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 1r2t_1_B DATA FIRST_RESID 2 DATA SEQUENCE PSRKFFVGGN WKMNGRKKNL GELITTLNAA KVPADTEVVC APPTAYIDFA DATA SEQUENCE RQKLDPKIAV AAQNCYKVTN GAFTGEISPG MIKDCGATWV VLGHSERRHV DATA SEQUENCE FGESDELIGQ KVAHALSEGL GVIACIGEKL DEREAGITEK VVFEQTKVIA DATA SEQUENCE DNVKDWSKVV LAYEPVWAIG TGKTATPQQA QEVHEKLRGW LKSNVSDAVA DATA SEQUENCE QSTRIIYGGS VTGATCKELA SQPDVDGFLV GGASLKPEFV DIINAKQ 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 0.000 177.322 177.300 0.037 0.000 1.155 2 P CA 0.000 63.126 63.100 0.043 0.000 0.800 2 P CB 0.000 31.722 31.700 0.037 0.000 0.726 3 S N 0.733 116.457 115.700 0.040 0.000 2.564 3 S HA 0.147 4.616 4.470 -0.002 0.000 0.263 3 S C 0.154 174.795 174.600 0.069 0.000 1.378 3 S CA -0.390 57.840 58.200 0.050 0.000 0.996 3 S CB 0.343 63.573 63.200 0.049 0.000 0.881 3 S HN 0.457 nan 8.310 nan 0.000 0.555 4 R N 0.845 121.393 120.500 0.080 0.000 2.267 4 R HA 0.217 4.555 4.340 -0.002 0.000 0.319 4 R C 0.138 176.521 176.300 0.138 0.000 1.067 4 R CA -0.322 55.838 56.100 0.101 0.000 0.936 4 R CB 0.432 30.788 30.300 0.092 0.000 1.006 4 R HN 0.602 nan 8.270 nan 0.000 0.452 5 K N 3.623 124.113 120.400 0.151 0.000 2.436 5 K HA -0.042 4.277 4.320 -0.002 0.000 0.282 5 K C -0.368 176.383 176.600 0.251 0.000 1.044 5 K CA -0.065 56.337 56.287 0.192 0.000 1.028 5 K CB 0.306 32.916 32.500 0.183 0.000 0.919 5 K HN 0.314 nan 8.250 nan 0.000 0.474 6 F N 4.982 124.991 119.950 0.097 0.000 2.629 6 F HA 0.046 4.571 4.527 -0.002 0.000 0.377 6 F C -0.463 175.428 175.800 0.152 0.000 1.101 6 F CA 0.537 58.596 58.000 0.098 0.000 1.301 6 F CB 0.175 39.208 39.000 0.054 0.000 1.062 6 F HN 0.436 nan 8.300 nan 0.000 0.583 7 F N 6.201 125.834 119.950 -0.528 0.000 2.536 7 F HA 0.598 5.124 4.527 -0.003 0.000 0.322 7 F C -1.685 173.860 175.800 -0.425 0.000 1.144 7 F CA -0.784 57.012 58.000 -0.340 0.000 0.924 7 F CB 1.242 40.097 39.000 -0.241 0.000 1.181 7 F HN 0.101 nan 8.300 nan 0.000 0.438 8 V N 5.555 125.150 119.914 -0.533 0.000 2.409 8 V HA 0.629 4.747 4.120 -0.002 0.000 0.290 8 V C 0.123 176.063 176.094 -0.258 0.000 1.017 8 V CA -0.644 61.509 62.300 -0.245 0.000 0.841 8 V CB 1.307 33.030 31.823 -0.166 0.000 1.003 8 V HN 0.942 nan 8.190 nan 0.000 0.426 9 G N 2.586 111.378 108.800 -0.013 0.000 2.379 9 G HA2 0.607 4.566 3.960 -0.002 0.000 0.327 9 G HA3 0.607 4.566 3.960 -0.002 0.000 0.327 9 G C -0.018 175.021 174.900 0.232 0.000 1.145 9 G CA -0.512 44.609 45.100 0.035 0.000 0.905 9 G HN 0.954 nan 8.290 nan 0.000 0.466 10 G N 0.896 109.751 108.800 0.092 0.000 2.522 10 G HA2 0.364 4.322 3.960 -0.002 0.000 0.318 10 G HA3 0.364 4.322 3.960 -0.002 0.000 0.318 10 G C -0.480 174.325 174.900 -0.158 0.000 1.192 10 G CA -0.595 44.415 45.100 -0.149 0.000 0.988 10 G HN 0.517 nan 8.290 nan 0.000 0.480 11 N N 2.480 121.169 118.700 -0.017 0.000 2.469 11 N HA 0.131 4.870 4.740 -0.002 0.000 0.239 11 N C 0.565 176.149 175.510 0.124 0.000 1.053 11 N CA -1.067 51.965 53.050 -0.029 0.000 0.937 11 N CB 0.495 38.976 38.487 -0.009 0.000 1.163 11 N HN 0.506 nan 8.380 nan 0.000 0.509 12 W N 3.710 124.943 121.300 -0.111 0.000 2.800 12 W HA 0.138 4.796 4.660 -0.003 0.000 0.249 12 W C 1.073 177.554 176.519 -0.063 0.000 1.294 12 W CA -0.364 56.924 57.345 -0.095 0.000 1.402 12 W CB -0.696 28.718 29.460 -0.076 0.000 1.126 12 W HN 0.509 nan 8.180 nan 0.000 0.652 13 K N -1.084 119.387 120.400 0.118 0.000 1.987 13 K HA -0.335 3.984 4.320 -0.002 0.000 0.206 13 K C 0.434 177.085 176.600 0.085 0.000 1.587 13 K CA 1.370 57.679 56.287 0.037 0.000 0.589 13 K CB -1.480 31.032 32.500 0.019 0.000 0.682 13 K HN 0.016 nan 8.250 nan 0.000 0.876 14 M N 2.626 122.267 119.600 0.068 0.000 3.347 14 M HA 0.118 4.596 4.480 -0.002 0.000 0.260 14 M C -1.165 175.186 176.300 0.085 0.000 1.362 14 M CA 0.040 55.387 55.300 0.079 0.000 1.497 14 M CB -0.362 32.275 32.600 0.061 0.000 1.080 14 M HN 0.284 nan 8.290 nan 0.000 0.592 15 N N 1.471 120.238 118.700 0.113 0.000 2.277 15 N HA 0.734 5.472 4.740 -0.002 0.000 0.286 15 N C -0.713 174.839 175.510 0.070 0.000 1.140 15 N CA -0.086 53.004 53.050 0.066 0.000 0.799 15 N CB 2.290 40.788 38.487 0.018 0.000 1.596 15 N HN 0.656 nan 8.380 nan 0.000 0.473 16 G N 1.061 109.866 108.800 0.007 0.000 2.629 16 G HA2 -0.104 3.854 3.960 -0.002 0.000 0.686 16 G HA3 -0.104 3.854 3.960 -0.002 0.000 0.686 16 G C -1.264 173.595 174.900 -0.069 0.000 1.232 16 G CA -0.856 44.197 45.100 -0.078 0.000 0.803 16 G HN 0.477 nan 8.290 nan 0.000 0.638 17 R N -0.013 120.359 120.500 -0.213 0.000 2.950 17 R HA 0.547 4.885 4.340 -0.002 0.000 0.253 17 R C 1.441 177.397 176.300 -0.574 0.000 1.168 17 R CA -0.791 55.125 56.100 -0.306 0.000 1.014 17 R CB 0.612 30.843 30.300 -0.116 0.000 1.228 17 R HN 0.609 nan 8.270 nan 0.000 0.487 18 K N 1.081 121.100 120.400 -0.636 0.000 2.103 18 K HA -0.171 4.147 4.320 -0.002 0.000 0.207 18 K C 1.808 178.230 176.600 -0.296 0.000 1.048 18 K CA 1.639 57.456 56.287 -0.783 0.000 0.930 18 K CB 0.082 32.111 32.500 -0.783 0.000 0.716 18 K HN 0.322 nan 8.250 nan 0.000 0.444 19 K N 1.406 121.693 120.400 -0.189 0.000 1.973 19 K HA -0.174 4.144 4.320 -0.002 0.000 0.212 19 K C 1.853 178.405 176.600 -0.081 0.000 1.047 19 K CA 2.010 58.245 56.287 -0.086 0.000 0.937 19 K CB -0.111 32.346 32.500 -0.071 0.000 0.721 19 K HN 0.141 nan 8.250 nan 0.000 0.440 20 N N 0.958 119.586 118.700 -0.121 0.000 2.331 20 N HA -0.158 4.581 4.740 -0.002 0.000 0.180 20 N C 1.762 177.166 175.510 -0.176 0.000 1.019 20 N CA 1.254 54.225 53.050 -0.131 0.000 0.881 20 N CB -0.538 37.869 38.487 -0.132 0.000 0.972 20 N HN 0.294 nan 8.380 nan 0.000 0.435 21 L N -0.267 120.836 121.223 -0.201 0.000 2.156 21 L HA 0.127 4.465 4.340 -0.002 0.000 0.208 21 L C 2.535 179.388 176.870 -0.028 0.000 1.095 21 L CA 1.083 55.792 54.840 -0.218 0.000 0.770 21 L CB -0.761 41.176 42.059 -0.203 0.000 0.914 21 L HN 0.339 nan 8.230 nan 0.000 0.439 22 G N -0.371 108.492 108.800 0.105 0.000 2.422 22 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.218 22 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.218 22 G C 1.463 176.377 174.900 0.022 0.000 1.146 22 G CA 0.617 45.805 45.100 0.147 0.000 0.769 22 G HN 0.272 nan 8.290 nan 0.000 0.547 23 E N -0.171 120.016 120.200 -0.022 0.000 2.072 23 E HA 0.021 4.370 4.350 -0.002 0.000 0.190 23 E C 2.408 178.968 176.600 -0.067 0.000 0.982 23 E CA 0.425 56.800 56.400 -0.042 0.000 0.803 23 E CB -0.288 29.380 29.700 -0.052 0.000 0.755 23 E HN 0.404 nan 8.360 nan 0.000 0.453 24 L N 0.126 121.272 121.223 -0.128 0.000 2.012 24 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 24 L C 2.086 178.904 176.870 -0.088 0.000 1.073 24 L CA 1.504 56.239 54.840 -0.174 0.000 0.748 24 L CB -0.211 41.613 42.059 -0.392 0.000 0.891 24 L HN 0.187 nan 8.230 nan 0.000 0.431 25 I N -0.230 120.311 120.570 -0.049 0.000 2.226 25 I HA -0.279 3.890 4.170 -0.002 0.000 0.245 25 I C 2.411 178.542 176.117 0.024 0.000 1.100 25 I CA 1.684 63.007 61.300 0.038 0.000 1.374 25 I CB -0.437 37.593 38.000 0.051 0.000 1.057 25 I HN 0.303 nan 8.210 nan 0.000 0.413 26 T N -0.125 114.429 114.554 0.001 0.000 2.720 26 T HA -0.185 4.164 4.350 -0.002 0.000 0.268 26 T C 1.902 176.608 174.700 0.010 0.000 1.037 26 T CA 2.014 64.115 62.100 0.002 0.000 1.144 26 T CB -0.305 68.560 68.868 -0.005 0.000 0.864 26 T HN 0.363 nan 8.240 nan 0.000 0.444 27 T N 2.251 116.808 114.554 0.006 0.000 2.746 27 T HA 0.022 4.371 4.350 -0.002 0.000 0.267 27 T C 1.935 176.662 174.700 0.046 0.000 1.039 27 T CA 0.944 63.054 62.100 0.017 0.000 1.142 27 T CB -0.379 68.491 68.868 0.003 0.000 0.866 27 T HN 0.281 nan 8.240 nan 0.000 0.444 28 L N 0.919 122.184 121.223 0.070 0.000 2.072 28 L HA -0.054 4.285 4.340 -0.002 0.000 0.205 28 L C 2.551 179.470 176.870 0.082 0.000 1.079 28 L CA 0.836 55.745 54.840 0.114 0.000 0.752 28 L CB -0.668 41.499 42.059 0.180 0.000 0.906 28 L HN 0.156 nan 8.230 nan 0.000 0.436 29 N N 0.726 119.462 118.700 0.060 0.000 2.137 29 N HA -0.191 4.548 4.740 -0.002 0.000 0.190 29 N C 1.758 177.287 175.510 0.031 0.000 1.017 29 N CA 1.714 54.788 53.050 0.040 0.000 0.859 29 N CB -0.274 38.227 38.487 0.023 0.000 1.002 29 N HN 0.353 nan 8.380 nan 0.000 0.428 30 A N 0.148 122.985 122.820 0.028 0.000 2.072 30 A HA 0.403 4.721 4.320 -0.002 0.000 0.216 30 A C 1.093 178.691 177.584 0.023 0.000 1.156 30 A CA 0.400 52.449 52.037 0.021 0.000 0.701 30 A CB -0.346 18.663 19.000 0.015 0.000 0.816 30 A HN 0.286 nan 8.150 nan 0.000 0.458 31 A N 0.407 123.246 122.820 0.032 0.000 2.498 31 A HA 0.398 4.717 4.320 -0.002 0.000 0.239 31 A C 0.097 177.695 177.584 0.023 0.000 1.068 31 A CA -0.051 52.004 52.037 0.029 0.000 0.766 31 A CB -0.072 18.953 19.000 0.043 0.000 1.003 31 A HN 0.388 nan 8.150 nan 