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 1x2e_1_A DATA FIRST_RESID 4 DATA SEQUENCE LRGLYPPLAA YDSGWLDTGD GHRIYWELSG NPNGKPAVFI HGGPGGGISP DATA SEQUENCE HHRQLFDPER YKVLLFDQRG CGRSRPHASL DNNTTWHLVA DIERLREMAG DATA SEQUENCE VEQWLVFGGS WGSTLALAYA QTHPERVSEM VLRGIFTLRK QRLHWYYQDG DATA SEQUENCE ASRFFPEKWE RVLSILSDDE RKDVIAAYRQ RLTSADPQVQ LEAAKLWSVW DATA SEQUENCE EGETVTLLPS RESASFGEDD FALAFARIEN HYFTHLGFLE SDDQLLRNVP DATA SEQUENCE LIRHIPAVIV HGRYDMACQV QNAWDLAKAW PEAELHIVEG AGHSYDEPGI DATA SEQUENCE LHQLMIATDR FAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.979 176.870 0.181 0.000 1.165 4 L CA 0.000 54.923 54.840 0.139 0.000 0.813 4 L CB 0.000 42.067 42.059 0.014 0.000 0.961 5 R N 0.858 121.533 120.500 0.291 0.000 2.543 5 R HA 0.593 4.969 4.340 0.060 0.000 0.277 5 R C 0.188 176.454 176.300 -0.057 0.000 1.074 5 R CA 0.107 56.188 56.100 -0.031 0.000 1.076 5 R CB 1.155 31.307 30.300 -0.246 0.000 0.993 5 R HN 0.846 nan 8.270 nan 0.000 0.459 6 G N 1.283 110.011 108.800 -0.120 0.000 3.175 6 G HA2 0.511 4.507 3.960 0.060 0.000 0.255 6 G HA3 0.511 4.507 3.960 0.060 0.000 0.255 6 G C -0.533 174.258 174.900 -0.182 0.000 1.352 6 G CA -0.849 44.182 45.100 -0.113 0.000 1.037 6 G HN 0.362 nan 8.290 nan 0.000 0.556 7 L N -0.035 121.117 121.223 -0.119 0.000 2.452 7 L HA 0.256 4.632 4.340 0.060 0.000 0.267 7 L C -0.046 176.746 176.870 -0.131 0.000 1.188 7 L CA -0.545 54.236 54.840 -0.099 0.000 0.821 7 L CB 0.517 42.580 42.059 0.008 0.000 1.102 7 L HN 0.460 nan 8.230 nan 0.000 0.470 8 Y N 2.006 122.314 120.300 0.013 0.000 2.296 8 Y HA 0.096 4.682 4.550 0.060 0.000 0.343 8 Y C -1.553 174.366 175.900 0.032 0.000 1.292 8 Y CA -1.246 56.870 58.100 0.026 0.000 1.490 8 Y CB 0.001 38.486 38.460 0.042 0.000 1.359 8 Y HN 0.404 nan 8.280 nan 0.000 0.599 9 P HA 0.072 nan 4.420 nan 0.000 0.272 9 P C -2.647 174.725 177.300 0.119 0.000 1.230 9 P CA -1.293 61.885 63.100 0.129 0.000 0.788 9 P CB 0.070 31.835 31.700 0.107 0.000 0.949 10 P HA 0.140 nan 4.420 nan 0.000 0.266 10 P C -0.674 176.657 177.300 0.053 0.000 1.195 10 P CA 0.585 63.724 63.100 0.066 0.000 0.768 10 P CB 0.155 31.886 31.700 0.050 0.000 0.838 11 L N -0.659 120.587 121.223 0.039 0.000 2.545 11 L HA 0.879 5.255 4.340 0.060 0.000 0.258 11 L C -1.084 175.799 176.870 0.023 0.000 0.942 11 L CA -1.406 53.457 54.840 0.038 0.000 0.855 11 L CB 1.902 43.993 42.059 0.053 0.000 1.374 11 L HN 0.281 nan 8.230 nan 0.000 0.411 12 A N 1.938 124.774 122.820 0.027 0.000 2.304 12 A HA 0.848 5.204 4.320 0.060 0.000 0.271 12 A C 0.569 178.173 177.584 0.033 0.000 1.091 12 A CA 0.099 52.146 52.037 0.018 0.000 0.812 12 A CB 0.874 19.887 19.000 0.022 0.000 1.056 12 A HN 1.310 nan 8.150 nan 0.000 0.489 13 A N -0.066 122.755 122.820 0.002 0.000 2.406 13 A HA 0.439 4.795 4.320 0.060 0.000 0.243 13 A C 0.347 177.951 177.584 0.033 0.000 1.082 13 A CA 0.447 52.465 52.037 -0.032 0.000 0.786 13 A CB -0.184 18.755 19.000 -0.102 0.000 1.029 13 A HN 1.703 nan 8.150 nan 0.000 0.495 14 Y N -1.289 119.020 120.300 0.015 0.000 2.458 14 Y HA 0.539 5.125 4.550 0.060 0.000 0.256 14 Y C -0.120 175.799 175.900 0.032 0.000 1.159 14 Y CA -0.452 57.661 58.100 0.023 0.000 1.261 14 Y CB 0.349 38.826 38.460 0.029 0.000 1.119 14 Y HN 0.507 nan 8.280 nan 0.000 0.524 15 D N -0.019 120.291 120.400 -0.150 0.000 2.722 15 D HA 0.429 5.105 4.640 0.060 0.000 0.231 15 D C -1.403 174.731 176.300 -0.276 0.000 1.218 15 D CA 0.031 53.983 54.000 -0.081 0.000 0.753 15 D CB 1.704 42.556 40.800 0.086 0.000 1.471 15 D HN 0.222 nan 8.370 nan 0.000 0.455 16 S N 0.794 116.201 115.700 -0.488 0.000 2.615 16 S HA 0.998 5.504 4.470 0.060 0.000 0.269 16 S C -0.178 173.597 174.600 -1.374 0.000 1.161 16 S CA -0.100 57.412 58.200 -1.146 0.000 0.817 16 S CB 1.768 64.528 63.200 -0.735 0.000 1.131 16 S HN 1.028 nan 8.310 nan 0.000 0.467 17 G N -0.629 106.982 108.800 -1.982 0.000 2.341 17 G HA2 0.473 4.469 3.960 0.060 0.000 0.299 17 G HA3 0.473 4.469 3.960 0.060 0.000 0.299 17 G C -2.372 171.955 174.900 -0.954 0.000 1.274 17 G CA -0.724 43.776 45.100 -0.999 0.000 0.853 17 G HN 0.637 nan 8.290 nan 0.000 0.493 18 W N 0.011 121.244 121.300 -0.112 0.000 2.739 18 W HA 0.580 5.276 4.660 0.060 0.000 0.331 18 W C -1.252 175.458 176.519 0.319 0.000 1.049 18 W CA -0.629 56.795 57.345 0.131 0.000 1.234 18 W CB 2.156 31.693 29.460 0.129 0.000 1.404 18 W HN 0.468 nan 8.180 nan 0.000 0.477 19 L N 4.017 125.571 121.223 0.552 0.000 2.280 19 L HA 0.302 4.678 4.340 0.060 0.000 0.287 19 L C -0.256 176.792 176.870 0.296 0.000 1.023 19 L CA -0.002 55.067 54.840 0.380 0.000 0.819 19 L CB 0.733 42.944 42.059 0.255 0.000 1.212 19 L HN 0.273 nan 8.230 nan 0.000 0.420 20 D N 2.097 122.638 120.400 0.234 0.000 2.343 20 D HA 0.106 4.783 4.640 0.060 0.000 0.255 20 D C 1.241 177.635 176.300 0.156 0.000 1.187 20 D CA 0.587 54.700 54.000 0.189 0.000 0.875 20 D CB 1.309 42.194 40.800 0.142 0.000 1.136 20 D HN 0.735 nan 8.370 nan 0.000 0.469 21 T N 1.070 115.728 114.554 0.173 0.000 3.023 21 T HA 0.164 4.550 4.350 0.060 0.000 0.266 21 T C 1.663 176.438 174.700 0.126 0.000 1.093 21 T CA 0.603 62.794 62.100 0.152 0.000 1.129 21 T CB -0.170 68.814 68.868 0.192 0.000 0.899 21 T HN 0.721 nan 8.240 nan 0.000 0.491 22 G N 2.285 111.155 108.800 0.116 0.000 2.195 22 G HA2 -0.251 3.745 3.960 0.060 0.000 0.246 22 G HA3 -0.251 3.745 3.960 0.060 0.000 0.246 22 G C 0.346 175.300 174.900 0.089 0.000 0.984 22 G CA 0.497 45.651 45.100 0.089 0.000 0.633 22 G HN 0.804 nan 8.290 nan 0.000 0.525 23 D N -1.074 119.397 120.400 0.119 0.000 2.535 23 D HA 0.478 5.154 4.640 0.060 0.000 0.229 23 D C 1.473 177.821 176.300 0.079 0.000 1.238 23 D CA 0.500 54.566 54.000 0.111 0.000 0.824 23 D CB -0.137 40.754 40.800 0.152 0.000 1.045 23 D HN 1.521 nan 8.370 nan 0.000 0.500 24 G N -0.283 108.541 108.800 0.041 0.000 2.205 24 G HA2 -0.170 3.826 3.960 0.060 0.000 0.180 24 G HA3 -0.170 3.826 3.960 0.060 0.000 0.180 24 G C -0.220 174.537 174.900 -0.239 0.000 1.004 24 G CA -0.498 44.540 45.100 -0.103 0.000 0.670 24 G HN 0.475 nan 8.290 nan 0.000 0.496 25 H N -0.104 119.009 119.070 0.072 0.000 2.569 25 H HA 0.624 5.216 4.556 0.060 0.000 0.357 25 H C -0.227 175.194 175.328 0.155 0.000 1.153 25 H CA -0.559 55.553 56.048 0.107 0.000 1.193 25 H CB 1.534 31.363 29.762 0.111 0.000 1.602 25 H HN 0.123 nan 8.280 nan 0.000 0.523 26 R N 2.587 123.282 120.500 0.326 0.000 2.371 26 R HA 0.320 4.696 4.340 0.060 0.000 0.312 26 R C -0.119 176.494 176.300 0.522 0.000 0.980 26 R CA -0.526 55.801 56.100 0.378 0.000 0.867 26 R CB 1.217 31.694 30.300 0.295 0.000 1.163 26 R HN 0.520 nan 8.270 nan 0.000 0.492 27 I N -0.126 120.722 120.570 0.464 0.000 2.336 27 I HA 0.363 4.569 4.170 0.060 0.000 0.292 27 I C -0.572 175.737 176.117 0.319 0.000 0.991 27 I CA -0.968 60.586 61.300 0.424 0.000 1.227 27 I CB 0.839 39.055 38.000 0.360 0.000 1.366 27 I HN 0.485 nan 8.210 nan 0.000 0.466 28 Y N 8.457 128.743 120.300 -0.024 0.000 2.359 28 Y HA 0.397 4.983 4.550 0.060 0.000 0.330 28 Y C -0.672 175.158 175.900 -0.116 0.000 1.143 28 Y CA -0.370 57.394 58.100 -0.561 0.000 1.318 28 Y CB 0.668 38.727 38.460 -0.670 0.000 1.234 28 Y HN 0.760 nan 8.280 nan 0.000 0.522 29 W N 5.809 126.492 121.300 -1.028 0.000 3.083 29 W HA 0.611 5.306 4.660 0.060 0.000 0.333 29 W C -1.912 174.089 176.519 -0.862 0.000 1.217 29 W CA -1.023 55.943 57.345 -0.632 0.000 1.170 29 W CB 1.184 30.479 29.460 -0.276 0.000 1.437 29 W HN 0.704 nan 8.180 nan 0.000 0.557 30 E N 1.256 121.351 120.200 -0.174 0.000 2.372 30 E HA 0.687 5.073 4.350 0.060 0.000 0.279 30 E C -2.201 174.388 176.600 -0.018 0.000 0.946 30 E CA -1.039 55.215 56.400 -0.243 0.000 0.769 30 E CB 2.697 32.198 29.700 -0.332 0.000 1.230 30 E HN 0.483 nan 8.360 nan 0.000 0.442 31 L N 1.701 122.824 121.223 -0.166 0.000 2.329 31 L HA 0.639 5.015 4.340 0.060 0.000 0.279 31 L C -0.386 176.134 176.870 -0.583 0.000 1.014 31 L CA -0.761 53.849 54.840 -0.383 0.000 0.814 31 L CB 1.964 43.666 42.059 -0.595 0.000 1.257 31 L HN 0.659 nan 8.230 nan 0.000 0.424 32 S N 0.991 116.524 115.700 -0.279 0.000 2.569 32 S HA 0.912 5.418 4.470 0.060 0.000 0.280 32 S C -0.050 174.648 174.600 0.163 0.000 1.111 32 S CA 0.387 58.561 58.200 -0.043 0.000 0.887 32 S CB 1.824 64.996 63.200 -0.046 0.000 1.095 32 S HN 1.073 nan 8.310 nan 0.000 0.476 33 G N 3.365 112.310 108.800 0.242 0.000 2.662 33 G HA2 -0.126 3.871 3.960 0.060 0.000 0.236 33 G HA3 -0.126 3.871 3.960 0.060 0.000 0.236 33 G C -0.630 174.380 174.900 0.183 0.000 1.212 33 G CA 0.117 45.329 45.100 0.187 0.000 0.968 33 G HN 1.266 nan 8.290 nan 0.000 0.576 34 N N 2.276 121.055 118.700 0.131 0.000 2.443 34 N HA 0.592 5.368 4.740 0.060 0.000 0.269 34 N C -0.865 174.654 175.510 0.015 0.000 0.985 34 N CA -1.609 51.445 53.050 0.007 0.000 0.921 34 N CB 2.419 40.902 38.487 -0.007 0.000 1.195 34 N HN 0.235 nan 8.380 nan 0.000 0.492 35 P HA -0.095 nan 4.420 nan 0.000 0.226 35 P C -0.361 176.934 177.300 -0.008 0.000 1.146 35 P CA 1.043 64.093 63.100 -0.083 0.000 0.773 35 P CB 0.326 31.812 31.700 -0.357 0.000 0.772 36 N N -0.709 117.974 118.700 -0.027 0.000 2.204 36 N HA 0.104 4.880 4.740 0.060 0.000 0.219 36 N C 1.140 176.652 175.510 0.003 0.000 1.151 36 N CA 0.117 53.160 53.050 -0.013 0.000 0.867 36 N CB 0.814 39.282 38.487 -0.032 0.000 1.043 36 N HN 0.138 nan 8.380 nan 0.000 0.516 37 G N 0.483 109.298 108.800 0.025 0.000 2.525 37 G HA2 0.156 4.152 3.960 0.060 0.000 0.287 37 G HA3 0.156 4.152 3.960 0.060 0.000 0.287 37 G C -0.150 174.778 174.900 0.046 0.000 1.350 37 G CA -0.399 44.713 45.100 0.020 0.000 1.039 37 G HN 0.015 nan 8.290 nan 0.000 0.513 38 K N 1.368 121.778 120.400 0.017 0.000 2.339 38 K HA 0.194 4.550 4.320 0.060 0.000 0.286 38 K C -2.124 174.624 176.600 0.246 0.000 1.050 38 K CA -1.386 54.951 56.287 0.083 0.000 0.956 38 K CB 0.875 33.358 32.500 -0.028 0.000 0.990 38 K HN 0.153 nan 8.250 nan 0.000 0.475 39 P HA 0.091 nan 4.420 nan 0.000 0.271 39 P C -1.473 176.042 177.300 0.357 0.000 1.220 39 P CA -0.210 63.074 63.100 0.307 0.000 0.768 39 P CB 1.334 33.209 31.700 0.292 0.000 0.848 40 A N 3.268 126.204 122.820 0.192 0.000 2.515 40 A HA 0.611 4.967 4.320 0.060 0.000 0.298 40 A C -1.377 175.980 177.584 -0.378 0.000 1.059 40 A CA -0.783 51.202 52.037 -0.087 0.000 0.698 40 A CB 2.070 20.887 19.000 -0.305 0.000 1.289 40 A HN 0.404 nan 8.150 nan 0.000 0.404 41 V N 2.247 121.766 119.914 -0.657 0.000 2.540 41 V HA 0.751 4.907 4.120 0.060 0.000 0.302 41 V C -1.529 174.391 176.094 -0.291 0.000 1.035 41 V CA -0.720 61.132 62.300 -0.746 0.000 0.873 41 V CB 1.416 32.287 31.823 -1.586 0.000 0.992 41 V HN 0.980 nan 8.190 nan 0.000 0.428 42 F N 7.515 127.321 119.950 -0.240 0.000 2.415 42 F HA 0.679 5.243 4.527 0.061 0.000 0.348 42 F C -0.312 175.436 175.800 -0.087 0.000 1.119 42 F CA -0.671 57.290 58.000 -0.066 0.000 1.069 42 F CB 1.070 40.021 39.000 -0.082 0.000 1.124 42 F HN 0.413 nan 8.300 nan 0.000 0.472 43 I N 7.542 127.650 120.570 -0.771 0.000 