 142 G C 0.203 175.160 174.900 0.096 0.000 0.995 142 G CA -0.022 45.094 45.100 0.028 0.000 0.651 142 G HN 0.187 nan 8.290 nan 0.000 0.511 143 T N 2.179 116.796 114.554 0.104 0.000 2.737 143 T HA 0.461 4.809 4.350 -0.002 0.000 0.296 143 T C 1.483 176.220 174.700 0.060 0.000 0.922 143 T CA 0.853 63.008 62.100 0.091 0.000 1.079 143 T CB 1.158 70.074 68.868 0.081 0.000 0.892 143 T HN 0.618 nan 8.240 nan 0.000 0.514 144 T N -0.378 114.213 114.554 0.062 0.000 3.010 144 T HA 0.231 4.579 4.350 -0.002 0.000 0.257 144 T C 0.567 175.300 174.700 0.055 0.000 1.020 144 T CA -0.239 61.888 62.100 0.045 0.000 0.938 144 T CB 0.392 69.280 68.868 0.034 0.000 1.049 144 T HN 0.481 nan 8.240 nan 0.000 0.522 145 T N 1.600 116.194 114.554 0.066 0.000 3.032 145 T HA 0.759 5.107 4.350 -0.002 0.000 0.312 145 T C -1.241 173.499 174.700 0.066 0.000 1.078 145 T CA -0.580 61.562 62.100 0.069 0.000 1.028 145 T CB 1.825 70.729 68.868 0.060 0.000 1.091 145 T HN 0.504 nan 8.240 nan 0.000 0.457 146 A N 2.018 124.879 122.820 0.068 0.000 2.572 146 A HA 0.823 5.141 4.320 -0.002 0.000 0.295 146 A C -1.151 176.457 177.584 0.041 0.000 1.072 146 A CA -0.763 51.309 52.037 0.059 0.000 0.691 146 A CB 1.714 20.760 19.000 0.076 0.000 1.291 146 A HN 0.652 nan 8.150 nan 0.000 0.404 147 E N 0.735 120.942 120.200 0.013 0.000 2.191 147 E HA 0.563 4.912 4.350 -0.002 0.000 0.278 147 E C -1.232 175.354 176.600 -0.022 0.000 0.972 147 E CA -0.391 55.988 56.400 -0.034 0.000 0.804 147 E CB 1.663 31.291 29.700 -0.119 0.000 1.110 147 E HN 1.062 nan 8.360 nan 0.000 0.394 148 V N 0.984 120.884 119.914 -0.024 0.000 2.577 148 V HA 0.605 4.723 4.120 -0.002 0.000 0.303 148 V C -0.752 175.299 176.094 -0.072 0.000 1.042 148 V CA -0.995 61.298 62.300 -0.012 0.000 0.872 148 V CB 1.455 33.317 31.823 0.064 0.000 0.998 148 V HN 0.526 nan 8.190 nan 0.000 0.423 149 K N 3.049 123.339 120.400 -0.183 0.000 2.123 149 K HA 0.706 5.024 4.320 -0.002 0.000 0.259 149 K C 0.528 177.037 176.600 -0.152 0.000 0.960 149 K CA -0.275 55.861 56.287 -0.252 0.000 0.872 149 K CB 2.049 34.207 32.500 -0.570 0.000 1.079 149 K HN 0.984 nan 8.250 nan 0.000 0.440 150 S N -0.108 115.534 115.700 -0.097 0.000 2.481 150 S HA 0.599 5.067 4.470 -0.002 0.000 0.267 150 S C 0.980 175.478 174.600 -0.169 0.000 1.174 150 S CA 0.091 58.280 58.200 -0.018 0.000 1.027 150 S CB 0.605 63.871 63.200 0.110 0.000 1.117 150 S HN 0.934 nan 8.310 nan 0.000 0.495 151 G N -1.372 107.372 108.800 -0.094 0.000 2.164 151 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.154 151 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.154 151 G C -0.092 174.815 174.900 0.012 0.000 1.014 151 G CA -0.014 45.023 45.100 -0.105 0.000 0.683 151 G HN 0.673 nan 8.290 nan 0.000 0.500 152 Y N 0.134 120.569 120.300 0.225 0.000 2.706 152 Y HA 0.435 4.984 4.550 -0.002 0.000 0.255 152 Y C 1.930 177.916 175.900 0.143 0.000 1.163 152 Y CA 0.106 58.310 58.100 0.174 0.000 1.174 152 Y CB 1.203 39.770 38.460 0.178 0.000 1.200 152 Y HN 0.266 nan 8.280 nan 0.000 0.544 153 G N -0.511 108.454 108.800 0.274 0.000 2.907 153 G HA2 0.087 4.046 3.960 -0.002 0.000 0.200 153 G HA3 0.087 4.046 3.960 -0.002 0.000 0.200 153 G C 0.678 175.715 174.900 0.229 0.000 1.101 153 G CA -0.104 45.133 45.100 0.229 0.000 0.806 153 G HN 0.293 nan 8.290 nan 0.000 0.640 154 L N 0.842 122.229 121.223 0.273 0.000 3.737 154 L HA -0.188 4.151 4.340 -0.002 0.000 0.418 154 L C -0.142 176.975 176.870 0.411 0.000 1.216 154 L CA 0.998 56.070 54.840 0.386 0.000 0.915 154 L CB -2.293 39.888 42.059 0.202 0.000 1.834 154 L HN 0.749 nan 8.230 nan 0.000 0.943 155 E N -2.576 117.814 120.200 0.316 0.000 2.392 155 E HA 0.316 4.664 4.350 -0.002 0.000 0.281 155 E C 0.097 176.816 176.600 0.199 0.000 1.088 155 E CA -0.624 55.931 56.400 0.259 0.000 0.850 155 E CB 1.275 31.104 29.700 0.215 0.000 1.267 155 E HN 0.035 nan 8.360 nan 0.000 0.438 156 K N 1.075 121.566 120.400 0.152 0.000 2.009 156 K HA -0.225 4.093 4.320 -0.002 0.000 0.210 156 K C 1.311 177.972 176.600 0.102 0.000 1.049 156 K CA 2.357 58.708 56.287 0.106 0.000 0.929 156 K CB -0.065 32.478 32.500 0.072 0.000 0.714 156 K HN 0.576 nan 8.250 nan 0.000 0.440 157 E N -0.260 120.000 120.200 0.100 0.000 2.033 157 E HA -0.192 4.156 4.350 -0.002 0.000 0.199 157 E C 2.112 178.773 176.600 0.102 0.000 1.011 157 E CA 2.142 58.595 56.400 0.088 0.000 0.815 157 E CB -0.312 29.437 29.700 0.082 0.000 0.755 157 E HN 0.422 nan 8.360 nan 0.000 0.451 158 T N 1.377 116.005 114.554 0.124 0.000 2.777 158 T HA -0.113 4.236 4.350 -0.002 0.000 0.266 158 T C 1.665 176.462 174.700 0.162 0.000 1.040 158 T CA 0.923 63.106 62.100 0.138 0.000 1.141 158 T CB -0.118 68.840 68.868 0.150 0.000 0.868 158 T HN 0.100 nan 8.240 nan 0.000 0.444 159 E N 1.221 121.536 120.200 0.190 0.000 2.085 159 E HA -0.042 4.307 4.350 -0.002 0.000 0.194 159 E C 2.316 179.028 176.600 0.187 0.000 0.994 159 E CA 0.814 57.357 56.400 0.238 0.000 0.801 159 E CB -0.453 29.465 29.700 0.364 0.000 0.743 159 E HN 0.463 nan 8.360 nan 0.000 0.453 160 L N 0.739 122.038 121.223 0.125 0.000 2.083 160 L HA -0.167 4.171 4.340 -0.002 0.000 0.209 160 L C 2.699 179.618 176.870 0.082 0.000 1.083 160 L CA 1.171 56.056 54.840 0.075 0.000 0.752 160 L CB -0.374 41.711 42.059 0.042 0.000 0.899 160 L HN 0.097 nan 8.230 nan 0.000 0.433 161 K N 0.142 120.598 120.400 0.093 0.000 2.026 161 K HA -0.225 4.094 4.320 -0.002 0.000 0.208 161 K C 2.112 178.770 176.600 0.098 0.000 1.048 161 K CA 1.464 57.803 56.287 0.087 0.000 0.929 161 K CB -0.015 32.538 32.500 0.089 0.000 0.713 161 K HN 0.340 nan 8.250 nan 0.000 0.439 162 Q N 0.381 120.256 119.800 0.125 0.000 2.096 162 Q HA -0.155 4.184 4.340 -0.002 0.000 0.204 162 Q C 2.230 178.299 176.000 0.117 0.000 0.982 162 Q CA 1.592 57.477 55.803 0.135 0.000 0.850 162 Q CB -0.096 28.745 28.738 0.171 0.000 0.901 162 Q HN 0.382 nan 8.270 nan 0.000 0.422 163 L N -0.064 121.229 121.223 0.117 0.000 2.093 163 L HA -0.143 4.195 4.340 -0.002 0.000 0.208 163 L C 2.478 179.393 176.870 0.074 0.000 1.085 163 L CA 0.972 55.872 54.840 0.100 0.000 0.755 163 L CB -0.376 41.742 42.059 0.097 0.000 0.904 163 L HN 0.165 nan 8.230 nan 0.000 0.435 164 R N -0.364 120.177 120.500 0.067 0.000 2.092 164 R HA -0.098 4.240 4.340 -0.002 0.000 0.231 164 R C 2.282 178.616 176.300 0.057 0.000 1.119 164 R CA 1.051 57.185 56.100 0.056 0.000 0.970 164 R CB -0.397 29.934 30.300 0.051 0.000 0.864 164 R HN 0.185 nan 8.270 nan 0.000 0.440 165 V N 1.120 121.070 119.914 0.060 0.000 2.343 165 V HA -0.249 3.869 4.120 -0.002 0.000 0.247 165 V C 2.488 178.606 176.094 0.039 0.000 1.051 165 V CA 1.970 64.298 62.300 0.047 0.000 1.036 165 V CB -0.720 31.135 31.823 0.052 0.000 0.654 165 V HN 0.390 nan 8.190 nan 0.000 0.451 166 A N -0.227 122.628 122.820 0.058 0.000 1.908 166 A HA -0.298 4.021 4.320 -0.002 0.000 0.218 166 A C 2.354 179.982 177.584 0.074 0.000 1.181 166 A CA 2.327 54.402 52.037 0.063 0.000 0.627 166 A CB -0.511 18.532 19.000 0.071 0.000 0.818 166 A HN 0.543 nan 8.150 nan 0.000 0.445 167 K N -0.469 119.974 120.400 0.070 0.000 2.057 167 K HA -0.199 4.119 4.320 -0.002 0.000 0.207 167 K C 2.031 178.697 176.600 0.111 0.000 1.049 167 K CA 1.770 58.110 56.287 0.088 0.000 0.931 167 K CB -0.141 32.398 32.500 0.064 0.000 0.714 167 K HN 0.286 nan 8.250 nan 0.000 0.440 168 K N 0.859 121.304 120.400 0.075 0.000 2.032 168 K HA -0.091 4.228 4.320 -0.002 0.000 0.209 168 K C 2.007 178.646 176.600 0.064 0.000 1.048 168 K CA 1.421 57.751 56.287 0.071 0.000 0.927 168 K CB -0.262 32.275 32.500 0.061 0.000 0.712 168 K HN 0.106 nan 8.250 nan 0.000 0.441 169 L N 0.035 121.255 121.223 -0.005 0.000 1.990 169 L HA -0.291 4.047 4.340 -0.002 0.000 0.213 169 L C 2.647 179.547 176.870 0.051 0.000 1.072 169 L CA 1.814 56.597 54.840 -0.095 0.000 0.755 169 L CB -0.725 41.244 42.059 -0.151 0.000 0.889 169 L HN 0.472 nan 8.230 nan 0.000 0.432 170 H N 0.690 119.766 119.070 0.010 0.000 2.390 170 H HA -0.186 4.368 4.556 -0.002 0.000 0.298 170 H C 1.687 177.039 175.328 0.040 0.000 1.106 170 H CA 1.960 58.025 56.048 0.029 0.000 1.297 170 H CB 0.273 30.053 29.762 0.030 0.000 1.375 170 H HN 0.497 nan 8.280 nan 0.000 0.509 171 E N -0.082 120.119 120.200 0.001 0.000 2.478 171 E HA -0.026 4.323 4.350 -0.002 0.000 0.194 171 E C 1.602 178.194 176.600 -0.013 0.000 1.045 171 E CA 0.609 56.983 56.400 -0.045 0.000 0.868 171 E CB 0.349 30.080 29.700 0.052 0.000 0.885 171 E HN 0.453 nan 8.360 nan 0.000 0.505 172 S N -0.251 115.477 115.700 0.046 0.000 2.559 172 S HA 0.078 4.547 4.470 -0.002 0.000 0.226 172 S C 0.285 174.947 174.600 0.103 0.000 1.000 172 S CA -0.539 57.717 58.200 0.093 0.000 0.948 172 S CB 0.200 63.514 63.200 0.189 0.000 0.870 172 S HN 0.097 nan 8.310 nan 0.000 0.497 173 Q N -0.334 119.512 119.800 0.077 0.000 2.590 173 Q HA 0.584 4.922 4.340 -0.002 0.000 0.295 173 Q C -2.723 173.275 176.000 -0.004 0.000 0.973 173 Q CA -1.583 54.258 55.803 0.062 0.000 0.768 173 Q CB 0.062 28.901 28.738 0.167 0.000 1.479 173 Q HN -0.068 nan 8.270 nan 0.000 0.419 174 P HA -0.095 nan 4.420 nan 0.000 0.216 174 P C 0.072 177.362 177.300 -0.017 0.000 1.150 174 P CA 0.750 63.834 63.100 -0.026 0.000 0.837 174 P CB 0.010 31.696 31.700 -0.024 0.000 0.786 175 V N 3.121 123.043 119.914 0.014 0.000 2.540 175 V HA -0.026 4.093 4.120 -0.002 0.000 0.297 175 V C 0.468 176.602 176.094 0.068 0.000 1.024 175 V CA 0.410 62.735 62.300 0.041 0.000 1.105 175 V CB -0.456 31.403 31.823 0.060 0.000 0.938 175 V HN 0.046 nan 8.190 nan 0.000 0.482 176 D N 5.189 125.648 120.400 0.099 0.000 2.308 176 D HA 0.467 5.106 4.640 -0.002 0.000 0.251 176 D C -0.166 176.284 176.300 0.251 0.000 1.127 176 D CA 0.079 54.214 54.000 0.225 0.000 0.876 176 D CB 1.316 42.222 40.800 