0.000 0.497 32 K N 1.449 121.857 120.400 0.014 0.000 2.273 32 K HA 0.363 4.681 4.320 -0.002 0.000 0.287 32 K C -0.277 176.328 176.600 0.008 0.000 1.089 32 K CA -0.243 56.050 56.287 0.011 0.000 0.909 32 K CB 1.101 33.605 32.500 0.007 0.000 1.123 32 K HN 0.591 nan 8.250 nan 0.000 0.473 33 V N 2.906 122.827 119.914 0.013 0.000 2.432 33 V HA 0.438 4.557 4.120 -0.002 0.000 0.275 33 V C -2.278 173.825 176.094 0.015 0.000 1.043 33 V CA -2.077 60.228 62.300 0.010 0.000 0.925 33 V CB 0.481 32.311 31.823 0.012 0.000 0.985 33 V HN 0.542 nan 8.190 nan 0.000 0.466 34 P HA 0.295 nan 4.420 nan 0.000 0.269 34 P C 0.792 178.111 177.300 0.032 0.000 1.215 34 P CA 0.283 63.394 63.100 0.019 0.000 0.780 34 P CB 0.953 32.662 31.700 0.015 0.000 0.898 35 A N 2.415 125.253 122.820 0.031 0.000 1.933 35 A HA -0.185 4.134 4.320 -0.002 0.000 0.218 35 A C 1.509 179.126 177.584 0.055 0.000 1.175 35 A CA 1.858 53.919 52.037 0.039 0.000 0.628 35 A CB -1.166 17.853 19.000 0.033 0.000 0.814 35 A HN 0.673 nan 8.150 nan 0.000 0.444 36 D N -1.199 119.235 120.400 0.056 0.000 2.363 36 D HA 0.019 4.658 4.640 -0.002 0.000 0.226 36 D C 0.092 176.468 176.300 0.127 0.000 1.020 36 D CA 0.776 54.823 54.000 0.078 0.000 0.892 36 D CB -0.560 40.272 40.800 0.053 0.000 0.900 36 D HN 0.170 nan 8.370 nan 0.000 0.531 37 T N 0.342 114.967 114.554 0.119 0.000 2.807 37 T HA 0.273 4.622 4.350 -0.002 0.000 0.279 37 T C -0.826 173.917 174.700 0.071 0.000 0.993 37 T CA -0.753 61.442 62.100 0.158 0.000 0.970 37 T CB 2.158 71.133 68.868 0.179 0.000 0.950 37 T HN 0.088 nan 8.240 nan 0.000 0.441 38 E N 3.020 123.236 120.200 0.027 0.000 2.109 38 E HA 0.499 4.848 4.350 -0.002 0.000 0.278 38 E C -1.199 175.188 176.600 -0.355 0.000 0.954 38 E CA -0.588 55.766 56.400 -0.077 0.000 0.779 38 E CB 0.698 30.430 29.700 0.053 0.000 1.093 38 E HN 0.293 nan 8.360 nan 0.000 0.401 39 V N 5.154 124.914 119.914 -0.256 0.000 2.448 39 V HA 0.431 4.550 4.120 -0.002 0.000 0.295 39 V C -0.478 175.464 176.094 -0.253 0.000 1.025 39 V CA -0.733 61.409 62.300 -0.264 0.000 0.859 39 V CB 1.706 33.483 31.823 -0.076 0.000 0.988 39 V HN 0.503 nan 8.190 nan 0.000 0.431 40 V N 3.331 123.044 119.914 -0.335 0.000 2.709 40 V HA 0.493 4.612 4.120 -0.002 0.000 0.308 40 V C -0.577 175.411 176.094 -0.177 0.000 1.062 40 V CA -0.481 61.650 62.300 -0.281 0.000 0.901 40 V CB 2.176 33.676 31.823 -0.538 0.000 1.003 40 V HN 0.957 nan 8.190 nan 0.000 0.425 41 C N 3.492 122.662 119.300 -0.217 0.000 2.408 41 C HA 0.833 5.292 4.460 -0.002 0.000 0.321 41 C C 0.559 175.187 174.990 -0.603 0.000 1.245 41 C CA -0.675 58.071 59.018 -0.453 0.000 1.523 41 C CB 0.939 28.408 27.740 -0.452 0.000 2.178 41 C HN 0.996 nan 8.230 nan 0.000 0.488 42 A N 6.078 128.458 122.820 -0.734 0.000 2.394 42 A HA 0.686 5.005 4.320 -0.002 0.000 0.333 42 A C -2.476 174.712 177.584 -0.661 0.000 1.397 42 A CA -1.056 50.666 52.037 -0.525 0.000 0.884 42 A CB 0.073 18.915 19.000 -0.264 0.000 1.147 42 A HN 0.680 nan 8.150 nan 0.000 0.505 43 P HA 0.372 nan 4.420 nan 0.000 0.276 43 P C -2.878 174.450 177.300 0.047 0.000 1.261 43 P CA -1.821 61.153 63.100 -0.210 0.000 0.800 43 P CB -0.068 31.590 31.700 -0.069 0.000 1.066 44 P HA 0.017 nan 4.420 nan 0.000 0.267 44 P C 1.085 178.424 177.300 0.065 0.000 1.200 44 P CA 0.558 63.746 63.100 0.148 0.000 0.772 44 P CB -0.284 31.564 31.700 0.247 0.000 0.855 45 T N 1.786 116.328 114.554 -0.020 0.000 2.778 45 T HA -0.220 4.128 4.350 -0.002 0.000 0.269 45 T C 1.678 176.325 174.700 -0.088 0.000 1.050 45 T CA 2.011 64.084 62.100 -0.046 0.000 1.137 45 T CB -0.576 68.255 68.868 -0.062 0.000 0.860 45 T HN 0.497 nan 8.240 nan 0.000 0.468 46 A N -0.097 122.590 122.820 -0.220 0.000 2.168 46 A HA 0.044 4.363 4.320 -0.002 0.000 0.215 46 A C 1.070 178.431 177.584 -0.372 0.000 1.152 46 A CA 0.801 52.614 52.037 -0.373 0.000 0.716 46 A CB -0.439 18.202 19.000 -0.598 0.000 0.794 46 A HN 0.621 nan 8.150 nan 0.000 0.465 47 Y N -1.631 118.711 120.300 0.071 0.000 2.682 47 Y HA 0.363 4.912 4.550 -0.002 0.000 0.251 47 Y C 1.382 177.387 175.900 0.175 0.000 1.172 47 Y CA -1.286 56.909 58.100 0.158 0.000 1.186 47 Y CB -0.433 38.148 38.460 0.200 0.000 1.216 47 Y HN 0.179 nan 8.280 nan 0.000 0.540 48 I N 0.088 120.770 120.570 0.186 0.000 2.163 48 I HA -0.297 3.871 4.170 -0.002 0.000 0.243 48 I C 2.366 178.556 176.117 0.121 0.000 1.085 48 I CA 1.915 63.278 61.300 0.106 0.000 1.347 48 I CB 0.003 38.030 38.000 0.045 0.000 1.044 48 I HN 0.165 nan 8.210 nan 0.000 0.408 49 D N 0.640 121.123 120.400 0.139 0.000 2.084 49 D HA -0.252 4.386 4.640 -0.002 0.000 0.194 49 D C 2.087 178.490 176.300 0.171 0.000 0.990 49 D CA 1.341 55.417 54.000 0.126 0.000 0.826 49 D CB -0.227 40.642 40.800 0.115 0.000 0.971 49 D HN 0.246 nan 8.370 nan 0.000 0.453 50 F N 1.342 121.363 119.950 0.118 0.000 2.065 50 F HA -0.212 4.314 4.527 -0.002 0.000 0.298 50 F C 2.181 178.047 175.800 0.110 0.000 1.112 50 F CA 2.370 60.448 58.000 0.130 0.000 1.212 50 F CB -0.676 38.449 39.000 0.209 0.000 0.975 50 F HN 0.022 nan 8.300 nan 0.000 0.476 51 A N 0.259 123.161 122.820 0.136 0.000 1.902 51 A HA -0.196 4.122 4.320 -0.002 0.000 0.217 51 A C 2.204 179.752 177.584 -0.060 0.000 1.181 51 A CA 1.707 53.756 52.037 0.019 0.000 0.623 51 A CB -0.763 18.328 19.000 0.152 0.000 0.818 51 A HN 0.386 nan 8.150 nan 0.000 0.443 52 R N 0.283 120.771 120.500 -0.020 0.000 2.096 52 R HA -0.104 4.235 4.340 -0.002 0.000 0.235 52 R C 2.072 178.342 176.300 -0.050 0.000 1.127 52 R CA 2.079 58.166 56.100 -0.021 0.000 0.968 52 R CB -0.940 29.364 30.300 0.006 0.000 0.861 52 R HN 0.716 nan 8.270 nan 0.000 0.440 53 Q N -0.308 119.444 119.800 -0.080 0.000 2.079 53 Q HA -0.085 4.253 4.340 -0.002 0.000 0.200 53 Q C 1.639 177.553 176.000 -0.142 0.000 0.974 53 Q CA 1.390 57.137 55.803 -0.094 0.000 0.840 53 Q CB 0.045 28.733 28.738 -0.084 0.000 0.898 53 Q HN 0.101 nan 8.270 nan 0.000 0.430 54 K N 0.147 120.395 120.400 -0.253 0.000 2.262 54 K HA 0.108 4.427 4.320 -0.002 0.000 0.200 54 K C 0.639 177.168 176.600 -0.118 0.000 1.049 54 K CA 0.285 56.427 56.287 -0.243 0.000 0.979 54 K CB 0.048 32.281 32.500 -0.445 0.000 0.773 54 K HN 0.164 nan 8.250 nan 0.000 0.474 55 L N 2.452 123.629 121.223 -0.078 0.000 2.380 55 L HA 0.058 4.396 4.340 -0.002 0.000 0.273 55 L C 0.754 177.620 176.870 -0.006 0.000 1.138 55 L CA -0.292 54.541 54.840 -0.012 0.000 0.832 55 L CB 0.491 42.563 42.059 0.021 0.000 1.124 55 L HN 0.110 nan 8.230 nan 0.000 0.454 56 D N 4.981 125.388 120.400 0.010 0.000 2.472 56 D HA -0.027 4.611 4.640 -0.002 0.000 0.237 56 D C -1.544 174.768 176.300 0.021 0.000 1.141 56 D CA -1.012 52.997 54.000 0.014 0.000 0.875 56 D CB 1.541 42.355 40.800 0.022 0.000 1.192 56 D HN 0.290 nan 8.370 nan 0.000 0.450 57 P HA -0.147 nan 4.420 nan 0.000 0.220 57 P C 0.895 178.216 177.300 0.036 0.000 1.144 57 P CA 1.203 64.318 63.100 0.025 0.000 0.800 57 P CB 0.180 31.893 31.700 0.022 0.000 0.772 58 K N -0.765 119.656 120.400 0.035 0.000 2.281 58 K HA -0.045 4.273 4.320 -0.002 0.000 0.203 58 K C 0.935 177.560 176.600 0.042 0.000 1.046 58 K CA 0.667 56.977 56.287 0.039 0.000 0.938 58 K CB -0.267 32.254 32.500 0.034 0.000 0.737 58 K HN 0.265 nan 8.250 nan 0.000 0.458 59 I N 1.092 121.689 120.570 0.044 0.000 2.336 59 I HA 0.174 4.342 4.170 -0.002 0.000 0.292 59 I C -0.075 176.069 176.117 0.045 0.000 0.991 59 I CA -0.820 60.507 61.300 0.044 0.000 1.227 59 I CB 1.618 39.658 38.000 0.066 0.000 1.366 59 I HN -0.019 nan 8.210 nan 0.000 0.466 60 A N 6.396 129.246 122.820 0.050 0.000 2.286 60 A HA 0.728 5.046 4.320 -0.002 0.000 0.286 60 A C -0.402 177.216 177.584 0.056 0.000 1.097 60 A CA -0.406 51.695 52.037 0.107 0.000 0.821 60 A CB 0.933 20.091 19.000 0.263 0.000 1.076 60 A HN 0.466 nan 8.150 nan 0.000 0.490 61 V N 0.407 120.373 119.914 0.087 0.000 2.513 61 V HA 0.696 4.814 4.120 -0.002 0.000 0.299 61 V C 0.393 176.543 176.094 0.092 0.000 1.035 61 V CA -0.092 62.215 62.300 0.011 0.000 0.889 61 V CB 1.377 33.191 31.823 -0.016 0.000 0.988 61 V HN 1.236 nan 8.190 nan 0.000 0.440 62 A N 3.167 125.991 122.820 0.008 0.000 2.386 62 A HA 0.942 5.260 4.320 -0.002 0.000 0.311 62 A C -0.048 177.532 177.584 -0.007 0.000 1.068 62 A CA -0.322 51.762 52.037 0.078 0.000 0.743 62 A CB 1.548 20.590 19.000 0.071 0.000 1.258 62 A HN 1.289 nan 8.150 nan 0.000 0.429 63 A N 0.626 123.464 122.820 0.030 0.000 2.304 63 A HA 0.496 4.815 4.320 -0.002 0.000 0.271 63 A C 0.588 178.166 177.584 -0.010 0.000 1.091 63 A CA -0.211 51.825 52.037 -0.001 0.000 0.812 63 A CB 0.256 19.264 19.000 0.014 0.000 1.056 63 A HN 0.892 nan 8.150 nan 0.000 0.489 64 Q N -0.439 119.341 119.800 -0.034 0.000 2.425 64 Q HA 0.086 4.424 4.340 -0.002 0.000 0.204 64 Q C -0.309 175.675 176.000 -0.027 0.000 