2.354 43 I HA 0.182 4.388 4.170 0.060 0.000 0.286 43 I C 0.243 175.802 176.117 -0.929 0.000 1.007 43 I CA -0.760 60.118 61.300 -0.702 0.000 1.167 43 I CB 0.754 38.486 38.000 -0.448 0.000 1.320 43 I HN 0.640 nan 8.210 nan 0.000 0.458 44 H N 4.745 123.440 119.070 -0.624 0.000 2.660 44 H HA 0.448 5.039 4.556 0.060 0.000 0.374 44 H C 0.127 175.451 175.328 -0.005 0.000 1.291 44 H CA -0.493 55.372 56.048 -0.304 0.000 1.437 44 H CB 0.960 30.721 29.762 -0.001 0.000 1.509 44 H HN 0.593 nan 8.280 nan 0.000 0.614 45 G N -1.736 107.314 108.800 0.416 0.000 2.606 45 G HA2 0.488 4.484 3.960 0.060 0.000 0.262 45 G HA3 0.488 4.484 3.960 0.060 0.000 0.262 45 G C 0.346 175.654 174.900 0.681 0.000 1.394 45 G CA -0.179 45.250 45.100 0.549 0.000 1.044 45 G HN 1.080 nan 8.290 nan 0.000 0.553 46 G N -0.665 108.491 108.800 0.592 0.000 2.130 46 G HA2 -0.080 3.916 3.960 0.060 0.000 0.222 46 G HA3 -0.080 3.916 3.960 0.060 0.000 0.222 46 G C -2.453 172.464 174.900 0.030 0.000 1.694 46 G CA 0.133 45.433 45.100 0.334 0.000 1.432 46 G HN 0.838 nan 8.290 nan 0.000 0.476 47 P HA 0.354 nan 4.420 nan 0.000 0.271 47 P C 0.982 178.023 177.300 -0.432 0.000 1.244 47 P CA 2.158 64.687 63.100 -0.953 0.000 0.793 47 P CB 0.311 30.808 31.700 -2.005 0.000 0.984 48 G N -0.314 108.407 108.800 -0.132 0.000 2.136 48 G HA2 -0.221 3.775 3.960 0.060 0.000 0.242 48 G HA3 -0.221 3.775 3.960 0.060 0.000 0.242 48 G C 1.014 176.031 174.900 0.194 0.000 0.989 48 G CA 0.254 45.341 45.100 -0.022 0.000 0.682 48 G HN 0.800 nan 8.290 nan 0.000 0.522 49 G N -0.286 108.719 108.800 0.342 0.000 2.453 49 G HA2 0.532 4.528 3.960 0.060 0.000 0.215 49 G HA3 0.532 4.528 3.960 0.060 0.000 0.215 49 G C 1.469 176.378 174.900 0.015 0.000 1.147 49 G CA 1.602 46.938 45.100 0.393 0.000 0.802 49 G HN 2.195 nan 8.290 nan 0.000 0.535 50 G N -0.337 108.020 108.800 -0.740 0.000 2.781 50 G HA2 -0.005 3.991 3.960 0.060 0.000 0.683 50 G HA3 -0.005 3.991 3.960 0.060 0.000 0.683 50 G C -0.070 174.660 174.900 -0.283 0.000 1.390 50 G CA -0.269 44.458 45.100 -0.622 0.000 0.850 50 G HN 1.144 nan 8.290 nan 0.000 0.557 51 I N -1.659 118.897 120.570 -0.023 0.000 2.793 51 I HA 0.924 5.130 4.170 0.060 0.000 0.313 51 I C 0.443 176.673 176.117 0.188 0.000 0.998 51 I CA -0.330 61.129 61.300 0.265 0.000 1.140 51 I CB 2.233 40.385 38.000 0.254 0.000 1.327 51 I HN 1.378 nan 8.210 nan 0.000 0.491 52 S N 1.602 117.414 115.700 0.186 0.000 2.588 52 S HA 0.574 5.080 4.470 0.060 0.000 0.275 52 S C -2.120 172.325 174.600 -0.259 0.000 1.130 52 S CA -1.212 56.903 58.200 -0.143 0.000 0.855 52 S CB 1.842 64.897 63.200 -0.241 0.000 1.116 52 S HN 0.620 nan 8.310 nan 0.000 0.472 53 P HA -0.228 nan 4.420 nan 0.000 0.217 53 P C 1.039 178.159 177.300 -0.301 0.000 1.151 53 P CA 1.656 64.579 63.100 -0.294 0.000 0.849 53 P CB -0.392 31.108 31.700 -0.333 0.000 0.787 54 H N -0.937 117.998 119.070 -0.225 0.000 2.457 54 H HA -0.123 4.469 4.556 0.060 0.000 0.297 54 H C 2.010 177.186 175.328 -0.253 0.000 1.092 54 H CA 1.111 57.037 56.048 -0.204 0.000 1.309 54 H CB -1.016 28.639 29.762 -0.179 0.000 1.382 54 H HN 0.397 nan 8.280 nan 0.000 0.535 55 H N 0.675 119.622 119.070 -0.205 0.000 2.521 55 H HA 0.015 4.607 4.556 0.060 0.000 0.286 55 H C 2.065 177.174 175.328 -0.365 0.000 1.034 55 H CA 0.458 56.181 56.048 -0.541 0.000 1.278 55 H CB 0.155 29.274 29.762 -1.072 0.000 1.386 55 H HN 0.388 nan 8.280 nan 0.000 0.567 56 R N 0.543 120.995 120.500 -0.081 0.000 2.119 56 R HA -0.030 4.346 4.340 0.060 0.000 0.222 56 R C 1.703 178.071 176.300 0.113 0.000 1.088 56 R CA 0.600 56.704 56.100 0.006 0.000 0.984 56 R CB 0.016 30.307 30.300 -0.014 0.000 0.884 56 R HN 0.426 nan 8.270 nan 0.000 0.447 57 Q N 0.583 120.433 119.800 0.083 0.000 2.466 57 Q HA 0.023 4.399 4.340 0.060 0.000 0.210 57 Q C 1.303 177.386 176.000 0.139 0.000 0.961 57 Q CA 0.414 56.307 55.803 0.151 0.000 0.953 57 Q CB 0.167 28.988 28.738 0.139 0.000 1.011 57 Q HN 0.350 nan 8.270 nan 0.000 0.516 58 L N -0.313 120.891 121.223 -0.030 0.000 2.558 58 L HA 0.151 4.527 4.340 0.060 0.000 0.225 58 L C -0.328 176.155 176.870 -0.646 0.000 1.128 58 L CA 0.100 54.703 54.840 -0.396 0.000 0.868 58 L CB 0.376 41.930 42.059 -0.841 0.000 1.006 58 L HN 0.105 nan 8.230 nan 0.000 0.454 59 F N -1.582 118.369 119.950 0.001 0.000 2.551 59 F HA 0.278 4.841 4.527 0.060 0.000 0.316 59 F C 0.277 176.075 175.800 -0.004 0.000 1.089 59 F CA -1.735 56.262 58.000 -0.004 0.000 0.915 59 F CB 0.742 39.596 39.000 -0.245 0.000 1.186 59 F HN -0.276 nan 8.300 nan 0.000 0.456 60 D N 4.796 125.296 120.400 0.166 0.000 2.412 60 D HA 0.041 4.717 4.640 0.060 0.000 0.257 60 D C -1.339 174.859 176.300 -0.169 0.000 1.217 60 D CA -1.754 51.962 54.000 -0.472 0.000 0.897 60 D CB 1.114 41.843 40.800 -0.119 0.000 1.132 60 D HN 0.195 nan 8.370 nan 0.000 0.493 61 P HA -0.151 nan 4.420 nan 0.000 0.221 61 P C 0.511 177.786 177.300 -0.042 0.000 1.145 61 P CA 1.144 64.195 63.100 -0.082 0.000 0.795 61 P CB 0.404 32.052 31.700 -0.087 0.000 0.775 62 E N -0.229 119.920 120.200 -0.085 0.000 2.140 62 E HA 0.010 4.396 4.350 0.060 0.000 0.191 62 E C 2.118 178.688 176.600 -0.050 0.000 0.973 62 E CA 0.486 56.853 56.400 -0.055 0.000 0.829 62 E CB -0.080 29.585 29.700 -0.059 0.000 0.781 62 E HN 0.194 nan 8.360 nan 0.000 0.466 63 R N -0.700 119.757 120.500 -0.072 0.000 2.308 63 R HA 0.148 4.524 4.340 0.060 0.000 0.202 63 R C -0.299 175.875 176.300 -0.209 0.000 0.898 63 R CA 0.165 56.173 56.100 -0.154 0.000 1.046 63 R CB 0.533 30.689 30.300 -0.240 0.000 1.026 63 R HN 0.030 nan 8.270 nan 0.000 0.512 64 Y N 0.200 120.527 120.300 0.044 0.000 2.468 64 Y HA 0.347 4.933 4.550 0.061 0.000 0.342 64 Y C -0.239 175.680 175.900 0.032 0.000 1.021 64 Y CA -1.180 56.953 58.100 0.054 0.000 1.079 64 Y CB 1.523 40.037 38.460 0.090 0.000 1.226 64 Y HN -0.334 nan 8.280 nan 0.000 0.460 65 K N 2.984 123.529 120.400 0.241 0.000 2.404 65 K HA 0.603 4.959 4.320 0.060 0.000 0.257 65 K C -1.939 174.705 176.600 0.073 0.000 1.026 65 K CA -0.378 56.019 56.287 0.184 0.000 0.951 65 K CB 0.564 33.178 32.500 0.190 0.000 1.203 65 K HN 0.518 nan 8.250 nan 0.000 0.446 66 V N 6.074 125.952 119.914 -0.059 0.000 2.398 66 V HA 0.327 4.483 4.120 0.060 0.000 0.286 66 V C -0.184 175.815 176.094 -0.158 0.000 1.026 66 V CA -0.946 61.186 62.300 -0.279 0.000 0.868 66 V CB 1.328 32.785 31.823 -0.609 0.000 0.982 66 V HN 0.719 nan 8.190 nan 0.000 0.443 67 L N 6.528 127.683 121.223 -0.112 0.000 2.265 67 L HA 0.639 5.015 4.340 0.060 0.000 0.289 67 L C -1.253 175.640 176.870 0.038 0.000 1.033 67 L CA -0.358 54.480 54.840 -0.003 0.000 0.814 67 L CB 1.011 43.128 42.059 0.097 0.000 1.203 67 L HN 0.516 nan 8.230 nan 0.000 0.423 68 L N 6.280 127.567 121.223 0.107 0.000 2.346 68 L HA 0.649 5.025 4.340 0.060 0.000 0.276 68 L C -0.582 176.481 176.870 0.322 0.000 1.006 68 L CA -0.290 54.674 54.840 0.207 0.000 0.817 68 L CB 1.640 43.750 42.059 0.085 0.000 1.272 68 L HN 0.523 nan 8.230 nan 0.000 0.421 69 F N -1.312 118.733 119.950 0.158 0.000 2.613 69 F HA 0.669 5.232 4.527 0.060 0.000 0.310 69 F C -0.997 174.983 175.800 0.300 0.000 1.085 69 F CA -1.244 56.859 58.000 0.171 0.000 0.945 69 F CB 1.223 40.303 39.000 0.134 0.000 1.298 69 F HN 0.267 nan 8.300 nan 0.000 0.455 70 D N 2.422 122.987 120.400 0.275 0.000 2.280 70 D HA 0.232 4.908 4.640 0.060 0.000 0.243 70 D C -0.435 176.062 176.300 0.328 0.000 1.129 70 D CA 0.040 54.193 54.000 0.255 0.000 0.848 70 D CB 1.604 42.559 40.800 0.258 0.000 1.107 70 D HN 0.647 nan 8.370 nan 0.000 0.471 71 Q N 1.198 121.212 119.800 0.357 0.000 2.454 71 Q HA 0.172 4.548 4.340 0.060 0.000 0.247 71 Q C 0.281 176.425 176.000 0.240 0.000 1.028 71 Q CA -0.215 55.755 55.803 0.277 0.000 0.910 71 Q CB 0.997 29.797 28.738 0.105 0.000 1.276 71 Q HN 0.173 nan 8.270 nan 0.000 0.489 72 R N 0.551 121.148 120.500 0.163 0.000 2.500 72 R HA -0.079 4.297 4.340 0.060 0.000 0.281 72 R C 0.983 177.330 176.300 0.079 0.000 0.953 72 R CA 1.038 57.172 56.100 0.057 0.000 1.108 72 R CB -0.426 29.721 30.300 -0.256 0.000 0.901 72 R HN 1.033 nan 8.270 nan 0.000 0.410 73 G N 1.081 109.969 108.800 0.147 0.000 2.234 73 G HA2 -0.348 3.648 3.960 0.060 0.000 0.260 73 G HA3 -0.348 3.648 3.960 0.060 0.000 0.260 73 G C 0.249 175.124 174.900 -0.042 0.000 0.987 73 G CA 0.200 45.332 45.100 0.054 0.000 0.625 73 G HN 0.867 nan 8.290 nan 0.000 0.532 74 C N -1.862 117.462 119.300 0.040 0.000 2.913 74 C HA 1.015 5.511 4.460 0.060 0.000 0.322 74 C C 1.838 176.891 174.990 0.106 0.000 1.292 74 C CA 0.487 59.517 59.018 0.019 0.000 1.649 74 C CB 1.449 29.181 27.740 -0.013 0.000 2.139 74 C HN 2.472 nan 8.230 nan 0.000 0.475 75 G N 1.893 110.760 108.800 0.111 0.000 2.565 75 G HA2 -0.256 3.740 3.960 0.060 0.000 0.295 75 G HA3 -0.256 3.740 3.960 0.060 0.000 0.295 75 G C 0.514 175.487 174.900 0.122 0.000 1.165 75 G CA 0.647 45.803 45.100 0.093 0.000 0.977 75 G HN 1.032 nan 8.290 nan 0.000 0.546 76 R N 0.627 121.170 120.500 0.072 0.000 2.362 76 R HA 0.376 4.752 4.340 0.060 0.000 0.227 76 R C 0.616 177.176 176.300 0.433 0.000 0.905 76 R CA 0.407 56.590 56.100 0.138 0.000 1.067 76 R CB 0.424 30.569 30.300 -0.259 0.000 1.078 76 R HN 0.272 nan 8.270 nan 0.000 0.516 77 S N 1.619 117.537 115.700 0.363 0.000 2.548 77 S HA 0.273 4.779 4.470 0.060 0.000 0.277 77 S C 0.083 174.900 174.600 0.361 0.000 1.315 77 S CA -0.356 58.102 58.200 0.430 0.000 1.050 77 S CB 0.838 64.248 63.200 0.351 0.000 0.918 77 S HN 0.100 nan 8.310 nan 0.000 0.497 78 R N 2.251 122.965 120.500 0.357 0.000 2.664 78 R HA 0.523 4.899 4.340 0.060 0.000 0.286 78 R C -3.037 173.368 176.300 0.175 0.000 0.967 78 R CA -2.835 53.397 56.100 0.220 0.000 0.933 78 R CB 0.154 30.528 30.300 0.123 0.000 1.146 78 R HN 0.313 nan 8.270 nan 0.000 0.468 79 P HA 0.083 nan 4.420 nan 0.000 0.279 79 P C -0.381 176.994 177.300 0.126 0.000 1.239 79 P CA -0.276 62.865 63.100 0.069 0.000 0.789 79 P CB 0.416 32.107 31.700 -0.015 0.000 0.933 80 H N 3.683 122.783 119.070 0.051 0.000 2.964 80 H HA 0.098 4.690 4.556 0.061 0.000 0.328 80 H C 0.821 176.164 175.328 0.026 0.000 1.030 80 H CA 1.167 57.245 56.048 0.050 0.000 1.445 80 H CB 0.210 29.994 29.762 0.036 0.000 1.449 80 H HN 0.714 nan 8.280 nan 0.000 0.581 81 A N 3.888 126.409 122.820 -0.498 0.000 2.847 81 A HA -0.233 4.123 4.320 0.060 0.000 0.263 81 A C 0.875 178.374 177.584 -0.142 0.000 1.391 81 A CA 1.106 52.935 52.037 -0.346 0.000 0.866 81 A CB -1.995 16.825 19.000 -0.300 0.000 1.057 81 A HN 0.762 nan 8.150 nan 0.000 0.673 82 S N -0.969 114.692 115.700 -0.065 0.000 2.548 82 S HA 0.594 5.100 4.470 0.060 0.000 0.277 82 S C 0.870 175.435 174.600 -0.057 0.000 1.315 82 S CA -0.072 58.111 58.200 -0.029 0.000 1.050 82 S CB 0.338 63.555 63.200 0.028 0.000 0.918 82 S HN 0.678 nan 8.310 nan 0.000 0.497 83 L N 3.073 124.211 121.223 -0.142 0.000 2.728 83 L HA 0.317 4.693 4.340 0.060 0.000 0.238 83 L C -0.096 176.626 176.870 -0.246 0.000 1.143 83 L CA -0.184 54.461 54.840 -0.325 0.000 0.937 83 L CB 0.059 41.820 