0.176 0.000 1.176 176 D HN 0.338 nan 8.370 nan 0.000 0.446 177 L N 1.389 122.845 121.223 0.388 0.000 2.346 177 L HA 0.521 4.860 4.340 -0.002 0.000 0.274 177 L C -0.287 176.570 176.870 -0.022 0.000 1.007 177 L CA -1.199 53.722 54.840 0.134 0.000 0.818 177 L CB 2.032 44.176 42.059 0.141 0.000 1.284 177 L HN -0.048 nan 8.230 nan 0.000 0.424 178 V N 1.316 121.235 119.914 0.009 0.000 2.417 178 V HA 0.309 4.428 4.120 -0.002 0.000 0.291 178 V C 0.091 176.209 176.094 0.040 0.000 1.024 178 V CA -0.340 61.974 62.300 0.023 0.000 0.861 178 V CB 1.728 33.579 31.823 0.046 0.000 0.985 178 V HN 0.806 nan 8.190 nan 0.000 0.436 179 S N 3.712 119.455 115.700 0.071 0.000 2.462 179 S HA 0.606 5.075 4.470 -0.002 0.000 0.294 179 S C -0.172 174.537 174.600 0.183 0.000 1.144 179 S CA -0.292 57.964 58.200 0.092 0.000 1.088 179 S CB 0.921 64.164 63.200 0.072 0.000 1.009 179 S HN 0.799 nan 8.310 nan 0.000 0.484 180 T N 5.213 119.843 114.554 0.127 0.000 2.824 180 T HA 0.386 4.735 4.350 -0.002 0.000 0.282 180 T C -1.025 173.762 174.700 0.144 0.000 0.993 180 T CA -0.314 61.884 62.100 0.164 0.000 0.967 180 T CB 0.564 69.436 68.868 0.008 0.000 0.960 180 T HN 0.555 nan 8.240 nan 0.000 0.441 181 F N 4.454 124.427 119.950 0.037 0.000 2.421 181 F HA 0.532 5.057 4.527 -0.002 0.000 0.358 181 F C 0.353 176.125 175.800 -0.046 0.000 1.115 181 F CA -1.096 56.888 58.000 -0.026 0.000 1.160 181 F CB 0.647 39.594 39.000 -0.089 0.000 1.123 181 F HN 0.500 nan 8.300 nan 0.000 0.508 182 M N 6.187 125.408 119.600 -0.631 0.000 3.075 182 M HA 0.264 4.743 4.480 -0.002 0.000 0.340 182 M C 1.127 177.019 176.300 -0.681 0.000 1.329 182 M CA -0.067 54.861 55.300 -0.620 0.000 0.778 182 M CB 0.056 32.371 32.600 -0.474 0.000 1.389 182 M HN 0.832 nan 8.290 nan 0.000 0.499 183 G N 0.466 108.470 108.800 -1.327 0.000 2.479 183 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.220 183 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.220 183 G C 0.766 175.543 174.900 -0.205 0.000 1.115 183 G CA 0.726 45.455 45.100 -0.618 0.000 0.757 183 G HN 0.645 nan 8.290 nan 0.000 0.560 184 A N -0.270 122.325 122.820 -0.376 0.000 3.135 184 A HA 0.440 4.758 4.320 -0.002 0.000 0.253 184 A C 0.998 178.694 177.584 0.186 0.000 1.638 184 A CA -0.073 51.808 52.037 -0.260 0.000 1.295 184 A CB -0.702 17.690 19.000 -1.014 0.000 1.106 184 A HN 0.616 nan 8.150 nan 0.000 0.648 185 H N -0.150 119.027 119.070 0.178 0.000 2.451 185 H HA 0.486 5.041 4.556 -0.002 0.000 0.294 185 H C 0.784 176.291 175.328 0.298 0.000 1.028 185 H CA 0.801 56.938 56.048 0.148 0.000 1.349 185 H CB 0.344 30.081 29.762 -0.043 0.000 1.444 185 H HN 0.639 nan 8.280 nan 0.000 0.538 186 A N 0.222 123.230 122.820 0.313 0.000 2.581 186 A HA 0.441 4.760 4.320 -0.002 0.000 0.290 186 A C -1.563 175.886 177.584 -0.225 0.000 1.119 186 A CA -0.730 51.289 52.037 -0.030 0.000 0.670 186 A CB 0.777 19.707 19.000 -0.117 0.000 1.280 186 A HN 0.179 nan 8.150 nan 0.000 0.425 187 I N 2.550 122.861 120.570 -0.432 0.000 2.297 187 I HA 0.317 4.486 4.170 -0.002 0.000 0.291 187 I C -1.950 173.921 176.117 -0.410 0.000 1.033 187 I CA -1.727 59.261 61.300 -0.520 0.000 1.253 187 I CB 1.399 39.157 38.000 -0.404 0.000 1.396 187 I HN 0.428 nan 8.210 nan 0.000 0.476 188 P HA 0.169 nan 4.420 nan 0.000 0.272 188 P C -2.335 174.892 177.300 -0.122 0.000 1.230 188 P CA -1.368 61.590 63.100 -0.238 0.000 0.788 188 P CB 0.408 31.998 31.700 -0.183 0.000 0.949 189 P HA -0.218 nan 4.420 nan 0.000 0.216 189 P C 1.457 178.717 177.300 -0.067 0.000 1.154 189 P CA 1.782 64.841 63.100 -0.069 0.000 0.865 189 P CB -0.214 31.452 31.700 -0.056 0.000 0.789 190 E N -1.400 118.764 120.200 -0.060 0.000 2.401 190 E HA -0.183 4.165 4.350 -0.002 0.000 0.199 190 E C 0.528 176.922 176.600 -0.344 0.000 1.023 190 E CA 1.314 57.612 56.400 -0.170 0.000 0.859 190 E CB -0.885 28.716 29.700 -0.164 0.000 0.780 190 E HN 0.441 nan 8.360 nan 0.000 0.523 191 Y N 0.635 120.905 120.300 -0.050 0.000 2.707 191 Y HA 0.214 4.763 4.550 -0.002 0.000 0.249 191 Y C 1.794 177.663 175.900 -0.052 0.000 1.166 191 Y CA -0.470 57.620 58.100 -0.016 0.000 1.184 191 Y CB 0.616 39.098 38.460 0.038 0.000 1.240 191 Y HN -0.092 nan 8.280 nan 0.000 0.547 192 Q N 0.596 120.402 119.800 0.010 0.000 2.118 192 Q HA -0.231 4.108 4.340 -0.002 0.000 0.211 192 Q C 0.634 176.631 176.000 -0.005 0.000 0.998 192 Q CA 1.763 57.547 55.803 -0.032 0.000 0.872 192 Q CB -0.175 28.530 28.738 -0.056 0.000 0.925 192 Q HN 0.381 nan 8.270 nan 0.000 0.414 193 N N 0.461 119.168 118.700 0.012 0.000 2.320 193 N HA 0.063 4.802 4.740 -0.002 0.000 0.237 193 N C -0.775 174.775 175.510 0.067 0.000 1.129 193 N CA 0.338 53.401 53.050 0.022 0.000 0.854 193 N CB 0.849 39.336 38.487 0.001 0.000 1.083 193 N HN 0.165 nan 8.380 nan 0.000 0.504 194 D N -0.026 120.454 120.400 0.133 0.000 3.602 194 D HA 0.045 4.683 4.640 -0.002 0.000 0.275 194 D C -1.803 174.669 176.300 0.286 0.000 1.348 194 D CA -0.640 53.481 54.000 0.202 0.000 0.768 194 D CB 1.735 42.679 40.800 0.240 0.000 1.373 194 D HN 0.023 nan 8.370 nan 0.000 0.683 195 P HA -0.164 nan 4.420 nan 0.000 0.215 195 P C 1.061 178.549 177.300 0.312 0.000 1.153 195 P CA 1.017 64.299 63.100 0.302 0.000 0.853 195 P CB 0.687 32.519 31.700 0.220 0.000 0.788 196 D N -0.104 120.419 120.400 0.204 0.000 2.149 196 D HA -0.182 4.457 4.640 -0.002 0.000 0.198 196 D C 1.774 178.130 176.300 0.094 0.000 0.990 196 D CA 1.351 55.429 54.000 0.130 0.000 0.839 196 D CB -0.632 40.229 40.800 0.102 0.000 0.948 196 D HN 0.203 nan 8.370 nan 0.000 0.460 197 D N -0.304 120.181 120.400 0.142 0.000 2.117 197 D HA -0.164 4.475 4.640 -0.002 0.000 0.198 197 D C 1.883 178.149 176.300 -0.056 0.000 0.982 197 D CA 0.427 54.500 54.000 0.121 0.000 0.828 197 D CB -0.245 40.725 40.800 0.283 0.000 0.967 197 D HN 0.064 nan 8.370 nan 0.000 0.464 198 F N 0.962 120.726 119.950 -0.309 0.000 2.095 198 F HA -0.127 4.398 4.527 -0.002 0.000 0.298 198 F C 1.906 177.526 175.800 -0.301 0.000 1.104 198 F CA 1.325 58.927 58.000 -0.664 0.000 1.232 198 F CB -0.503 38.233 39.000 -0.439 0.000 0.987 198 F HN 0.004 nan 8.300 nan 0.000 0.475 199 L N -0.010 120.989 121.223 -0.373 0.000 2.046 199 L HA -0.240 4.098 4.340 -0.002 0.000 0.208 199 L C 2.200 178.937 176.870 -0.220 0.000 1.077 199 L CA 1.561 56.122 54.840 -0.464 0.000 0.747 199 L CB -0.867 41.004 42.059 -0.313 0.000 0.896 199 L HN 0.120 nan 8.230 nan 0.000 0.432 200 D N -0.591 119.728 120.400 -0.135 0.000 2.178 200 D HA -0.163 4.475 4.640 -0.002 0.000 0.201 200 D C 2.334 178.570 176.300 -0.106 0.000 0.980 200 D CA 0.881 54.839 54.000 -0.069 0.000 0.842 200 D CB -0.095 40.690 40.800 -0.025 0.000 0.948 200 D HN 0.352 nan 8.370 nan 0.000 0.472 201 Q N -0.158 119.525 119.800 -0.195 0.000 2.119 201 Q HA -0.032 4.307 4.340 -0.002 0.000 0.201 201 Q C 2.181 178.082 176.000 -0.166 0.000 0.972 201 Q CA 0.688 56.392 55.803 -0.166 0.000 0.847 201 Q CB -0.287 28.327 28.738 -0.205 0.000 0.903 201 Q HN 0.342 nan 8.270 nan 0.000 0.433 202 M N 0.162 119.597 119.600 -0.276 0.000 2.175 202 M HA -0.038 4.441 4.480 -0.002 0.000 0.264 202 M C 2.291 178.627 176.300 0.060 0.000 1.063 202 M CA 0.985 56.245 55.300 -0.067 0.000 1.119 202 M CB -0.899 31.584 32.600 -0.196 0.000 1.377 202 M HN 0.161 nan 8.290 nan 0.000 0.415 203 L N 0.228 121.464 121.223 0.021 0.000 2.083 203 L HA -0.196 4.142 4.340 -0.002 0.000 0.209 203 L C 2.535 179.340 176.870 -0.108 0.000 1.083 203 L CA 1.486 56.281 54.840 -0.075 0.000 0.752 203 L CB -0.742 41.264 42.059 -0.088 0.000 0.899 203 L HN 0.407 nan 8.230 nan 0.000 0.433 204 S N -0.413 115.238 115.700 -0.081 0.000 2.507 204 S HA -0.083 4.385 4.470 -0.002 0.000 0.235 204 S C 1.710 176.253 174.600 -0.095 0.000 0.988 204 S CA 0.669 58.826 58.200 -0.072 0.000 0.944 204 S CB -0.387 62.786 63.200 -0.045 0.000 0.762 204 S HN 0.435 nan 8.310 nan 0.000 0.526 205 L N 0.266 121.401 121.223 -0.147 0.000 2.446 205 L HA 0.237 4.575 4.340 -0.002 0.000 0.219 205 L C 2.223 178.914 176.870 -0.298 0.000 1.116 205 L CA 0.166 54.875 54.840 -0.219 0.000 0.844 205 L CB -0.435 41.447 42.059 -0.295 0.000 0.970 205 L HN 0.296 nan 8.230 nan 0.000 0.457 206 L N 0.331 121.369 121.223 -0.308 0.000 2.042 206 L HA -0.172 4.166 4.340 -0.002 0.000 0.210 206 L C -0.118 176.756 176.870 0.007 0.000 1.076 206 L CA 1.633 56.309 54.840 -0.272 0.000 0.749 206 L CB -1.859 40.018 42.059 -0.303 0.000 0.893 206 L HN 0.232 nan 8.230 nan 0.000 0.432 207 P HA -0.223 nan 4.420 nan 0.000 0.214 207 P C 1.390 178.689 177.300 -0.002 0.000 1.163 207 P CA 1.617 64.722 63.100 0.009 0.000 0.883 207 P CB -0.067 31.623 31.700 -0.017 0.000 0.788 208 E N -0.368 119.811 120.200 -0.034 0.000 2.152 208 E HA -0.120 4.229 4.350 -0.002 0.000 0.192 208 E C 2.004 178.586 176.600 -0.030 0.000 0.983 208 E CA 0.931 57.311 56.400 -0.034 0.000 0.818 208 E CB -1.086 28.588 29.700 -0.043 0.000 0.758 208 E HN 0.197 nan 8.360 nan 0.000 0.467 209 I N 1.612 122.154 120.570 -0.046 0.000 2.226 209 I HA -0.264 3.904 4.170 -0.002 0.000 0.245 209 I C 2.825 178.985 176.117 0.072 0.000 1.100 209 I CA 1.503 62.792 61.300 -0.018 0.000 1.374 209 I CB -0.248 37.678 38.000 -0.123 0.000 1.057 209 I HN 0.125 nan 8.210 nan 0.000 0.413 210 K N 0.997 121.473 120.400 0.127 0.000 2.026 210 K HA -0.276 4.043 4.320 -0.002 0.000 0.208 210 K C 2.110 178.669 176.600 -0.069 0.000 1.048 210 K CA 1.915 58.178 56.287 -0.040 0.000 0.929 210 K CB -0.066 32.384 32.500 -0.083 0.000 0.713 210 K HN 0.110 nan 8.250 nan 0.000 0.439 211 E N 1.104 121.281 120.200 -0.038 0.000 2.097 211 E HA -0.237 4.112 4.350 -0.002 0.000 0.196 211 E C 1.523 178.102 176.600 -0.035 0.000 1.000 211 E CA 1.880 58.256 56.400 -0.040 0.000 0.804 211 E CB -0.101 29.583 29.700 -0.028 0.000 