0.933 64 Q CA 0.365 56.138 55.803 -0.049 0.000 0.939 64 Q CB 0.210 28.901 28.738 -0.077 0.000 1.044 64 Q HN 0.725 nan 8.270 nan 0.000 0.513 65 N N -1.146 117.547 118.700 -0.011 0.000 3.322 65 N HA 0.257 4.995 4.740 -0.002 0.000 0.233 65 N C -1.932 173.587 175.510 0.014 0.000 1.399 65 N CA -0.547 52.503 53.050 -0.000 0.000 0.894 65 N CB 1.206 39.676 38.487 -0.028 0.000 1.440 65 N HN 0.124 nan 8.380 nan 0.000 0.503 66 C N -0.967 118.353 119.300 0.033 0.000 3.320 66 C HA 0.734 5.192 4.460 -0.002 0.000 0.335 66 C C -1.045 174.010 174.990 0.107 0.000 1.430 66 C CA -0.947 58.107 59.018 0.061 0.000 1.271 66 C CB 0.309 28.083 27.740 0.058 0.000 1.609 66 C HN 0.691 nan 8.230 nan 0.000 0.457 67 Y N 1.513 121.779 120.300 -0.056 0.000 2.593 67 Y HA 0.617 5.166 4.550 -0.002 0.000 0.330 67 Y C 1.443 177.275 175.900 -0.114 0.000 1.223 67 Y CA -0.504 57.518 58.100 -0.131 0.000 1.350 67 Y CB 1.173 39.505 38.460 -0.213 0.000 1.499 67 Y HN 0.856 nan 8.280 nan 0.000 0.554 68 K N 0.128 119.958 120.400 -0.951 0.000 2.399 68 K HA 0.495 4.814 4.320 -0.002 0.000 0.204 68 K C -1.178 174.887 176.600 -0.893 0.000 1.023 68 K CA 0.095 55.943 56.287 -0.732 0.000 1.127 68 K CB 0.534 32.555 32.500 -0.799 0.000 0.856 68 K HN 0.214 nan 8.250 nan 0.000 0.514 69 V N -0.058 119.389 119.914 -0.778 0.000 3.114 69 V HA 0.082 4.201 4.120 -0.002 0.000 0.308 69 V C 0.724 176.630 176.094 -0.313 0.000 1.168 69 V CA -0.681 61.208 62.300 -0.684 0.000 1.015 69 V CB 2.146 33.809 31.823 -0.265 0.000 1.050 69 V HN 0.263 nan 8.190 nan 0.000 0.433 70 T N 2.518 117.010 114.554 -0.104 0.000 2.942 70 T HA 0.149 4.498 4.350 -0.002 0.000 0.265 70 T C 0.600 175.375 174.700 0.125 0.000 1.062 70 T CA 1.106 63.303 62.100 0.162 0.000 1.139 70 T CB -0.272 68.717 68.868 0.201 0.000 0.883 70 T HN 0.597 nan 8.240 nan 0.000 0.468 71 N N -0.873 117.895 118.700 0.114 0.000 2.708 71 N HA 0.613 5.352 4.740 -0.002 0.000 0.257 71 N C -0.597 175.020 175.510 0.177 0.000 1.373 71 N CA 0.033 53.157 53.050 0.123 0.000 0.843 71 N CB 1.979 40.512 38.487 0.077 0.000 1.503 71 N HN 0.433 nan 8.380 nan 0.000 0.504 72 G N -0.903 107.994 108.800 0.161 0.000 2.337 72 G HA2 0.433 4.392 3.960 -0.002 0.000 0.298 72 G HA3 0.433 4.392 3.960 -0.002 0.000 0.298 72 G C -1.625 173.197 174.900 -0.129 0.000 1.335 72 G CA -0.201 44.960 45.100 0.101 0.000 0.875 72 G HN 0.562 nan 8.290 nan 0.000 0.579 73 A N 0.038 122.516 122.820 -0.570 0.000 3.037 73 A HA 0.654 4.973 4.320 -0.002 0.000 0.272 73 A C -0.602 176.379 177.584 -1.005 0.000 1.723 73 A CA -0.044 51.620 52.037 -0.621 0.000 1.413 73 A CB -1.179 17.517 19.000 -0.506 0.000 1.112 73 A HN 0.912 nan 8.150 nan 0.000 0.606 74 F N 0.243 120.135 119.950 -0.096 0.000 2.646 74 F HA 0.188 4.715 4.527 -0.001 0.000 0.336 74 F C 0.681 176.382 175.800 -0.165 0.000 1.437 74 F CA -0.693 57.193 58.000 -0.190 0.000 1.142 74 F CB 0.321 39.108 39.000 -0.355 0.000 1.530 74 F HN 0.138 nan 8.300 nan 0.000 0.591 75 T N 1.189 115.716 114.554 -0.045 0.000 2.819 75 T HA 0.291 4.640 4.350 -0.002 0.000 0.282 75 T C 1.226 175.898 174.700 -0.046 0.000 1.013 75 T CA 1.818 63.891 62.100 -0.046 0.000 1.159 75 T CB 0.249 69.083 68.868 -0.056 0.000 1.007 75 T HN 1.011 nan 8.240 nan 0.000 0.514 76 G N 2.785 111.556 108.800 -0.048 0.000 2.194 76 G HA2 -0.178 3.780 3.960 -0.002 0.000 0.236 76 G HA3 -0.178 3.780 3.960 -0.002 0.000 0.236 76 G C -0.004 174.850 174.900 -0.077 0.000 0.987 76 G CA -0.287 44.773 45.100 -0.066 0.000 0.635 76 G HN 0.622 nan 8.290 nan 0.000 0.520 77 E N 0.175 120.337 120.200 -0.064 0.000 2.232 77 E HA 0.749 5.098 4.350 -0.002 0.000 0.265 77 E C 0.592 177.192 176.600 -0.000 0.000 1.001 77 E CA -0.331 56.032 56.400 -0.061 0.000 0.870 77 E CB 1.885 31.500 29.700 -0.143 0.000 1.175 77 E HN 0.871 nan 8.360 nan 0.000 0.407 78 I N -2.530 118.055 120.570 0.026 0.000 2.828 78 I HA 0.551 4.720 4.170 -0.002 0.000 0.302 78 I C -0.204 175.966 176.117 0.088 0.000 1.101 78 I CA -0.907 60.422 61.300 0.047 0.000 1.031 78 I CB 2.255 40.267 38.000 0.020 0.000 1.231 78 I HN 0.350 nan 8.210 nan 0.000 0.427 79 S N 2.395 118.152 115.700 0.095 0.000 2.651 79 S HA 0.615 5.084 4.470 -0.002 0.000 0.291 79 S C -2.144 172.509 174.600 0.089 0.000 1.141 79 S CA -1.406 56.870 58.200 0.128 0.000 1.027 79 S CB 1.560 64.852 63.200 0.153 0.000 1.043 79 S HN 0.578 nan 8.310 nan 0.000 0.530 80 P HA -0.021 nan 4.420 nan 0.000 0.217 80 P C 1.639 178.929 177.300 -0.017 0.000 1.148 80 P CA 1.648 64.745 63.100 -0.006 0.000 0.828 80 P CB -0.382 31.250 31.700 -0.113 0.000 0.783 81 G N -0.816 107.993 108.800 0.015 0.000 2.422 81 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.218 81 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.218 81 G C 1.400 176.308 174.900 0.013 0.000 1.146 81 G CA 0.853 45.959 45.100 0.009 0.000 0.769 81 G HN 0.235 nan 8.290 nan 0.000 0.547 82 M N -0.150 119.467 119.600 0.028 0.000 2.200 82 M HA 0.142 4.621 4.480 -0.002 0.000 0.265 82 M C 2.492 178.801 176.300 0.015 0.000 1.066 82 M CA 0.890 56.204 55.300 0.023 0.000 1.127 82 M CB -0.291 32.327 32.600 0.030 0.000 1.379 82 M HN 0.163 nan 8.290 nan 0.000 0.420 83 I N 0.195 120.773 120.570 0.013 0.000 2.142 83 I HA -0.305 3.863 4.170 -0.002 0.000 0.240 83 I C 2.587 178.704 176.117 -0.000 0.000 1.078 83 I CA 1.345 62.651 61.300 0.009 0.000 1.343 83 I CB -0.502 37.503 38.000 0.008 0.000 1.046 83 I HN 0.244 nan 8.210 nan 0.000 0.405 84 K N 0.432 120.823 120.400 -0.015 0.000 2.032 84 K HA -0.281 4.038 4.320 -0.002 0.000 0.209 84 K C 1.796 178.389 176.600 -0.012 0.000 1.048 84 K CA 2.253 58.525 56.287 -0.025 0.000 0.927 84 K CB -0.517 31.958 32.500 -0.042 0.000 0.712 84 K HN 0.301 nan 8.250 nan 0.000 0.441 85 D N 0.250 120.648 120.400 -0.004 0.000 2.182 85 D HA -0.150 4.488 4.640 -0.002 0.000 0.201 85 D C 1.348 177.653 176.300 0.009 0.000 0.986 85 D CA 0.958 54.960 54.000 0.003 0.000 0.847 85 D CB 0.014 40.818 40.800 0.007 0.000 0.942 85 D HN 0.146 nan 8.370 nan 0.000 0.467 86 C N -0.632 118.676 119.300 0.012 0.000 2.576 86 C HA 0.463 4.921 4.460 -0.002 0.000 0.267 86 C C 1.961 176.961 174.990 0.018 0.000 1.364 86 C CA 0.505 59.535 59.018 0.021 0.000 1.723 86 C CB -1.052 26.705 27.740 0.027 0.000 1.778 86 C HN 0.663 nan 8.230 nan 0.000 0.572 87 G N 0.259 109.065 108.800 0.010 0.000 2.176 87 G HA2 -0.094 3.865 3.960 -0.002 0.000 0.253 87 G HA3 -0.094 3.865 3.960 -0.002 0.000 0.253 87 G C 0.150 175.058 174.900 0.014 0.000 0.979 87 G CA 0.222 45.328 45.100 0.008 0.000 0.641 87 G HN 0.898 nan 8.290 nan 0.000 0.530 88 A N 0.123 122.953 122.820 0.017 0.000 2.340 88 A HA 0.750 5.068 4.320 -0.002 0.000 0.268 88 A C 1.336 178.931 177.584 0.018 0.000 1.100 88 A CA 1.232 53.290 52.037 0.035 0.000 0.803 88 A CB 0.565 19.587 19.000 0.036 0.000 1.043 88 A HN 1.420 nan 8.150 nan 0.000 0.488 89 T N -2.489 112.093 114.554 0.046 0.000 3.040 89 T HA 0.312 4.660 4.350 -0.002 0.000 0.266 89 T C -0.268 174.280 174.700 -0.254 0.000 1.005 89 T CA -0.130 61.909 62.100 -0.100 0.000 0.906 89 T CB -0.242 68.548 68.868 -0.130 0.000 1.082 89 T HN 0.566 nan 8.240 nan 0.000 0.531 90 W N 0.016 121.316 121.300 0.001 0.000 2.975 90 W HA 0.750 5.408 4.660 -0.003 0.000 0.342 90 W C -1.328 175.185 176.519 -0.009 0.000 1.168 90 W CA -1.065 56.287 57.345 0.011 0.000 1.141 90 W CB 1.993 31.486 29.460 0.055 0.000 1.445 90 W HN -0.063 nan 8.180 nan 0.000 0.560 91 V N 2.362 122.454 119.914 0.296 0.000 2.808 91 V HA 0.597 4.716 4.120 -0.002 0.000 0.308 91 V C -1.384 174.808 176.094 0.163 0.000 1.099 91 V CA -0.975 61.422 62.300 0.161 0.000 0.920 91 V CB 1.943 33.811 31.823 0.075 0.000 1.014 91 V HN 0.317 nan 8.190 nan 0.000 0.425 92 V N 7.830 127.805 119.914 0.102 0.000 2.461 92 V HA 0.470 4.588 4.120 -0.002 0.000 0.275 92 V C -0.012 176.126 176.094 0.073 0.000 1.047 92 V CA -0.124 62.228 62.300 0.088 0.000 0.955 92 V CB 1.044 32.903 31.823 0.059 0.000 0.988 92 V HN 0.672 nan 8.190 nan 0.000 0.471 93 L N 3.642 124.908 121.223 0.072 0.000 2.381 93 L HA 0.753 5.092 4.340 -0.002 0.000 0.268 93 L C 0.959 177.860 176.870 0.052 0.000 0.997 93 L CA -0.285 54.586 54.840 0.050 0.000 0.818 93 L CB 1.960 44.033 42.059 0.022 0.000 1.310 93 L HN 0.821 nan 8.230 nan 0.000 0.416 94 G N 0.193 109.021 108.800 0.047 0.000 2.143 94 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.249 94 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.249 94 G C 0.338 175.257 174.900 0.031 0.000 0.981 94 G CA 0.008 45.121 45.100 0.022 0.000 0.665 94 G HN 0.783 nan 8.290 nan 0.000 0.528 95 H N 1.479 120.548 119.070 -0.002 0.000 3.038 95 H HA 0.195 4.749 4.556 -0.003 0.000 0.338 95 H C 2.137 177.468 175.328 0.005 0.000 1.041 95 H CA 1.246 57.298 56.048 0.007 0.000 1.394 95 H CB 0.858 30.633 29.762 