42.059 -0.496 0.000 1.225 83 L HN 0.551 nan 8.230 nan 0.000 0.507 84 D N 1.005 121.356 120.400 -0.082 0.000 2.308 84 D HA 0.067 4.743 4.640 0.060 0.000 0.251 84 D C 0.231 176.535 176.300 0.006 0.000 1.127 84 D CA -0.011 53.965 54.000 -0.041 0.000 0.876 84 D CB 0.981 41.759 40.800 -0.037 0.000 1.176 84 D HN -0.079 nan 8.370 nan 0.000 0.446 85 N N 1.549 120.169 118.700 -0.134 0.000 2.716 85 N HA -0.228 4.548 4.740 0.060 0.000 0.250 85 N C -0.802 174.357 175.510 -0.585 0.000 1.033 85 N CA 0.433 53.210 53.050 -0.455 0.000 0.727 85 N CB -1.047 37.265 38.487 -0.293 0.000 0.950 85 N HN 0.328 nan 8.380 nan 0.000 0.541 86 N N 0.475 118.971 118.700 -0.341 0.000 2.898 86 N HA 0.258 5.034 4.740 0.060 0.000 0.245 86 N C -0.910 174.458 175.510 -0.236 0.000 1.185 86 N CA 0.002 52.928 53.050 -0.206 0.000 0.879 86 N CB 0.410 38.849 38.487 -0.079 0.000 1.157 86 N HN 0.354 nan 8.380 nan 0.000 0.503 87 T N -2.089 112.274 114.554 -0.319 0.000 2.887 87 T HA 0.327 4.713 4.350 0.060 0.000 0.292 87 T C 1.272 175.832 174.700 -0.235 0.000 1.087 87 T CA -0.433 61.144 62.100 -0.871 0.000 1.009 87 T CB 1.069 69.189 68.868 -1.247 0.000 1.203 87 T HN 0.049 nan 8.240 nan 0.000 0.518 88 T N 0.296 114.679 114.554 -0.286 0.000 2.699 88 T HA -0.111 4.275 4.350 0.060 0.000 0.268 88 T C 1.188 175.633 174.700 -0.425 0.000 1.036 88 T CA 2.001 64.014 62.100 -0.144 0.000 1.147 88 T CB -0.495 68.103 68.868 -0.450 0.000 0.862 88 T HN 0.762 nan 8.240 nan 0.000 0.446 89 W N 0.295 121.635 121.300 0.067 0.000 2.584 89 W HA 0.080 4.776 4.660 0.059 0.000 0.264 89 W C 2.169 178.662 176.519 -0.042 0.000 1.264 89 W CA 0.037 57.383 57.345 0.001 0.000 1.306 89 W CB -0.370 29.038 29.460 -0.088 0.000 1.110 89 W HN 0.433 nan 8.180 nan 0.000 0.606 90 H N -0.028 119.102 119.070 0.100 0.000 2.403 90 H HA -0.034 4.558 4.556 0.060 0.000 0.298 90 H C 2.228 177.610 175.328 0.090 0.000 1.059 90 H CA 1.549 57.643 56.048 0.076 0.000 1.363 90 H CB -0.429 29.329 29.762 -0.007 0.000 1.410 90 H HN 0.037 nan 8.280 nan 0.000 0.528 91 L N -0.286 121.069 121.223 0.220 0.000 2.083 91 L HA -0.154 4.222 4.340 0.060 0.000 0.209 91 L C 2.156 179.126 176.870 0.165 0.000 1.083 91 L CA 0.732 55.693 54.840 0.201 0.000 0.752 91 L CB -0.409 41.801 42.059 0.253 0.000 0.899 91 L HN 0.189 nan 8.230 nan 0.000 0.433 92 V N 0.245 120.273 119.914 0.190 0.000 2.343 92 V HA -0.271 3.885 4.120 0.060 0.000 0.247 92 V C 2.774 179.040 176.094 0.287 0.000 1.051 92 V CA 1.786 64.260 62.300 0.290 0.000 1.036 92 V CB -0.786 31.283 31.823 0.410 0.000 0.654 92 V HN 0.475 nan 8.190 nan 0.000 0.451 93 A N -0.213 122.744 122.820 0.228 0.000 1.898 93 A HA -0.232 4.124 4.320 0.060 0.000 0.216 93 A C 1.989 179.619 177.584 0.077 0.000 1.181 93 A CA 1.909 54.043 52.037 0.162 0.000 0.620 93 A CB -0.583 18.493 19.000 0.126 0.000 0.819 93 A HN 0.521 nan 8.150 nan 0.000 0.442 94 D N 0.116 120.553 120.400 0.061 0.000 2.144 94 D HA -0.115 4.561 4.640 0.060 0.000 0.199 94 D C 1.788 177.984 176.300 -0.173 0.000 0.984 94 D CA 1.069 55.053 54.000 -0.026 0.000 0.834 94 D CB -0.342 40.468 40.800 0.016 0.000 0.955 94 D HN 0.536 nan 8.370 nan 0.000 0.465 95 I N 0.973 121.431 120.570 -0.186 0.000 2.361 95 I HA -0.199 4.007 4.170 0.060 0.000 0.251 95 I C 2.307 178.352 176.117 -0.119 0.000 1.133 95 I CA 0.891 62.002 61.300 -0.315 0.000 1.413 95 I CB -0.053 37.667 38.000 -0.466 0.000 1.073 95 I HN -0.076 nan 8.210 nan 0.000 0.424 96 E N 0.958 121.138 120.200 -0.033 0.000 2.047 96 E HA -0.149 4.238 4.350 0.060 0.000 0.191 96 E C 2.307 178.829 176.600 -0.130 0.000 0.987 96 E CA 1.005 57.368 56.400 -0.062 0.000 0.799 96 E CB -0.176 29.465 29.700 -0.098 0.000 0.752 96 E HN 0.461 nan 8.360 nan 0.000 0.449 97 R N 0.406 120.839 120.500 -0.112 0.000 2.103 97 R HA -0.111 4.265 4.340 0.060 0.000 0.242 97 R C 2.637 178.819 176.300 -0.197 0.000 1.142 97 R CA 1.115 57.139 56.100 -0.126 0.000 0.960 97 R CB -0.492 29.760 30.300 -0.081 0.000 0.858 97 R HN 0.166 nan 8.270 nan 0.000 0.439 98 L N 0.003 121.085 121.223 -0.235 0.000 2.093 98 L HA -0.152 4.224 4.340 0.060 0.000 0.208 98 L C 2.825 179.534 176.870 -0.269 0.000 1.085 98 L CA 1.152 55.810 54.840 -0.304 0.000 0.755 98 L CB -0.405 41.448 42.059 -0.343 0.000 0.904 98 L HN 0.194 nan 8.230 nan 0.000 0.435 99 R N 0.218 120.558 120.500 -0.266 0.000 2.070 99 R HA -0.168 4.208 4.340 0.060 0.000 0.232 99 R C 2.268 178.299 176.300 -0.447 0.000 1.138 99 R CA 1.654 57.401 56.100 -0.588 0.000 0.936 99 R CB -0.125 29.794 30.300 -0.634 0.000 0.839 99 R HN 0.344 nan 8.270 nan 0.000 0.429 100 E N 0.523 120.534 120.200 -0.316 0.000 2.097 100 E HA -0.292 4.094 4.350 0.060 0.000 0.196 100 E C 1.931 178.393 176.600 -0.229 0.000 1.000 100 E CA 1.466 57.721 56.400 -0.242 0.000 0.804 100 E CB -0.355 29.238 29.700 -0.178 0.000 0.740 100 E HN 0.452 nan 8.360 nan 0.000 0.454 101 M N 0.487 119.934 119.600 -0.255 0.000 2.159 101 M HA -0.100 4.416 4.480 0.060 0.000 0.263 101 M C 1.938 178.063 176.300 -0.291 0.000 1.063 101 M CA 1.721 56.857 55.300 -0.273 0.000 1.110 101 M CB -0.046 32.332 32.600 -0.370 0.000 1.374 101 M HN 0.036 nan 8.290 nan 0.000 0.411 102 A N -0.393 122.240 122.820 -0.312 0.000 2.251 102 A HA 0.336 4.692 4.320 0.060 0.000 0.209 102 A C 1.493 178.971 177.584 -0.176 0.000 1.187 102 A CA 0.734 52.626 52.037 -0.241 0.000 0.823 102 A CB -0.869 18.013 19.000 -0.196 0.000 0.846 102 A HN 0.799 nan 8.150 nan 0.000 0.486 103 G N -1.049 107.632 108.800 -0.199 0.000 2.160 103 G HA2 -0.206 3.790 3.960 0.060 0.000 0.251 103 G HA3 -0.206 3.790 3.960 0.060 0.000 0.251 103 G C 0.143 174.934 174.900 -0.183 0.000 1.008 103 G CA 0.301 45.305 45.100 -0.160 0.000 0.724 103 G HN 0.778 nan 8.290 nan 0.000 0.514 104 V N 0.064 119.806 119.914 -0.286 0.000 2.498 104 V HA 0.432 4.588 4.120 0.060 0.000 0.279 104 V C 1.360 177.228 176.094 -0.377 0.000 1.048 104 V CA 0.593 62.688 62.300 -0.340 0.000 0.967 104 V CB 1.664 33.157 31.823 -0.550 0.000 0.988 104 V HN 0.414 nan 8.190 nan 0.000 0.473 105 E N 3.050 123.102 120.200 -0.246 0.000 2.190 105 E HA 0.059 4.445 4.350 0.060 0.000 0.191 105 E C 0.619 177.097 176.600 -0.203 0.000 0.978 105 E CA 0.727 57.009 56.400 -0.198 0.000 0.839 105 E CB 0.410 30.045 29.700 -0.110 0.000 0.787 105 E HN 0.750 nan 8.360 nan 0.000 0.473 106 Q N -0.787 118.903 119.800 -0.183 0.000 2.438 106 Q HA 0.433 4.809 4.340 0.060 0.000 0.272 106 Q C -1.989 174.065 176.000 0.090 0.000 0.994 106 Q CA -0.979 54.784 55.803 -0.067 0.000 0.887 106 Q CB 0.997 29.750 28.738 0.025 0.000 1.432 106 Q HN 0.128 nan 8.270 nan 0.000 0.392 107 W N 2.371 123.716 121.300 0.075 0.000 3.025 107 W HA 0.564 5.261 4.660 0.061 0.000 0.343 107 W C -2.259 174.319 176.519 0.098 0.000 1.246 107 W CA -1.292 56.102 57.345 0.083 0.000 1.178 107 W CB -0.089 29.409 29.460 0.062 0.000 1.463 107 W HN 0.647 nan 8.180 nan 0.000 0.578 108 L N 2.404 123.802 121.223 0.291 0.000 2.349 108 L HA 0.645 5.021 4.340 0.060 0.000 0.275 108 L C -0.818 176.040 176.870 -0.020 0.000 1.115 108 L CA -0.663 54.254 54.840 0.128 0.000 0.820 108 L CB 0.958 43.121 42.059 0.173 0.000 1.135 108 L HN 0.271 nan 8.230 nan 0.000 0.445 109 V N 5.940 125.854 119.914 -0.001 0.000 2.370 109 V HA 0.308 4.464 4.120 0.060 0.000 0.283 109 V C -0.494 175.634 176.094 0.057 0.000 1.023 109 V CA -0.306 61.961 62.300 -0.056 0.000 0.857 109 V CB 1.148 32.978 31.823 0.012 0.000 0.985 109 V HN 0.599 nan 8.190 nan 0.000 0.443 110 F N 3.864 123.760 119.950 -0.091 0.000 2.427 110 F HA 0.820 5.384 4.527 0.062 0.000 0.348 110 F C 0.392 176.066 175.800 -0.210 0.000 1.125 110 F CA -0.126 57.860 58.000 -0.022 0.000 0.989 110 F CB 1.425 40.566 39.000 0.235 0.000 1.165 110 F HN 0.590 nan 8.300 nan 0.000 0.442 111 G N 3.151 111.690 108.800 -0.436 0.000 2.753 111 G HA2 0.544 4.540 3.960 0.060 0.000 0.297 111 G HA3 0.544 4.540 3.960 0.060 0.000 0.297 111 G C -1.515 173.149 174.900 -0.393 0.000 1.430 111 G CA -0.722 44.130 45.100 -0.413 0.000 1.040 111 G HN 0.966 nan 8.290 nan 0.000 0.530 112 G N -0.150 108.481 108.800 -0.283 0.000 2.542 112 G HA2 0.674 4.670 3.960 0.060 0.000 0.311 112 G HA3 0.674 4.670 3.960 0.060 0.000 0.311 112 G C 0.214 175.113 174.900 -0.002 0.000 1.298 112 G CA 0.732 45.741 45.100 -0.152 0.000 0.973 112 G HN 1.730 nan 8.290 nan 0.000 0.487 113 S N -0.135 115.616 115.700 0.086 0.000 4.069 113 S HA -0.269 4.237 4.470 0.060 0.000 0.626 113 S C 1.398 176.215 174.600 0.361 0.000 2.000 113 S CA 1.438 59.810 58.200 0.286 0.000 4.174 113 S CB -1.617 61.815 63.200 0.388 0.000 0.210 113 S HN 1.460 nan 8.310 nan 0.000 0.602 114 W N 2.716 124.214 121.300 0.329 0.000 2.364 114 W HA -0.017 4.677 4.660 0.057 0.000 0.281 114 W C 1.841 178.439 176.519 0.131 0.000 1.219 114 W CA 1.597 59.159 57.345 0.362 0.000 1.220 114 W CB -1.270 28.378 29.460 0.313 0.000 1.127 114 W HN 0.677 nan 8.180 nan 0.000 0.556 115 G N 0.979 109.691 108.800 -0.148 0.000 2.432 115 G HA2 -0.339 3.657 3.960 0.060 0.000 0.219 115 G HA3 -0.339 3.657 3.960 0.060 0.000 0.219 115 G C 1.702 176.387 174.900 -0.358 0.000 1.135 115 G CA 1.757 46.627 45.100 -0.384 0.000 0.767 115 G HN 0.406 nan 8.290 nan 0.000 0.550 116 S N 0.216 115.801 115.700 -0.192 0.000 2.406 116 S HA -0.095 4.411 4.470 0.060 0.000 0.228 116 S C 2.249 176.752 174.600 -0.162 0.000 1.020 116 S CA 1.868 59.990 58.200 -0.130 0.000 0.965 116 S CB -0.686 62.505 63.200 -0.015 0.000 0.798 116 S HN 0.274 nan 8.310 nan 0.000 0.488 117 T N 3.105 117.518 114.554 -0.235 0.000 2.643 117 T HA 0.003 4.389 4.350 0.060 0.000 0.264 117 T C 1.689 176.083 174.700 -0.510 0.000 1.045 117 T CA 1.435 63.335 62.100 -0.333 0.000 1.155 117 T CB -0.676 67.971 68.868 -0.368 0.000 0.863 117 T HN 0.292 nan 8.240 nan 0.000 0.420 118 L N 1.427 122.111 121.223 -0.898 0.000 2.131 118 L HA 0.157 4.533 4.340 0.060 0.000 0.210 118 L C 2.575 179.286 176.870 -0.266 0.000 1.092 118 L CA 1.554 55.994 54.840 -0.668 0.000 0.759 118 L CB -1.111 40.473 42.059 -0.791 0.000 0.903 118 L HN 0.246 nan 8.230 nan 0.000 0.435 119 A N -0.544 122.131 122.820 -0.240 0.000 1.902 119 A HA -0.168 4.188 4.320 0.060 0.000 0.217 119 A C 2.248 179.851 177.584 0.031 0.000 1.181 119 A CA 1.991 53.992 52.037 -0.060 0.000 0.623 119 A CB -0.799 18.142 19.000 -0.098 0.000 0.818 119 A HN 0.490 nan 8.150 nan 0.000 0.443 120 L N -0.952 120.255 121.223 -0.028 0.000 2.056 120 L HA -0.150 4.226 4.340 0.060 0.000 0.207 120 L C 3.104 179.980 176.870 0.010 0.000 1.078 120 L CA 0.996 55.836 54.840 0.001 0.000 0.749 120 L CB -0.567 41.488 42.059 -0.007 0.000 0.901 120 L HN 0.430 nan 8.230 nan 0.000 0.433 121 A N -0.608 122.210 122.820 -0.004 0.000 1.902 121 A HA -0.284 4.073 4.320 0.060 0.000 0.217 121 A C 2.209 179.889 177.584 0.160 0.000 1.181 121 A CA 1.602 53.679 52.037 0.067 0.000 0.623 121 A CB -0.867 18.072 19.000 -0.102 0.000 0.818 121 A HN 0.468 nan 8.150 nan 0.000 0.443 122 Y N 0.709 121.027 120.300 0.030 0.000 2.114 122 Y HA -0.076 4.509 4.550 0.059 0.000 0.284 122 Y C 