0.740 211 E HN 0.436 nan 8.360 nan 0.000 0.454 212 Q N -0.191 119.594 119.800 -0.025 0.000 2.403 212 Q HA 0.092 4.431 4.340 -0.002 0.000 0.203 212 Q C -0.483 175.505 176.000 -0.020 0.000 0.932 212 Q CA 0.486 56.278 55.803 -0.018 0.000 0.945 212 Q CB 0.277 29.009 28.738 -0.009 0.000 1.045 212 Q HN 0.332 nan 8.270 nan 0.000 0.511 213 E N -0.149 120.030 120.200 -0.036 0.000 2.297 213 E HA -0.238 4.110 4.350 -0.002 0.000 0.228 213 E C 0.055 176.645 176.600 -0.016 0.000 1.213 213 E CA -0.018 56.353 56.400 -0.048 0.000 0.712 213 E CB -1.393 28.274 29.700 -0.054 0.000 1.202 213 E HN 0.442 nan 8.360 nan 0.000 0.376 214 L N -0.989 120.242 121.223 0.013 0.000 2.558 214 L HA 0.292 4.630 4.340 -0.002 0.000 0.225 214 L C 0.842 177.759 176.870 0.078 0.000 1.128 214 L CA 0.699 55.561 54.840 0.036 0.000 0.868 214 L CB 0.248 42.325 42.059 0.029 0.000 1.006 214 L HN 0.324 nan 8.230 nan 0.000 0.454 215 A N -1.868 121.021 122.820 0.116 0.000 2.594 215 A HA 0.544 4.862 4.320 -0.002 0.000 0.296 215 A C 0.055 177.745 177.584 0.176 0.000 1.061 215 A CA -0.385 51.773 52.037 0.201 0.000 0.689 215 A CB 1.200 20.385 19.000 0.308 0.000 1.280 215 A HN -0.120 nan 8.150 nan 0.000 0.406 216 S N -0.118 115.668 115.700 0.143 0.000 2.505 216 S HA 0.437 4.906 4.470 -0.002 0.000 0.216 216 S C -0.277 174.151 174.600 -0.288 0.000 1.018 216 S CA 0.504 58.614 58.200 -0.149 0.000 0.911 216 S CB -0.093 62.972 63.200 -0.224 0.000 0.818 216 S HN 0.518 nan 8.310 nan 0.000 0.497 217 F N 0.790 120.888 119.950 0.247 0.000 2.611 217 F HA 0.781 5.307 4.527 -0.002 0.000 0.324 217 F C -0.075 175.859 175.800 0.223 0.000 1.061 217 F CA -1.337 56.797 58.000 0.223 0.000 0.954 217 F CB 1.294 40.347 39.000 0.088 0.000 1.301 217 F HN -0.103 nan 8.300 nan 0.000 0.482 218 A N 1.166 124.180 122.820 0.324 0.000 2.371 218 A HA 0.657 4.976 4.320 -0.002 0.000 0.311 218 A C -1.558 176.105 177.584 0.132 0.000 1.068 218 A CA -0.431 51.691 52.037 0.142 0.000 0.744 218 A CB 1.369 20.356 19.000 -0.022 0.000 1.239 218 A HN 0.664 nan 8.150 nan 0.000 0.435 219 D N 0.633 121.060 120.400 0.044 0.000 2.493 219 D HA 0.773 5.411 4.640 -0.002 0.000 0.239 219 D C -1.287 175.023 176.300 0.017 0.000 1.049 219 D CA -0.173 53.850 54.000 0.039 0.000 1.008 219 D CB 2.033 42.806 40.800 -0.045 0.000 1.398 219 D HN 0.549 nan 8.370 nan 0.000 0.513 220 I N 0.708 121.320 120.570 0.071 0.000 2.828 220 I HA 0.269 4.438 4.170 -0.002 0.000 0.295 220 I C -1.820 174.450 176.117 0.254 0.000 1.459 220 I CA -0.779 60.553 61.300 0.053 0.000 1.015 220 I CB 1.996 39.990 38.000 -0.011 0.000 1.345 220 I HN 0.171 nan 8.210 nan 0.000 0.449 221 F N 5.909 125.944 119.950 0.142 0.000 2.351 221 F HA 0.458 4.983 4.527 -0.002 0.000 0.362 221 F C -0.200 175.757 175.800 0.261 0.000 1.131 221 F CA -0.646 57.475 58.000 0.203 0.000 1.187 221 F CB 0.277 39.404 39.000 0.211 0.000 1.434 221 F HN 0.283 nan 8.300 nan 0.000 0.553 222 T N 4.752 119.516 114.554 0.351 0.000 2.776 222 T HA 0.364 4.712 4.350 -0.002 0.000 0.292 222 T C -0.275 174.406 174.700 -0.032 0.000 0.921 222 T CA 0.015 62.206 62.100 0.150 0.000 1.038 222 T CB 0.341 69.311 68.868 0.170 0.000 0.910 222 T HN 0.582 nan 8.240 nan 0.000 0.536 223 E N 1.880 121.928 120.200 -0.254 0.000 2.423 223 E HA 0.351 4.699 4.350 -0.002 0.000 0.280 223 E C -0.851 175.572 176.600 -0.295 0.000 1.030 223 E CA -0.622 55.563 56.400 -0.358 0.000 0.812 223 E CB 1.055 30.232 29.700 -0.871 0.000 1.313 223 E HN 0.273 nan 8.360 nan 0.000 0.456 224 T N 1.409 115.838 114.554 -0.208 0.000 2.928 224 T HA 0.443 4.791 4.350 -0.002 0.000 0.305 224 T C 1.001 175.575 174.700 -0.209 0.000 1.035 224 T CA 1.237 63.241 62.100 -0.159 0.000 1.145 224 T CB 0.351 69.158 68.868 -0.101 0.000 0.963 224 T HN 0.950 nan 8.240 nan 0.000 0.545 225 G N 1.754 110.438 108.800 -0.193 0.000 2.179 225 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.260 225 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.260 225 G C 0.323 175.036 174.900 -0.312 0.000 0.977 225 G CA 0.329 45.301 45.100 -0.213 0.000 0.641 225 G HN 0.683 nan 8.290 nan 0.000 0.533 226 V N -1.469 118.209 119.914 -0.395 0.000 6.588 226 V HA 0.720 4.838 4.120 -0.002 0.000 0.141 226 V C 0.276 175.991 176.094 -0.632 0.000 1.365 226 V CA -0.425 61.511 62.300 -0.606 0.000 1.050 226 V CB -0.015 31.409 31.823 -0.665 0.000 2.186 226 V HN 0.102 nan 8.190 nan 0.000 0.316 227 F N 1.568 121.429 119.950 -0.148 0.000 2.421 227 F HA 0.559 5.084 4.527 -0.002 0.000 0.337 227 F C 0.881 176.638 175.800 -0.071 0.000 1.105 227 F CA -0.532 57.419 58.000 -0.082 0.000 1.049 227 F CB 1.573 40.537 39.000 -0.061 0.000 1.139 227 F HN 0.431 nan 8.300 nan 0.000 0.479 228 T N -0.990 113.652 114.554 0.146 0.000 2.788 228 T HA 0.184 4.532 4.350 -0.002 0.000 0.287 228 T C 1.091 175.846 174.700 0.091 0.000 1.007 228 T CA -0.814 61.332 62.100 0.077 0.000 1.005 228 T CB 1.207 70.110 68.868 0.058 0.000 1.012 228 T HN 0.347 nan 8.240 nan 0.000 0.530 229 V N 1.245 121.198 119.914 0.065 0.000 2.407 229 V HA -0.139 3.979 4.120 -0.002 0.000 0.248 229 V C 3.043 179.177 176.094 0.066 0.000 1.055 229 V CA 2.228 64.569 62.300 0.067 0.000 1.049 229 V CB -1.116 30.739 31.823 0.052 0.000 0.662 229 V HN 1.089 nan 8.190 nan 0.000 0.455 230 S N -0.566 115.170 115.700 0.059 0.000 2.356 230 S HA -0.285 4.184 4.470 -0.002 0.000 0.223 230 S C 2.047 176.685 174.600 0.063 0.000 1.032 230 S CA 2.056 60.289 58.200 0.055 0.000 1.005 230 S CB -0.204 63.024 63.200 0.047 0.000 0.867 230 S HN 0.723 nan 8.310 nan 0.000 0.449 231 Q N 0.281 120.128 119.800 0.077 0.000 2.119 231 Q HA -0.014 4.324 4.340 -0.002 0.000 0.201 231 Q C 2.486 178.520 176.000 0.056 0.000 0.972 231 Q CA 1.630 57.478 55.803 0.075 0.000 0.847 231 Q CB -0.239 28.572 28.738 0.121 0.000 0.903 231 Q HN 0.500 nan 8.270 nan 0.000 0.433 232 S N 0.748 116.489 115.700 0.068 0.000 2.383 232 S HA -0.164 4.305 4.470 -0.002 0.000 0.227 232 S C 1.792 176.456 174.600 0.106 0.000 1.026 232 S CA 1.111 59.358 58.200 0.077 0.000 0.981 232 S CB -0.192 63.067 63.200 0.098 0.000 0.818 232 S HN 0.336 nan 8.310 nan 0.000 0.472 233 R N 1.573 122.122 120.500 0.082 0.000 2.070 233 R HA -0.055 4.284 4.340 -0.002 0.000 0.233 233 R C 2.478 178.814 176.300 0.060 0.000 1.137 233 R CA 1.535 57.675 56.100 0.067 0.000 0.945 233 R CB -0.292 30.040 30.300 0.053 0.000 0.845 233 R HN 0.276 nan 8.270 nan 0.000 0.430 234 R N -0.721 119.815 120.500 0.061 0.000 2.091 234 R HA -0.236 4.103 4.340 -0.002 0.000 0.238 234 R C 2.238 178.569 176.300 0.052 0.000 1.136 234 R CA 2.020 58.148 56.100 0.048 0.000 0.959 234 R CB -0.571 29.759 30.300 0.050 0.000 0.856 234 R HN 0.378 nan 8.270 nan 0.000 0.437 235 Y N 1.018 121.278 120.300 -0.066 0.000 2.114 235 Y HA -0.172 4.376 4.550 -0.002 0.000 0.284 235 Y C 1.938 177.794 175.900 -0.073 0.000 1.143 235 Y CA 1.812 59.850 58.100 -0.104 0.000 1.135 235 Y CB -0.314 38.036 38.460 -0.182 0.000 0.980 235 Y HN 0.026 nan 8.280 nan 0.000 0.499 236 L N -0.057 121.179 121.223 0.022 0.000 2.083 236 L HA -0.272 4.067 4.340 -0.002 0.000 0.209 236 L C 2.492 179.322 176.870 -0.066 0.000 1.083 236 L CA 1.624 56.441 54.840 -0.038 0.000 0.752 236 L CB -0.671 41.431 42.059 0.071 0.000 0.899 236 L HN 0.339 nan 8.230 nan 0.000 0.433 237 Q N -0.276 119.504 119.800 -0.033 0.000 2.084 237 Q HA -0.191 4.148 4.340 -0.002 0.000 0.202 237 Q C 2.224 178.188 176.000 -0.061 0.000 0.978 237 Q CA 1.074 56.861 55.803 -0.028 0.000 0.844 237 Q CB -0.048 28.685 28.738 -0.008 0.000 0.898 237 Q HN 0.327 nan 8.270 nan 0.000 0.426 238 K N 0.644 120.980 120.400 -0.107 0.000 2.057 238 K HA -0.080 4.239 4.320 -0.002 0.000 0.207 238 K C 2.043 178.547 176.600 -0.160 0.000 1.049 238 K CA 1.218 57.426 56.287 -0.132 0.000 0.931 238 K CB -0.460 31.935 32.500 -0.174 0.000 0.714 238 K HN 0.184 nan 8.250 nan 0.000 0.440 239 A N 1.431 124.096 122.820 -0.259 0.000 1.902 239 A HA -0.105 4.213 4.320 -0.002 0.000 0.217 239 A C 2.413 180.002 177.584 0.007 0.000 1.181 239 A CA 2.128 54.034 52.037 -0.218 0.000 0.623 239 A CB -0.581 18.221 19.000 -0.329 0.000 0.818 239 A HN 0.305 nan 8.150 nan 0.000 0.443 240 A N -0.179 122.636 122.820 -0.008 0.000 1.898 240 A HA -0.159 4.160 4.320 -0.002 0.000 0.216 240 A C 1.899 179.492 177.584 0.015 0.000 1.181 240 A CA 1.573 53.624 52.037 0.023 0.000 0.620 240 A CB -0.525 18.481 19.000 0.010 0.000 0.819 240 A HN 0.636 nan 8.150 nan 0.000 0.442 241 E N -0.230 119.968 120.200 -0.003 0.000 2.153 241 E HA -0.087 4.262 4.350 -0.002 0.000 0.194 241 E C 1.956 178.560 176.600 0.007 0.000 0.988 241 E CA 0.830 57.225 56.400 -0.007 0.000 0.811 241 E CB -0.246 29.444 29.700 -0.018 0.000 0.746 241 E HN 0.608 nan 8.360 nan 0.000 0.466 242 A N 0.307 123.155 122.820 0.047 0.000 2.235 242 A HA 0.187 4.506 4.320 -0.002 0.000 0.208 242 A C 1.676 179.324 177.584 0.108 0.000 1.172 242 A CA 0.883 52.988 52.037 0.114 0.000 0.786 242 A CB -0.353 18.753 19.000 0.177 0.000 0.804 242 A HN 0.345 nan 8.150 nan 0.000 0.479 243 G N -2.389 106.424 108.800 0.023 0.000 2.141 243 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.231 243 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.231 243 G C -0.131 174.581 174.900 -0.313 0.000 0.984 243 G CA 0.085 45.088 45.100 -0.161 0.000 0.660 243 G HN 0.314 nan 8.290 nan 0.000 0.525 244 F N 1.051 120.921 119.950 -0.132 0.000 2.425 244 F HA 0.664 5.190 4.527 -0.002 0.000 0.331 244 F C 1.269 176.967 175.800 -0.171 0.000 1.085 244 F CA -0.218 57.683 58.000 -0.165 0.000 1.028 244 F CB 1.277 40.215 39.000 -0.102 0.000 1.177 244 F HN 0.184 nan 8.300 nan 0.000 0.487 245 G N 1.624 110.325 108.800 -0.166 0.000 2.606 245 G HA2 0.442 4.400 3.960 -0.002 0.000 0.252 245 G HA3 0.442 4.400 3.960 -0.002 0.000 0.252 