0.023 0.000 1.357 95 H HN 0.406 nan 8.280 nan 0.000 0.600 96 S N 3.118 118.599 115.700 -0.365 0.000 2.402 96 S HA -0.217 4.252 4.470 -0.002 0.000 0.233 96 S C 1.596 176.274 174.600 0.131 0.000 1.030 96 S CA 1.632 59.795 58.200 -0.061 0.000 1.003 96 S CB -0.104 63.066 63.200 -0.050 0.000 0.813 96 S HN 0.746 nan 8.310 nan 0.000 0.477 97 E N 0.846 121.239 120.200 0.321 0.000 2.072 97 E HA -0.022 4.326 4.350 -0.002 0.000 0.191 97 E C 2.454 179.234 176.600 0.300 0.000 0.985 97 E CA 0.769 57.355 56.400 0.309 0.000 0.801 97 E CB -0.014 29.902 29.700 0.361 0.000 0.750 97 E HN 0.281 nan 8.360 nan 0.000 0.452 98 R N 0.706 121.391 120.500 0.309 0.000 2.081 98 R HA -0.051 4.287 4.340 -0.002 0.000 0.235 98 R C 2.166 178.536 176.300 0.116 0.000 1.131 98 R CA 1.245 57.508 56.100 0.270 0.000 0.960 98 R CB -0.571 29.823 30.300 0.155 0.000 0.856 98 R HN 0.195 nan 8.270 nan 0.000 0.436 99 R N -0.515 119.938 120.500 -0.078 0.000 2.073 99 R HA -0.027 4.312 4.340 -0.002 0.000 0.229 99 R C 1.874 177.971 176.300 -0.338 0.000 1.120 99 R CA 1.132 57.044 56.100 -0.313 0.000 0.967 99 R CB -0.142 29.745 30.300 -0.688 0.000 0.862 99 R HN 0.417 nan 8.270 nan 0.000 0.436 100 H N -1.263 117.820 119.070 0.022 0.000 2.639 100 H HA 0.163 4.717 4.556 -0.002 0.000 0.267 100 H C 1.879 177.151 175.328 -0.092 0.000 0.958 100 H CA 0.528 56.561 56.048 -0.024 0.000 1.221 100 H CB 0.651 30.398 29.762 -0.025 0.000 1.446 100 H HN -0.023 nan 8.280 nan 0.000 0.512 101 V N -0.137 119.721 119.914 -0.094 0.000 2.795 101 V HA -0.036 4.083 4.120 -0.002 0.000 0.243 101 V C 1.043 176.779 176.094 -0.597 0.000 1.069 101 V CA 0.986 63.034 62.300 -0.420 0.000 1.089 101 V CB -0.148 31.259 31.823 -0.693 0.000 0.756 101 V HN 0.109 nan 8.190 nan 0.000 0.471 102 F N 0.705 120.671 119.950 0.026 0.000 2.639 102 F HA 0.527 5.052 4.527 -0.003 0.000 0.302 102 F C 1.758 177.560 175.800 0.005 0.000 1.097 102 F CA 0.149 58.157 58.000 0.014 0.000 1.294 102 F CB -0.247 38.760 39.000 0.011 0.000 1.027 102 F HN 0.204 nan 8.300 nan 0.000 0.550 103 G N 1.114 109.963 108.800 0.082 0.000 2.321 103 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.287 103 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.287 103 G C 0.106 175.036 174.900 0.050 0.000 1.018 103 G CA -0.014 45.115 45.100 0.050 0.000 0.855 103 G HN 0.448 nan 8.290 nan 0.000 0.507 104 E N 0.931 121.162 120.200 0.052 0.000 2.299 104 E HA 0.342 4.690 4.350 -0.002 0.000 0.272 104 E C 1.113 177.711 176.600 -0.003 0.000 1.043 104 E CA 0.417 56.838 56.400 0.036 0.000 0.895 104 E CB 0.612 30.339 29.700 0.045 0.000 1.011 104 E HN 0.566 nan 8.360 nan 0.000 0.432 105 S N 2.705 118.408 115.700 0.006 0.000 2.614 105 S HA 0.060 4.529 4.470 -0.002 0.000 0.265 105 S C 0.751 175.344 174.600 -0.012 0.000 1.303 105 S CA -0.804 57.395 58.200 -0.003 0.000 1.000 105 S CB 1.208 64.412 63.200 0.008 0.000 0.935 105 S HN 0.406 nan 8.310 nan 0.000 0.551 106 D N 0.847 121.241 120.400 -0.011 0.000 2.133 106 D HA -0.173 4.466 4.640 -0.002 0.000 0.195 106 D C 1.751 178.043 176.300 -0.013 0.000 0.997 106 D CA 1.749 55.742 54.000 -0.011 0.000 0.840 106 D CB -0.325 40.474 40.800 -0.001 0.000 0.947 106 D HN 0.884 nan 8.370 nan 0.000 0.452 107 E N 0.585 120.780 120.200 -0.009 0.000 2.058 107 E HA -0.166 4.183 4.350 -0.002 0.000 0.194 107 E C 2.386 178.965 176.600 -0.035 0.000 0.997 107 E CA 0.504 56.895 56.400 -0.016 0.000 0.801 107 E CB -0.200 29.495 29.700 -0.009 0.000 0.746 107 E HN 0.202 nan 8.360 nan 0.000 0.450 108 L N 0.759 121.962 121.223 -0.034 0.000 2.012 108 L HA -0.210 4.128 4.340 -0.002 0.000 0.210 108 L C 2.514 179.344 176.870 -0.067 0.000 1.073 108 L CA 1.363 56.170 54.840 -0.056 0.000 0.748 108 L CB -0.266 41.780 42.059 -0.021 0.000 0.891 108 L HN 0.309 nan 8.230 nan 0.000 0.431 109 I N -0.525 120.020 120.570 -0.042 0.000 2.226 109 I HA -0.225 3.943 4.170 -0.002 0.000 0.245 109 I C 2.574 178.662 176.117 -0.050 0.000 1.100 109 I CA 1.250 62.527 61.300 -0.039 0.000 1.374 109 I CB -0.761 37.223 38.000 -0.026 0.000 1.057 109 I HN 0.324 nan 8.210 nan 0.000 0.413 110 G N 0.038 108.811 108.800 -0.046 0.000 2.459 110 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.217 110 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.217 110 G C 1.560 176.421 174.900 -0.064 0.000 1.183 110 G CA 0.602 45.673 45.100 -0.048 0.000 0.776 110 G HN 0.398 nan 8.290 nan 0.000 0.552 111 Q N 0.042 119.794 119.800 -0.080 0.000 2.124 111 Q HA -0.058 4.281 4.340 -0.002 0.000 0.202 111 Q C 2.625 178.558 176.000 -0.113 0.000 0.977 111 Q CA 1.320 57.059 55.803 -0.106 0.000 0.850 111 Q CB -0.119 28.529 28.738 -0.150 0.000 0.901 111 Q HN 0.433 nan 8.270 nan 0.000 0.429 112 K N -0.061 120.265 120.400 -0.123 0.000 2.057 112 K HA -0.115 4.204 4.320 -0.002 0.000 0.207 112 K C 2.091 178.662 176.600 -0.049 0.000 1.049 112 K CA 1.238 57.468 56.287 -0.095 0.000 0.931 112 K CB -0.072 32.377 32.500 -0.084 0.000 0.714 112 K HN 0.016 nan 8.250 nan 0.000 0.440 113 V N 1.423 121.300 119.914 -0.063 0.000 2.295 113 V HA -0.275 3.843 4.120 -0.002 0.000 0.246 113 V C 2.355 178.392 176.094 -0.095 0.000 1.049 113 V CA 2.117 64.368 62.300 -0.081 0.000 1.024 113 V CB -0.687 31.076 31.823 -0.100 0.000 0.648 113 V HN 0.375 nan 8.190 nan 0.000 0.447 114 A N -0.615 122.158 122.820 -0.079 0.000 1.902 114 A HA -0.308 4.010 4.320 -0.002 0.000 0.217 114 A C 2.114 179.668 177.584 -0.050 0.000 1.181 114 A CA 2.425 54.417 52.037 -0.074 0.000 0.623 114 A CB -0.800 18.167 19.000 -0.054 0.000 0.818 114 A HN 0.768 nan 8.150 nan 0.000 0.443 115 H N -0.377 118.623 119.070 -0.117 0.000 2.363 115 H HA 0.197 4.752 4.556 -0.002 0.000 0.301 115 H C 2.157 177.426 175.328 -0.099 0.000 1.074 115 H CA 1.589 57.572 56.048 -0.109 0.000 1.354 115 H CB -0.278 29.405 29.762 -0.132 0.000 1.397 115 H HN 0.361 nan 8.280 nan 0.000 0.516 116 A N 0.879 123.602 122.820 -0.162 0.000 1.883 116 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 116 A C 2.511 179.964 177.584 -0.219 0.000 1.186 116 A CA 1.705 53.624 52.037 -0.196 0.000 0.624 116 A CB -1.018 17.924 19.000 -0.096 0.000 0.822 116 A HN 0.480 nan 8.150 nan 0.000 0.444 117 L N 0.337 121.449 121.223 -0.185 0.000 2.046 117 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 117 L C 2.986 179.746 176.870 -0.184 0.000 1.077 117 L CA 1.685 56.413 54.840 -0.186 0.000 0.747 117 L CB -0.524 41.426 42.059 -0.182 0.000 0.896 117 L HN 0.628 nan 8.230 nan 0.000 0.432 118 S N -1.059 114.529 115.700 -0.186 0.000 2.474 118 S HA -0.129 4.340 4.470 -0.002 0.000 0.235 118 S C 1.585 176.069 174.600 -0.193 0.000 0.997 118 S CA 0.818 58.921 58.200 -0.162 0.000 0.949 118 S CB -0.196 62.932 63.200 -0.120 0.000 0.766 118 S HN 0.399 nan 8.310 nan 0.000 0.517 119 E N 0.631 120.668 120.200 -0.272 0.000 2.479 119 E HA 0.222 4.571 4.350 -0.002 0.000 0.193 119 E C 1.310 177.802 176.600 -0.180 0.000 1.049 119 E CA 0.540 56.791 56.400 -0.248 0.000 0.870 119 E CB 0.192 29.683 29.700 -0.348 0.000 0.944 119 E HN 0.724 nan 8.360 nan 0.000 0.492 120 G N 1.263 109.957 108.800 -0.177 0.000 2.141 120 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.231 120 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.231 120 G C -0.021 174.757 174.900 -0.203 0.000 0.984 120 G CA -0.018 44.983 45.100 -0.165 0.000 0.660 120 G HN 0.150 nan 8.290 nan 0.000 0.525 121 L N 1.330 122.423 121.223 -0.217 0.000 2.375 121 L HA 0.740 5.079 4.340 -0.002 0.000 0.271 121 L C 1.303 177.962 176.870 -0.352 0.000 1.107 121 L CA 0.105 54.791 54.840 -0.255 0.000 0.806 121 L CB 1.065 43.020 42.059 -0.172 0.000 1.146 121 L HN 0.297 nan 8.230 nan 0.000 0.447 122 G N 2.158 110.588 108.800 -0.617 0.000 2.476 122 G HA2 0.513 4.472 3.960 -0.002 0.000 0.269 122 G HA3 0.513 4.472 3.960 -0.002 0.000 0.269 122 G C -1.189 173.586 174.900 -0.209 0.000 1.195 122 G CA -0.309 44.302 45.100 -0.815 0.000 0.843 122 G HN 0.420 nan 8.290 nan 0.000 0.545 123 V N 1.958 121.914 119.914 0.070 0.000 2.540 123 V HA 0.347 4.466 4.120 -0.002 0.000 0.302 123 V C -0.198 176.095 176.094 0.332 0.000 1.035 123 V CA -0.537 61.892 62.300 0.216 0.000 0.873 123 V CB 1.767 33.604 31.823 0.022 0.000 0.992 123 V HN 0.621 nan 8.190 nan 0.000 0.428 124 I N 4.389 125.118 120.570 0.263 0.000 2.307 124 I HA 0.568 4.737 4.170 -0.002 0.000 0.287 124 I C 0.533 176.688 176.117 0.063 0.000 1.054 124 I CA -0.122 61.227 61.300 0.082 0.000 1.218 124 I CB 1.268 39.277 38.000 0.014 0.000 1.398 124 I HN 0.687 nan 8.210 nan 0.000 0.475 125 A N 6.377 129.220 122.820 0.039 0.000 2.249 125 A HA 0.543 4.862 4.320 -0.002 0.000 0.314 125 A C -0.346 177.253 177.584 0.025 0.000 1.290 125 A CA -0.394 51.660 52.037 0.028 0.000 0.893 125 A CB 0.269 19.275 19.000 0.009 0.000 1.165 125 A HN 