2.643 178.615 175.900 0.119 0.000 1.143 122 Y CA 1.278 59.447 58.100 0.114 0.000 1.135 122 Y CB -0.749 37.768 38.460 0.095 0.000 0.980 122 Y HN 0.289 nan 8.280 nan 0.000 0.499 123 A N 0.254 123.048 122.820 -0.043 0.000 1.933 123 A HA -0.242 4.114 4.320 0.060 0.000 0.218 123 A C 2.057 179.551 177.584 -0.149 0.000 1.175 123 A CA 1.949 53.904 52.037 -0.138 0.000 0.628 123 A CB -0.721 18.268 19.000 -0.018 0.000 0.814 123 A HN 0.709 nan 8.150 nan 0.000 0.444 124 Q N -1.138 118.603 119.800 -0.098 0.000 2.435 124 Q HA -0.037 4.339 4.340 0.060 0.000 0.207 124 Q C 1.540 177.466 176.000 -0.123 0.000 0.956 124 Q CA 1.407 57.151 55.803 -0.099 0.000 0.917 124 Q CB -0.045 28.661 28.738 -0.053 0.000 0.997 124 Q HN 0.658 nan 8.270 nan 0.000 0.497 125 T N -0.802 113.648 114.554 -0.173 0.000 3.033 125 T HA 0.035 4.421 4.350 0.060 0.000 0.248 125 T C 0.372 174.687 174.700 -0.643 0.000 1.040 125 T CA 0.504 62.393 62.100 -0.353 0.000 1.133 125 T CB 0.277 68.967 68.868 -0.296 0.000 0.895 125 T HN 0.216 nan 8.240 nan 0.000 0.465 126 H N 0.540 119.469 119.070 -0.234 0.000 2.380 126 H HA 0.275 4.867 4.556 0.060 0.000 0.231 126 H C -2.216 172.962 175.328 -0.249 0.000 1.415 126 H CA -1.917 53.977 56.048 -0.258 0.000 1.433 126 H CB 1.187 30.731 29.762 -0.364 0.000 1.544 126 H HN 0.156 nan 8.280 nan 0.000 0.503 127 P HA -0.180 nan 4.420 nan 0.000 0.215 127 P C 1.195 178.532 177.300 0.063 0.000 1.157 127 P CA 1.379 64.478 63.100 -0.001 0.000 0.868 127 P CB 0.423 32.156 31.700 0.055 0.000 0.788 128 E N -0.918 119.313 120.200 0.052 0.000 2.463 128 E HA -0.122 4.264 4.350 0.060 0.000 0.201 128 E C 1.419 178.047 176.600 0.047 0.000 1.045 128 E CA 0.749 57.180 56.400 0.051 0.000 0.872 128 E CB -0.772 28.939 29.700 0.018 0.000 0.797 128 E HN 0.179 nan 8.360 nan 0.000 0.538 129 R N 0.419 120.947 120.500 0.047 0.000 2.334 129 R HA 0.231 4.607 4.340 0.060 0.000 0.216 129 R C -0.315 176.120 176.300 0.225 0.000 0.905 129 R CA -0.003 56.141 56.100 0.073 0.000 1.064 129 R CB 0.522 30.858 30.300 0.060 0.000 1.046 129 R HN 0.080 nan 8.270 nan 0.000 0.508 130 V N 1.724 121.751 119.914 0.189 0.000 2.384 130 V HA 0.117 4.273 4.120 0.060 0.000 0.287 130 V C 1.295 177.489 176.094 0.166 0.000 1.020 130 V CA -0.248 62.194 62.300 0.238 0.000 0.850 130 V CB 1.782 33.705 31.823 0.167 0.000 0.987 130 V HN 0.186 nan 8.190 nan 0.000 0.436 131 S N 3.100 118.901 115.700 0.169 0.000 2.371 131 S HA 0.124 4.630 4.470 0.060 0.000 0.221 131 S C 0.481 175.090 174.600 0.014 0.000 1.036 131 S CA 0.343 58.605 58.200 0.104 0.000 0.965 131 S CB 0.084 63.355 63.200 0.118 0.000 0.845 131 S HN 0.860 nan 8.310 nan 0.000 0.475 132 E N 0.125 120.293 120.200 -0.052 0.000 2.437 132 E HA 0.582 4.969 4.350 0.060 0.000 0.280 132 E C -1.602 174.898 176.600 -0.166 0.000 1.044 132 E CA -0.928 55.325 56.400 -0.245 0.000 0.826 132 E CB 1.043 30.271 29.700 -0.786 0.000 1.358 132 E HN 0.320 nan 8.360 nan 0.000 0.459 133 M N 0.727 120.224 119.600 -0.171 0.000 2.457 133 M HA 0.476 4.993 4.480 0.060 0.000 0.300 133 M C -1.160 175.131 176.300 -0.014 0.000 1.141 133 M CA -1.134 54.143 55.300 -0.038 0.000 0.901 133 M CB 2.760 35.400 32.600 0.066 0.000 1.687 133 M HN 0.291 nan 8.290 nan 0.000 0.449 134 V N 4.266 124.176 119.914 -0.007 0.000 2.349 134 V HA 0.456 4.612 4.120 0.060 0.000 0.284 134 V C -1.026 174.892 176.094 -0.293 0.000 1.014 134 V CA -0.635 61.633 62.300 -0.053 0.000 0.826 134 V CB 1.414 33.271 31.823 0.057 0.000 1.009 134 V HN 0.556 nan 8.190 nan 0.000 0.431 135 L N 5.236 126.341 121.223 -0.196 0.000 2.329 135 L HA 0.740 5.116 4.340 0.060 0.000 0.279 135 L C 0.009 176.780 176.870 -0.165 0.000 1.014 135 L CA -0.256 54.469 54.840 -0.192 0.000 0.814 135 L CB 1.578 43.593 42.059 -0.073 0.000 1.257 135 L HN 0.540 nan 8.230 nan 0.000 0.424 136 R N 1.711 122.103 120.500 -0.180 0.000 2.621 136 R HA 0.548 4.924 4.340 0.060 0.000 0.284 136 R C -0.178 176.053 176.300 -0.113 0.000 0.998 136 R CA -0.019 55.999 56.100 -0.137 0.000 0.895 136 R CB 1.967 32.160 30.300 -0.178 0.000 1.195 136 R HN 0.693 nan 8.270 nan 0.000 0.450 137 G N 5.366 114.048 108.800 -0.197 0.000 2.367 137 G HA2 -0.227 3.769 3.960 0.060 0.000 0.295 137 G HA3 -0.227 3.769 3.960 0.060 0.000 0.295 137 G C 0.286 175.265 174.900 0.131 0.000 1.019 137 G CA 0.010 44.931 45.100 -0.299 0.000 1.224 137 G HN 0.467 nan 8.290 nan 0.000 0.510 138 I N 0.138 120.920 120.570 0.354 0.000 2.821 138 I HA 0.160 4.366 4.170 0.060 0.000 0.294 138 I C 0.690 177.047 176.117 0.401 0.000 1.210 138 I CA 0.112 61.607 61.300 0.325 0.000 1.430 138 I CB -0.297 37.862 38.000 0.265 0.000 1.356 138 I HN 0.324 nan 8.210 nan 0.000 0.563 139 F N 6.227 126.261 119.950 0.141 0.000 2.612 139 F HA 0.246 4.805 4.527 0.053 0.000 0.332 139 F C 0.840 176.716 175.800 0.126 0.000 1.167 139 F CA -0.587 57.499 58.000 0.144 0.000 0.970 139 F CB 1.571 40.688 39.000 0.194 0.000 1.234 139 F HN 0.577 nan 8.300 nan 0.000 0.453 140 T N 2.387 116.920 114.554 -0.036 0.000 3.054 140 T HA 0.212 4.598 4.350 0.060 0.000 0.255 140 T C 0.964 175.520 174.700 -0.240 0.000 1.035 140 T CA 0.202 62.234 62.100 -0.112 0.000 0.941 140 T CB 0.013 68.880 68.868 -0.002 0.000 1.026 140 T HN 0.748 nan 8.240 nan 0.000 0.533 141 L N -0.051 120.828 121.223 -0.573 0.000 4.291 141 L HA -0.186 4.191 4.340 0.060 0.000 0.413 141 L C 0.503 177.317 176.870 -0.094 0.000 1.162 141 L CA 0.043 54.628 54.840 -0.424 0.000 0.961 141 L CB -1.228 40.709 42.059 -0.205 0.000 2.095 141 L HN 0.388 nan 8.230 nan 0.000 0.838 142 R N 0.340 120.824 120.500 -0.027 0.000 2.738 142 R HA 0.049 4.426 4.340 0.060 0.000 0.268 142 R C 1.367 177.718 176.300 0.085 0.000 1.062 142 R CA 0.049 56.174 56.100 0.041 0.000 1.158 142 R CB 0.436 30.768 30.300 0.054 0.000 1.046 142 R HN 0.100 nan 8.270 nan 0.000 0.493 143 K N 1.719 122.173 120.400 0.090 0.000 2.147 143 K HA -0.232 4.124 4.320 0.060 0.000 0.205 143 K C 1.898 178.601 176.600 0.171 0.000 1.049 143 K CA 1.793 58.153 56.287 0.122 0.000 0.936 143 K CB 0.170 32.725 32.500 0.091 0.000 0.722 143 K HN 0.611 nan 8.250 nan 0.000 0.446 144 Q N -0.725 119.162 119.800 0.145 0.000 2.224 144 Q HA -0.180 4.196 4.340 0.060 0.000 0.203 144 Q C 2.034 178.200 176.000 0.276 0.000 0.970 144 Q CA 1.507 57.419 55.803 0.182 0.000 0.865 144 Q CB -0.345 28.463 28.738 0.116 0.000 0.922 144 Q HN 0.214 nan 8.270 nan 0.000 0.445 145 R N 1.616 122.269 120.500 0.254 0.000 2.093 145 R HA 0.114 4.490 4.340 0.060 0.000 0.224 145 R C 2.242 178.789 176.300 0.412 0.000 1.101 145 R CA 1.298 57.599 56.100 0.335 0.000 0.979 145 R CB -1.274 29.243 30.300 0.362 0.000 0.877 145 R HN 0.371 nan 8.270 nan 0.000 0.441 146 L N -0.622 120.807 121.223 0.344 0.000 2.056 146 L HA -0.081 4.295 4.340 0.060 0.000 0.207 146 L C 2.782 179.864 176.870 0.354 0.000 1.078 146 L CA 1.805 56.842 54.840 0.329 0.000 0.749 146 L CB -0.499 41.698 42.059 0.230 0.000 0.901 146 L HN 0.581 nan 8.230 nan 0.000 0.433 147 H N -0.424 118.788 119.070 0.237 0.000 2.353 147 H HA -0.271 4.321 4.556 0.059 0.000 0.300 147 H C 2.071 177.492 175.328 0.156 0.000 1.090 147 H CA 2.093 58.252 56.048 0.185 0.000 1.327 147 H CB -0.168 29.690 29.762 0.160 0.000 1.383 147 H HN 0.426 nan 8.280 nan 0.000 0.508 148 W N 0.234 121.615 121.300 0.136 0.000 2.335 148 W HA -0.297 4.374 4.660 0.018 0.000 0.311 148 W C 1.093 177.607 176.519 -0.008 0.000 1.213 148 W CA 1.570 58.948 57.345 0.055 0.000 1.274 148 W CB -0.843 28.674 29.460 0.096 0.000 1.148 148 W HN 0.311 nan 8.180 nan 0.000 0.498 149 Y N -0.434 119.676 120.300 -0.318 0.000 2.420 149 Y HA -0.071 4.511 4.550 0.052 0.000 0.292 149 Y C 1.216 176.633 175.900 -0.805 0.000 1.119 149 Y CA 1.309 59.035 58.100 -0.622 0.000 1.229 149 Y CB -0.746 37.406 38.460 -0.512 0.000 1.026 149 Y HN -0.070 nan 8.280 nan 0.000 0.554 150 Y N -1.916 118.264 120.300 -0.201 0.000 2.527 150 Y HA 0.213 4.797 4.550 0.057 0.000 0.247 150 Y C 1.801 177.639 175.900 -0.104 0.000 1.138 150 Y CA -0.045 57.931 58.100 -0.207 0.000 1.228 150 Y CB 0.539 38.960 38.460 -0.066 0.000 1.252 150 Y HN 0.039 nan 8.280 nan 0.000 0.531 151 Q N 0.164 119.811 119.800 -0.254 0.000 2.570 151 Q HA 0.186 4.562 4.340 0.060 0.000 0.222 151 Q C -0.988 174.744 176.000 -0.447 0.000 0.769 151 Q CA 0.813 56.480 55.803 -0.227 0.000 0.934 151 Q CB 1.102 29.639 28.738 -0.335 0.000 1.309 151 Q HN 0.118 nan 8.270 nan 0.000 0.565 152 D N -0.984 118.991 120.400 -0.709 0.000 2.548 152 D HA 0.527 5.203 4.640 0.060 0.000 0.214 152 D C -0.138 175.884 176.300 -0.463 0.000 1.345 152 D CA 0.523 54.201 54.000 -0.537 0.000 0.945 152 D CB 0.814 41.469 40.800 -0.243 0.000 1.499 152 D HN 0.305 nan 8.370 nan 0.000 0.579 153 G N 2.148 110.557 108.800 -0.652 0.000 2.684 153 G HA2 0.241 4.237 3.960 0.060 0.000 0.107 153 G HA3 0.241 4.237 3.960 0.060 0.000 0.107 153 G C 1.117 175.264 174.900 -1.256 0.000 1.201 153 G CA 0.437 45.027 45.100 -0.852 0.000 1.113 153 G HN 0.751 nan 8.290 nan 0.000 0.356 154 A N 1.247 123.031 122.820 -1.726 0.000 2.024 154 A HA 0.085 4.441 4.320 0.060 0.000 0.220 154 A C 2.641 180.191 177.584 -0.057 0.000 1.164 154 A CA 3.264 54.932 52.037 -0.616 0.000 0.643 154 A CB -0.916 17.949 19.000 -0.224 0.000 0.806 154 A HN 1.502 nan 8.150 nan 0.000 0.451 155 S N -0.021 115.366 115.700 -0.521 0.000 2.402 155 S HA -0.220 4.286 4.470 0.060 0.000 0.233 155 S C 1.828 176.297 174.600 -0.218 0.000 1.030 155 S CA 1.421 59.252 58.200 -0.615 0.000 1.003 155 S CB -0.461 61.739 63.200 -1.667 0.000 0.813 155 S HN 0.649 nan 8.310 nan 0.000 0.477 156 R N -0.633 119.720 120.500 -0.245 0.000 2.307 156 R HA 0.245 4.621 4.340 0.060 0.000 0.199 156 R C 0.954 177.047 176.300 -0.345 0.000 1.000 156 R CA 0.691 56.639 56.100 -0.254 0.000 1.023 156 R CB -0.182 29.936 30.300 -0.303 0.000 0.908 156 R HN 0.508 nan 8.270 nan 0.000 0.473 157 F N -1.531 118.337 119.950 -0.137 0.000 2.656 157 F HA 0.157 4.715 4.527 0.051 0.000 0.291 157 F C 0.349 175.788 175.800 -0.602 0.000 1.122 157 F CA 0.319 58.109 58.000 -0.350 0.000 1.427 157 F CB 0.605 39.361 39.000 -0.408 0.000 1.125 157 F HN -0.161 nan 8.300 nan 0.000 0.583 158 F N 0.548 120.617 119.950 0.197 0.000 2.577 158 F HA 0.322 4.882 4.527 0.055 0.000 0.342 158 F C -1.731 174.207 175.800 0.230 0.000 1.479 158 F CA -2.183 55.939 58.000 0.203 0.000 1.110 158 F CB -0.039 39.100 39.000 0.231 0.000 1.306 158 F HN -0.236 nan 8.300 nan 0.000 0.554 159 P HA -0.254 nan 4.420 nan 0.000 0.216 159 P C 1.371 178.805 177.300 0.223 0.000 1.150 159 P CA 1.802 65.020 63.100 0.198 0.000 0.837 159 P CB 0.276 32.022 31.700 0.077 0.000 0.786 160 E N 1.387 121.705 120.200 0.198 0.000 2.208 160 E HA -0.157 4.230 4.350 0.060 0.000 0.193 160 E C 1.609 178.329 176.600 0.200 0.000 0.988 160 E CA 1.120 57.617 56.400 0.162 0.000 0.828 160 E CB -0.459 29.318 29.700 0.127 0.000 0.763 160 E HN 0.287 nan 8.360 nan 0.000 0.478 161 K N 0.036 120.626 120.400 0.316 0.000 2.128 161 K HA -0.001 4.355 4.320 0.060 0.000 0.202 161 K C 2.026 178.835 