245 G C -1.243 173.791 174.900 0.223 0.000 1.206 245 G CA -0.380 44.652 45.100 -0.113 0.000 0.861 245 G HN 0.347 nan 8.290 nan 0.000 0.561 246 L N 0.445 121.835 121.223 0.278 0.000 2.329 246 L HA 0.579 4.917 4.340 -0.002 0.000 0.279 246 L C 0.344 177.355 176.870 0.236 0.000 1.014 246 L CA -0.462 54.519 54.840 0.235 0.000 0.814 246 L CB 1.839 43.982 42.059 0.140 0.000 1.257 246 L HN 0.551 nan 8.230 nan 0.000 0.424 247 K N 3.294 123.801 120.400 0.179 0.000 2.480 247 K HA 0.767 5.086 4.320 -0.002 0.000 0.258 247 K C -1.582 175.089 176.600 0.118 0.000 0.990 247 K CA -0.805 55.538 56.287 0.093 0.000 0.857 247 K CB 3.289 35.784 32.500 -0.008 0.000 1.384 247 K HN 0.507 nan 8.250 nan 0.000 0.446 248 I N 0.638 121.281 120.570 0.122 0.000 2.787 248 I HA 0.225 4.394 4.170 -0.002 0.000 0.294 248 I C -1.641 174.631 176.117 0.259 0.000 1.365 248 I CA -0.644 60.782 61.300 0.209 0.000 1.029 248 I CB 1.800 39.907 38.000 0.178 0.000 1.313 248 I HN 0.674 nan 8.210 nan 0.000 0.431 249 H N 6.188 125.397 119.070 0.231 0.000 2.969 249 H HA 0.637 5.192 4.556 -0.002 0.000 0.269 249 H C -0.085 175.458 175.328 0.359 0.000 1.223 249 H CA 0.072 56.336 56.048 0.359 0.000 1.400 249 H CB 0.808 30.800 29.762 0.384 0.000 1.500 249 H HN 0.560 nan 8.280 nan 0.000 0.486 250 A N 2.313 125.329 122.820 0.327 0.000 2.337 250 A HA 0.423 4.742 4.320 -0.002 0.000 0.329 250 A C -0.157 177.541 177.584 0.190 0.000 1.146 250 A CA -0.895 51.283 52.037 0.236 0.000 0.800 250 A CB 0.552 19.650 19.000 0.163 0.000 1.220 250 A HN 0.786 nan 8.150 nan 0.000 0.472 251 D N 0.985 121.469 120.400 0.141 0.000 2.692 251 D HA -0.201 4.438 4.640 -0.002 0.000 0.233 251 D C 0.793 177.141 176.300 0.081 0.000 1.172 251 D CA 1.528 55.583 54.000 0.091 0.000 0.636 251 D CB -0.559 40.285 40.800 0.074 0.000 1.028 251 D HN 0.901 nan 8.370 nan 0.000 0.419 252 E N -0.455 119.796 120.200 0.085 0.000 2.046 252 E HA -0.119 4.230 4.350 -0.002 0.000 0.190 252 E C 1.912 178.479 176.600 -0.054 0.000 0.982 252 E CA 0.823 57.197 56.400 -0.044 0.000 0.800 252 E CB 0.254 29.811 29.700 -0.239 0.000 0.756 252 E HN 0.492 nan 8.360 nan 0.000 0.449 253 I N -0.079 120.485 120.570 -0.010 0.000 3.523 253 I HA 0.064 4.233 4.170 -0.002 0.000 0.244 253 I C 0.417 176.529 176.117 -0.009 0.000 1.110 253 I CA -0.255 61.036 61.300 -0.016 0.000 1.517 253 I CB 0.245 38.252 38.000 0.011 0.000 1.505 253 I HN -0.127 nan 8.210 nan 0.000 0.460 254 D N 2.743 123.139 120.400 -0.008 0.000 2.229 254 D HA 0.235 4.873 4.640 -0.002 0.000 0.249 254 D C -2.243 174.060 176.300 0.005 0.000 1.027 254 D CA -1.536 52.459 54.000 -0.008 0.000 0.923 254 D CB 0.979 41.767 40.800 -0.020 0.000 1.174 254 D HN 0.047 nan 8.370 nan 0.000 0.443 255 P HA 0.152 nan 4.420 nan 0.000 0.231 255 P C 0.683 177.993 177.300 0.017 0.000 1.811 255 P CA -0.018 63.093 63.100 0.017 0.000 1.051 255 P CB 0.070 31.779 31.700 0.015 0.000 1.951 256 L N 0.456 121.692 121.223 0.021 0.000 2.341 256 L HA 0.188 4.527 4.340 -0.002 0.000 0.214 256 L C 1.557 178.445 176.870 0.031 0.000 1.115 256 L CA 1.063 55.915 54.840 0.021 0.000 0.820 256 L CB -0.609 41.461 42.059 0.017 0.000 0.944 256 L HN 0.424 nan 8.230 nan 0.000 0.452 257 G N -0.537 108.287 108.800 0.040 0.000 2.145 257 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.176 257 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.176 257 G C 0.766 175.699 174.900 0.056 0.000 1.013 257 G CA -0.034 45.091 45.100 0.043 0.000 0.689 257 G HN 0.373 nan 8.290 nan 0.000 0.506 258 G N 0.443 109.285 108.800 0.070 0.000 2.408 258 G HA2 0.233 4.191 3.960 -0.002 0.000 0.217 258 G HA3 0.233 4.191 3.960 -0.002 0.000 0.217 258 G C 1.982 176.934 174.900 0.085 0.000 1.150 258 G CA 2.393 47.547 45.100 0.090 0.000 0.776 258 G HN 1.554 nan 8.290 nan 0.000 0.542 259 A N 1.164 124.029 122.820 0.075 0.000 1.883 259 A HA -0.046 4.272 4.320 -0.002 0.000 0.217 259 A C 2.186 179.804 177.584 0.056 0.000 1.186 259 A CA 2.161 54.238 52.037 0.065 0.000 0.624 259 A CB -0.449 18.585 19.000 0.057 0.000 0.822 259 A HN 0.356 nan 8.150 nan 0.000 0.444 260 E N -0.532 119.698 120.200 0.050 0.000 2.085 260 E HA -0.184 4.165 4.350 -0.002 0.000 0.194 260 E C 1.876 178.504 176.600 0.046 0.000 0.994 260 E CA 1.250 57.676 56.400 0.043 0.000 0.801 260 E CB -0.353 29.369 29.700 0.037 0.000 0.743 260 E HN 0.530 nan 8.360 nan 0.000 0.453 261 L N 0.529 121.784 121.223 0.054 0.000 2.017 261 L HA -0.085 4.253 4.340 -0.002 0.000 0.208 261 L C 2.093 179.000 176.870 0.061 0.000 1.073 261 L CA 2.073 56.948 54.840 0.057 0.000 0.745 261 L CB -0.890 41.209 42.059 0.067 0.000 0.894 261 L HN 0.112 nan 8.230 nan 0.000 0.432 262 A N -0.360 122.501 122.820 0.069 0.000 1.892 262 A HA -0.155 4.164 4.320 -0.002 0.000 0.218 262 A C 2.351 179.970 177.584 0.059 0.000 1.188 262 A CA 1.874 53.953 52.037 0.071 0.000 0.631 262 A CB -1.699 17.346 19.000 0.075 0.000 0.822 262 A HN 0.553 nan 8.150 nan 0.000 0.447 263 G N -0.585 108.246 108.800 0.051 0.000 2.418 263 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.217 263 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.217 263 G C 1.667 176.590 174.900 0.039 0.000 1.158 263 G CA 1.089 46.214 45.100 0.042 0.000 0.771 263 G HN 0.594 nan 8.290 nan 0.000 0.545 264 K N -0.184 120.239 120.400 0.039 0.000 2.148 264 K HA 0.131 4.450 4.320 -0.002 0.000 0.204 264 K C 2.058 178.680 176.600 0.036 0.000 1.050 264 K CA 0.546 56.853 56.287 0.034 0.000 0.942 264 K CB -0.159 32.361 32.500 0.034 0.000 0.724 264 K HN 0.264 nan 8.250 nan 0.000 0.446 265 L N 0.730 121.979 121.223 0.043 0.000 2.592 265 L HA 0.075 4.413 4.340 -0.002 0.000 0.227 265 L C -0.204 176.695 176.870 0.048 0.000 1.127 265 L CA -0.092 54.775 54.840 0.044 0.000 0.884 265 L CB 0.036 42.126 42.059 0.052 0.000 1.065 265 L HN 0.083 nan 8.230 nan 0.000 0.457 266 K N -0.284 120.145 120.400 0.048 0.000 3.096 266 K HA -0.179 4.140 4.320 -0.002 0.000 0.266 266 K C 0.380 177.022 176.600 0.069 0.000 1.043 266 K CA 0.815 57.133 56.287 0.051 0.000 0.758 266 K CB -2.098 30.427 32.500 0.042 0.000 1.260 266 K HN 0.350 nan 8.250 nan 0.000 0.481 267 A N 0.097 122.964 122.820 0.078 0.000 2.448 267 A HA 0.203 4.522 4.320 -0.002 0.000 0.239 267 A C 1.651 179.301 177.584 0.110 0.000 1.080 267 A CA 0.480 52.579 52.037 0.103 0.000 0.779 267 A CB 0.663 19.721 19.000 0.097 0.000 1.026 267 A HN 0.219 nan 8.150 nan 0.000 0.499 268 V N 1.155 121.160 119.914 0.153 0.000 2.548 268 V HA 0.065 4.183 4.120 -0.002 0.000 0.249 268 V C 1.008 177.150 176.094 0.080 0.000 1.055 268 V CA 2.420 64.810 62.300 0.151 0.000 1.065 268 V CB -0.349 31.632 31.823 0.262 0.000 0.681 268 V HN 1.445 nan 8.190 nan 0.000 0.462 269 S N -1.164 114.567 115.700 0.051 0.000 2.570 269 S HA 0.808 5.276 4.470 -0.002 0.000 0.270 269 S C -0.819 173.799 174.600 0.029 0.000 1.149 269 S CA -0.172 58.040 58.200 0.020 0.000 0.837 269 S CB 1.844 65.027 63.200 -0.029 0.000 1.124 269 S HN 1.008 nan 8.310 nan 0.000 0.465 270 A N 1.365 124.203 122.820 0.029 0.000 2.343 270 A HA 0.792 5.110 4.320 -0.002 0.000 0.308 270 A C -1.534 176.062 177.584 0.021 0.000 1.092 270 A CA -0.634 51.431 52.037 0.046 0.000 0.751 270 A CB 0.903 19.938 19.000 0.058 0.000 1.203 270 A HN 0.788 nan 8.150 nan 0.000 0.452 271 D N 0.744 121.150 120.400 0.010 0.000 2.342 271 D HA 0.701 5.339 4.640 -0.002 0.000 0.243 271 D C 0.549 176.833 176.300 -0.026 0.000 1.019 271 D CA 0.186 54.140 54.000 -0.078 0.000 0.864 271 D CB 0.943 41.676 40.800 -0.113 0.000 1.315 271 D HN 0.592 nan 8.370 nan 0.000 0.468 272 H N 0.934 119.948 119.070 -0.092 0.000 4.686 272 H HA -0.210 4.345 4.556 -0.002 0.000 0.061 272 H C 0.571 175.891 175.328 -0.014 0.000 0.624 272 H CA 0.908 56.916 56.048 -0.066 0.000 0.900 272 H CB -0.973 28.772 29.762 -0.029 0.000 0.412 272 H HN 0.471 nan 8.280 nan 0.000 0.815 273 L N 0.656 121.986 121.223 0.178 0.000 3.717 273 L HA -0.242 4.096 4.340 -0.002 0.000 0.414 273 L C 1.571 178.490 176.870 0.082 0.000 1.228 273 L CA 0.503 55.407 54.840 0.105 0.000 0.918 273 L CB -1.680 40.424 42.059 0.075 0.000 1.865 273 L HN 0.220 nan 8.230 nan 0.000 0.922 274 V N -0.504 119.456 119.914 0.077 0.000 2.358 274 V HA -0.127 3.991 4.120 -0.002 0.000 0.246 274 V C 2.109 178.224 176.094 0.035 0.000 1.047 274 V CA 2.428 64.755 62.300 0.045 0.000 1.035 274 V CB -0.199 31.627 31.823 0.005 0.000 0.658 274 V HN 0.678 nan 8.190 nan 0.000 0.452 275 G N -0.423 108.396 108.800 0.032 0.000 3.523 275 G HA2 0.125 4.084 3.960 -0.002 0.000 0.270 275 G HA3 0.125 4.084 3.960 -0.002 0.000 0.270 275 G C 0.428 175.348 174.900 0.034 0.000 1.134 275 G CA -0.042 45.074 45.100 0.027 0.000 0.825 275 G HN 0.398 nan 8.290 nan 0.000 0.534 276 T N 1.669 116.249 114.554 0.043 0.000 2.916 276 T HA 0.344 4.692 4.350 -0.002 0.000 0.303 276 T C 1.075 175.796 174.700 0.035 0.000 1.025 276 T CA 0.129 62.255 62.100 0.043 0.000 1.142 276 T CB 1.197 70.094 68.868 0.049 0.000 0.947 276 T HN 0.415 nan 8.240 nan 0.000 0.544 277 S N 2.193 117.912 115.700 0.032 0.000 2.655 277 S HA 0.206 4.674 4.470 -0.002 0.000 0.265 277 S C 0.797 175.413 174.600 0.026 0.000 1.240 277 S CA -0.794 57.422 58.200 0.027 0.000 0.986 277 S CB 0.716 63.931 63.200 0.024 0.000 0.985 277 S HN 0.578 nan 8.310 nan 0.000 0.562 278 D N 0.840 121.253 120.400 0.023 0.000 2.144 278 D HA -0.062 4.577 4.640 -0.002 0.000 0.199 278 D C 1.715 178.028 176.300 0.021 0.000 0.984 278 D CA 1.333 55.345 54.000 0.021 0.000 0.834 278 D CB -0.363 40.448 40.800 0.018 0.000 0.955 278 D HN 0.662 nan 8.370 nan 0.000 0.465 279 E N 0.264 120.476 120.200 0.021 0.000 2.110 279 E HA -0.060 4.288 4.350 -0.002 0.000 0.193 279 E C 2.171 178.786 176.600 0.024 0.000 0.988 279 E CA 1.113 57.525 56.400 0.021 0.000 0.804 279 E CB -0.697 29.015 29.700 0.020 0.000 0.745 279 E HN 0.326 nan 8.360 nan 0.000 0.458 280 G N 0.568 109.384 108.800 0.028 0.000 2.402 280 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.216 280 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.216 280 G C 1.646 176.564 174.900 0.031 0.000 1.162 280 G CA 0.596 45.716 45.100 0.033 0.000 0.777 280 G HN 0.188 nan 8.290 nan 0.000 0.539 281 I N 0.724 121.311 120.570 0.029 0.000 2.179 281 I HA -0.174 3.995 4.170 -0.002 0.000 0.242 281 I C 2.718 178.848 176.117 0.021 0.000 1.088 281 I CA 1.663 62.978 61.300 0.026 0.000 1.357 281 I CB -0.118 37.897 38.000 0.024 0.000 1.051 281 I HN 0.168 nan 8.210 nan 0.000 0.409 282 K N 1.772 122.184 120.400 0.020 0.000 2.057 282 K HA -0.236 4.082 4.320 -0.002 0.000 0.207 282 K C 1.986 178.596 176.600 0.017 0.000 1.049 282 K CA 1.742 58.039 56.287 0.016 0.000 0.931 282 K CB -0.256 32.253 32.500 0.015 0.000 0.714 282 K HN -0.087 nan 8.250 nan 0.000 0.440 283 K N 0.449 120.861 120.400 0.021 0.000 2.097 283 K HA 0.040 4.358 4.320 -0.002 0.000 0.206 283 K C 1.934 178.548 176.600 0.024 0.000 1.049 283 K CA 1.400 57.701 56.287 0.023 0.000 0.933 283 K CB -0.300 32.216 32.500 0.027 0.000 0.717 283 K HN 0.260 nan 8.250 nan 0.000 0.442 284 L N -0.411 120.828 121.223 0.026 0.000 1.994 284 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 284 L C 2.420 179.301 176.870 0.018 0.000 1.071 284 L CA 1.389 56.245 54.840 0.026 0.000 0.745 284 L CB -0.696 41.380 42.059 0.028 0.000 0.892 284 L HN 0.222 nan 8.230 nan 0.000 0.431 285 A N -0.312 122.517 122.820 0.014 0.000 1.908 285 A HA -0.277 4.042 4.320 -0.002 0.000 0.218 285 A C 2.255 179.842 177.584 0.004 0.000 1.181 285 A CA 1.971 54.011 52.037 0.006 0.000 0.627 285 A CB -0.591 18.412 19.000 0.005 0.000 0.818 285 A HN 0.475 nan 8.150 nan 0.000 0.445 286 E N -0.439 119.766 120.200 0.008 0.000 2.085 286 E HA -0.145 4.204 4.350 -0.002 0.000 0.194 286 E C 1.945 178.551 176.600 0.009 0.000 0.994 286 E CA 1.087 57.492 56.400 0.008 0.000 0.801 286 E CB -0.194 29.513 29.700 0.011 0.000 0.743 286 E HN 0.567 nan 8.360 nan 0.000 0.453 287 A N -0.428 122.401 122.820 0.014 0.000 2.178 287 A HA 0.231 4.550 4.320 -0.002 0.000 0.211 287 A C 1.694 179.288 177.584 0.016 0.000 1.157 287 A CA 0.969 53.017 52.037 0.018 0.000 0.780 287 A CB -0.115 18.901 19.000 0.026 0.000 0.828 287 A HN 0.449 nan 8.150 nan 0.000 0.476 288 G N -0.997 107.808 108.800 0.009 0.000 2.143 288 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.248 288 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.248 288 G C 0.325 175.234 174.900 0.016 0.000 0.991 288 G CA 0.469 45.570 45.100 0.001 0.000 0.689 288 G HN 0.576 nan 8.290 nan 0.000 0.522 289 T N 1.232 115.802 114.554 0.026 0.000 2.814 289 T HA 0.465 4.814 4.350 -0.002 0.000 0.297 289 T C 1.129 175.847 174.700 0.030 0.000 0.956 289 T CA 0.007 62.130 62.100 0.038 0.000 1.123 289 T CB 0.877 69.771 68.868 0.043 0.000 0.902 289 T HN 0.318 nan 8.240 nan 0.000 0.528 290 I N 2.782 123.373 120.570 0.035 0.000 2.496 290 I HA 0.292 4.460 4.170 -0.002 0.000 0.285 290 I C 0.823 176.952 176.117 0.021 0.000 1.080 290 I CA -0.514 60.803 61.300 0.027 0.000 1.404 290 I CB 0.661 38.685 38.000 0.039 0.000 1.403 290 I HN 0.593 nan 8.210 nan 0.000 0.539 291 A N 7.412 130.243 122.820 0.017 0.000 2.391 291 A HA 0.471 4.789 4.320 -0.002 0.000 0.316 291 A C -0.244 177.340 177.584 0.001 0.000 1.381 291 A CA -0.416 51.629 52.037 0.014 0.000 0.998 291 A CB 0.013 19.024 19.000 0.019 0.000 1.147 291 A HN 0.496 nan 8.150 nan 0.000 0.545 292 V N 5.364 125.268 119.914 -0.016 0.000 2.353 292 V HA 0.174 4.293 4.120 -0.002 0.000 0.264 292 V C 0.215 176.254 176.094 -0.091 0.000 1.049 292 V CA -0.027 62.246 62.300 -0.045 0.000 0.896 292 V CB 0.267 32.065 31.823 -0.041 0.000 1.025 292 V HN 0.715 nan 8.190 nan 0.000 0.475 293 L N 6.162 127.345 121.223 -0.066 0.000 2.350 293 L HA 0.510 4.849 4.340 -0.002 0.000 0.275 293 L C -0.158 176.646 176.870 -0.110 0.000 1.099 293 L CA -0.427 54.377 54.840 -0.060 0.000 0.808 293 L CB 1.039 43.100 42.059 0.003 0.000 1.149 293 L HN 0.494 nan 8.230 nan 0.000 0.442 294 L N 4.738 125.885 121.223 -0.126 0.000 2.581 294 L HA 0.265 4.604 4.340 -0.002 0.000 0.241 294 L C -1.504 175.374 176.870 0.014 0.000 1.265 294 L CA -1.213 53.539 54.840 -0.147 0.000 0.954 294 L CB 0.763 42.587 42.059 -0.391 0.000 1.269 294 L HN 0.424 nan 8.230 nan 0.000 0.475 295 P HA -0.140 nan 4.420 nan 0.000 0.222 295 P C 1.474 178.930 177.300 0.261 0.000 1.147 295 P CA 1.185 64.444 63.100 0.265 0.000 0.790 295 P CB 0.455 32.298 31.700 0.239 0.000 0.780 296 G N 0.210 109.098 108.800 0.148 0.000 2.404 296 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.215 296 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.215 296 G C 1.533 176.573 174.900 0.234 0.000 1.174 296 G CA 1.347 46.562 45.100 0.192 0.000 0.780 296 G HN 0.194 nan 8.290 nan 0.000 0.537 297 T N 0.967 115.590 114.554 0.115 0.000 2.746 297 T HA -0.109 4.239 4.350 -0.002 0.000 0.267 297 T C 2.627 177.351 174.700 0.040 0.000 1.039 297 T CA 1.751 63.902 62.100 0.085 0.000 1.142 297 T CB -0.483 68.434 68.868 0.082 0.000 0.866 297 T HN 0.280 nan 8.240 nan 0.000 0.444 298 T N 1.967 116.509 114.554 -0.021 0.000 2.674 298 T HA -0.070 4.279 4.350 -0.002 0.000 0.265 298 T C 1.565 176.140 174.700 -0.209 0.000 1.039 298 T CA 1.295 63.252 62.100 -0.239 0.000 1.150 298 T CB -0.558 67.960 68.868 -0.584 0.000 0.864 298 T HN 0.433 nan 8.240 nan 0.000 0.427 299 F N 0.830 120.692 119.950 -0.147 0.000 2.095 299 F HA -0.159 4.366 4.527 -0.002 0.000 0.298 299 F C 2.145 177.947 175.800 0.004 0.000 1.104 299 F CA 1.058 59.044 58.000 -0.024 0.000 1.232 299 F CB -0.611 38.459 39.000 0.117 0.000 0.987 299 F HN 0.161 nan 8.300 nan 0.000 0.475 300 Y N 0.735 120.907 120.300 -0.212 0.000 2.293 300 Y HA -0.073 4.476 4.550 -0.002 0.000 0.291 300 Y C 1.884 177.619 175.900 -0.275 0.000 1.137 300 Y CA 1.477 59.392 58.100 -0.308 0.000 1.202 300 Y CB -0.353 38.080 38.460 -0.045 0.000 0.990 300 Y HN 0.113 nan 8.280 nan 0.000 0.537 301 L N -0.730 120.393 121.223 -0.168 0.000 2.551 301 L HA 0.053 4.392 4.340 -0.002 0.000 0.228 301 L C 1.678 178.395 176.870 -0.255 0.000 1.153 301 L CA 0.878 55.606 54.840 -0.187 0.000 0.851 301 L CB -0.771 41.203 42.059 -0.142 0.000 0.959 301 L HN 0.477 nan 8.230 nan 0.000 0.451 302 G N -0.120 108.473 108.800 -0.345 0.000 2.147 302 G HA2 -0.221 3.737 3.960 -0.002 0.000 0.244 302 G HA3 -0.221 3.737 3.960 -0.002 0.000 0.244 302 G C 0.198 174.969 174.900 -0.214 0.000 1.005 302 G CA -0.075 44.840 45.100 -0.309 0.000 0.713 302 G HN 0.155 nan 8.290 nan 0.000 0.515 303 K N 0.160 120.425 120.400 -0.225 0.000 2.090 303 K HA 0.704 5.022 4.320 -0.002 0.000 0.249 303 K C 1.426 177.912 176.600 -0.191 0.000 0.995 303 K CA -0.016 56.153 56.287 -0.197 0.000 0.914 303 K CB 1.403 33.768 32.500 -0.225 0.000 1.057 303 K HN 0.443 nan 8.250 nan 0.000 0.462 304 S N -1.704 113.929 115.700 -0.111 0.000 2.559 304 S HA 0.072 4.541 4.470 -0.002 0.000 0.226 304 S C 0.317 174.965 174.600 0.081 0.000 1.030 304 S CA -0.278 57.934 58.200 0.018 0.000 0.956 304 S CB 0.221 63.450 63.200 0.049 0.000 0.900 304 S HN 0.419 nan 8.310 nan 0.000 0.510 305 T N 3.250 117.780 114.554 -0.041 0.000 2.738 305 T HA 0.515 4.863 4.350 -0.002 0.000 0.298 305 T C -1.127 173.538 174.700 -0.059 0.000 0.962 305 T CA -0.177 61.938 62.100 0.026 0.000 0.972 305 T CB 0.043 68.912 68.868 0.001 0.000 0.928 305 T HN 0.223 nan 8.240 nan 0.000 0.474 306 Y N 1.382 121.700 120.300 0.029 0.000 2.458 306 Y HA 0.590 5.139 4.550 -0.002 0.000 0.322 306 Y C 0.909 176.830 175.900 0.035 0.000 1.259 306 Y CA -1.284 56.838 58.100 0.037 0.000 1.302 306 Y CB 0.576 39.071 38.460 0.058 0.000 1.314 306 Y HN 0.702 nan 8.280 nan 0.000 0.509 307 A N 1.238 124.172 122.820 0.191 0.000 2.507 307 A HA 0.180 4.498 4.320 -0.002 0.000 0.235 307 A C 0.217 177.870 177.584 0.115 0.000 1.070 307 A CA -0.465 51.644 52.037 0.119 0.000 0.768 307 A CB 0.001 19.060 19.000 0.099 0.000 1.011 307 A HN 0.823 nan 8.150 nan 0.000 0.502 308 R N 2.306 122.853 120.500 0.079 0.000 3.710 308 R HA 0.224 4.562 4.340 -0.002 0.000 0.201 308 R C 1.290 177.619 176.300 0.049 0.000 1.641 308 R CA 0.369 56.507 56.100 0.063 0.000 1.390 308 R CB -0.146 30.184 30.300 0.049 0.000 1.341 308 R HN 0.793 nan 8.270 nan 0.000 0.728 309 A N 1.630 124.480 122.820 0.050 0.000 1.908 309 A HA -0.251 4.068 4.320 -0.002 0.000 0.218 309 A C 2.197 179.796 177.584 0.026 0.000 1.181 309 A CA 1.376 53.434 52.037 0.035 0.000 0.627 309 A CB -0.183 18.835 19.000 0.030 0.000 0.818 309 A HN 0.378 nan 8.150 nan 0.000 0.445 310 R N 0.241 120.755 120.500 0.022 0.000 2.073 310 R HA -0.041 4.298 4.340 -0.002 0.000 0.234 310 R C 2.174 178.485 176.300 0.018 0.000 1.134 310 R CA 2.038 58.149 56.100 0.017 0.000 0.952 310 R CB -1.096 29.212 30.300 0.013 0.000 0.850 310 R HN 0.402 nan 8.270 nan 0.000 0.433 311 A N 0.234 123.067 122.820 0.022 0.000 1.908 311 A HA -0.178 4.140 4.320 -0.002 0.000 0.218 311 A C 2.319 179.915 177.584 0.020 0.000 1.181 311 A CA 1.908 53.957 52.037 0.021 0.000 0.627 311 A CB -0.511 18.504 19.000 0.024 0.000 0.818 311 A HN 0.423 nan 8.150 nan 0.000 0.445 312 M N -0.786 118.827 119.600 0.022 0.000 2.086 312 M HA -0.108 4.370 4.480 -0.002 0.000 0.261 312 M C 2.105 178.414 176.300 0.015 0.000 1.067 312 M CA 1.644 56.957 55.300 0.020 0.000 1.116 312 M CB -0.498 32.116 32.600 0.024 0.000 1.348 312 M HN 0.398 nan 8.290 nan 0.000 0.407 313 I N 0.009 120.588 120.570 0.015 0.000 2.315 313 I HA -0.279 3.890 4.170 -0.002 0.000 0.248 313 I C 1.679 177.802 176.117 0.009 0.000 1.117 313 I CA 1.018 62.325 61.300 0.012 0.000 1.404 313 I CB -0.602 37.407 38.000 0.016 0.000 1.071 313 I HN 0.246 nan 8.210 nan 0.000 0.419 314 D N 0.574 120.981 120.400 0.011 0.000 2.178 314 D HA -0.201 4.438 4.640 -0.002 0.000 0.201 314 D C 1.905 178.210 176.300 0.007 0.000 0.980 314 D CA 1.125 55.131 54.000 0.009 0.000 0.842 314 D CB -0.134 40.672 40.800 0.011 0.000 0.948 314 D HN 0.206 nan 8.370 nan 0.000 0.472 315 E N -0.664 119.541 120.200 0.008 0.000 2.479 315 E HA 0.191 4.540 4.350 -0.002 0.000 0.193 315 E C 0.990 177.592 176.600 0.004 0.000 1.049 315 E CA 0.415 56.820 56.400 0.007 0.000 0.870 315 E CB -0.040 29.666 29.700 0.011 0.000 0.944 315 E HN 0.209 nan 8.360 nan 0.000 0.492 316 G N -0.272 108.529 108.800 0.001 0.000 2.131 316 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.223 316 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.223 316 G C 0.126 175.021 174.900 -0.008 0.000 0.990 316 G CA 0.239 45.335 45.100 -0.006 0.000 0.671 316 G HN 0.173 nan 8.290 nan 0.000 0.521 317 V N 0.386 120.299 119.914 -0.001 0.000 2.732 317 V HA 0.374 4.492 4.120 -0.002 0.000 0.297 317 V C 1.227 177.318 176.094 -0.005 0.000 1.060 317 V CA -0.361 61.939 62.300 0.000 0.000 1.038 317 V CB 1.537 33.366 31.823 0.010 0.000 1.003 317 V HN 0.416 nan 8.190 nan 0.000 0.481 318 C N 5.107 124.401 119.300 -0.009 0.000 2.281 318 C HA 0.470 4.929 4.460 -0.002 0.000 0.336 318 C C 0.394 175.388 174.990 0.006 0.000 1.217 318 C CA -0.736 58.274 59.018 -0.013 0.000 1.730 318 C CB -0.458 27.264 27.740 -0.029 0.000 2.338 318 C HN 0.624 nan 8.230 nan 0.000 0.521 319 V N 4.062 123.984 119.914 0.014 0.000 2.539 319 V HA 0.662 4.781 4.120 -0.002 0.000 0.292 319 V C 0.298 176.410 176.094 0.029 0.000 1.045 319 V CA 0.202 62.514 62.300 0.020 0.000 0.945 319 V CB 1.894 33.729 31.823 0.021 0.000 0.993 319 V HN 0.921 nan 8.190 nan 0.000 0.464 320 S N 3.884 119.596 115.700 0.020 0.000 2.704 320 S HA 0.894 5.362 4.470 -0.002 0.000 0.296 320 S C -1.270 173.327 174.600 -0.005 0.000 1.138 320 S CA -0.601 57.611 58.200 0.021 0.000 0.875 320 S CB 1.502 64.718 63.200 0.027 0.000 1.151 320 S HN 0.515 nan 8.310 nan 0.000 0.500 321 L N 0.995 122.210 121.223 -0.013 0.000 2.376 321 L HA 0.969 5.308 4.340 -0.002 0.000 0.258 321 L C -0.539 176.307 176.870 -0.039 0.000 1.013 321 L CA -0.817 54.000 54.840 -0.037 0.000 0.822 321 L CB 2.105 44.138 42.059 -0.043 0.000 1.388 321 L HN 0.855 nan 8.230 nan 0.000 0.413 322 A N -0.594 122.188 122.820 -0.064 0.000 2.586 322 A HA 0.561 4.879 4.320 -0.002 0.000 0.290 322 A C 0.177 177.727 177.584 -0.056 0.000 1.086 322 A CA 0.220 52.229 52.037 -0.048 0.000 0.665 322 A CB 1.256 20.232 19.000 -0.039 0.000 1.279 322 A HN 0.798 nan 8.150 nan 0.000 0.423 323 T N -2.315 112.234 114.554 -0.008 0.000 2.942 323 T HA 0.113 4.461 4.350 -0.002 0.000 0.265 323 T C 0.645 175.359 174.700 0.024 0.000 1.062 323 T CA 1.574 63.684 62.100 0.016 0.000 1.139 323 T CB -0.292 68.610 68.868 0.058 0.000 0.883 323 T HN 1.495 nan 8.240 nan 0.000 0.468 324 D N -0.045 120.370 120.400 0.025 0.000 2.870 324 D HA -0.204 4.434 4.640 -0.002 0.000 0.228 324 D C -0.520 175.890 176.300 0.182 0.000 1.147 324 D CA 0.123 54.150 54.000 0.046 0.000 0.757 324 D CB -2.337 38.349 40.800 -0.190 0.000 1.091 324 D HN 0.513 nan 8.370 nan 0.000 0.429 325 F N 1.664 121.658 119.950 0.074 0.000 2.514 325 F HA 0.215 4.741 4.527 -0.002 0.000 0.399 325 F C 0.558 176.410 175.800 0.088 0.000 1.011 325 F CA 0.677 58.703 58.000 0.045 0.000 1.109 325 F CB -0.317 38.722 39.000 0.065 0.000 0.980 325 F HN 0.331 nan 8.300 nan 0.000 0.538 326 N N 5.904 124.230 118.700 -0.623 0.000 2.636 326 N HA 0.383 5.122 4.740 -0.002 0.000 0.261 326 N C -2.846 172.146 175.510 -0.862 0.000 1.195 326 N CA -1.456 51.145 53.050 -0.748 0.000 0.902 326 N CB 1.675 39.922 38.487 -0.399 0.000 1.627 326 N HN 0.097 nan 8.380 nan 0.000 0.491 327 P HA -0.019 nan 4.420 nan 0.000 0.222 327 P C 0.893 177.937 177.300 -0.428 0.000 1.147 327 P CA 1.436 64.028 63.100 -0.845 0.000 0.790 327 P CB 0.039 31.070 31.700 -1.114 0.000 0.780 328 G N 0.458 109.056 108.800 -0.337 0.000 2.437 328 G HA2 -0.095 3.863 3.960 -0.002 0.000 0.212 328 G HA3 -0.095 3.863 3.960 -0.002 0.000 0.212 328 G C 1.464 176.387 174.900 0.039 0.000 1.174 328 G CA 0.977 46.017 45.100 -0.100 0.000 0.811 328 G HN 0.459 nan 8.290 nan 0.000 0.537 329 S N -2.247 113.420 115.700 -0.055 0.000 2.666 329 S HA 0.430 4.899 4.470 -0.002 0.000 0.239 329 S C 0.500 175.019 174.600 -0.136 0.000 1.031 329 S CA 0.553 58.767 58.200 0.024 0.000 1.015 329 S CB 0.724 63.871 63.200 -0.089 0.000 0.981 329 S HN 0.208 nan 8.310 nan 0.000 0.547 330 S N 3.090 118.571 115.700 -0.365 0.000 2.787 330 S HA 0.340 4.809 4.470 -0.002 0.000 0.140 330 S C -3.172 171.252 174.600 -0.293 0.000 1.240 330 S CA -0.660 57.328 58.200 -0.354 0.000 1.163 330 S CB 1.039 64.183 63.200 -0.094 0.000 1.652 330 S HN 0.216 nan 8.310 nan 0.000 0.443 331 P HA 0.244 nan 4.420 nan 0.000 0.231 331 P C -0.449 176.941 177.300 0.151 0.000 1.811 331 P CA 0.138 63.176 63.100 -0.104 0.000 1.051 331 P CB -0.009 31.569 31.700 -0.203 0.000 1.951 332 T N 0.608 115.328 114.554 0.277 0.000 2.993 332 T HA 0.284 4.633 4.350 -0.002 0.000 0.312 332 T C 0.420 175.050 174.700 -0.117 0.000 1.115 332 T CA -0.323 61.811 62.100 0.057 0.000 1.027 332 T CB 1.486 70.352 68.868 -0.003 0.000 1.116 332 T HN -0.076 nan 8.240 nan 0.000 0.464 333 E N 2.231 122.200 120.200 -0.385 0.000 2.452 333 E HA 0.179 4.528 4.350 -0.002 0.000 0.197 333 E C 0.633 176.971 176.600 -0.436 0.000 1.022 333 E CA -0.014 56.090 56.400 -0.494 0.000 0.890 333 E CB 0.196 29.588 29.700 -0.513 0.000 0.918 333 E HN 0.604 nan 8.360 nan 0.000 0.496 334 N N 1.481 119.838 118.700 -0.571 0.000 2.498 334 N HA -0.019 4.720 4.740 -0.002 0.000 0.277 334 N C 0.710 176.049 175.510 -0.285 0.000 1.208 334 N CA -0.207 52.401 53.050 -0.737 0.000 1.029 334 N CB 0.179 38.217 38.487 -0.749 0.000 1.403 334 N HN 0.051 nan 8.380 nan 0.000 0.500 335 I N 3.224 123.705 120.570 -0.149 0.000 2.567 335 I HA -0.235 3.933 4.170 -0.002 0.000 0.257 335 I C 1.899 178.000 176.117 -0.027 0.000 1.184 335 I CA 1.486 62.759 61.300 -0.046 0.000 1.451 335 I CB 0.021 38.033 38.000 0.019 0.000 1.089 335 I HN 0.625 nan 8.210 nan 0.000 0.441 336 Q N -0.588 119.232 119.800 0.033 0.000 2.119 336 Q HA -0.180 4.159 4.340 -0.002 0.000 0.201 336 Q C 2.137 178.139 176.000 0.004 0.000 0.972 336 Q CA 1.528 57.370 55.803 0.064 0.000 0.847 336 Q CB -0.310 28.579 28.738 0.252 0.000 0.903 336 Q HN 0.481 nan 8.270 nan 0.000 0.433 337 L N 0.619 121.828 121.223 -0.024 0.000 2.141 337 L HA -0.150 4.189 4.340 -0.002 0.000 0.209 337 L C 1.850 178.678 176.870 -0.070 0.000 1.094 337 L CA 1.383 56.202 54.840 -0.035 0.000 0.763 337 L CB -0.297 41.724 42.059 -0.063 0.000 0.908 337 L HN 0.185 nan 8.230 nan 0.000 0.437 338 I N -0.662 119.864 120.570 -0.073 0.000 2.226 338 I HA -0.299 3.869 4.170 -0.002 0.000 0.245 338 I C 2.499 178.563 176.117 -0.088 0.000 1.100 338 I CA 1.566 62.826 61.300 -0.067 0.000 1.374 338 I CB -1.045 36.921 38.000 -0.057 0.000 1.057 338 I HN 0.362 nan 8.210 nan 0.000 0.413 339 M N 0.018 119.548 119.600 -0.116 0.000 2.117 339 M HA -0.187 4.292 4.480 -0.002 0.000 0.262 339 M C 2.463 178.679 176.300 -0.140 0.000 1.065 339 M CA 1.683 56.879 55.300 -0.173 0.000 1.114 339 M CB -0.445 31.987 32.600 -0.279 0.000 1.361 339 M HN 0.096 nan 8.290 nan 0.000 0.408 340 S N 0.811 116.449 115.700 -0.103 0.000 2.356 340 S HA -0.074 4.395 4.470 -0.002 0.000 0.223 340 S C 1.829 176.345 174.600 -0.140 0.000 1.032 340 S CA 1.208 59.348 58.200 -0.101 0.000 1.005 340 S CB -0.436 62.737 63.200 -0.045 0.000 0.867 340 S HN 0.385 nan 8.310 nan 0.000 0.449 341 I N 1.776 122.272 120.570 -0.123 0.000 2.286 341 I HA -0.218 3.951 4.170 -0.002 0.000 0.248 341 I C 2.671 178.721 176.117 -0.112 0.000 1.115 341 I CA 1.024 62.264 61.300 -0.101 0.000 1.392 341 I CB -0.527 37.434 38.000 -0.065 0.000 1.065 341 I HN 0.259 nan 8.210 nan 0.000 0.418 342 A N 0.855 123.616 122.820 -0.098 0.000 1.940 342 A HA -0.169 4.150 4.320 -0.002 0.000 0.219 342 A C 2.543 180.057 177.584 -0.116 0.000 1.176 342 A CA 1.960 53.943 52.037 -0.090 0.000 0.631 342 A CB -0.703 18.248 19.000 -0.081 0.000 0.814 342 A HN 0.442 nan 8.150 nan 0.000 0.446 343 A N -0.236 122.506 122.820 -0.130 0.000 1.854 343 A HA 0.054 4.372 4.320 -0.002 0.000 0.214 343 A C 2.131 179.598 177.584 -0.194 0.000 1.192 343 A CA 1.404 53.364 52.037 -0.129 0.000 0.611 343 A CB -0.618 18.319 19.000 -0.106 0.000 0.832 343 A HN 0.454 nan 8.150 nan 0.000 0.442 344 L N -1.786 119.271 121.223 -0.278 0.000 2.156 344 L HA -0.082 4.257 4.340 -0.002 0.000 0.208 344 L C 2.261 178.688 176.870 -0.738 0.000 1.095 344 L CA 1.050 55.605 54.840 -0.475 0.000 0.770 344 L CB -0.423 41.309 42.059 -0.545 0.000 0.914 344 L HN 0.479 nan 8.230 nan 0.000 0.439 345 H N -1.674 117.177 119.070 -0.365 0.000 2.927 345 H HA 0.252 4.807 4.556 -0.002 0.000 0.255 345 H C 1.950 177.000 175.328 -0.463 0.000 0.974 345 H CA 0.244 55.946 56.048 -0.577 0.000 1.199 345 H CB 0.862 29.881 29.762 -1.238 0.000 1.447 345 H HN 0.220 nan 8.280 nan 0.000 0.467 346 L N 0.904 122.003 121.223 -0.207 0.000 2.567 346 L HA 0.034 4.373 4.340 -0.002 0.000 0.225 346 L C 0.285 177.118 176.870 -0.062 0.000 1.119 346 L CA 0.172 54.966 54.840 -0.076 0.000 0.871 346 L CB 0.195 42.239 42.059 -0.024 0.000 1.036 346 L HN -0.043 nan 8.230 nan 0.000 0.459 347 K N -0.010 120.327 120.400 -0.105 0.000 3.096 347 K HA -0.180 4.138 4.320 -0.002 0.000 0.266 347 K C -0.258 176.315 176.600 -0.046 0.000 1.043 347 K CA 1.109 57.347 56.287 -0.081 0.000 0.758 347 K CB -2.180 30.287 32.500 -0.056 0.000 1.260 347 K HN 0.375 nan 8.250 nan 0.000 0.481 348 M N 0.316 119.889 119.600 -0.046 0.000 2.409 348 M HA 0.166 4.644 4.480 -0.002 0.000 0.329 348 M C 1.220 177.515 176.300 -0.009 0.000 1.180 348 M CA -0.438 54.851 55.300 -0.018 0.000 1.053 348 M CB 1.440 34.030 32.600 -0.016 0.000 1.586 348 M HN 0.251 nan 8.290 nan 0.000 0.461 349 T N -0.860 113.707 114.554 0.022 0.000 2.849 349 T HA 0.466 4.814 4.350 -0.002 0.000 0.284 349 T C 1.092 175.838 174.700 0.077 0.000 1.004 349 T CA -0.369 61.760 62.100 0.048 0.000 1.021 349 T CB 1.181 70.091 68.868 0.070 0.000 1.013 349 T HN 0.708 nan 8.240 nan 0.000 0.527 350 A N 1.022 123.922 122.820 0.133 0.000 1.908 350 A HA -0.100 4.219 4.320 -0.002 0.000 0.218 350 A C 2.177 179.944 177.584 0.305 0.000 1.181 350 A CA 1.908 54.087 52.037 0.237 0.000 0.627 350 A CB -1.110 18.114 19.000 0.374 0.000 0.818 350 A HN 0.931 nan 8.150 nan 0.000 0.445 351 E N 0.261 120.603 120.200 0.237 0.000 2.038 351 E HA -0.184 4.165 4.350 -0.002 0.000 0.195 351 E C 1.941 178.607 176.600 0.111 0.000 1.000 351 E CA 1.720 58.177 56.400 0.095 0.000 0.803 351 E CB -0.347 29.396 29.700 0.072 0.000 0.750 351 E HN 0.781 nan 8.360 nan 0.000 0.448 352 E N 0.196 120.479 120.200 0.137 0.000 2.077 352 E HA -0.164 4.185 4.350 -0.002 0.000 0.193 352 E C 2.167 178.828 176.600 0.103 0.000 0.989 352 E CA 0.973 57.462 56.400 0.148 0.000 0.800 352 E CB -0.222 29.533 29.700 0.091 0.000 0.746 352 E HN 0.276 nan 8.360 nan 0.000 0.452 353 I N -0.212 120.377 120.570 0.032 0.000 2.226 353 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 353 I C 2.014 178.052 176.117 -0.132 0.000 1.100 353 I CA 1.246 62.498 61.300 -0.081 0.000 1.374 353 I CB -0.301 37.592 38.000 -0.178 0.000 1.057 353 I HN 0.216 nan 8.210 nan 0.000 0.413 354 W N 0.312 121.575 121.300 -0.061 0.000 2.363 354 W HA -0.169 4.491 4.660 -0.001 0.000 0.296 354 W C 2.764 179.237 176.519 -0.077 0.000 1.212 354 W CA 1.017 58.295 57.345 -0.111 0.000 1.260 354 W CB -0.401 28.915 29.460 -0.240 0.000 1.131 354 W HN 0.167 nan 8.180 nan 0.000 0.530 355 H N -0.714 118.477 119.070 0.201 0.000 2.423 355 H HA -0.007 4.547 4.556 -0.003 0.000 0.297 355 H C 2.152 177.540 175.328 0.100 0.000 1.075 355 H CA 1.566 57.696 56.048 0.136 0.000 1.342 355 H CB -0.872 28.943 29.762 0.089 0.000 1.395 355 H HN 0.176 nan 8.280 nan 0.000 0.530 356 A N 0.841 123.766 122.820 0.174 0.000 1.898 356 A HA -0.104 4.215 4.320 -0.002 0.000 0.216 356 A C 2.400 180.025 177.584 0.069 0.000 1.181 356 A CA 1.841 53.933 52.037 0.092 0.000 0.620 356 A CB -0.671 18.349 19.000 0.034 0.000 0.819 356 A HN 0.302 nan 8.150 nan 0.000 0.442 357 V N -2.393 117.548 119.914 0.044 0.000 3.633 357 V HA 0.134 4.252 4.120 -0.002 0.000 0.283 357 V C 1.220 177.385 176.094 0.119 0.000 1.305 357 V CA 1.485 63.809 62.300 0.041 0.000 1.153 357 V CB -1.151 30.643 31.823 -0.048 0.000 0.950 357 V HN 0.668 nan 8.190 nan 0.000 0.432 358 T N -2.875 111.781 114.554 0.169 0.000 3.426 358 T HA 0.184 4.532 4.350 -0.002 0.000 0.195 358 T C 1.524 176.335 174.700 0.185 0.000 0.963 358 T CA 0.970 63.187 62.100 0.195 0.000 1.154 358 T CB 0.066 69.084 68.868 0.250 0.000 1.377 358 T HN 0.053 nan 8.240 nan 0.000 0.342 359 V N 3.551 123.603 119.914 0.231 0.000 2.261 359 V HA -0.159 3.959 4.120 -0.002 0.000 0.246 359 V C 2.713 178.982 176.094 0.291 0.000 1.047 359 V CA 2.337 64.795 62.300 0.263 0.000 1.015 359 V CB -1.133 30.853 31.823 0.272 0.000 0.642 359 V HN 0.492 nan 8.190 nan 0.000 0.446 360 N N 0.523 119.352 118.700 0.215 0.000 2.188 360 N HA -0.079 4.659 4.740 -0.002 0.000 0.184 360 N C 1.833 177.435 175.510 0.153 0.000 1.018 360 N CA 1.579 54.734 53.050 0.176 0.000 0.858 360 N CB -0.613 37.936 38.487 0.104 0.000 0.989 360 N HN 0.499 nan 8.380 nan 0.000 0.426 361 A N 0.890 123.782 122.820 0.119 0.000 1.902 361 A HA 0.025 4.343 4.320 -0.002 0.000 0.217 361 A C 2.346 179.970 177.584 0.066 0.000 1.181 361 A CA 1.889 53.971 52.037 0.076 0.000 0.623 361 A CB -0.870 18.170 19.000 0.067 0.000 0.818 361 A HN 0.306 nan 8.150 nan 0.000 0.443 362 A N -1.402 121.465 122.820 0.079 0.000 1.877 362 A HA -0.111 4.208 4.320 -0.002 0.000 0.216 362 A C 2.101 179.665 177.584 -0.033 0.000 1.186 362 A CA 1.595 53.636 52.037 0.005 0.000 0.620 362 A CB -0.868 18.113 19.000 -0.031 0.000 0.822 362 A HN 0.587 nan 8.150 nan 0.000 0.443 363 Y N -0.173 120.150 120.300 0.038 0.000 2.293 363 Y HA -0.045 4.504 4.550 -0.003 0.000 0.291 363 Y C 2.770 178.685 175.900 0.025 0.000 1.137 363 Y CA 0.856 58.979 58.100 0.039 0.000 1.202 363 Y CB -0.233 38.248 38.460 0.035 0.000 0.990 363 Y HN 0.340 nan 8.280 nan 0.000 0.537 364 A N 0.308 123.209 122.820 0.135 0.000 2.178 364 A HA -0.086 4.233 4.320 -0.002 0.000 0.218 364 A C 1.653 179.180 177.584 -0.096 0.000 1.157 364 A CA 1.584 53.640 52.037 0.031 0.000 0.689 364 A CB -1.104 17.901 19.000 0.009 0.000 0.787 364 A HN 0.636 nan 8.150 nan 0.000 0.465 365 I N -6.457 114.061 120.570 -0.086 0.000 3.966 365 I HA 0.540 4.709 4.170 -0.002 0.000 0.324 365 I C 0.880 177.032 176.117 0.060 0.000 1.517 365 I CA 0.265 61.435 61.300 -0.216 0.000 1.117 365 I CB 0.044 37.937 38.000 -0.179 0.000 1.190 365 I HN 0.246 nan 8.210 nan 0.000 0.466 366 G N 2.384 111.274 108.800 0.151 0.000 2.148 366 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.254 366 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.254 366 G C 0.493 175.410 174.900 0.028 0.000 0.981 366 G CA 0.202 45.415 45.100 0.188 0.000 0.670 366 G HN 0.375 nan 8.290 nan 0.000 0.528 367 K N 0.356 120.723 120.400 -0.055 0.000 2.514 367 K HA 0.310 4.628 4.320 -0.002 0.000 0.207 367 K C 2.121 178.563 176.600 -0.263 0.000 1.035 367 K CA 0.442 56.666 56.287 -0.104 0.000 1.113 367 K CB 0.342 32.818 32.500 -0.040 0.000 0.846 367 K HN 0.341 nan 8.250 nan 0.000 0.491 368 G N 1.345 109.795 108.800 -0.583 0.000 2.450 368 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.220 368 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.220 368 G C 1.172 175.690 174.900 -0.636 0.000 1.130 368 G CA 0.571 44.907 45.100 -1.274 0.000 0.760 368 G HN 0.377 nan 8.290 nan 0.000 0.557 369 E N -0.433 119.562 120.200 -0.342 0.000 2.478 369 E HA 0.085 4.434 4.350 -0.002 0.000 0.194 369 E C 1.734 178.290 176.600 -0.073 0.000 1.045 369 E CA 0.271 56.594 56.400 -0.129 0.000 0.868 369 E CB 0.309 29.972 29.700 -0.062 0.000 0.885 369 E HN 0.457 nan 8.360 nan 0.000 0.505 370 E N -0.194 119.955 120.200 -0.085 0.000 2.421 370 E HA 0.211 4.560 4.350 -0.002 0.000 0.209 370 E C -0.021 176.570 176.600 -0.016 0.000 0.871 370 E CA 0.125 56.504 56.400 -0.034 0.000 1.064 370 E CB 1.179 30.867 29.700 -0.020 0.000 1.075 370 E HN 0.109 nan 8.360 nan 0.000 0.513 371 A N -1.008 121.795 122.820 -0.028 0.000 2.486 371 A HA 0.678 4.996 4.320 -0.002 0.000 0.289 371 A C 0.812 178.414 177.584 0.030 0.000 1.176 371 A CA -0.278 51.765 52.037 0.010 0.000 0.757 371 A CB 0.682 19.694 19.000 0.020 0.000 1.337 371 A HN 0.292 nan 8.150 nan 0.000 0.423 372 G N -1.187 107.656 108.800 0.071 0.000 2.184 372 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.264 372 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.264 372 G C 0.034 175.008 174.900 0.124 0.000 0.975 372 G CA 0.909 46.077 45.100 0.114 0.000 0.642 372 G HN 0.953 nan 8.290 nan 0.000 0.536 373 Q N -0.957 118.899 119.800 0.093 0.000 2.315 373 Q HA 0.627 4.966 4.340 -0.002 0.000 0.273 373 Q C -0.607 175.433 176.000 0.067 0.000 1.053 373 Q CA -0.806 55.053 55.803 0.092 0.000 0.817 373 Q CB 2.121 30.916 28.738 0.095 0.000 1.326 373 Q HN 0.219 nan 8.270 nan 0.000 0.423 374 L N 3.807 125.068 121.223 0.063 0.000 2.314 374 L HA 0.469 4.808 4.340 -0.002 0.000 0.275 374 L C -0.431 176.466 176.870 0.044 0.000 1.068 374 L CA -0.215 54.650 54.840 0.041 0.000 0.894 374 L CB -0.080 41.999 42.059 0.033 0.000 1.275 374 L HN 0.532 nan 8.230 nan 0.000 0.432 375 K N 1.526 121.950 120.400 0.039 0.000 2.533 375 K HA 0.784 5.103 4.320 -0.002 0.000 0.272 375 K C -0.707 175.915 176.600 0.036 0.000 0.985 375 K CA -0.993 55.322 56.287 0.046 0.000 0.876 375 K CB 1.685 34.219 32.500 0.057 0.000 1.452 375 K HN 0.169 nan 8.250 nan 0.000 0.439 376 A N 0.404 123.253 122.820 0.048 0.000 2.584 376 A HA 0.350 4.668 4.320 -0.002 0.000 0.239 376 A C 1.331 178.938 177.584 0.038 0.000 1.043 376 A CA 1.447 53.513 52.037 0.047 0.000 0.756 376 A CB -1.412 17.630 19.000 0.069 0.000 0.963 376 A HN 1.491 nan 8.150 nan 0.000 0.511 377 G N 2.095 110.913 108.800 0.031 0.000 2.299 377 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.237 377 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.237 377 G C 0.580 175.490 174.900 0.016 0.000 1.027 377 G CA 0.276 45.392 45.100 0.026 0.000 0.619 377 G HN 0.863 nan 8.290 nan 0.000 0.513 378 R N 1.304 121.812 120.500 0.015 0.000 2.694 378 R HA 0.480 4.819 4.340 -0.002 0.000 0.268 378 R C 0.846 177.147 176.300 0.001 0.000 1.061 378 R CA 0.266 56.372 56.100 0.011 0.000 1.133 378 R CB 0.596 30.907 30.300 0.017 0.000 1.020 378 R HN 0.387 nan 8.270 nan 0.000 0.475 379 S N 0.727 116.428 115.700 0.001 0.000 2.549 379 S HA 0.120 4.588 4.470 -0.002 0.000 0.286 379 S C 0.267 174.861 174.600 -0.010 0.000 1.314 379 S CA -0.306 57.891 58.200 -0.006 0.000 1.062 379 S CB 0.372 63.572 63.200 -0.000 0.000 0.865 379 S HN 0.570 nan 8.310 nan 0.000 0.498 380 A N 4.798 127.604 122.820 -0.023 0.000 3.030 380 A HA 0.248 4.567 4.320 -0.002 0.000 0.273 380 A C -0.532 177.038 177.584 -0.024 0.000 1.841 380 A CA -0.382 51.636 52.037 -0.032 0.000 1.479 380 A CB -0.553 18.417 19.000 -0.050 0.000 1.048 380 A HN 0.756 nan 8.150 nan 0.000 0.612 381 D N 1.854 122.250 120.400 -0.007 0.000 2.414 381 D HA 0.568 5.206 4.640 -0.002 0.000 0.232 381 D C -0.282 176.026 176.300 0.013 0.000 1.070 381 D CA 0.047 54.048 54.000 0.001 