0.758 nan 8.150 nan 0.000 0.530 126 C N 4.250 123.562 119.300 0.019 0.000 2.401 126 C HA 0.747 5.206 4.460 -0.002 0.000 0.365 126 C C 0.473 175.459 174.990 -0.008 0.000 1.250 126 C CA -0.578 58.437 59.018 -0.005 0.000 2.131 126 C CB -0.096 27.624 27.740 -0.033 0.000 2.445 126 C HN 0.758 nan 8.230 nan 0.000 0.550 127 I N 0.208 120.783 120.570 0.008 0.000 3.264 127 I HA 1.000 5.169 4.170 -0.002 0.000 0.315 127 I C -0.281 175.872 176.117 0.062 0.000 1.154 127 I CA -0.512 60.814 61.300 0.043 0.000 0.962 127 I CB 1.623 39.663 38.000 0.066 0.000 1.265 127 I HN 0.880 nan 8.210 nan 0.000 0.463 128 G N 2.530 111.402 108.800 0.119 0.000 2.368 128 G HA2 0.316 4.274 3.960 -0.002 0.000 0.303 128 G HA3 0.316 4.274 3.960 -0.002 0.000 0.303 128 G C -1.736 173.268 174.900 0.173 0.000 1.590 128 G CA -0.607 44.572 45.100 0.133 0.000 0.938 128 G HN 1.091 nan 8.290 nan 0.000 0.675 129 E N 1.433 121.777 120.200 0.240 0.000 2.214 129 E HA 0.520 4.869 4.350 -0.002 0.000 0.274 129 E C -0.381 176.324 176.600 0.174 0.000 0.977 129 E CA -0.509 55.999 56.400 0.180 0.000 0.827 129 E CB 1.959 31.746 29.700 0.146 0.000 1.130 129 E HN 0.489 nan 8.360 nan 0.000 0.394 130 K N 1.368 121.796 120.400 0.048 0.000 2.102 130 K HA 0.113 4.432 4.320 -0.002 0.000 0.244 130 K C 1.089 177.754 176.600 0.109 0.000 1.021 130 K CA -0.676 55.613 56.287 0.002 0.000 0.913 130 K CB 0.688 33.105 32.500 -0.138 0.000 1.062 130 K HN 0.310 nan 8.250 nan 0.000 0.485 131 L N 2.190 123.487 121.223 0.123 0.000 2.012 131 L HA -0.241 4.097 4.340 -0.002 0.000 0.210 131 L C 1.853 178.753 176.870 0.050 0.000 1.073 131 L CA 2.101 57.030 54.840 0.149 0.000 0.748 131 L CB -0.658 41.481 42.059 0.133 0.000 0.891 131 L HN 0.842 nan 8.230 nan 0.000 0.431 132 D N -1.196 119.216 120.400 0.019 0.000 2.178 132 D HA -0.244 4.394 4.640 -0.002 0.000 0.201 132 D C 1.721 178.013 176.300 -0.013 0.000 0.980 132 D CA 1.613 55.612 54.000 -0.001 0.000 0.842 132 D CB -0.481 40.316 40.800 -0.005 0.000 0.948 132 D HN 0.585 nan 8.370 nan 0.000 0.472 133 E N 0.113 120.307 120.200 -0.010 0.000 2.107 133 E HA -0.106 4.243 4.350 -0.002 0.000 0.191 133 E C 2.295 178.860 176.600 -0.059 0.000 0.982 133 E CA 0.577 56.964 56.400 -0.022 0.000 0.809 133 E CB -0.015 29.684 29.700 -0.002 0.000 0.756 133 E HN 0.210 nan 8.360 nan 0.000 0.459 134 R N 1.364 121.815 120.500 -0.081 0.000 2.075 134 R HA -0.130 4.209 4.340 -0.002 0.000 0.232 134 R C 1.807 178.004 176.300 -0.172 0.000 1.126 134 R CA 1.442 57.422 56.100 -0.200 0.000 0.963 134 R CB 0.111 30.175 30.300 -0.393 0.000 0.858 134 R HN 0.122 nan 8.270 nan 0.000 0.435 135 E N -0.335 119.801 120.200 -0.107 0.000 2.274 135 E HA -0.086 4.262 4.350 -0.002 0.000 0.194 135 E C 1.545 178.106 176.600 -0.065 0.000 0.996 135 E CA 0.755 57.106 56.400 -0.081 0.000 0.840 135 E CB 0.095 29.770 29.700 -0.043 0.000 0.772 135 E HN 0.438 nan 8.360 nan 0.000 0.491 136 A N 0.573 123.359 122.820 -0.058 0.000 2.206 136 A HA 0.188 4.507 4.320 -0.002 0.000 0.211 136 A C 1.834 179.384 177.584 -0.056 0.000 1.158 136 A CA 0.873 52.882 52.037 -0.046 0.000 0.761 136 A CB -0.373 18.606 19.000 -0.034 0.000 0.801 136 A HN 0.339 nan 8.150 nan 0.000 0.473 137 G N -0.318 108.434 108.800 -0.081 0.000 2.157 137 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.248 137 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.248 137 G C 0.581 175.424 174.900 -0.094 0.000 0.979 137 G CA 0.408 45.455 45.100 -0.088 0.000 0.650 137 G HN 1.338 nan 8.290 nan 0.000 0.529 138 I N -2.167 118.349 120.570 -0.090 0.000 3.850 138 I HA 0.438 4.607 4.170 -0.002 0.000 0.333 138 I C 1.581 177.629 176.117 -0.114 0.000 1.511 138 I CA 0.366 61.614 61.300 -0.088 0.000 1.199 138 I CB -0.063 37.905 38.000 -0.053 0.000 1.217 138 I HN -0.101 nan 8.210 nan 0.000 0.423 139 T N 1.156 115.623 114.554 -0.145 0.000 2.665 139 T HA -0.203 4.145 4.350 -0.002 0.000 0.268 139 T C 1.659 176.216 174.700 -0.238 0.000 1.035 139 T CA 2.345 64.352 62.100 -0.154 0.000 1.151 139 T CB -0.142 68.618 68.868 -0.179 0.000 0.862 139 T HN 0.580 nan 8.240 nan 0.000 0.438 140 E N 0.339 120.325 120.200 -0.357 0.000 2.051 140 E HA -0.148 4.201 4.350 -0.002 0.000 0.192 140 E C 2.319 178.549 176.600 -0.617 0.000 0.991 140 E CA 1.056 57.020 56.400 -0.728 0.000 0.799 140 E CB -0.087 29.197 29.700 -0.693 0.000 0.748 140 E HN 0.404 nan 8.360 nan 0.000 0.449 141 K N 0.699 120.940 120.400 -0.265 0.000 2.032 141 K HA -0.163 4.155 4.320 -0.002 0.000 0.209 141 K C 2.063 178.635 176.600 -0.046 0.000 1.048 141 K CA 1.398 57.634 56.287 -0.085 0.000 0.927 141 K CB -0.052 32.429 32.500 -0.032 0.000 0.712 141 K HN -0.047 nan 8.250 nan 0.000 0.441 142 V N 0.594 120.471 119.914 -0.061 0.000 2.261 142 V HA -0.216 3.902 4.120 -0.002 0.000 0.246 142 V C 2.302 178.391 176.094 -0.008 0.000 1.047 142 V CA 1.632 63.925 62.300 -0.011 0.000 1.015 142 V CB -0.189 31.640 31.823 0.010 0.000 0.642 142 V HN 0.224 nan 8.190 nan 0.000 0.446 143 V N -0.878 119.005 119.914 -0.051 0.000 2.515 143 V HA -0.162 3.956 4.120 -0.002 0.000 0.250 143 V C 2.201 178.301 176.094 0.010 0.000 1.058 143 V CA 1.739 64.028 62.300 -0.018 0.000 1.064 143 V CB -0.496 31.306 31.823 -0.036 0.000 0.675 143 V HN 0.429 nan 8.190 nan 0.000 0.461 144 F N 0.366 120.195 119.950 -0.202 0.000 2.187 144 F HA -0.005 4.521 4.527 -0.003 0.000 0.295 144 F C 2.432 178.014 175.800 -0.362 0.000 1.091 144 F CA 1.414 59.169 58.000 -0.409 0.000 1.308 144 F CB -0.999 37.922 39.000 -0.133 0.000 1.030 144 F HN 0.253 nan 8.300 nan 0.000 0.487 145 E N 0.559 120.795 120.200 0.060 0.000 2.077 145 E HA -0.204 4.144 4.350 -0.002 0.000 0.193 145 E C 2.062 178.643 176.600 -0.031 0.000 0.989 145 E CA 1.510 57.930 56.400 0.034 0.000 0.800 145 E CB -0.278 29.455 29.700 0.055 0.000 0.746 145 E HN 0.442 nan 8.360 nan 0.000 0.452 146 Q N -0.782 118.991 119.800 -0.046 0.000 2.079 146 Q HA -0.097 4.242 4.340 -0.002 0.000 0.200 146 Q C 2.196 178.131 176.000 -0.107 0.000 0.974 146 Q CA 1.920 57.694 55.803 -0.048 0.000 0.840 146 Q CB -0.119 28.609 28.738 -0.016 0.000 0.898 146 Q HN 0.292 nan 8.270 nan 0.000 0.430 147 T N 1.206 115.620 114.554 -0.234 0.000 2.788 147 T HA -0.165 4.184 4.350 -0.002 0.000 0.268 147 T C 1.675 176.112 174.700 -0.438 0.000 1.044 147 T CA 1.259 63.129 62.100 -0.384 0.000 1.139 147 T CB -0.118 68.345 68.868 -0.675 0.000 0.867 147 T HN 0.241 nan 8.240 nan 0.000 0.454 148 K N 0.988 121.102 120.400 -0.477 0.000 2.032 148 K HA -0.118 4.201 4.320 -0.002 0.000 0.209 148 K C 2.173 178.838 176.600 0.108 0.000 1.048 148 K CA 1.348 57.641 56.287 0.010 0.000 0.927 148 K CB -0.332 32.307 32.500 0.232 0.000 0.712 148 K HN 0.195 nan 8.250 nan 0.000 0.441 149 V N 1.605 121.540 119.914 0.034 0.000 2.407 149 V HA -0.248 3.871 4.120 -0.002 0.000 0.248 149 V C 2.337 178.445 176.094 0.024 0.000 1.055 149 V CA 1.657 63.978 62.300 0.036 0.000 1.049 149 V CB -0.392 31.439 31.823 0.013 0.000 0.662 149 V HN 0.298 nan 8.190 nan 0.000 0.455 150 I N 0.752 121.326 120.570 0.007 0.000 2.142 150 I HA -0.247 3.922 4.170 -0.002 0.000 0.240 150 I C 2.722 178.846 176.117 0.011 0.000 1.078 150 I CA 1.685 62.978 61.300 -0.011 0.000 1.343 150 I CB -0.649 37.346 38.000 -0.007 0.000 1.046 150 I HN 0.268 nan 8.210 nan 0.000 0.405 151 A N 0.248 123.179 122.820 0.184 0.000 1.940 151 A HA -0.265 4.054 4.320 -0.002 0.000 0.219 151 A C 1.931 179.656 177.584 0.236 0.000 1.176 151 A CA 2.100 54.379 52.037 0.403 0.000 0.631 151 A CB -0.688 18.783 19.000 0.785 0.000 0.814 151 A HN 0.388 nan 8.150 nan 0.000 0.446 152 D N 0.133 120.639 120.400 0.176 0.000 2.228 152 D HA -0.107 4.531 4.640 -0.002 0.000 0.203 152 D C 0.877 177.197 176.300 0.033 0.000 0.988 152 D CA 1.000 55.063 54.000 0.105 0.000 0.864 152 D CB -0.227 40.624 40.800 0.085 0.000 0.928 152 D HN 0.495 nan 8.370 nan 0.000 0.469 153 N N -0.086 118.605 118.700 -0.014 0.000 2.234 153 N HA 0.054 4.793 4.740 -0.002 0.000 0.227 153 N C -0.659 174.763 175.510 -0.147 0.000 1.151 153 N CA 0.028 53.038 53.050 -0.067 0.000 0.865 153 N CB 2.131 40.579 38.487 -0.065 0.000 1.066 153 N HN -0.055 nan 8.380 nan 0.000 0.515 154 V N 1.196 120.988 119.914 -0.202 0.000 2.384 154 V HA 0.245 4.363 4.120 -0.002 0.000 0.287 154 V C 0.743 176.690 176.094 -0.244 0.000 1.020 154 V CA -0.450 61.610 62.300 -0.401 0.000 0.850 154 V CB 2.173 33.387 31.823 -1.015 0.000 0.987 154 V HN -0.013 nan 8.190 nan 0.000 0.436 155 K N 1.697 121.980 120.400 -0.195 0.000 2.348 155 K HA 0.185 4.504 4.320 -0.002 0.000 0.194 155 K C -0.008 176.558 176.600 -0.058 0.000 1.052 155 K CA 0.199 56.438 56.287 -0.080 0.000 1.004 155 K CB 0.487 32.952 32.500 -0.057 0.000 0.873 155 K HN 0.640 nan 8.250 nan 0.000 0.523 156 D N -0.890 119.423 120.400 -0.144 0.000 2.358 