176.600 0.348 0.000 1.050 161 K CA 0.789 57.286 56.287 0.350 0.000 0.966 161 K CB -0.345 32.426 32.500 0.451 0.000 0.759 161 K HN 0.195 nan 8.250 nan 0.000 0.454 162 W N 2.785 124.162 121.300 0.128 0.000 2.350 162 W HA -0.236 4.468 4.660 0.074 0.000 0.289 162 W C 1.476 177.910 176.519 -0.143 0.000 1.215 162 W CA 1.460 58.675 57.345 -0.216 0.000 1.236 162 W CB 0.190 29.506 29.460 -0.240 0.000 1.130 162 W HN 0.219 nan 8.180 nan 0.000 0.541 163 E N 0.169 120.377 120.200 0.012 0.000 2.160 163 E HA -0.235 4.151 4.350 0.060 0.000 0.195 163 E C 2.257 178.780 176.600 -0.128 0.000 0.991 163 E CA 1.367 57.719 56.400 -0.080 0.000 0.810 163 E CB -0.088 29.624 29.700 0.020 0.000 0.742 163 E HN 0.229 nan 8.360 nan 0.000 0.466 164 R N -0.492 119.966 120.500 -0.070 0.000 2.090 164 R HA -0.060 4.316 4.340 0.060 0.000 0.228 164 R C 2.328 178.561 176.300 -0.111 0.000 1.110 164 R CA 1.053 57.125 56.100 -0.047 0.000 0.973 164 R CB -0.042 30.278 30.300 0.033 0.000 0.869 164 R HN 0.113 nan 8.270 nan 0.000 0.440 165 V N 1.452 121.207 119.914 -0.264 0.000 2.490 165 V HA -0.189 3.967 4.120 0.060 0.000 0.250 165 V C 2.054 177.944 176.094 -0.339 0.000 1.061 165 V CA 1.519 63.600 62.300 -0.365 0.000 1.064 165 V CB -0.282 31.011 31.823 -0.883 0.000 0.670 165 V HN 0.304 nan 8.190 nan 0.000 0.461 166 L N 0.487 121.411 121.223 -0.497 0.000 2.509 166 L HA -0.007 4.369 4.340 0.060 0.000 0.222 166 L C 2.612 179.377 176.870 -0.174 0.000 1.123 166 L CA 0.904 55.533 54.840 -0.352 0.000 0.856 166 L CB -0.597 41.205 42.059 -0.427 0.000 0.985 166 L HN 0.506 nan 8.230 nan 0.000 0.456 167 S N 1.604 117.223 115.700 -0.135 0.000 2.387 167 S HA -0.229 4.277 4.470 0.060 0.000 0.230 167 S C 1.787 176.347 174.600 -0.066 0.000 1.035 167 S CA 1.559 59.712 58.200 -0.078 0.000 1.014 167 S CB -0.767 62.404 63.200 -0.049 0.000 0.836 167 S HN 0.654 nan 8.310 nan 0.000 0.466 168 I N -1.227 119.301 120.570 -0.071 0.000 3.684 168 I HA 0.388 4.595 4.170 0.060 0.000 0.304 168 I C 0.042 176.095 176.117 -0.107 0.000 1.278 168 I CA -0.263 60.986 61.300 -0.085 0.000 1.272 168 I CB -0.275 37.662 38.000 -0.105 0.000 1.029 168 I HN 0.149 nan 8.210 nan 0.000 0.458 169 L N 1.876 123.039 121.223 -0.098 0.000 2.334 169 L HA 0.451 4.827 4.340 0.060 0.000 0.275 169 L C 0.696 177.529 176.870 -0.061 0.000 1.036 169 L CA -0.689 54.098 54.840 -0.087 0.000 0.807 169 L CB 1.726 43.742 42.059 -0.072 0.000 1.231 169 L HN 0.287 nan 8.230 nan 0.000 0.438 170 S N -0.370 115.301 115.700 -0.049 0.000 2.655 170 S HA 0.123 4.629 4.470 0.060 0.000 0.265 170 S C 0.596 175.182 174.600 -0.023 0.000 1.240 170 S CA -0.748 57.432 58.200 -0.033 0.000 0.986 170 S CB 1.172 64.356 63.200 -0.027 0.000 0.985 170 S HN 0.606 nan 8.310 nan 0.000 0.562 171 D N 0.701 121.093 120.400 -0.014 0.000 2.182 171 D HA -0.115 4.561 4.640 0.060 0.000 0.201 171 D C 1.116 177.419 176.300 0.004 0.000 0.986 171 D CA 1.281 55.278 54.000 -0.005 0.000 0.847 171 D CB -0.254 40.546 40.800 -0.001 0.000 0.942 171 D HN 0.588 nan 8.370 nan 0.000 0.467 172 D N 0.917 121.319 120.400 0.003 0.000 2.149 172 D HA -0.090 4.587 4.640 0.060 0.000 0.201 172 D C 1.806 178.115 176.300 0.015 0.000 0.972 172 D CA 0.581 54.587 54.000 0.010 0.000 0.835 172 D CB -0.121 40.682 40.800 0.006 0.000 0.966 172 D HN 0.394 nan 8.370 nan 0.000 0.476 173 E N 0.619 120.822 120.200 0.005 0.000 2.268 173 E HA -0.078 4.309 4.350 0.060 0.000 0.195 173 E C 1.850 178.469 176.600 0.031 0.000 0.995 173 E CA 0.343 56.749 56.400 0.011 0.000 0.836 173 E CB 0.025 29.716 29.700 -0.015 0.000 0.763 173 E HN 0.225 nan 8.360 nan 0.000 0.491 174 R N 0.766 121.279 120.500 0.022 0.000 2.316 174 R HA -0.021 4.356 4.340 0.060 0.000 0.202 174 R C 1.658 178.000 176.300 0.070 0.000 1.029 174 R CA 0.582 56.702 56.100 0.033 0.000 1.018 174 R CB 0.028 30.334 30.300 0.010 0.000 0.888 174 R HN 0.057 nan 8.270 nan 0.000 0.471 175 K N -0.033 120.408 120.400 0.067 0.000 2.365 175 K HA -0.024 4.332 4.320 0.060 0.000 0.197 175 K C 0.256 176.918 176.600 0.104 0.000 1.042 175 K CA 0.571 56.908 56.287 0.083 0.000 0.987 175 K CB 0.354 32.893 32.500 0.065 0.000 0.779 175 K HN -0.056 nan 8.250 nan 0.000 0.484 176 D N 0.320 120.782 120.400 0.104 0.000 2.472 176 D HA 0.061 4.737 4.640 0.060 0.000 0.248 176 D C 0.619 177.008 176.300 0.147 0.000 1.271 176 D CA -0.155 53.919 54.000 0.125 0.000 0.888 176 D CB 1.058 41.917 40.800 0.099 0.000 1.337 176 D HN -0.280 nan 8.370 nan 0.000 0.526 177 V N 3.072 123.097 119.914 0.185 0.000 2.332 177 V HA -0.221 3.936 4.120 0.060 0.000 0.248 177 V C 2.565 178.859 176.094 0.333 0.000 1.055 177 V CA 1.356 63.802 62.300 0.244 0.000 1.038 177 V CB -0.358 31.593 31.823 0.214 0.000 0.651 177 V HN 0.594 nan 8.190 nan 0.000 0.450 178 I N 0.503 121.247 120.570 0.290 0.000 2.127 178 I HA -0.289 3.917 4.170 0.060 0.000 0.241 178 I C 2.677 178.903 176.117 0.182 0.000 1.075 178 I CA 1.758 63.230 61.300 0.286 0.000 1.334 178 I CB -0.637 37.508 38.000 0.240 0.000 1.040 178 I HN 0.310 nan 8.210 nan 0.000 0.405 179 A N 0.574 123.472 122.820 0.130 0.000 1.933 179 A HA -0.118 4.238 4.320 0.060 0.000 0.218 179 A C 2.526 180.147 177.584 0.062 0.000 1.175 179 A CA 1.744 53.820 52.037 0.066 0.000 0.628 179 A CB -0.758 18.270 19.000 0.048 0.000 0.814 179 A HN 0.451 nan 8.150 nan 0.000 0.444 180 A N -1.516 121.364 122.820 0.099 0.000 1.902 180 A HA -0.076 4.280 4.320 0.060 0.000 0.217 180 A C 2.078 179.656 177.584 -0.009 0.000 1.181 180 A CA 1.535 53.597 52.037 0.042 0.000 0.623 180 A CB -0.759 18.272 19.000 0.053 0.000 0.818 180 A HN 0.556 nan 8.150 nan 0.000 0.443 181 Y N -0.429 119.871 120.300 -0.001 0.000 2.314 181 Y HA -0.120 4.466 4.550 0.060 0.000 0.293 181 Y C 2.517 178.333 175.900 -0.140 0.000 1.129 181 Y CA 1.641 59.711 58.100 -0.051 0.000 1.201 181 Y CB -0.188 38.269 38.460 -0.006 0.000 0.999 181 Y HN 0.357 nan 8.280 nan 0.000 0.541 182 R N 0.458 120.957 120.500 -0.002 0.000 2.105 182 R HA -0.160 4.216 4.340 0.060 0.000 0.239 182 R C 1.925 178.191 176.300 -0.057 0.000 1.135 182 R CA 1.610 57.673 56.100 -0.062 0.000 0.967 182 R CB -0.457 29.817 30.300 -0.045 0.000 0.861 182 R HN 0.184 nan 8.270 nan 0.000 0.442 183 Q N 0.299 120.069 119.800 -0.051 0.000 2.079 183 Q HA -0.085 4.291 4.340 0.060 0.000 0.200 183 Q C 2.177 178.132 176.000 -0.074 0.000 0.974 183 Q CA 1.714 57.484 55.803 -0.055 0.000 0.840 183 Q CB -0.180 28.527 28.738 -0.052 0.000 0.898 183 Q HN 0.438 nan 8.270 nan 0.000 0.430 184 R N -0.019 120.414 120.500 -0.113 0.000 2.090 184 R HA 0.045 4.421 4.340 0.060 0.000 0.228 184 R C 2.358 178.600 176.300 -0.096 0.000 1.110 184 R CA 0.583 56.607 56.100 -0.127 0.000 0.973 184 R CB -0.195 29.973 30.300 -0.219 0.000 0.869 184 R HN 0.179 nan 8.270 nan 0.000 0.440 185 L N 0.607 121.771 121.223 -0.099 0.000 2.465 185 L HA -0.049 4.327 4.340 0.060 0.000 0.224 185 L C 1.427 178.253 176.870 -0.075 0.000 1.145 185 L CA 1.041 55.825 54.840 -0.094 0.000 0.834 185 L CB -0.131 41.837 42.059 -0.153 0.000 0.944 185 L HN 0.307 nan 8.230 nan 0.000 0.451 186 T N -4.795 109.723 114.554 -0.060 0.000 3.252 186 T HA 0.171 4.557 4.350 0.060 0.000 0.286 186 T C 0.588 175.268 174.700 -0.033 0.000 1.013 186 T CA -0.166 61.910 62.100 -0.041 0.000 0.914 186 T CB 0.032 68.885 68.868 -0.023 0.000 1.131 186 T HN 0.168 nan 8.240 nan 0.000 0.529 187 S N 0.496 116.174 115.700 -0.038 0.000 2.645 187 S HA 0.690 5.196 4.470 0.060 0.000 0.266 187 S C 1.671 176.257 174.600 -0.024 0.000 1.258 187 S CA -0.249 57.933 58.200 -0.031 0.000 0.990 187 S CB 1.078 64.256 63.200 -0.037 0.000 0.967 187 S HN 0.426 nan 8.310 nan 0.000 0.556 188 A N 0.098 122.907 122.820 -0.019 0.000 2.119 188 A HA 0.129 4.485 4.320 0.060 0.000 0.216 188 A C 0.878 178.454 177.584 -0.013 0.000 1.152 188 A CA 0.753 52.782 52.037 -0.015 0.000 0.708 188 A CB -0.650 18.342 19.000 -0.012 0.000 0.805 188 A HN 0.844 nan 8.150 nan 0.000 0.460 189 D N 0.214 120.604 120.400 -0.016 0.000 2.365 189 D HA 0.188 4.864 4.640 0.060 0.000 0.237 189 D C -1.423 174.870 176.300 -0.012 0.000 1.190 189 D CA -2.253 51.739 54.000 -0.013 0.000 0.867 189 D CB 1.195 41.985 40.800 -0.016 0.000 1.050 189 D HN 0.119 nan 8.370 nan 0.000 0.491 190 P HA -0.171 nan 4.420 nan 0.000 0.220 190 P C 0.965 178.269 177.300 0.005 0.000 1.148 190 P CA 0.875 63.975 63.100 0.001 0.000 0.803 190 P CB 0.545 32.249 31.700 0.006 0.000 0.782 191 Q N -0.345 119.456 119.800 0.003 0.000 2.172 191 Q HA -0.024 4.352 4.340 0.060 0.000 0.200 191 Q C 2.344 178.345 176.000 0.001 0.000 0.964 191 Q CA 0.842 56.648 55.803 0.006 0.000 0.855 191 Q CB -1.064 27.675 28.738 0.003 0.000 0.918 191 Q HN 0.218 nan 8.270 nan 0.000 0.444 192 V N 1.235 121.142 119.914 -0.012 0.000 2.379 192 V HA -0.243 3.913 4.120 0.060 0.000 0.245 192 V C 2.338 178.415 176.094 -0.029 0.000 1.044 192 V CA 1.561 63.845 62.300 -0.027 0.000 1.036 192 V CB -0.440 31.360 31.823 -0.039 0.000 0.664 192 V HN 0.358 nan 8.190 nan 0.000 0.453 193 Q N -0.753 119.035 119.800 -0.019 0.000 2.050 193 Q HA -0.238 4.138 4.340 0.060 0.000 0.202 193 Q C 2.294 178.304 176.000 0.016 0.000 0.980 193 Q CA 1.774 57.568 55.803 -0.015 0.000 0.840 193 Q CB -0.325 28.405 28.738 -0.013 0.000 0.898 193 Q HN 0.468 nan 8.270 nan 0.000 0.424 194 L N 1.292 122.534 121.223 0.032 0.000 2.046 194 L HA -0.203 4.173 4.340 0.060 0.000 0.208 194 L C 2.232 179.150 176.870 0.080 0.000 1.077 194 L CA 1.925 56.802 54.840 0.063 0.000 0.747 194 L CB -0.541 41.552 42.059 0.057 0.000 0.896 194 L HN 0.245 nan 8.230 nan 0.000 0.432 195 E N -0.743 119.489 120.200 0.053 0.000 2.118 195 E HA -0.244 4.143 4.350 0.060 0.000 0.195 195 E C 1.976 178.633 176.600 0.095 0.000 0.992 195 E CA 1.250 57.686 56.400 0.060 0.000 0.804 195 E CB -0.112 29.600 29.700 0.020 0.000 0.741 195 E HN 0.580 nan 8.360 nan 0.000 0.458 196 A N 0.904 123.766 122.820 0.070 0.000 1.970 196 A HA 0.122 4.478 4.320 0.060 0.000 0.216 196 A C 2.345 180.137 177.584 0.347 0.000 1.170 196 A CA 1.232 53.354 52.037 0.142 0.000 0.645 196 A CB -0.491 18.463 19.000 -0.077 0.000 0.816 196 A HN 0.402 nan 8.150 nan 0.000 0.447 197 A N 0.250 123.200 122.820 0.217 0.000 1.902 197 A HA -0.164 4.192 4.320 0.060 0.000 0.217 197 A C 2.115 179.906 177.584 0.346 0.000 1.181 197 A CA 1.797 53.978 52.037 0.239 0.000 0.623 197 A CB -0.423 18.663 19.000 0.143 0.000 0.818 197 A HN 0.507 nan 8.150 nan 0.000 0.443 198 K N -0.429 120.141 120.400 0.283 0.000 2.026 198 K HA -0.074 4.282 4.320 0.060 0.000 0.208 198 K C 1.938 178.735 176.600 0.327 0.000 1.048 198 K CA 1.495 57.955 56.287 0.288 0.000 0.929 198 K CB -0.442 32.181 32.500 0.205 0.000 0.713 198 K HN 0.477 nan 8.250 nan 0.000 0.439 199 L N 0.021 121.440 121.223 0.327 0.000 2.017 199 L HA -0.209 4.167 4.340 0.060 0.000 0.208 199 L C 2.525 179.610 176.870 0.360 0.000 1.073 199 L CA 1.137 56.166 54.840 0.314 0.000 0.745 199 L CB -0.575 41.680 42.059 0.326 0.000 0.894 199 L HN 0.493 nan 8.230 nan 0.000 0.432 200 W N 0.905 122.335 121.300 0.217 