0.000 0.839 381 D CB 1.432 42.243 40.800 0.017 0.000 1.079 381 D HN 0.410 nan 8.370 nan 0.000 0.521 382 L N -0.702 120.518 121.223 -0.005 0.000 2.630 382 L HA 0.816 5.155 4.340 -0.002 0.000 0.258 382 L C -1.262 175.578 176.870 -0.050 0.000 1.072 382 L CA -1.147 53.697 54.840 0.005 0.000 0.885 382 L CB 1.398 43.458 42.059 0.002 0.000 1.502 382 L HN 0.001 nan 8.230 nan 0.000 0.406 383 V N 1.376 121.248 119.914 -0.069 0.000 2.638 383 V HA 0.540 4.658 4.120 -0.002 0.000 0.306 383 V C -0.421 175.481 176.094 -0.320 0.000 1.052 383 V CA -0.298 61.818 62.300 -0.307 0.000 0.885 383 V CB 1.812 33.269 31.823 -0.610 0.000 0.999 383 V HN 0.671 nan 8.190 nan 0.000 0.424 384 I N 4.000 124.404 120.570 -0.275 0.000 2.304 384 I HA 0.337 4.505 4.170 -0.002 0.000 0.291 384 I C -0.604 175.448 176.117 -0.108 0.000 1.018 384 I CA -0.082 61.174 61.300 -0.074 0.000 1.260 384 I CB 0.892 38.933 38.000 0.070 0.000 1.390 384 I HN 0.565 nan 8.210 nan 0.000 0.475 385 W N 4.555 125.919 121.300 0.107 0.000 2.359 385 W HA 0.369 5.027 4.660 -0.003 0.000 0.344 385 W C 0.425 176.982 176.519 0.064 0.000 1.170 385 W CA -0.522 56.900 57.345 0.128 0.000 1.296 385 W CB 0.494 30.040 29.460 0.143 0.000 1.197 385 W HN 0.375 nan 8.180 nan 0.000 0.618 386 Q N 1.939 121.966 119.800 0.378 0.000 3.247 386 Q HA 0.480 4.819 4.340 -0.002 0.000 0.326 386 Q C -0.311 175.755 176.000 0.110 0.000 1.402 386 Q CA -0.154 55.755 55.803 0.176 0.000 0.994 386 Q CB -0.089 28.773 28.738 0.207 0.000 1.647 386 Q HN 0.418 nan 8.270 nan 0.000 0.523 387 A N 1.033 123.882 122.820 0.048 0.000 2.605 387 A HA 0.498 4.817 4.320 -0.002 0.000 0.294 387 A C -2.528 174.988 177.584 -0.113 0.000 1.062 387 A CA -0.981 50.973 52.037 -0.138 0.000 0.682 387 A CB 1.175 20.145 19.000 -0.050 0.000 1.278 387 A HN 0.115 nan 8.150 nan 0.000 0.410 388 P HA 0.098 nan 4.420 nan 0.000 0.245 388 P C -0.141 177.090 177.300 -0.115 0.000 1.199 388 P CA 0.812 63.830 63.100 -0.137 0.000 0.807 388 P CB 0.070 31.672 31.700 -0.164 0.000 1.002 389 N N -1.294 117.329 118.700 -0.128 0.000 2.610 389 N HA 0.088 4.826 4.740 -0.002 0.000 0.264 389 N C 0.628 176.049 175.510 -0.149 0.000 1.348 389 N CA -0.999 51.959 53.050 -0.152 0.000 0.819 389 N CB -0.109 38.236 38.487 -0.237 0.000 1.521 389 N HN -0.209 nan 8.380 nan 0.000 0.497 390 Y N -1.194 119.002 120.300 -0.173 0.000 2.439 390 Y HA 0.227 4.775 4.550 -0.003 0.000 0.292 390 Y C 1.470 177.469 175.900 0.163 0.000 1.130 390 Y CA 0.595 58.577 58.100 -0.196 0.000 1.254 390 Y CB -0.314 37.766 38.460 -0.633 0.000 1.000 390 Y HN 0.435 nan 8.280 nan 0.000 0.554 391 M N -1.010 118.298 119.600 -0.486 0.000 2.319 391 M HA -0.098 4.380 4.480 -0.002 0.000 0.265 391 M C 1.732 178.036 176.300 0.006 0.000 1.068 391 M CA 1.432 56.606 55.300 -0.210 0.000 1.118 391 M CB -0.463 31.911 32.600 -0.377 0.000 1.395 391 M HN 0.380 nan 8.290 nan 0.000 0.435 392 Y N 1.757 121.991 120.300 -0.110 0.000 2.181 392 Y HA -0.264 4.285 4.550 -0.002 0.000 0.288 392 Y C 2.090 177.985 175.900 -0.008 0.000 1.146 392 Y CA 1.476 59.579 58.100 0.004 0.000 1.164 392 Y CB -0.012 38.401 38.460 -0.078 0.000 0.982 392 Y HN 0.050 nan 8.280 nan 0.000 0.515 393 I N 1.452 122.003 120.570 -0.031 0.000 2.069 393 I HA -0.266 3.902 4.170 -0.002 0.000 0.237 393 I C -0.295 175.779 176.117 -0.071 0.000 1.053 393 I CA 1.892 63.072 61.300 -0.200 0.000 1.311 393 I CB -2.900 35.004 38.000 -0.160 0.000 1.030 393 I HN 0.190 nan 8.210 nan 0.000 0.398 394 P HA -0.199 nan 4.420 nan 0.000 0.223 394 P C 1.847 179.152 177.300 0.008 0.000 1.151 394 P CA 1.369 64.444 63.100 -0.042 0.000 0.787 394 P CB -0.292 31.355 31.700 -0.089 0.000 0.788 395 Y N 1.392 121.621 120.300 -0.119 0.000 2.114 395 Y HA -0.113 4.436 4.550 -0.002 0.000 0.284 395 Y C 1.053 176.906 175.900 -0.079 0.000 1.143 395 Y CA 1.225 59.243 58.100 -0.136 0.000 1.135 395 Y CB -1.301 37.036 38.460 -0.205 0.000 0.980 395 Y HN -0.031 nan 8.280 nan 0.000 0.499 396 H N 0.962 119.678 119.070 -0.590 0.000 2.652 396 H HA 0.255 4.809 4.556 -0.002 0.000 0.298 396 H C -0.829 174.498 175.328 -0.001 0.000 1.076 396 H CA -0.473 55.278 56.048 -0.496 0.000 1.360 396 H CB -0.022 29.460 29.762 -0.465 0.000 1.421 396 H HN 0.333 nan 8.280 nan 0.000 0.464 397 Y N 1.902 122.095 120.300 -0.178 0.000 2.568 397 Y HA 0.512 5.061 4.550 -0.003 0.000 0.327 397 Y C 1.177 177.053 175.900 -0.040 0.000 1.163 397 Y CA -0.802 57.254 58.100 -0.073 0.000 1.219 397 Y CB 0.938 39.311 38.460 -0.146 0.000 1.308 397 Y HN 0.729 nan 8.280 nan 0.000 0.503 398 G N -0.070 108.730 108.800 -0.001 0.000 2.166 398 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.260 398 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.260 398 G C -0.141 174.730 174.900 -0.047 0.000 0.986 398 G CA 0.685 45.739 45.100 -0.078 0.000 0.683 398 G HN 1.489 nan 8.290 nan 0.000 0.527 399 V N -4.025 115.869 119.914 -0.033 0.000 3.165 399 V HA 0.895 5.014 4.120 -0.002 0.000 0.307 399 V C -0.086 176.023 176.094 0.025 0.000 1.281 399 V CA -1.023 61.258 62.300 -0.031 0.000 1.056 399 V CB 1.963 33.714 31.823 -0.120 0.000 1.178 399 V HN 0.251 nan 8.190 nan 0.000 0.475 400 N N -0.201 118.460 118.700 -0.065 0.000 2.479 400 N HA 0.408 5.147 4.740 -0.002 0.000 0.261 400 N C 0.150 175.620 175.510 -0.066 0.000 0.979 400 N CA -0.381 52.629 53.050 -0.067 0.000 0.930 400 N CB 0.618 38.871 38.487 -0.389 0.000 1.172 400 N HN 0.797 nan 8.380 nan 0.000 0.499 401 H N 1.403 120.658 119.070 0.308 0.000 2.539 401 H HA 0.132 4.686 4.556 -0.002 0.000 0.267 401 H C 0.225 175.809 175.328 0.426 0.000 0.982 401 H CA 0.115 56.402 56.048 0.399 0.000 1.146 401 H CB 0.604 30.688 29.762 0.536 0.000 1.382 401 H HN 0.220 nan 8.280 nan 0.000 0.577 402 V N 2.012 122.086 119.914 0.266 0.000 2.673 402 V HA -0.107 4.011 4.120 -0.002 0.000 0.303 402 V C 1.737 177.829 176.094 -0.004 0.000 1.046 402 V CA 0.618 62.866 62.300 -0.087 0.000 1.126 402 V CB 1.243 32.906 31.823 -0.268 0.000 0.934 402 V HN 0.539 nan 8.190 nan 0.000 0.487 403 H N 3.989 122.976 119.070 -0.137 0.000 2.368 403 H HA 0.286 4.841 4.556 -0.002 0.000 0.311 403 H C 0.348 175.599 175.328 -0.129 0.000 1.042 403 H CA 0.322 56.320 56.048 -0.085 0.000 1.377 403 H CB 1.008 30.744 29.762 -0.043 0.000 1.473 403 H HN 0.687 nan 8.280 nan 0.000 0.593 404 Q N 0.920 120.570 119.800 -0.251 0.000 2.379 404 Q HA 0.457 4.796 4.340 -0.002 0.000 0.278 404 Q C -1.599 174.256 176.000 -0.241 0.000 1.068 404 Q CA -0.792 54.840 55.803 -0.285 0.000 0.816 404 Q CB 3.835 32.407 28.738 -0.276 0.000 1.387 404 Q HN 0.046 nan 8.270 nan 0.000 0.413 405 V N 2.189 121.980 119.914 -0.205 0.000 2.495 405 V HA 0.544 4.663 4.120 -0.002 0.000 0.298 405 V C -0.584 175.438 176.094 -0.121 0.000 1.031 405 V CA -0.630 61.564 62.300 -0.176 0.000 0.871 405 V CB 1.787 33.515 31.823 -0.159 0.000 0.988 405 V HN 0.764 nan 8.190 nan 0.000 0.432 406 M N 4.530 124.073 119.600 -0.096 0.000 2.311 406 M HA 0.685 5.164 4.480 -0.002 0.000 0.325 406 M C -1.074 175.195 176.300 -0.051 0.000 1.061 406 M CA -0.742 54.516 55.300 -0.070 0.000 0.957 406 M CB 1.616 34.179 32.600 -0.063 0.000 1.646 406 M HN 0.594 nan 8.290 nan 0.000 0.434 407 K N 3.769 124.142 120.400 -0.046 0.000 2.426 407 K HA 0.421 4.740 4.320 -0.002 0.000 0.254 407 K C -0.630 175.948 176.600 -0.035 0.000 0.936 407 K CA -0.101 56.166 56.287 -0.033 0.000 0.801 407 K CB 0.890 33.372 32.500 -0.031 0.000 1.139 407 K HN 0.789 nan 8.250 nan 0.000 0.424 408 N N 3.205 121.887 118.700 -0.030 0.000 2.708 408 N HA -0.219 4.520 4.740 -0.002 0.000 0.249 408 N C 0.468 175.952 175.510 -0.043 0.000 1.097 408 N CA 1.609 54.639 53.050 -0.034 0.000 0.710 408 N CB -1.444 37.022 38.487 -0.036 0.000 1.032 408 N HN 1.085 nan 8.380 nan 0.000 0.551 409 G N -2.695 106.078 108.800 -0.045 0.000 2.176 409 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.253 409 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.253 409 G C 0.094 174.965 174.900 -0.048 0.000 0.979 409 G CA 0.719 45.789 45.100 -0.050 0.000 0.641 409 G HN 0.563 nan 8.290 nan 0.000 0.530 410 T N 1.782 116.308 114.554 -0.047 0.000 2.829 410 T HA 0.588 4.937 4.350 -0.002 0.000 0.280 410 T C 0.352 175.019 174.700 -0.055 0.000 0.999 410 T CA -0.620 61.451 62.100 -0.048 0.000 0.983 410 T CB 1.638 70.479 68.868 -0.045 0.000 0.968 410 T HN 0.169 nan 8.240 nan 0.000 0.446 411 I N 4.780 125.314 120.570 -0.060 0.000 2.494 411 I HA 0.030 4.199 4.170 -0.002 0.000 0.289 411 I C 1.568 177.640 176.117 -0.075 0.000 1.106 411 I CA 0.237 61.491 61.300 -0.075 0.000 1.369 411 I CB 0.306 38.256 38.000 -0.082 0.000 1.410 411 I HN 0.558 nan 8.210 nan 0.000 0.523 412 V N 5.142 125.009 119.914 -0.080 0.000 3.643 412 V HA 0.278 4.396 4.120 -0.002 0.000 0.280 412 V C 0.446 176.487 176.094 -0.088 0.000 1.351 412 V CA 0.121 62.377 62.300 -0.073 0.000 1.073 412 V CB 0.506 32.293 31.823 -0.060 0.000 0.863 412 V HN 0.370 nan 8.190 nan 0.000 0.436 413 V N 2.113 121.959 119.914 -0.112 0.000 2.612 413 V HA 0.569 4.688 4.120 -0.002 0.000 0.301 413 V C -1.350 174.642 176.094 -0.169 0.000 1.059 413 V CA -0.381 61.838 62.300 -0.135 0.000 0.886 413 V CB 1.692 33.426 31.823 -0.149 0.000 1.007 413 V HN 0.461 nan 8.190 nan 0.000 0.426 414 N N 4.493 123.093 118.700 -0.167 0.000 2.531 414 N HA 0.537 5.275 4.740 -0.002 0.000 0.268 414 N C -0.512 174.879 175.510 -0.198 0.000 1.023 414 N CA -0.513 52.410 53.050 -0.210 0.000 0.896 414 N CB 1.486 39.873 38.487 -0.167 0.000 1.233 414 N HN 0.645 nan 8.380 nan 0.000 0.512 415 R N 0.000 120.352 120.500 -0.247 0.000 2.786 415 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 415 R CA 0.000 56.004 56.100 -0.159 0.000 0.921 415 R CB 0.000 30.222 30.300 -0.130 0.000 0.687 415 R HN 0.000 nan 8.270 nan 0.000 0.535