156 D HA 0.112 4.751 4.640 -0.002 0.000 0.253 156 D C -0.425 175.820 176.300 -0.092 0.000 1.288 156 D CA -0.611 53.353 54.000 -0.059 0.000 0.950 156 D CB 0.285 41.053 40.800 -0.053 0.000 1.197 156 D HN -0.028 nan 8.370 nan 0.000 0.550 157 W N 2.152 123.453 121.300 0.001 0.000 2.525 157 W HA -0.074 4.585 4.660 -0.002 0.000 0.259 157 W C 2.474 179.001 176.519 0.012 0.000 1.253 157 W CA 0.858 58.210 57.345 0.011 0.000 1.262 157 W CB -0.028 29.444 29.460 0.021 0.000 1.122 157 W HN 0.504 nan 8.180 nan 0.000 0.607 158 S N 0.244 116.052 115.700 0.180 0.000 2.440 158 S HA -0.166 4.303 4.470 -0.002 0.000 0.238 158 S C 1.426 176.068 174.600 0.069 0.000 1.010 158 S CA 1.046 59.316 58.200 0.117 0.000 0.972 158 S CB -0.271 62.974 63.200 0.074 0.000 0.774 158 S HN 0.331 nan 8.310 nan 0.000 0.501 159 K N 0.649 121.048 120.400 -0.000 0.000 2.399 159 K HA 0.359 4.677 4.320 -0.002 0.000 0.204 159 K C -0.837 175.734 176.600 -0.049 0.000 1.023 159 K CA -0.094 56.132 56.287 -0.101 0.000 1.127 159 K CB 1.044 33.422 32.500 -0.204 0.000 0.856 159 K HN 0.235 nan 8.250 nan 0.000 0.514 160 V N 1.336 121.290 119.914 0.067 0.000 2.628 160 V HA 0.370 4.489 4.120 -0.002 0.000 0.306 160 V C -0.320 175.882 176.094 0.181 0.000 1.045 160 V CA -0.906 61.456 62.300 0.103 0.000 0.905 160 V CB 2.243 34.022 31.823 -0.072 0.000 0.997 160 V HN -0.224 nan 8.190 nan 0.000 0.436 161 V N 4.792 124.769 119.914 0.104 0.000 2.588 161 V HA 0.447 4.566 4.120 -0.002 0.000 0.304 161 V C -0.594 175.479 176.094 -0.035 0.000 1.042 161 V CA -0.640 61.603 62.300 -0.094 0.000 0.877 161 V CB 2.028 33.492 31.823 -0.599 0.000 0.996 161 V HN 0.545 nan 8.190 nan 0.000 0.425 162 L N 3.857 125.086 121.223 0.011 0.000 2.289 162 L HA 0.747 5.085 4.340 -0.002 0.000 0.285 162 L C 0.301 177.163 176.870 -0.013 0.000 1.049 162 L CA -0.037 54.824 54.840 0.036 0.000 0.804 162 L CB 1.529 43.635 42.059 0.078 0.000 1.195 162 L HN 0.835 nan 8.230 nan 0.000 0.428 163 A N 4.831 127.654 122.820 0.005 0.000 2.304 163 A HA 0.379 4.698 4.320 -0.002 0.000 0.314 163 A C -1.275 176.336 177.584 0.046 0.000 1.187 163 A CA -0.492 51.556 52.037 0.018 0.000 0.810 163 A CB 0.670 19.675 19.000 0.008 0.000 1.183 163 A HN 0.569 nan 8.150 nan 0.000 0.487 164 Y N 2.347 122.608 120.300 -0.065 0.000 2.425 164 Y HA 0.420 4.968 4.550 -0.002 0.000 0.347 164 Y C -0.099 175.771 175.900 -0.050 0.000 0.976 164 Y CA -0.490 57.587 58.100 -0.039 0.000 1.190 164 Y CB 0.702 39.135 38.460 -0.046 0.000 1.136 164 Y HN 0.682 nan 8.280 nan 0.000 0.517 165 E N 8.859 128.694 120.200 -0.608 0.000 2.081 165 E HA 0.216 4.565 4.350 -0.002 0.000 0.276 165 E C -2.500 173.576 176.600 -0.872 0.000 0.950 165 E CA -2.289 53.706 56.400 -0.675 0.000 0.776 165 E CB 0.821 30.268 29.700 -0.421 0.000 1.094 165 E HN 0.465 nan 8.360 nan 0.000 0.402 166 P HA 0.000 nan 4.420 nan 0.000 0.244 166 P C 0.854 177.746 177.300 -0.679 0.000 1.769 166 P CA 0.020 62.703 63.100 -0.696 0.000 1.102 166 P CB 0.299 31.641 31.700 -0.597 0.000 1.937 167 V N 2.235 121.944 119.914 -0.341 0.000 2.469 167 V HA -0.203 3.915 4.120 -0.002 0.000 0.251 167 V C 2.280 178.267 176.094 -0.179 0.000 1.064 167 V CA 1.828 63.990 62.300 -0.229 0.000 1.066 167 V CB -1.417 30.324 31.823 -0.136 0.000 0.667 167 V HN 0.566 nan 8.190 nan 0.000 0.461 168 W N 0.863 122.118 121.300 -0.075 0.000 2.480 168 W HA 0.007 4.665 4.660 -0.003 0.000 0.257 168 W C 1.414 177.921 176.519 -0.020 0.000 1.235 168 W CA 0.893 58.214 57.345 -0.040 0.000 1.218 168 W CB -0.704 28.753 29.460 -0.005 0.000 1.131 168 W HN 0.359 nan 8.180 nan 0.000 0.606 169 A N 0.530 122.992 122.820 -0.597 0.000 2.564 169 A HA 0.399 4.718 4.320 -0.002 0.000 0.279 169 A C 0.120 177.519 177.584 -0.307 0.000 1.232 169 A CA -0.420 51.272 52.037 -0.576 0.000 0.950 169 A CB -0.427 17.896 19.000 -1.129 0.000 1.138 169 A HN 0.169 nan 8.150 nan 0.000 0.526 170 I N 0.096 120.537 120.570 -0.216 0.000 2.312 170 I HA 0.434 4.602 4.170 -0.002 0.000 0.290 170 I C 1.506 177.576 176.117 -0.078 0.000 1.008 170 I CA 0.510 61.727 61.300 -0.139 0.000 1.226 170 I CB 1.200 39.122 38.000 -0.129 0.000 1.371 170 I HN 0.427 nan 8.210 nan 0.000 0.468 171 G N 4.375 113.141 108.800 -0.058 0.000 2.934 171 G HA2 -0.456 3.503 3.960 -0.002 0.000 0.231 171 G HA3 -0.456 3.503 3.960 -0.002 0.000 0.231 171 G C 1.222 176.110 174.900 -0.021 0.000 1.235 171 G CA 1.121 46.201 45.100 -0.033 0.000 0.812 171 G HN 0.625 nan 8.290 nan 0.000 0.521 172 T N -1.218 113.325 114.554 -0.019 0.000 2.731 172 T HA 0.017 4.366 4.350 -0.002 0.000 0.259 172 T C 2.936 177.644 174.700 0.013 0.000 1.054 172 T CA 3.212 65.313 62.100 0.003 0.000 1.158 172 T CB -0.880 68.001 68.868 0.020 0.000 0.847 172 T HN 2.632 nan 8.240 nan 0.000 0.470 173 G N 0.117 108.921 108.800 0.007 0.000 2.425 173 G HA2 -0.077 3.881 3.960 -0.002 0.000 0.177 173 G HA3 -0.077 3.881 3.960 -0.002 0.000 0.177 173 G C 0.020 174.937 174.900 0.027 0.000 0.999 173 G CA -0.181 44.928 45.100 0.014 0.000 0.723 173 G HN 0.587 nan 8.290 nan 0.000 0.491 174 K N 1.116 121.539 120.400 0.039 0.000 2.098 174 K HA 0.645 4.964 4.320 -0.002 0.000 0.257 174 K C -0.508 176.089 176.600 -0.005 0.000 0.999 174 K CA 0.052 56.386 56.287 0.077 0.000 0.924 174 K CB 1.329 33.963 32.500 0.223 0.000 1.028 174 K HN 0.117 nan 8.250 nan 0.000 0.466 175 T N 0.588 115.165 114.554 0.039 0.000 2.848 175 T HA 0.395 4.743 4.350 -0.002 0.000 0.285 175 T C -0.629 174.108 174.700 0.061 0.000 0.995 175 T CA -0.708 61.392 62.100 0.000 0.000 0.970 175 T CB 1.651 70.536 68.868 0.027 0.000 0.976 175 T HN 0.572 nan 8.240 nan 0.000 0.441 176 A N 3.176 125.995 122.820 -0.002 0.000 2.354 176 A HA 0.569 4.888 4.320 -0.002 0.000 0.281 176 A C 0.994 178.673 177.584 0.159 0.000 1.174 176 A CA -0.614 51.520 52.037 0.162 0.000 0.828 176 A CB -0.314 18.769 19.000 0.139 0.000 1.099 176 A HN 0.890 nan 8.150 nan 0.000 0.516 177 T N 1.318 115.982 114.554 0.183 0.000 2.860 177 T HA 0.301 4.649 4.350 -0.002 0.000 0.299 177 T C -1.708 173.015 174.700 0.040 0.000 1.045 177 T CA -1.035 61.123 62.100 0.096 0.000 1.071 177 T CB 0.490 69.412 68.868 0.090 0.000 0.985 177 T HN 0.328 nan 8.240 nan 0.000 0.537 178 P HA -0.109 nan 4.420 nan 0.000 0.216 178 P C 1.607 178.881 177.300 -0.045 0.000 1.150 178 P CA 1.058 64.118 63.100 -0.067 0.000 0.843 178 P CB 0.036 31.715 31.700 -0.035 0.000 0.787 179 Q N -0.518 119.283 119.800 0.002 0.000 2.050 179 Q HA -0.164 4.175 4.340 -0.002 0.000 0.202 179 Q C 2.332 178.356 176.000 0.039 0.000 0.980 179 Q CA 1.601 57.413 55.803 0.014 0.000 0.840 179 Q CB -0.942 27.810 28.738 0.023 0.000 0.898 179 Q HN 0.379 nan 8.270 nan 0.000 0.424 180 Q N -0.452 119.399 119.800 0.086 0.000 2.124 180 Q HA -0.130 4.208 4.340 -0.002 0.000 0.202 180 Q C 2.033 178.152 176.000 0.199 0.000 0.977 180 Q CA 1.312 57.207 55.803 0.154 0.000 0.850 180 Q CB -0.249 28.648 28.738 0.265 0.000 0.901 180 Q HN 0.438 nan 8.270 nan 0.000 0.429 181 A N 0.773 123.685 122.820 0.154 0.000 1.877 181 A HA -0.281 4.037 4.320 -0.002 0.000 0.216 181 A C 2.048 179.675 177.584 0.072 0.000 1.186 181 A CA 1.740 53.866 52.037 0.147 0.000 0.620 181 A CB -0.621 18.185 19.000 -0.324 0.000 0.822 181 A HN 0.297 nan 8.150 nan 0.000 0.443 182 Q N 0.572 120.352 119.800 -0.034 0.000 2.061 182 Q HA -0.235 4.104 4.340 -0.002 0.000 0.204 182 Q C 1.935 177.964 176.000 0.048 0.000 0.984 182 Q CA 2.574 58.363 55.803 -0.023 0.000 0.846 182 Q CB -0.522 28.196 28.738 -0.033 0.000 0.902 182 Q HN 0.794 nan 8.270 nan 0.000 0.421 183 E N -0.974 119.251 120.200 0.042 0.000 2.085 183 E HA -0.177 4.171 4.350 -0.002 0.000 0.194 183 E C 1.735 178.347 176.600 0.019 0.000 0.994 183 E CA 1.769 58.188 56.400 0.030 0.000 0.801 183 E CB -0.141 29.569 29.700 0.017 0.000 0.743 183 E HN 0.283 nan 8.360 nan 0.000 0.453 184 V N 1.225 121.137 119.914 -0.004 0.000 2.323 184 V HA -0.217 3.902 4.120 -0.002 0.000 0.244 184 V C 2.396 178.440 176.094 -0.084 0.000 1.041 184 V CA 2.023 64.233 62.300 -0.150 0.000 1.025 184 V CB -0.834 30.682 31.823 -0.511 0.000 0.656 184 V HN 0.429 nan 8.190 nan 0.000 0.451 185 H N -0.020 118.986 119.070 -0.107 0.000 2.319 185 H HA -0.238 4.317 4.556 -0.002 0.000 0.299 185 H C 2.474 177.808 175.328 0.009 0.000 1.092 185 H CA 2.150 58.184 56.048 -0.023 0.000 1.302 185 H CB 0.115 29.893 29.762 0.027 0.000 1.373 185 H HN 0.569 nan 8.280 nan 0.000 0.497 186 E N 1.371 121.657 120.200 0.143 0.000 2.085 186 E HA -0.177 4.172 4.350 -0.002 0.000 0.194 186 E C 2.036 178.692 176.600 0.094 0.000 0.994 186 E CA 1.169 57.624 56.400 0.093 0.000 0.801 186 E CB 0.103 29.844 29.700 0.068 0.000 0.743 186 E HN 0.338 nan 8.360 nan 0.000 0.453 187 K N 0.114 120.581 120.400 0.111 0.000 2.097 187 K HA -0.077 4.242 4.320 -0.002 0.000 0.205 