0.000 2.358 200 W HA -0.184 4.512 4.660 0.061 0.000 0.303 200 W C 2.415 179.150 176.519 0.361 0.000 1.208 200 W CA 1.848 59.273 57.345 0.133 0.000 1.274 200 W CB -0.222 29.270 29.460 0.052 0.000 1.138 200 W HN 0.110 nan 8.180 nan 0.000 0.515 201 S N 0.637 116.772 115.700 0.725 0.000 2.355 201 S HA -0.155 4.351 4.470 0.060 0.000 0.222 201 S C 1.852 176.763 174.600 0.519 0.000 1.031 201 S CA 1.539 60.215 58.200 0.794 0.000 0.993 201 S CB -0.637 63.039 63.200 0.792 0.000 0.859 201 S HN 0.085 nan 8.310 nan 0.000 0.453 202 V N 1.849 121.984 119.914 0.369 0.000 2.594 202 V HA -0.160 3.996 4.120 0.060 0.000 0.253 202 V C 1.885 178.011 176.094 0.052 0.000 1.069 202 V CA 1.300 63.706 62.300 0.176 0.000 1.082 202 V CB -0.731 31.200 31.823 0.180 0.000 0.680 202 V HN 0.721 nan 8.190 nan 0.000 0.469 203 W N 1.502 122.767 121.300 -0.058 0.000 2.335 203 W HA -0.255 4.438 4.660 0.055 0.000 0.311 203 W C 2.241 178.602 176.519 -0.264 0.000 1.213 203 W CA 2.151 59.387 57.345 -0.182 0.000 1.274 203 W CB -0.029 29.287 29.460 -0.241 0.000 1.148 203 W HN 0.417 nan 8.180 nan 0.000 0.498 204 E N 0.086 120.081 120.200 -0.341 0.000 2.072 204 E HA -0.087 4.299 4.350 0.060 0.000 0.190 204 E C 2.470 178.739 176.600 -0.552 0.000 0.982 204 E CA 1.589 57.770 56.400 -0.366 0.000 0.803 204 E CB -0.800 29.024 29.700 0.207 0.000 0.755 204 E HN 0.242 nan 8.360 nan 0.000 0.453 205 G N 0.662 108.939 108.800 -0.870 0.000 2.450 205 G HA2 -0.265 3.731 3.960 0.060 0.000 0.220 205 G HA3 -0.265 3.731 3.960 0.060 0.000 0.220 205 G C 1.196 175.638 174.900 -0.763 0.000 1.130 205 G CA 0.801 44.946 45.100 -1.592 0.000 0.760 205 G HN 0.325 nan 8.290 nan 0.000 0.557 206 E N -0.292 119.573 120.200 -0.559 0.000 2.489 206 E HA 0.024 4.410 4.350 0.060 0.000 0.193 206 E C 1.704 177.953 176.600 -0.585 0.000 1.057 206 E CA 0.849 56.987 56.400 -0.436 0.000 0.866 206 E CB 0.268 29.786 29.700 -0.304 0.000 0.916 206 E HN 0.547 nan 8.360 nan 0.000 0.500 207 T N -3.095 111.009 114.554 -0.750 0.000 3.145 207 T HA 0.152 4.538 4.350 0.060 0.000 0.281 207 T C 1.083 175.522 174.700 -0.434 0.000 1.003 207 T CA -0.310 61.251 62.100 -0.899 0.000 0.901 207 T CB 0.648 68.641 68.868 -1.458 0.000 1.112 207 T HN -0.013 nan 8.240 nan 0.000 0.535 208 V N 2.586 122.322 119.914 -0.296 0.000 3.647 208 V HA 0.334 4.490 4.120 0.060 0.000 0.279 208 V C 0.529 176.612 176.094 -0.019 0.000 1.314 208 V CA 1.229 63.474 62.300 -0.091 0.000 1.125 208 V CB -0.256 31.564 31.823 -0.006 0.000 0.907 208 V HN 0.838 nan 8.190 nan 0.000 0.434 209 T N -3.656 110.860 114.554 -0.064 0.000 2.893 209 T HA 0.416 4.802 4.350 0.060 0.000 0.291 209 T C 0.494 175.194 174.700 -0.000 0.000 1.028 209 T CA -0.239 61.843 62.100 -0.031 0.000 0.995 209 T CB 2.064 70.900 68.868 -0.053 0.000 1.051 209 T HN -0.026 nan 8.240 nan 0.000 0.470 210 L N 1.591 122.820 121.223 0.010 0.000 1.989 210 L HA 0.220 4.597 4.340 0.060 0.000 0.211 210 L C 0.565 177.441 176.870 0.009 0.000 1.071 210 L CA 1.687 56.537 54.840 0.017 0.000 0.749 210 L CB -0.393 41.666 42.059 -0.001 0.000 0.890 210 L HN 0.642 nan 8.230 nan 0.000 0.431 211 L N -0.004 121.213 121.223 -0.010 0.000 2.352 211 L HA 0.390 4.766 4.340 0.060 0.000 0.269 211 L C -2.047 174.817 176.870 -0.010 0.000 1.034 211 L CA -2.214 52.620 54.840 -0.009 0.000 0.806 211 L CB 0.699 42.744 42.059 -0.023 0.000 1.244 211 L HN -0.007 nan 8.230 nan 0.000 0.447 212 P HA 0.096 nan 4.420 nan 0.000 0.271 212 P C -1.124 176.160 177.300 -0.026 0.000 1.218 212 P CA -0.235 62.858 63.100 -0.013 0.000 0.780 212 P CB 1.141 32.844 31.700 0.005 0.000 0.901 213 S N 1.329 117.007 115.700 -0.037 0.000 2.549 213 S HA 0.431 4.937 4.470 0.060 0.000 0.280 213 S C 0.891 175.475 174.600 -0.026 0.000 1.109 213 S CA -0.985 57.195 58.200 -0.034 0.000 0.905 213 S CB 2.270 65.445 63.200 -0.041 0.000 1.081 213 S HN 0.315 nan 8.310 nan 0.000 0.477 214 R N 1.210 121.700 120.500 -0.016 0.000 2.096 214 R HA -0.074 4.302 4.340 0.060 0.000 0.235 214 R C 2.030 178.331 176.300 0.002 0.000 1.127 214 R CA 1.481 57.578 56.100 -0.006 0.000 0.968 214 R CB -0.352 29.945 30.300 -0.006 0.000 0.861 214 R HN 0.919 nan 8.270 nan 0.000 0.440 215 E N 1.471 121.672 120.200 0.001 0.000 2.284 215 E HA -0.226 4.160 4.350 0.060 0.000 0.200 215 E C 1.586 178.234 176.600 0.079 0.000 1.008 215 E CA 1.559 57.973 56.400 0.023 0.000 0.829 215 E CB 0.024 29.733 29.700 0.014 0.000 0.744 215 E HN 0.371 nan 8.360 nan 0.000 0.491 216 S N -0.110 115.612 115.700 0.037 0.000 2.442 216 S HA -0.081 4.425 4.470 0.060 0.000 0.236 216 S C 2.071 176.742 174.600 0.118 0.000 1.007 216 S CA 0.818 59.023 58.200 0.008 0.000 0.965 216 S CB -0.163 62.953 63.200 -0.140 0.000 0.773 216 S HN 0.403 nan 8.310 nan 0.000 0.504 217 A N 2.123 124.993 122.820 0.085 0.000 2.067 217 A HA 0.016 4.373 4.320 0.060 0.000 0.219 217 A C 2.426 180.071 177.584 0.102 0.000 1.158 217 A CA 1.535 53.625 52.037 0.088 0.000 0.661 217 A CB -1.116 17.913 19.000 0.049 0.000 0.801 217 A HN 0.862 nan 8.150 nan 0.000 0.452 218 S N -1.210 114.536 115.700 0.076 0.000 2.474 218 S HA -0.067 4.439 4.470 0.060 0.000 0.235 218 S C 1.297 175.803 174.600 -0.157 0.000 0.997 218 S CA 0.854 59.013 58.200 -0.068 0.000 0.949 218 S CB -0.746 62.346 63.200 -0.180 0.000 0.766 218 S HN 0.361 nan 8.310 nan 0.000 0.517 219 F N 2.226 122.083 119.950 -0.155 0.000 2.748 219 F HA 0.311 4.875 4.527 0.061 0.000 0.299 219 F C 2.287 178.201 175.800 0.191 0.000 1.154 219 F CA 0.220 58.205 58.000 -0.025 0.000 1.446 219 F CB -0.458 38.570 39.000 0.047 0.000 1.112 219 F HN 0.420 nan 8.300 nan 0.000 0.584 220 G N -0.938 108.024 108.800 0.270 0.000 2.887 220 G HA2 -0.011 3.985 3.960 0.060 0.000 0.211 220 G HA3 -0.011 3.985 3.960 0.060 0.000 0.211 220 G C 0.372 175.389 174.900 0.195 0.000 1.152 220 G CA -0.278 44.964 45.100 0.236 0.000 0.769 220 G HN 0.215 nan 8.290 nan 0.000 0.541 221 E N 1.481 121.776 120.200 0.158 0.000 2.480 221 E HA 0.010 4.396 4.350 0.060 0.000 0.258 221 E C 0.384 177.094 176.600 0.185 0.000 0.984 221 E CA -0.306 56.172 56.400 0.130 0.000 0.930 221 E CB 0.754 30.499 29.700 0.074 0.000 0.936 221 E HN 0.126 nan 8.360 nan 0.000 0.466 222 D N 3.563 124.044 120.400 0.134 0.000 2.230 222 D HA -0.247 4.429 4.640 0.060 0.000 0.189 222 D C 1.105 177.497 176.300 0.153 0.000 1.006 222 D CA 1.546 55.622 54.000 0.128 0.000 0.853 222 D CB -0.083 40.765 40.800 0.080 0.000 0.959 222 D HN 0.501 nan 8.370 nan 0.000 0.449 223 D N -0.596 119.880 120.400 0.127 0.000 2.092 223 D HA -0.163 4.513 4.640 0.060 0.000 0.193 223 D C 2.041 178.519 176.300 0.298 0.000 0.994 223 D CA 0.656 54.742 54.000 0.143 0.000 0.828 223 D CB -0.584 40.208 40.800 -0.015 0.000 0.963 223 D HN 0.227 nan 8.370 nan 0.000 0.450 224 F N 1.859 121.881 119.950 0.121 0.000 2.075 224 F HA -0.172 4.391 4.527 0.059 0.000 0.297 224 F C 2.315 178.206 175.800 0.151 0.000 1.113 224 F CA 1.869 59.926 58.000 0.095 0.000 1.218 224 F CB -0.293 38.674 39.000 -0.055 0.000 0.984 224 F HN -0.068 nan 8.300 nan 0.000 0.472 225 A N 0.444 123.411 122.820 0.246 0.000 1.908 225 A HA -0.188 4.168 4.320 0.060 0.000 0.218 225 A C 2.123 179.788 177.584 0.135 0.000 1.181 225 A CA 1.821 53.997 52.037 0.231 0.000 0.627 225 A CB -1.309 17.887 19.000 0.326 0.000 0.818 225 A HN 0.535 nan 8.150 nan 0.000 0.445 226 L N -0.361 120.933 121.223 0.118 0.000 1.994 226 L HA -0.085 4.291 4.340 0.060 0.000 0.208 226 L C 2.732 179.581 176.870 -0.035 0.000 1.071 226 L CA 2.339 57.222 54.840 0.071 0.000 0.745 226 L CB -0.740 41.398 42.059 0.132 0.000 0.892 226 L HN 0.341 nan 8.230 nan 0.000 0.431 227 A N -1.427 121.333 122.820 -0.100 0.000 1.897 227 A HA -0.205 4.152 4.320 0.060 0.000 0.215 227 A C 2.295 179.756 177.584 -0.206 0.000 1.181 227 A CA 1.555 53.433 52.037 -0.264 0.000 0.620 227 A CB -1.106 17.615 19.000 -0.465 0.000 0.821 227 A HN 0.516 nan 8.150 nan 0.000 0.443 228 F N 0.829 120.532 119.950 -0.412 0.000 2.046 228 F HA -0.146 4.417 4.527 0.060 0.000 0.297 228 F C 2.639 178.337 175.800 -0.170 0.000 1.123 228 F CA 1.664 59.431 58.000 -0.389 0.000 1.199 228 F CB -0.248 38.320 39.000 -0.720 0.000 0.972 228 F HN 0.269 nan 8.300 nan 0.000 0.474 229 A N 0.579 123.365 122.820 -0.056 0.000 1.877 229 A HA -0.206 4.150 4.320 0.060 0.000 0.216 229 A C 2.250 179.511 177.584 -0.538 0.000 1.186 229 A CA 1.858 53.700 52.037 -0.326 0.000 0.620 229 A CB -0.812 18.112 19.000 -0.127 0.000 0.822 229 A HN 0.458 nan 8.150 nan 0.000 0.443 230 R N -0.528 119.778 120.500 -0.322 0.000 2.080 230 R HA -0.095 4.281 4.340 0.060 0.000 0.236 230 R C 2.093 178.236 176.300 -0.261 0.000 1.137 230 R CA 1.771 57.705 56.100 -0.277 0.000 0.943 230 R CB -0.583 29.604 30.300 -0.189 0.000 0.846 230 R HN 0.584 nan 8.270 nan 0.000 0.431 231 I N 0.656 121.068 120.570 -0.264 0.000 2.179 231 I HA -0.240 3.967 4.170 0.060 0.000 0.242 231 I C 2.369 178.290 176.117 -0.327 0.000 1.088 231 I CA 1.349 62.526 61.300 -0.205 0.000 1.357 231 I CB -0.384 37.467 38.000 -0.248 0.000 1.051 231 I HN 0.254 nan 8.210 nan 0.000 0.409 232 E N 0.869 120.728 120.200 -0.569 0.000 2.038 232 E HA -0.278 4.108 4.350 0.060 0.000 0.195 232 E C 2.021 178.056 176.600 -0.941 0.000 1.000 232 E CA 1.414 57.316 56.400 -0.829 0.000 0.803 232 E CB -0.238 29.155 29.700 -0.511 0.000 0.750 232 E HN 0.409 nan 8.360 nan 0.000 0.448 233 N N 0.475 118.762 118.700 -0.688 0.000 2.166 233 N HA -0.219 4.557 4.740 0.060 0.000 0.186 233 N C 1.894 177.256 175.510 -0.247 0.000 1.019 233 N CA 1.160 53.862 53.050 -0.581 0.000 0.856 233 N CB -0.215 37.744 38.487 -0.879 0.000 0.993 233 N HN 0.359 nan 8.380 nan 0.000 0.426 234 H N -0.820 118.106 119.070 -0.241 0.000 2.353 234 H HA -0.146 4.446 4.556 0.061 0.000 0.300 234 H C 1.282 176.632 175.328 0.037 0.000 1.090 234 H CA 1.504 57.533 56.048 -0.032 0.000 1.327 234 H CB -0.081 29.685 29.762 0.007 0.000 1.383 234 H HN 0.259 nan 8.280 nan 0.000 0.508 235 Y N -0.249 119.893 120.300 -0.263 0.000 2.263 235 Y HA -0.153 4.432 4.550 0.058 0.000 0.292 235 Y C 2.315 178.161 175.900 -0.089 0.000 1.130 235 Y CA 0.972 58.919 58.100 -0.255 0.000 1.179 235 Y CB -0.308 37.943 38.460 -0.348 0.000 0.998 235 Y HN 0.190 nan 8.280 nan 0.000 0.532 236 F N -1.119 118.880 119.950 0.082 0.000 2.293 236 F HA -0.102 4.466 4.527 0.069 0.000 0.297 236 F C 2.399 178.175 175.800 -0.040 0.000 1.089 236 F CA 1.011 59.059 58.000 0.080 0.000 1.377 236 F CB -1.637 37.460 39.000 0.161 0.000 1.051 236 F HN -0.121 nan 8.300 nan 0.000 0.511 237 T N -1.293 113.283 114.554 0.037 0.000 2.759 237 T HA -0.212 4.174 4.350 0.060 0.000 0.269 237 T C 1.036 175.512 174.700 -0.374 0.000 1.042 237 T CA 1.678 63.680 62.100 -0.163 0.000 1.140 237 T CB -0.477 68.235 68.868 -0.261 0.000 0.864 237 T HN 0.318 nan 8.240 nan 0.000 0.455 238 H N 0.801 119.626 119.070 -0.408 0.000 2.537 238 H HA 0.364 4.956 4.556 0.061 0.000 0.295 238 H C 0.233 175.285 175.328 -0.459 0.000 1.054 238 H CA -0.409 55.283 56.048 -0.593 0.000 1.156 238 H CB -0.158 