187 K C 2.251 179.029 176.600 0.297 0.000 1.050 187 K CA 1.111 57.525 56.287 0.210 0.000 0.938 187 K CB -0.052 32.566 32.500 0.196 0.000 0.718 187 K HN 0.191 nan 8.250 nan 0.000 0.442 188 L N 0.349 121.691 121.223 0.198 0.000 2.046 188 L HA -0.185 4.153 4.340 -0.002 0.000 0.208 188 L C 2.663 179.596 176.870 0.106 0.000 1.077 188 L CA 1.228 56.166 54.840 0.163 0.000 0.747 188 L CB -0.321 41.742 42.059 0.007 0.000 0.896 188 L HN 0.171 nan 8.230 nan 0.000 0.432 189 R N 0.087 120.624 120.500 0.062 0.000 2.096 189 R HA -0.135 4.203 4.340 -0.002 0.000 0.235 189 R C 2.248 178.550 176.300 0.002 0.000 1.127 189 R CA 1.358 57.470 56.100 0.019 0.000 0.968 189 R CB -0.433 29.880 30.300 0.021 0.000 0.861 189 R HN 0.404 nan 8.270 nan 0.000 0.440 190 G N -0.434 108.384 108.800 0.031 0.000 2.432 190 G HA2 -0.300 3.658 3.960 -0.002 0.000 0.219 190 G HA3 -0.300 3.658 3.960 -0.002 0.000 0.219 190 G C 1.118 175.967 174.900 -0.085 0.000 1.135 190 G CA 0.524 45.618 45.100 -0.009 0.000 0.767 190 G HN 0.546 nan 8.290 nan 0.000 0.550 191 W N 0.998 122.122 121.300 -0.295 0.000 2.381 191 W HA 0.053 4.711 4.660 -0.002 0.000 0.301 191 W C 2.317 178.638 176.519 -0.330 0.000 1.205 191 W CA 1.005 58.054 57.345 -0.495 0.000 1.285 191 W CB -0.145 28.832 29.460 -0.805 0.000 1.133 191 W HN 0.106 nan 8.180 nan 0.000 0.521 192 L N 0.702 121.937 121.223 0.020 0.000 2.046 192 L HA -0.240 4.098 4.340 -0.002 0.000 0.208 192 L C 2.550 179.240 176.870 -0.299 0.000 1.077 192 L CA 1.888 56.632 54.840 -0.160 0.000 0.747 192 L CB -1.048 40.891 42.059 -0.200 0.000 0.896 192 L HN -0.041 nan 8.230 nan 0.000 0.432 193 K N 0.278 120.542 120.400 -0.226 0.000 2.103 193 K HA -0.170 4.149 4.320 -0.002 0.000 0.207 193 K C 1.831 178.283 176.600 -0.246 0.000 1.048 193 K CA 1.854 58.019 56.287 -0.203 0.000 0.930 193 K CB 0.064 32.482 32.500 -0.137 0.000 0.716 193 K HN 0.362 nan 8.250 nan 0.000 0.444 194 S N -1.363 114.139 115.700 -0.330 0.000 2.539 194 S HA 0.170 4.638 4.470 -0.002 0.000 0.221 194 S C 0.634 174.961 174.600 -0.456 0.000 0.987 194 S CA -0.265 57.735 58.200 -0.333 0.000 0.929 194 S CB 0.282 63.317 63.200 -0.276 0.000 0.832 194 S HN 0.326 nan 8.310 nan 0.000 0.492 195 N N 0.252 118.554 118.700 -0.662 0.000 2.297 195 N HA 0.278 5.016 4.740 -0.002 0.000 0.208 195 N C 0.926 176.133 175.510 -0.505 0.000 1.176 195 N CA 0.271 52.861 53.050 -0.767 0.000 0.882 195 N CB 0.741 38.262 38.487 -1.610 0.000 1.134 195 N HN 0.157 nan 8.380 nan 0.000 0.489 196 V N -0.762 118.895 119.914 -0.429 0.000 3.405 196 V HA 0.413 4.532 4.120 -0.002 0.000 0.211 196 V C 0.413 176.391 176.094 -0.193 0.000 1.151 196 V CA 0.594 62.749 62.300 -0.242 0.000 1.323 196 V CB 0.221 31.879 31.823 -0.276 0.000 1.357 196 V HN 0.293 nan 8.190 nan 0.000 0.506 197 S N -1.615 113.953 115.700 -0.220 0.000 2.611 197 S HA 0.214 4.683 4.470 -0.002 0.000 0.270 197 S C 0.067 174.570 174.600 -0.162 0.000 1.131 197 S CA 0.041 58.146 58.200 -0.158 0.000 0.826 197 S CB 1.332 64.469 63.200 -0.105 0.000 1.095 197 S HN 0.381 nan 8.310 nan 0.000 0.461 198 D N 0.859 121.188 120.400 -0.118 0.000 2.117 198 D HA -0.098 4.541 4.640 -0.002 0.000 0.198 198 D C 1.991 178.237 176.300 -0.089 0.000 0.982 198 D CA 1.621 55.562 54.000 -0.099 0.000 0.828 198 D CB -0.234 40.523 40.800 -0.072 0.000 0.967 198 D HN 0.706 nan 8.370 nan 0.000 0.464 199 A N 0.468 123.243 122.820 -0.075 0.000 1.933 199 A HA -0.110 4.209 4.320 -0.002 0.000 0.218 199 A C 2.551 180.092 177.584 -0.071 0.000 1.175 199 A CA 1.195 53.200 52.037 -0.053 0.000 0.628 199 A CB -0.652 18.331 19.000 -0.029 0.000 0.814 199 A HN 0.230 nan 8.150 nan 0.000 0.444 200 V N -0.392 119.442 119.914 -0.133 0.000 2.453 200 V HA -0.156 3.962 4.120 -0.002 0.000 0.247 200 V C 3.006 178.951 176.094 -0.248 0.000 1.048 200 V CA 1.592 63.754 62.300 -0.229 0.000 1.049 200 V CB -0.978 30.566 31.823 -0.464 0.000 0.672 200 V HN 0.608 nan 8.190 nan 0.000 0.457 201 A N -0.700 121.992 122.820 -0.213 0.000 1.902 201 A HA -0.282 4.037 4.320 -0.002 0.000 0.217 201 A C 2.116 179.648 177.584 -0.087 0.000 1.181 201 A CA 1.981 53.924 52.037 -0.156 0.000 0.623 201 A CB -0.453 18.469 19.000 -0.131 0.000 0.818 201 A HN 0.509 nan 8.150 nan 0.000 0.443 202 Q N -0.143 119.618 119.800 -0.064 0.000 2.245 202 Q HA -0.042 4.297 4.340 -0.002 0.000 0.201 202 Q C 2.254 178.250 176.000 -0.007 0.000 0.955 202 Q CA 1.672 57.458 55.803 -0.027 0.000 0.870 202 Q CB -0.128 28.598 28.738 -0.021 0.000 0.945 202 Q HN 0.817 nan 8.270 nan 0.000 0.461 203 S N -2.348 113.346 115.700 -0.011 0.000 2.511 203 S HA 0.148 4.617 4.470 -0.002 0.000 0.214 203 S C 0.643 175.268 174.600 0.042 0.000 0.997 203 S CA -0.344 57.870 58.200 0.023 0.000 0.908 203 S CB 0.258 63.478 63.200 0.033 0.000 0.803 203 S HN 0.018 nan 8.310 nan 0.000 0.504 204 T N 3.812 118.374 114.554 0.013 0.000 2.749 204 T HA 0.416 4.765 4.350 -0.002 0.000 0.295 204 T C -0.203 174.520 174.700 0.038 0.000 0.936 204 T CA -0.374 61.755 62.100 0.047 0.000 1.060 204 T CB 0.561 69.422 68.868 -0.011 0.000 0.904 204 T HN 0.192 nan 8.240 nan 0.000 0.500 205 R N 2.819 123.340 120.500 0.036 0.000 2.449 205 R HA 0.284 4.622 4.340 -0.002 0.000 0.296 205 R C -0.131 176.161 176.300 -0.014 0.000 1.047 205 R CA 0.158 56.257 56.100 -0.003 0.000 1.018 205 R CB -0.148 30.106 30.300 -0.077 0.000 0.962 205 R HN 0.597 nan 8.270 nan 0.000 0.428 206 I N 5.746 126.332 120.570 0.027 0.000 2.359 206 I HA 0.303 4.472 4.170 -0.002 0.000 0.284 206 I C 0.228 176.426 176.117 0.136 0.000 1.018 206 I CA -0.677 60.634 61.300 0.019 0.000 1.173 206 I CB 0.655 38.637 38.000 -0.029 0.000 1.326 206 I HN 0.535 nan 8.210 nan 0.000 0.462 207 I N 2.840 123.462 120.570 0.088 0.000 2.577 207 I HA 0.459 4.628 4.170 -0.002 0.000 0.305 207 I C -1.019 175.310 176.117 0.353 0.000 0.986 207 I CA -0.790 60.601 61.300 0.151 0.000 1.189 207 I CB 1.515 39.527 38.000 0.021 0.000 1.355 207 I HN 0.409 nan 8.210 nan 0.000 0.476 208 Y N 3.499 123.921 120.300 0.204 0.000 2.327 208 Y HA 0.567 5.115 4.550 -0.002 0.000 0.336 208 Y C 0.853 176.925 175.900 0.287 0.000 1.035 208 Y CA -0.560 57.741 58.100 0.335 0.000 1.165 208 Y CB 1.712 40.306 38.460 0.222 0.000 1.181 208 Y HN 0.756 nan 8.280 nan 0.000 0.494 209 G N 3.735 112.257 108.800 -0.464 0.000 3.277 209 G HA2 0.267 4.225 3.960 -0.002 0.000 0.243 209 G HA3 0.267 4.225 3.960 -0.002 0.000 0.243 209 G C 0.507 175.067 174.900 -0.566 0.000 1.107 209 G CA 0.190 45.075 45.100 -0.357 0.000 0.771 209 G HN 0.980 nan 8.290 nan 0.000 0.544 210 G N 0.290 108.366 108.800 -1.207 0.000 2.535 210 G HA2 0.374 4.332 3.960 -0.002 0.000 0.282 210 G HA3 0.374 4.332 3.960 -0.002 0.000 0.282 210 G C 0.388 175.167 174.900 -0.202 0.000 1.350 210 G CA 0.253 44.941 45.100 -0.686 0.000 1.039 210 G HN 0.448 nan 8.290 nan 0.000 0.509 211 S N -1.420 114.259 115.700 -0.035 0.000 2.515 211 S HA 0.261 4.730 4.470 -0.002 0.000 0.285 211 S C -0.289 174.379 174.600 0.112 0.000 1.265 211 S CA -0.343 57.872 58.200 0.024 0.000 1.079 211 S CB 0.572 63.770 63.200 -0.004 0.000 0.877 211 S HN 1.197 nan 8.310 nan 0.000 0.493 212 V N 5.563 125.502 119.914 0.041 0.000 2.623 212 V HA 0.730 4.848 4.120 -0.002 0.000 0.304 212 V C 0.167 176.212 176.094 -0.082 0.000 1.054 212 V CA 0.283 62.559 62.300 -0.040 0.000 0.882 212 V CB 1.934 33.628 31.823 -0.215 0.000 1.002 212 V HN 1.257 nan 8.190 nan 0.000 0.424 213 T N 3.090 117.595 114.554 -0.082 0.000 2.688 213 T HA 0.568 4.917 4.350 -0.002 0.000 0.249 213 T C 1.109 175.764 174.700 -0.075 0.000 0.944 213 T CA 0.108 62.174 62.100 -0.056 0.000 1.058 213 T CB 1.179 70.031 68.868 -0.026 0.000 1.673 213 T HN 0.871 nan 8.240 nan 0.000 0.565 214 G N -0.742 108.034 108.800 -0.040 0.000 2.662 214 G HA2 0.384 4.342 3.960 -0.002 0.000 0.212 214 G HA3 0.384 4.342 3.960 -0.002 0.000 0.212 214 G C 1.434 176.316 174.900 -0.029 0.000 1.141 214 G CA 0.606 45.685 45.100 -0.035 0.000 0.797 214 G HN 0.932 nan 8.290 nan 0.000 0.531 215 A N -0.226 122.579 122.820 -0.025 0.000 1.924 215 A HA 0.211 4.530 4.320 -0.002 0.000 0.211 215 A C 2.263 179.840 177.584 -0.011 0.000 1.198 215 A CA 2.036 54.065 52.037 -0.014 0.000 0.657 215 A CB -0.367 18.628 19.000 -0.008 0.000 0.852 215 A HN 0.256 nan 8.150 nan 0.000 0.454 216 T N -1.078 113.467 114.554 -0.016 0.000 3.037 216 T HA -0.074 4.274 4.350 -0.002 0.000 0.251 216 T C 1.903 176.606 174.700 0.005 0.000 1.079 216 T CA 1.254 63.353 62.100 -0.001 0.000 1.067 216 T CB -0.969 67.905 68.868 0.010 0.000 0.948 216 T HN 0.742 nan 8.240 nan 0.000 0.496 217 C N 1.070 120.338 119.300 -0.053 0.000 2.403 217 C HA 0.054 4.513 4.460 -0.002 0.000 0.282 217 C C 2.445 177.520 174.990 0.141 0.000 1.297 217 C CA 0.746 59.719 59.018 -0.075 0.000 1.785 217 C CB -1.272 26.294 27.740 -0.291 0.000 1.963 217 C HN 0.455 nan 8.230 nan 0.000 0.507 218 K N 1.044 121.487 120.400 0.073 0.000 2.001 218 K HA -0.098 4.221 4.320 -0.002 0.000 0.208 218 K C 2.383 179.028 176.600 0.076 0.000 1.048 218 K CA 1.826 58.156 56.287 0.072 0.000 0.932 218 K CB -0.391 32.123 32.500 0.024 0.000 0.715 218 K HN 0.701 nan 8.250 nan 0.000 0.437 219 E N 0.391 120.623 120.200 0.055 0.000 2.077 219 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 219 E C 1.907 178.535 176.600 0.047 0.000 0.989 219 E CA 1.004 57.426 56.400 0.037 0.000 0.800 219 E CB 0.007 29.719 29.700 0.021 0.000 0.746 219 E HN 0.196 nan 8.360 nan 0.000 0.452 220 L N 0.248 121.528 121.223 0.096 0.000 2.017 220 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 220 L C 2.577 179.518 176.870 0.117 0.000 1.073 220 L CA 1.284 56.186 54.840 0.102 0.000 0.745 220 L CB -0.374 41.847 42.059 0.272 0.000 0.894 220 L HN 0.201 nan 8.230 nan 0.000 0.432 221 A N -1.586 121.399 122.820 0.275 0.000 2.067 221 A HA -0.138 4.181 4.320 -0.002 0.000 0.219 221 A C 2.392 180.014 177.584 0.063 0.000 1.158 221 A CA 1.629 53.794 52.037 0.214 0.000 0.661 221 A CB -0.383 18.807 19.000 0.318 0.000 0.801 221 A HN 0.350 nan 8.150 nan 0.000 0.452 222 S N 0.032 115.753 115.700 0.035 0.000 2.522 222 S HA 0.009 4.478 4.470 -0.002 0.000 0.227 222 S C 0.632 175.228 174.600 -0.007 0.000 0.986 222 S CA 0.137 58.336 58.200 -0.001 0.000 0.929 222 S CB -0.145 63.054 63.200 -0.001 0.000 0.769 222 S HN 0.563 nan 8.310 nan 0.000 0.529 223 Q N 1.441 121.229 119.800 -0.019 0.000 2.313 223 Q HA 0.152 4.490 4.340 -0.002 0.000 0.266 223 Q C -1.739 174.248 176.000 -0.021 0.000 0.989 223 Q CA -1.880 53.900 55.803 -0.038 0.000 0.890 223 Q CB 0.213 28.896 28.738 -0.091 0.000 1.200 223 Q HN 0.108 nan 8.270 nan 0.000 0.396 224 P HA -0.162 nan 4.420 nan 0.000 0.216 224 P C 0.169 177.486 177.300 0.028 0.000 1.150 224 P CA 1.459 64.567 63.100 0.012 0.000 0.843 224 P CB 0.403 32.111 31.700 0.012 0.000 0.787 225 D N -1.620 118.797 120.400 0.029 0.000 2.369 225 D HA 0.086 4.725 4.640 -0.002 0.000 0.211 225 D C -0.050 176.327 176.300 0.129 0.000 1.077 225 D CA 0.178 54.228 54.000 0.084 0.000 0.842 225 D CB 0.866 41.735 40.800 0.114 0.000 0.947 225 D HN 0.033 nan 8.370 nan 0.000 0.509 226 V N 2.282 122.179 119.914 -0.028 0.000 2.364 226 V HA 0.088 4.206 4.120 -0.002 0.000 0.272 226 V C 0.540 176.638 176.094 0.006 0.000 1.036 226 V CA -0.199 62.024 62.300 -0.128 0.000 0.880 226 V CB 1.763 33.367 31.823 -0.366 0.000 0.991 226 V HN -0.051 nan 8.190 nan 0.000 0.460 227 D N 3.881 124.297 120.400 0.027 0.000 2.402 227 D HA 0.419 5.057 4.640 -0.002 0.000 0.216 227 D C 0.849 176.960 176.300 -0.315 0.000 1.128 227 D CA 0.928 54.947 54.000 0.033 0.000 0.833 227 D CB 1.351 42.181 40.800 0.050 0.000 0.971 227 D HN 0.798 nan 8.370 nan 0.000 0.503 228 G N 0.092 108.529 108.800 -0.604 0.000 2.278 228 G HA2 0.149 4.108 3.960 -0.002 0.000 0.265 228 G HA3 0.149 4.108 3.960 -0.002 0.000 0.265 228 G C -1.668 172.688 174.900 -0.906 0.000 1.329 228 G CA -1.068 43.318 45.100 -1.189 0.000 1.017 228 G HN 0.066 nan 8.290 nan 0.000 0.472 229 F N -0.871 119.047 119.950 -0.053 0.000 2.619 229 F HA 0.685 5.210 4.527 -0.003 0.000 0.308 229 F C -0.424 175.443 175.800 0.111 0.000 1.097 229 F CA -0.790 57.266 58.000 0.093 0.000 0.953 229 F CB 2.352 41.420 39.000 0.114 0.000 1.287 229 F HN 0.480 nan 8.300 nan 0.000 0.446 230 L N 3.818 125.217 121.223 0.294 0.000 2.295 230 L HA 0.659 4.997 4.340 -0.002 0.000 0.281 230 L C -1.118 175.874 176.870 0.203 0.000 1.018 230 L CA -0.537 54.432 54.840 0.215 0.000 0.841 230 L CB 0.948 43.089 42.059 0.136 0.000 1.218 230 L HN 0.385 nan 8.230 nan 0.000 0.424 231 V N 5.844 125.904 119.914 0.244 0.000 2.498 231 V HA 0.537 4.656 4.120 -0.002 0.000 0.279 231 V C 1.116 177.289 176.094 0.133 0.000 1.048 231 V CA 0.264 62.688 62.300 0.208 0.000 0.967 231 V CB 0.681 32.709 31.823 0.341 0.000 0.988 231 V HN 0.886 nan 8.190 nan 0.000 0.473 232 G N 3.492 112.347 108.800 0.092 0.000 3.056 232 G HA2 0.231 4.189 3.960 -0.002 0.000 0.175 232 G HA3 0.231 4.189 3.960 -0.002 0.000 0.175 232 G C 1.381 176.314 174.900 0.053 0.000 1.894 232 G CA 0.485 45.628 45.100 0.071 0.000 0.910 232 G HN 0.892 nan 8.290 nan 0.000 0.462 233 G N 0.528 109.347 108.800 0.031 0.000 2.422 233 G HA2 0.076 4.035 3.960 -0.002 0.000 0.218 233 G HA3 0.076 4.035 3.960 -0.002 0.000 0.218 233 G C 1.986 176.884 174.900 -0.003 0.000 1.146 233 G CA 1.667 46.772 45.100 0.008 0.000 0.769 233 G HN 0.814 nan 8.290 nan 0.000 0.547 234 A N 1.315 124.149 122.820 0.024 0.000 2.076 234 A HA -0.045 4.273 4.320 -0.002 0.000 0.220 234 A C 2.660 180.281 177.584 0.061 0.000 1.160 234 A CA 2.334 54.398 52.037 0.045 0.000 0.653 234 A CB -0.647 18.393 19.000 0.066 0.000 0.801 234 A HN 0.801 nan 8.150 nan 0.000 0.455 235 S N -0.195 115.511 115.700 0.010 0.000 2.442 235 S HA -0.049 4.420 4.470 -0.002 0.000 0.236 235 S C 1.436 175.834 174.600 -0.338 0.000 1.007 235 S CA 1.305 59.360 58.200 -0.242 0.000 0.965 235 S CB -0.598 62.463 63.200 -0.231 0.000 0.773 235 S HN 0.484 nan 8.310 nan 0.000 0.504 236 L N 0.265 121.333 121.223 -0.259 0.000 2.591 236 L HA 0.325 4.663 4.340 -0.002 0.000 0.228 236 L C 0.586 177.317 176.870 -0.232 0.000 1.133 236 L CA 0.190 54.806 54.840 -0.374 0.000 0.880 236 L CB -0.237 41.640 42.059 -0.302 0.000 1.033 236 L HN 0.184 nan 8.230 nan 0.000 0.450 237 K N -0.813 119.521 120.400 -0.110 0.000 2.395 237 K HA 0.372 4.690 4.320 -0.002 0.000 0.247 237 K C -1.922 174.692 176.600 0.024 0.000 0.973 237 K CA -1.933 54.327 56.287 -0.046 0.000 0.828 237 K CB 1.556 34.042 32.500 -0.023 0.000 1.272 237 K HN -0.431 nan 8.250 nan 0.000 0.439 238 P HA -0.291 nan 4.420 nan 0.000 0.217 238 P C 0.968 178.307 177.300 0.065 0.000 1.151 238 P CA 1.501 64.625 63.100 0.039 0.000 0.849 238 P CB 0.133 31.840 31.700 0.012 0.000 0.787 239 E N -1.257 118.977 120.200 0.056 0.000 2.401 239 E HA -0.219 4.130 4.350 -0.002 0.000 0.199 239 E C 1.700 178.354 176.600 0.090 0.000 1.023 239 E CA 0.453 56.883 56.400 0.049 0.000 0.859 239 E CB -1.051 28.664 29.700 0.025 0.000 0.780 239 E HN 0.174 nan 8.360 nan 0.000 0.523 240 F N 1.628 121.570 119.950 -0.013 0.000 2.202 240 F HA -0.165 4.361 4.527 -0.002 0.000 0.301 240 F C 1.898 177.710 175.800 0.020 0.000 1.082 240 F CA 1.178 59.182 58.000 0.007 0.000 1.313 240 F CB -0.102 38.917 39.000 0.032 0.000 1.024 240 F HN -0.091 nan 8.300 nan 0.000 0.495 241 V N 0.214 120.143 119.914 0.026 0.000 2.427 241 V HA -0.277 3.841 4.120 -0.002 0.000 0.248 241 V C 2.105 178.148 176.094 -0.085 0.000 1.051 241 V CA 2.063 64.329 62.300 -0.056 0.000 1.048 241 V CB -0.728 31.106 31.823 0.018 0.000 0.666 241 V HN 0.249 nan 8.190 nan 0.000 0.456 242 D N 0.305 120.675 120.400 -0.051 0.000 2.149 242 D HA -0.135 4.504 4.640 -0.002 0.000 0.198 242 D C 2.041 178.297 176.300 -0.072 0.000 0.990 242 D CA 1.453 55.423 54.000 -0.049 0.000 0.839 242 D CB -0.139 40.642 40.800 -0.032 0.000 0.948 242 D HN 0.431 nan 8.370 nan 0.000 0.460 243 I N 0.667 121.160 120.570 -0.127 0.000 2.353 243 I HA -0.171 3.997 4.170 -0.002 0.000 0.248 243 I C 2.395 178.467 176.117 -0.075 0.000 1.119 243 I CA 0.446 61.661 61.300 -0.142 0.000 1.417 243 I CB -0.120 37.744 38.000 -0.227 0.000 1.078 243 I HN -0.083 nan 8.210 nan 0.000 0.421 244 I N 1.272 121.688 120.570 -0.256 0.000 2.248 244 I HA -0.305 3.864 4.170 -0.002 0.000 0.248 244 I C 1.367 177.497 176.117 0.023 0.000 1.107 244 I CA 1.364 62.570 61.300 -0.156 0.000 1.373 244 I CB -0.401 37.452 38.000 -0.246 0.000 1.055 244 I HN 0.344 nan 8.210 nan 0.000 0.418 245 N N 0.841 119.535 118.700 -0.010 0.000 2.313 245 N HA 0.158 4.897 4.740 -0.002 0.000 0.207 245 N C 1.551 177.046 175.510 -0.025 0.000 1.141 245 N CA 0.543 53.584 53.050 -0.015 0.000 0.830 245 N CB 0.415 38.886 38.487 -0.028 0.000 1.008 245 N HN 0.249 nan 8.380 nan 0.000 0.481 246 A N 1.263 124.106 122.820 0.039 0.000 2.024 246 A HA -0.165 4.154 4.320 -0.002 0.000 0.220 246 A C 2.222 179.734 177.584 -0.121 0.000 1.164 246 A CA 1.167 53.229 52.037 0.043 0.000 0.643 246 A CB -0.094 19.107 19.000 0.334 0.000 0.806 246 A HN 0.080 nan 8.150 nan 0.000 0.451 247 K N -0.281 119.916 120.400 -0.337 0.000 2.001 247 K HA -0.116 4.203 4.320 -0.002 0.000 0.208 247 K C 1.514 178.007 176.600 -0.178 0.000 1.048 247 K CA 1.132 57.194 56.287 -0.374 0.000 0.932 247 K CB -0.418 31.777 32.500 -0.509 0.000 0.715 247 K HN 0.662 nan 8.250 nan 0.000 0.437 248 Q N 0.000 119.723 119.800 -0.128 0.000 2.315 248 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 248 Q CA 0.000 55.757 55.803 -0.077 0.000 1.022 248 Q CB 0.000 28.703 28.738 -0.057 0.000 1.108 248 Q HN 0.000 nan 8.270 nan 0.000 0.481