28.815 29.762 -1.315 0.000 1.468 238 H HN -0.051 nan 8.280 nan 0.000 0.551 239 L N 0.572 121.731 121.223 -0.106 0.000 3.739 239 L HA -0.229 4.147 4.340 0.060 0.000 0.442 239 L C 1.518 178.411 176.870 0.038 0.000 1.241 239 L CA 1.263 56.111 54.840 0.014 0.000 0.819 239 L CB -2.392 39.679 42.059 0.021 0.000 1.679 239 L HN 0.792 nan 8.230 nan 0.000 0.889 240 G N -0.812 108.019 108.800 0.052 0.000 2.200 240 G HA2 -0.373 3.623 3.960 0.060 0.000 0.267 240 G HA3 -0.373 3.623 3.960 0.060 0.000 0.267 240 G C 0.711 175.784 174.900 0.288 0.000 0.993 240 G CA 0.306 45.559 45.100 0.254 0.000 0.701 240 G HN 0.807 nan 8.290 nan 0.000 0.524 241 F N -2.669 117.359 119.950 0.131 0.000 3.074 241 F HA -0.205 4.360 4.527 0.064 0.000 0.289 241 F C 1.148 177.177 175.800 0.381 0.000 0.863 241 F CA 0.841 58.956 58.000 0.193 0.000 1.121 241 F CB -1.909 37.158 39.000 0.112 0.000 1.169 241 F HN 0.375 nan 8.300 nan 0.000 0.570 242 L N 0.113 121.563 121.223 0.378 0.000 2.399 242 L HA 0.257 4.633 4.340 0.060 0.000 0.265 242 L C 1.633 178.654 176.870 0.251 0.000 1.089 242 L CA -0.547 54.516 54.840 0.371 0.000 0.802 242 L CB 0.868 43.074 42.059 0.245 0.000 1.180 242 L HN 0.106 nan 8.230 nan 0.000 0.454 243 E N 0.355 120.673 120.200 0.197 0.000 2.112 243 E HA -0.056 4.330 4.350 0.060 0.000 0.190 243 E C 0.265 176.914 176.600 0.082 0.000 0.979 243 E CA 0.852 57.317 56.400 0.107 0.000 0.814 243 E CB 0.292 30.021 29.700 0.049 0.000 0.762 243 E HN 0.685 nan 8.360 nan 0.000 0.460 244 S N -0.612 115.138 115.700 0.084 0.000 2.632 244 S HA 0.196 4.702 4.470 0.060 0.000 0.289 244 S C 0.234 174.874 174.600 0.067 0.000 1.115 244 S CA -0.773 57.463 58.200 0.061 0.000 0.889 244 S CB 2.114 65.340 63.200 0.042 0.000 1.116 244 S HN -0.066 nan 8.310 nan 0.000 0.486 245 D N 0.873 121.305 120.400 0.052 0.000 2.116 245 D HA -0.172 4.505 4.640 0.060 0.000 0.193 245 D C 0.774 177.101 176.300 0.046 0.000 0.998 245 D CA 2.167 56.197 54.000 0.050 0.000 0.836 245 D CB -0.107 40.718 40.800 0.042 0.000 0.951 245 D HN 0.744 nan 8.370 nan 0.000 0.449 246 D N -0.282 120.141 120.400 0.039 0.000 2.587 246 D HA -0.009 4.667 4.640 0.060 0.000 0.233 246 D C 1.377 177.696 176.300 0.032 0.000 1.213 246 D CA -0.145 53.874 54.000 0.031 0.000 0.827 246 D CB -0.403 40.411 40.800 0.023 0.000 1.006 246 D HN 0.369 nan 8.370 nan 0.000 0.490 247 Q N 0.493 120.323 119.800 0.050 0.000 2.077 247 Q HA -0.181 4.196 4.340 0.060 0.000 0.206 247 Q C 1.802 177.828 176.000 0.043 0.000 0.989 247 Q CA 1.389 57.227 55.803 0.057 0.000 0.853 247 Q CB -0.033 28.770 28.738 0.108 0.000 0.907 247 Q HN 0.413 nan 8.270 nan 0.000 0.418 248 L N 0.153 121.404 121.223 0.047 0.000 2.083 248 L HA -0.210 4.166 4.340 0.060 0.000 0.209 248 L C 2.440 179.307 176.870 -0.005 0.000 1.083 248 L CA 0.872 55.726 54.840 0.024 0.000 0.752 248 L CB -0.339 41.731 42.059 0.019 0.000 0.899 248 L HN 0.336 nan 8.230 nan 0.000 0.433 249 L N -0.788 120.436 121.223 0.002 0.000 2.179 249 L HA -0.119 4.257 4.340 0.060 0.000 0.208 249 L C 2.749 179.601 176.870 -0.030 0.000 1.096 249 L CA 0.731 55.566 54.840 -0.008 0.000 0.779 249 L CB -0.315 41.748 42.059 0.007 0.000 0.922 249 L HN 0.204 nan 8.230 nan 0.000 0.443 250 R N 0.149 120.637 120.500 -0.020 0.000 2.148 250 R HA -0.070 4.306 4.340 0.060 0.000 0.223 250 R C 1.144 177.414 176.300 -0.051 0.000 1.088 250 R CA 0.923 57.006 56.100 -0.029 0.000 0.985 250 R CB 0.136 30.429 30.300 -0.012 0.000 0.880 250 R HN 0.341 nan 8.270 nan 0.000 0.451 251 N N 0.106 118.771 118.700 -0.057 0.000 2.268 251 N HA -0.003 4.773 4.740 0.060 0.000 0.204 251 N C 1.116 176.537 175.510 -0.149 0.000 1.124 251 N CA 0.112 53.112 53.050 -0.083 0.000 0.838 251 N CB 0.812 39.265 38.487 -0.058 0.000 0.994 251 N HN 0.008 nan 8.380 nan 0.000 0.489 252 V N 1.775 121.581 119.914 -0.181 0.000 2.392 252 V HA -0.162 3.994 4.120 0.060 0.000 0.249 252 V C -0.611 175.258 176.094 -0.376 0.000 1.059 252 V CA 1.677 63.779 62.300 -0.331 0.000 1.051 252 V CB -1.176 30.473 31.823 -0.290 0.000 0.658 252 V HN 0.183 nan 8.190 nan 0.000 0.455 253 P HA -0.155 nan 4.420 nan 0.000 0.217 253 P C 1.555 178.758 177.300 -0.162 0.000 1.148 253 P CA 1.196 64.189 63.100 -0.178 0.000 0.828 253 P CB -0.100 31.537 31.700 -0.105 0.000 0.783 254 L N -1.347 119.777 121.223 -0.165 0.000 2.362 254 L HA -0.067 4.309 4.340 0.060 0.000 0.219 254 L C 1.933 178.713 176.870 -0.150 0.000 1.134 254 L CA 1.540 56.314 54.840 -0.109 0.000 0.807 254 L CB -0.985 41.010 42.059 -0.107 0.000 0.927 254 L HN 0.124 nan 8.230 nan 0.000 0.447 255 I N -6.157 114.187 120.570 -0.375 0.000 4.102 255 I HA 0.220 4.426 4.170 0.060 0.000 0.325 255 I C 1.768 177.428 176.117 -0.763 0.000 1.471 255 I CA -0.201 60.742 61.300 -0.595 0.000 1.133 255 I CB -0.005 37.664 38.000 -0.552 0.000 1.184 255 I HN -0.105 nan 8.210 nan 0.000 0.451 256 R N 1.404 121.537 120.500 -0.611 0.000 2.193 256 R HA -0.139 4.237 4.340 0.060 0.000 0.229 256 R C 1.835 178.162 176.300 0.044 0.000 1.110 256 R CA 2.008 57.861 56.100 -0.412 0.000 0.988 256 R CB -0.542 29.625 30.300 -0.222 0.000 0.871 256 R HN 0.750 nan 8.270 nan 0.000 0.458 257 H N -1.307 117.790 119.070 0.044 0.000 2.547 257 H HA 0.157 4.749 4.556 0.061 0.000 0.272 257 H C 0.418 175.834 175.328 0.146 0.000 0.989 257 H CA 0.054 56.157 56.048 0.093 0.000 1.214 257 H CB -0.058 29.725 29.762 0.035 0.000 1.389 257 H HN 0.020 nan 8.280 nan 0.000 0.577 258 I N 2.721 123.170 120.570 -0.202 0.000 2.371 258 I HA 0.207 4.413 4.170 0.060 0.000 0.290 258 I C -2.191 174.049 176.117 0.205 0.000 1.028 258 I CA -2.366 58.944 61.300 0.016 0.000 1.345 258 I CB 1.207 39.170 38.000 -0.062 0.000 1.407 258 I HN 0.022 nan 8.210 nan 0.000 0.501 259 P HA 0.195 nan 4.420 nan 0.000 0.267 259 P C -0.966 176.346 177.300 0.020 0.000 1.205 259 P CA 0.024 63.188 63.100 0.106 0.000 0.765 259 P CB 0.813 32.589 31.700 0.127 0.000 0.828 260 A N 2.700 125.508 122.820 -0.019 0.000 2.574 260 A HA 0.654 5.010 4.320 0.060 0.000 0.297 260 A C -1.368 176.160 177.584 -0.094 0.000 1.062 260 A CA -0.524 51.433 52.037 -0.134 0.000 0.686 260 A CB 1.329 20.005 19.000 -0.540 0.000 1.285 260 A HN 0.282 nan 8.150 nan 0.000 0.403 261 V N 2.006 121.934 119.914 0.023 0.000 2.604 261 V HA 0.553 4.709 4.120 0.060 0.000 0.305 261 V C -0.615 175.458 176.094 -0.035 0.000 1.043 261 V CA -0.291 62.032 62.300 0.038 0.000 0.888 261 V CB 1.683 33.602 31.823 0.160 0.000 0.995 261 V HN 0.711 nan 8.190 nan 0.000 0.429 262 I N 4.421 124.973 120.570 -0.031 0.000 2.418 262 I HA 0.513 4.719 4.170 0.060 0.000 0.287 262 I C -0.877 175.285 176.117 0.076 0.000 1.008 262 I CA -0.744 60.544 61.300 -0.019 0.000 1.104 262 I CB 2.013 39.975 38.000 -0.064 0.000 1.264 262 I HN 0.264 nan 8.210 nan 0.000 0.438 263 V N 5.483 125.436 119.914 0.065 0.000 2.448 263 V HA 0.438 4.594 4.120 0.060 0.000 0.295 263 V C -0.879 175.272 176.094 0.095 0.000 1.025 263 V CA -0.601 61.755 62.300 0.093 0.000 0.859 263 V CB 1.576 33.417 31.823 0.031 0.000 0.988 263 V HN 0.681 nan 8.190 nan 0.000 0.431 264 H N 2.135 121.223 119.070 0.031 0.000 2.856 264 H HA 0.609 5.201 4.556 0.060 0.000 0.355 264 H C 0.227 175.556 175.328 0.001 0.000 1.079 264 H CA -0.208 55.850 56.048 0.016 0.000 1.240 264 H CB 1.770 31.544 29.762 0.020 0.000 1.701 264 H HN 0.882 nan 8.280 nan 0.000 0.527 265 G N 2.781 111.607 108.800 0.044 0.000 2.403 265 G HA2 0.066 4.062 3.960 0.060 0.000 0.259 265 G HA3 0.066 4.062 3.960 0.060 0.000 0.259 265 G C 0.855 175.805 174.900 0.084 0.000 1.244 265 G CA -0.385 44.751 45.100 0.060 0.000 0.849 265 G HN 0.755 nan 8.290 nan 0.000 0.532 266 R N 1.625 122.088 120.500 -0.062 0.000 2.096 266 R HA -0.150 4.226 4.340 0.060 0.000 0.240 266 R C 0.773 176.782 176.300 -0.484 0.000 1.139 266 R CA 1.624 57.530 56.100 -0.324 0.000 0.952 266 R CB -0.542 29.446 30.300 -0.519 0.000 0.854 266 R HN 0.656 nan 8.270 nan 0.000 0.436 267 Y N 0.469 120.754 120.300 -0.025 0.000 2.811 267 Y HA 0.237 4.822 4.550 0.058 0.000 0.330 267 Y C -0.272 175.604 175.900 -0.041 0.000 1.081 267 Y CA -0.838 57.222 58.100 -0.067 0.000 1.408 267 Y CB 0.007 38.424 38.460 -0.072 0.000 1.235 267 Y HN 0.025 nan 8.280 nan 0.000 0.529 268 D N 1.060 121.500 120.400 0.068 0.000 2.363 268 D HA -0.009 4.667 4.640 0.060 0.000 0.263 268 D C 0.946 177.254 176.300 0.014 0.000 1.258 268 D CA 0.379 54.419 54.000 0.066 0.000 0.907 268 D CB 0.876 41.731 40.800 0.091 0.000 1.107 268 D HN 0.225 nan 8.370 nan 0.000 0.495 269 M N 3.085 122.695 119.600 0.017 0.000 2.541 269 M HA 0.065 4.581 4.480 0.060 0.000 0.252 269 M C 1.572 177.853 176.300 -0.031 0.000 1.125 269 M CA 0.205 55.578 55.300 0.122 0.000 1.091 269 M CB -0.339 32.396 32.600 0.224 0.000 1.420 269 M HN 0.490 nan 8.290 nan 0.000 0.486 270 A N -0.620 121.895 122.820 -0.508 0.000 1.943 270 A HA 0.046 4.402 4.320 0.060 0.000 0.213 270 A C 0.842 177.930 177.584 -0.828 0.000 1.181 270 A CA 0.519 51.793 52.037 -1.271 0.000 0.653 270 A CB 0.031 18.147 19.000 -1.473 0.000 0.833 270 A HN 0.491 nan 8.150 nan 0.000 0.451 271 C N 1.029 120.051 119.300 -0.463 0.000 2.383 271 C HA 0.484 4.980 4.460 0.060 0.000 0.330 271 C C -0.273 174.723 174.990 0.009 0.000 1.168 271 C CA -1.192 57.728 59.018 -0.163 0.000 1.374 271 C CB 0.430 28.173 27.740 0.005 0.000 2.014 271 C HN 0.574 nan 8.230 nan 0.000 0.439 272 Q N 1.355 121.016 119.800 -0.231 0.000 2.392 272 Q HA 0.136 4.512 4.340 0.060 0.000 0.262 272 Q C 1.151 176.962 176.000 -0.315 0.000 1.003 272 Q CA -0.177 55.420 55.803 -0.343 0.000 0.888 272 Q CB 0.967 29.336 28.738 -0.616 0.000 1.260 272 Q HN 0.695 nan 8.270 nan 0.000 0.435 273 V N 1.087 120.761 119.914 -0.400 0.000 2.688 273 V HA -0.307 3.849 4.120 0.060 0.000 0.256 273 V C 2.130 177.995 176.094 -0.381 0.000 1.084 273 V CA 2.012 63.941 62.300 -0.618 0.000 1.103 273 V CB -0.774 30.838 31.823 -0.352 0.000 0.688 273 V HN 0.753 nan 8.190 nan 0.000 0.480 274 Q N 1.745 121.390 119.800 -0.258 0.000 2.112 274 Q HA -0.232 4.144 4.340 0.060 0.000 0.206 274 Q C 2.014 177.998 176.000 -0.027 0.000 0.987 274 Q CA 2.314 58.056 55.803 -0.103 0.000 0.858 274 Q CB -0.442 28.224 28.738 -0.121 0.000 0.905 274 Q HN 0.732 nan 8.270 nan 0.000 0.420 275 N N -0.040 118.608 118.700 -0.086 0.000 2.084 275 N HA -0.154 4.622 4.740 0.060 0.000 0.190 275 N C 1.536 177.046 175.510 0.001 0.000 1.030 275 N CA 1.603 54.652 53.050 -0.002 0.000 0.849 275 N CB -0.745 37.783 38.487 0.069 0.000 1.012 275 N HN 0.413 nan 8.380 nan 0.000 0.423 276 A N 0.932 123.687 122.820 -0.108 0.000 1.933 276 A HA -0.142 4.214 4.320 0.060 0.000 0.218 276 A C 2.063 179.670 177.584 0.038 0.000 1.175 276 A CA 0.867 52.882 52.037 -0.036 0.000 0.628 276 A CB -0.953 17.968 19.000 -0.130 0.000 0.814 276 A HN 0.553 nan 8.150 nan 0.000 0.444 277 W N 1.002 122.216 121.300 -0.143 0.000 2.379 277 W HA -0.156 4.539 4.660 0.058 0.000 0.307 277 W C 1.064 177.552 176.519 -0.051 0.000 1.200 277 W CA 1.796 59.083 57.345 -0.098 0.000 1.297 277 W CB -0.173 29.218 29.460 -0.115 0.000 1.140 277 W HN 0.398 nan 8.180 nan 0.000 0.507 278 D N 0.841 121.279 120.400 0.064 0.000 2.117 278 D HA -0.203 4.473 4.640 0.060 0.000 0.197 278 D C 2.043 178.317 176.300 -0.044 0.000 0.987 278 D CA 1.414 55.409 54.000 -0.009 0.000 0.829 278 D CB -0.808 40.020 40.800 0.046 0.000 0.961 278 D HN 0.144 nan 8.370 nan 0.000 0.460 279 L N 0.938 122.163 121.223 0.003 0.000 2.017 279 L HA -0.082 4.294 4.340 0.060 0.000 0.208 279 L C 2.125 179.023 176.870 0.047 0.000 1.073 279 L CA 1.852 56.729 54.840 0.062 0.000 0.745 279 L CB -0.826 41.301 42.059 0.114 0.000 0.894 279 L HN -0.009 nan 8.230 nan 0.000 0.432 280 A N -1.041 121.731 122.820 -0.080 0.000 1.972 280 A HA -0.183 4.173 4.320 0.060 0.000 0.219 280 A C 2.300 179.741 177.584 -0.237 0.000 1.169 280 A CA 1.492 53.425 52.037 -0.173 0.000 0.635 280 A CB -0.508 18.319 19.000 -0.288 0.000 0.810 280 A HN 0.384 nan 8.150 nan 0.000 0.446 281 K N -0.319 119.869 120.400 -0.353 0.000 2.097 281 K HA -0.085 4.271 4.320 0.060 0.000 0.206 281 K C 2.033 178.552 176.600 -0.135 0.000 1.049 281 K CA 1.381 57.468 56.287 -0.333 0.000 0.933 281 K CB -0.382 31.915 32.500 -0.338 0.000 0.717 281 K HN 0.469 nan 8.250 nan 0.000 0.442 282 A N -0.946 121.841 122.820 -0.054 0.000 2.178 282 A HA -0.057 4.299 4.320 0.060 0.000 0.211 282 A C 0.447 178.081 177.584 0.082 0.000 1.157 282 A CA 0.051 52.087 52.037 -0.003 0.000 0.780 282 A CB -0.042 18.952 19.000 -0.010 0.000 0.828 282 A HN 0.360 nan 8.150 nan 0.000 0.476 283 W N 0.922 122.155 121.300 -0.112 0.000 2.148 283 W HA 0.467 5.161 4.660 0.058 0.000 0.288 283 W C -2.758 173.701 176.519 -0.099 0.000 0.920 283 W CA -2.982 54.309 57.345 -0.089 0.000 1.904 283 W CB 0.938 30.351 29.460 -0.079 0.000 2.083 283 W HN 0.113 nan 8.180 nan 0.000 0.398 284 P HA -0.239 nan 4.420 nan 0.000 0.216 284 P C 1.179 178.483 177.300 0.007 0.000 1.153 284 P CA 2.301 65.417 63.100 0.027 0.000 0.858 284 P CB 0.523 32.239 31.700 0.027 0.000 0.789 285 E N -0.128 120.140 120.200 0.113 0.000 2.160 285 E HA -0.042 4.344 4.350 0.060 0.000 0.195 285 E C 1.068 177.580 176.600 -0.146 0.000 0.991 285 E CA 0.728 57.162 56.400 0.057 0.000 0.810 285 E CB -0.949 28.880 29.700 0.215 0.000 0.742 285 E HN 0.227 nan 8.360 nan 0.000 0.466 286 A N 1.361 123.902 122.820 -0.464 0.000 2.425 286 A HA 0.055 4.411 4.320 0.060 0.000 0.242 286 A C 0.122 177.490 177.584 -0.360 0.000 1.077 286 A CA -0.161 51.458 52.037 -0.697 0.000 0.781 286 A CB 0.164 18.422 19.000 -1.237 0.000 1.020 286 A HN 0.147 nan 8.150 nan 0.000 0.494 287 E N 1.402 121.431 120.200 -0.285 0.000 2.109 287 E HA 0.442 4.828 4.350 0.060 0.000 0.278 287 E C -1.343 175.106 176.600 -0.251 0.000 0.954 287 E CA -0.619 55.651 56.400 -0.216 0.000 0.779 287 E CB 0.782 30.421 29.700 -0.102 0.000 1.093 287 E HN 0.542 nan 8.360 nan 0.000 0.401 288 L N 5.642 126.678 121.223 -0.312 0.000 2.309 288 L HA 0.360 4.736 4.340 0.060 0.000 0.282 288 L C -1.355 175.271 176.870 -0.406 0.000 1.036 288 L CA -0.390 54.302 54.840 -0.247 0.000 0.806 288 L CB 1.256 43.228 42.059 -0.145 0.000 1.220 288 L HN 0.603 nan 8.230 nan 0.000 0.429 289 H N 6.759 125.836 119.070 0.011 0.000 2.991 289 H HA 0.387 4.979 4.556 0.060 0.000 0.304 289 H C -0.832 174.522 175.328 0.043 0.000 1.040 289 H CA -0.373 55.690 56.048 0.024 0.000 1.410 289 H CB 1.285 31.056 29.762 0.016 0.000 1.529 289 H HN 0.556 nan 8.280 nan 0.000 0.509 290 I N 3.780 124.422 120.570 0.121 0.000 2.301 290 I HA 0.065 4.271 4.170 0.060 0.000 0.292 290 I C 0.366 176.524 176.117 0.068 0.000 1.046 290 I CA -0.640 60.711 61.300 0.084 0.000 1.282 290 I CB 1.024 39.039 38.000 0.024 0.000 1.409 290 I HN 0.133 nan 8.210 nan 0.000 0.484 291 V N 6.912 126.866 119.914 0.066 0.000 2.408 291 V HA 0.130 4.286 4.120 0.060 0.000 0.267 291 V C 0.513 176.618 176.094 0.018 0.000 1.047 291 V CA -0.727 61.598 62.300 0.043 0.000 0.937 291 V CB 0.430 32.276 31.823 0.040 0.000 0.999 291 V HN 0.580 nan 8.190 nan 0.000 0.472 292 E N 3.281 123.489 120.200 0.014 0.000 2.373 292 E HA 0.315 4.701 4.350 0.060 0.000 0.267 292 E C 1.298 177.945 176.600 0.079 0.000 1.032 292 E CA 0.711 57.127 56.400 0.027 0.000 0.889 292 E CB 1.035 30.749 29.700 0.024 0.000 0.984 292 E HN 1.004 nan 8.360 nan 0.000 0.425 293 G N 1.081 109.995 108.800 0.191 0.000 2.155 293 G HA2 -0.238 3.759 3.960 0.060 0.000 0.257 293 G HA3 -0.238 3.759 3.960 0.060 0.000 0.257 293 G C 0.264 175.246 174.900 0.137 0.000 0.983 293 G CA 0.414 45.620 45.100 0.177 0.000 0.676 293 G HN 0.770 nan 8.290 nan 0.000 0.528 294 A N -0.902 122.009 122.820 0.152 0.000 2.356 294 A HA 0.978 5.334 4.320 0.060 0.000 0.323 294 A C 0.854 178.509 177.584 0.118 0.000 1.119 294 A CA 0.618 52.708 52.037 0.089 0.000 0.790 294 A CB 1.408 20.429 19.000 0.035 0.000 1.273 294 A HN 1.516 nan 8.150 nan 0.000 0.452 295 G N -1.013 107.829 108.800 0.069 0.000 2.773 295 G HA2 0.349 4.345 3.960 0.060 0.000 0.186 295 G HA3 0.349 4.345 3.960 0.060 0.000 0.186 295 G C 0.681 175.613 174.900 0.053 0.000 1.411 295 G CA 0.645 45.793 45.100 0.080 0.000 1.054 295 G HN 0.939 nan 8.290 nan 0.000 0.579 296 H N -0.416 118.615 119.070 -0.065 0.000 2.370 296 H HA 0.194 4.788 4.556 0.063 0.000 0.304 296 H C 1.745 177.039 175.328 -0.056 0.000 1.055 296 H CA 0.982 56.965 56.048 -0.107 0.000 1.373 296 H CB -0.505 29.182 29.762 -0.126 0.000 1.423 296 H HN 0.348 nan 8.280 nan 0.000 0.533 297 S N -0.158 115.483 115.700 -0.098 0.000 2.558 297 S HA -0.131 4.375 4.470 0.060 0.000 0.291 297 S C 1.394 175.927 174.600 -0.112 0.000 1.306 297 S CA 0.239 58.378 58.200 -0.101 0.000 1.056 297 S CB -0.109 63.068 63.200 -0.038 0.000 0.836 297 S HN 0.577 nan 8.310 nan 0.000 0.504 298 Y N 3.077 123.342 120.300 -0.059 0.000 2.274 298 Y HA -0.049 4.537 4.550 0.059 0.000 0.290 298 Y C 1.436 177.347 175.900 0.019 0.000 1.145 298 Y CA 1.551 59.653 58.100 0.004 0.000 1.203 298 Y CB -0.486 38.050 38.460 0.127 0.000 0.984 298 Y HN 0.673 nan 8.280 nan 0.000 0.533 299 D N -0.280 119.519 120.400 -1.001 0.000 2.325 299 D HA -0.027 4.649 4.640 0.060 0.000 0.234 299 D C -0.328 175.773 176.300 -0.332 0.000 1.122 299 D CA -0.056 53.485 54.000 -0.765 0.000 0.850 299 D CB -0.587 39.662 40.800 -0.918 0.000 0.921 299 D HN 0.375 nan 8.370 nan 0.000 0.513 300 E N 1.529 121.599 120.200 -0.216 0.000 2.299 300 E HA 0.059 4.445 4.350 0.060 0.000 0.272 300 E C -1.502 175.045 176.600 -0.089 0.000 1.043 300 E CA -1.592 54.736 56.400 -0.120 0.000 0.895 300 E CB 1.330 30.985 29.700 -0.075 0.000 1.011 300 E HN 0.026 nan 8.360 nan 0.000 0.432 301 P HA -0.260 nan 4.420 nan 0.000 0.221 301 P C 1.303 178.593 177.300 -0.017 0.000 1.160 301 P CA 2.060 65.130 63.100 -0.050 0.000 0.933 301 P CB 0.148 31.816 31.700 -0.053 0.000 0.793 302 G N -1.205 107.580 108.800 -0.026 0.000 2.422 302 G HA2 -0.225 3.771 3.960 0.060 0.000 0.218 302 G HA3 -0.225 3.771 3.960 0.060 0.000 0.218 302 G C 1.529 176.445 174.900 0.026 0.000 1.146 302 G CA 0.659 45.750 45.100 -0.015 0.000 0.769 302 G HN 0.257 nan 8.290 nan 0.000 0.547 303 I N -0.167 120.408 120.570 0.009 0.000 2.233 303 I HA -0.048 4.158 4.170 0.060 0.000 0.243 303 I C 2.536 178.677 176.117 0.039 0.000 1.093 303 I CA 0.384 61.693 61.300 0.015 0.000 1.380 303 I CB -0.211 37.781 38.000 -0.014 0.000 1.067 303 I HN 0.160 nan 8.210 nan 0.000 0.413 304 L N 0.718 121.959 121.223 0.029 0.000 2.042 304 L HA -0.301 4.075 4.340 0.060 0.000 0.210 304 L C 2.682 179.577 176.870 0.041 0.000 1.076 304 L CA 2.041 56.911 54.840 0.050 0.000 0.749 304 L CB -1.104 40.951 42.059 -0.006 0.000 0.893 304 L HN 0.317 nan 8.230 nan 0.000 0.432 305 H N -0.808 118.233 119.070 -0.049 0.000 2.319 305 H HA -0.185 4.407 4.556 0.060 0.000 0.297 305 H C 1.940 177.222 175.328 -0.076 0.000 1.097 305 H CA 2.143 58.152 56.048 -0.065 0.000 1.285 305 H CB 0.204 29.926 29.762 -0.067 0.000 1.368 305 H HN 0.469 nan 8.280 nan 0.000 0.495 306 Q N 0.410 120.217 119.800 0.012 0.000 2.167 306 Q HA -0.054 4.322 4.340 0.060 0.000 0.202 306 Q C 2.879 178.816 176.000 -0.105 0.000 0.970 306 Q CA 0.592 56.332 55.803 -0.106 0.000 0.855 306 Q CB -0.065 28.607 28.738 -0.110 0.000 0.911 306 Q HN 0.535 nan 8.270 nan 0.000 0.438 307 L N -0.315 120.896 121.223 -0.019 0.000 2.093 307 L HA -0.150 4.226 4.340 0.060 0.000 0.208 307 L C 2.325 179.210 176.870 0.026 0.000 1.085 307 L CA 0.632 55.511 54.840 0.065 0.000 0.755 307 L CB -0.405 41.768 42.059 0.190 0.000 0.904 307 L HN 0.208 nan 8.230 nan 0.000 0.435 308 M N -0.351 119.211 119.600 -0.063 0.000 2.117 308 M HA -0.168 4.348 4.480 0.060 0.000 0.262 308 M C 2.370 178.610 176.300 -0.101 0.000 1.065 308 M CA 1.779 57.016 55.300 -0.106 0.000 1.114 308 M CB -0.896 31.590 32.600 -0.191 0.000 1.361 308 M HN 0.191 nan 8.290 nan 0.000 0.408 309 I N 0.103 120.559 120.570 -0.189 0.000 2.286 309 I HA -0.255 3.951 4.170 0.060 0.000 0.248 309 I C 2.546 178.588 176.117 -0.126 0.000 1.115 309 I CA 1.166 62.357 61.300 -0.182 0.000 1.392 309 I CB -0.609 37.234 38.000 -0.262 0.000 1.065 309 I HN 0.212 nan 8.210 nan 0.000 0.418 310 A N 0.970 123.730 122.820 -0.099 0.000 1.898 310 A HA -0.206 4.150 4.320 0.060 0.000 0.216 310 A C 2.450 180.069 177.584 0.059 0.000 1.181 310 A CA 2.357 54.343 52.037 -0.085 0.000 0.620 310 A CB -1.091 17.927 19.000 0.031 0.000 0.819 310 A HN 0.521 nan 8.150 nan 0.000 0.442 311 T N -2.517 112.138 114.554 0.167 0.000 2.857 311 T HA -0.109 4.277 4.350 0.060 0.000 0.266 311 T C 1.380 176.327 174.700 0.412 0.000 1.048 311 T CA 1.373 63.663 62.100 0.316 0.000 1.139 311 T CB -0.398 68.496 68.868 0.044 0.000 0.874 311 T HN 0.319 nan 8.240 nan 0.000 0.455 312 D N 1.204 121.745 120.400 0.235 0.000 2.117 312 D HA -0.064 4.612 4.640 0.060 0.000 0.198 312 D C 2.284 178.654 176.300 0.117 0.000 0.982 312 D CA 0.834 54.958 54.000 0.206 0.000 0.828 312 D CB -0.344 40.532 40.800 0.126 0.000 0.967 312 D HN 0.425 nan 8.370 nan 0.000 0.464 313 R N 0.122 120.622 120.500 0.001 0.000 2.083 313 R HA -0.141 4.235 4.340 0.060 0.000 0.237 313 R C 1.830 178.106 176.300 -0.040 0.000 1.137 313 R CA 1.084 57.117 56.100 -0.112 0.000 0.951 313 R CB -0.432 29.674 30.300 -0.322 0.000 0.851 313 R HN 0.086 nan 8.270 nan 0.000 0.434 314 F N 0.137 120.188 119.950 0.168 0.000 2.722 314 F HA 0.085 4.648 4.527 0.059 0.000 0.298 314 F C 1.840 177.728 175.800 0.148 0.000 1.175 314 F CA 0.716 58.826 58.000 0.185 0.000 1.462 314 F CB 0.032 39.188 39.000 0.260 0.000 1.111 314 F HN 0.198 nan 8.300 nan 0.000 0.592 315 A N -1.047 121.910 122.820 0.230 0.000 2.358 315 A HA 0.641 4.997 4.320 0.060 0.000 0.223 315 A C 1.175 178.757 177.584 -0.003 0.000 1.218 315 A CA 0.549 52.580 52.037 -0.011 0.000 0.942 315 A CB -0.170 18.698 19.000 -0.220 0.000 1.005 315 A HN 0.409 nan 8.150 nan 0.000 0.514 316 G N 0.000 108.825 108.800 0.042 0.000 5.446 316 G HA2 0.000 3.996 3.960 0.060 0.000 0.244 316 G HA3 0.000 3.996 3.960 0.060 0.000 0.244 316 G CA 0.000 45.115 45.100 0.025 0.000 0.502 316 G HN 0.000 nan 8.290 nan 0.000 0.925