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 1t5g_1_B DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGCPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLAVIWVDA HTDINTPLTT SSGNLAGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPAISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSAFG DATA SEQUENCE TKREGNHKPE TDYL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.734 176.600 0.223 0.000 0.988 6 K CA 0.000 56.383 56.287 0.159 0.000 0.838 6 K CB 0.000 32.686 32.500 0.310 0.000 1.064 7 P HA 0.530 nan 4.420 nan 0.000 0.296 7 P C -0.870 176.429 177.300 -0.002 0.000 1.301 7 P CA -0.719 62.426 63.100 0.075 0.000 0.862 7 P CB 0.807 32.533 31.700 0.043 0.000 1.046 8 I N 1.981 122.493 120.570 -0.097 0.000 2.509 8 I HA 0.407 4.579 4.170 0.003 0.000 0.293 8 I C 0.048 176.078 176.117 -0.144 0.000 1.020 8 I CA -0.802 60.349 61.300 -0.249 0.000 1.088 8 I CB 1.696 39.375 38.000 -0.535 0.000 1.267 8 I HN 0.409 nan 8.210 nan 0.000 0.430 9 E N 5.604 125.737 120.200 -0.111 0.000 2.235 9 E HA 0.476 4.828 4.350 0.003 0.000 0.252 9 E C -1.283 175.295 176.600 -0.037 0.000 0.886 9 E CA -0.497 55.876 56.400 -0.044 0.000 0.767 9 E CB 0.983 30.683 29.700 -0.001 0.000 1.205 9 E HN 0.339 nan 8.360 nan 0.000 0.421 10 I N 5.030 125.583 120.570 -0.028 0.000 2.588 10 I HA 0.212 4.384 4.170 0.003 0.000 0.283 10 I C -0.167 175.957 176.117 0.013 0.000 1.119 10 I CA 0.311 61.603 61.300 -0.013 0.000 1.419 10 I CB 0.681 38.673 38.000 -0.013 0.000 1.394 10 I HN 0.588 nan 8.210 nan 0.000 0.562 11 I N 5.646 126.210 120.570 -0.010 0.000 2.497 11 I HA 0.375 4.547 4.170 0.003 0.000 0.284 11 I C 0.341 176.451 176.117 -0.011 0.000 1.060 11 I CA -0.490 60.778 61.300 -0.053 0.000 1.071 11 I CB 1.661 39.586 38.000 -0.126 0.000 1.216 11 I HN 0.647 nan 8.210 nan 0.000 0.442 12 G N 4.188 112.988 108.800 0.000 0.000 2.390 12 G HA2 0.571 4.533 3.960 0.003 0.000 0.270 12 G HA3 0.571 4.533 3.960 0.003 0.000 0.270 12 G C -0.102 174.847 174.900 0.080 0.000 1.211 12 G CA -0.326 44.796 45.100 0.038 0.000 0.842 12 G HN 0.737 nan 8.290 nan 0.000 0.519 13 A N 4.464 127.390 122.820 0.175 0.000 3.165 13 A HA 0.586 4.908 4.320 0.003 0.000 0.331 13 A C -1.995 175.854 177.584 0.442 0.000 1.034 13 A CA -1.261 51.004 52.037 0.381 0.000 0.906 13 A CB 0.876 20.058 19.000 0.304 0.000 1.054 13 A HN 0.483 nan 8.150 nan 0.000 0.484 14 P HA 0.076 nan 4.420 nan 0.000 0.238 14 P C -0.869 176.710 177.300 0.464 0.000 1.729 14 P CA 0.510 63.808 63.100 0.329 0.000 1.055 14 P CB -0.645 31.175 31.700 0.200 0.000 1.980 15 F N 2.074 122.137 119.950 0.189 0.000 2.520 15 F HA 0.388 4.917 4.527 0.003 0.000 0.322 15 F C 0.880 176.693 175.800 0.022 0.000 1.103 15 F CA -0.460 57.563 58.000 0.038 0.000 0.926 15 F CB 2.136 40.993 39.000 -0.238 0.000 1.154 15 F HN 0.027 nan 8.300 nan 0.000 0.453 16 S N 1.859 117.154 115.700 -0.675 0.000 2.787 16 S HA 0.172 4.644 4.470 0.003 0.000 0.255 16 S C 0.843 175.129 174.600 -0.524 0.000 1.051 16 S CA -0.402 57.548 58.200 -0.417 0.000 1.124 16 S CB 0.011 63.084 63.200 -0.212 0.000 1.104 16 S HN 0.565 nan 8.310 nan 0.000 0.623 17 K N 2.153 121.908 120.400 -1.074 0.000 2.574 17 K HA 0.244 4.566 4.320 0.003 0.000 0.193 17 K C 1.767 178.302 176.600 -0.108 0.000 1.035 17 K CA 0.854 56.832 56.287 -0.514 0.000 0.982 17 K CB -0.771 31.466 32.500 -0.437 0.000 0.795 17 K HN 0.544 nan 8.250 nan 0.000 0.491 18 G N -0.540 108.252 108.800 -0.013 0.000 2.511 18 G HA2 0.012 3.974 3.960 0.003 0.000 0.217 18 G HA3 0.012 3.974 3.960 0.003 0.000 0.217 18 G C 0.568 175.492 174.900 0.039 0.000 1.133 18 G CA 0.721 45.886 45.100 0.109 0.000 0.792 18 G HN 0.486 nan 8.290 nan 0.000 0.539 19 C N 0.408 119.703 119.300 -0.008 0.000 2.626 19 C HA 0.792 5.254 4.460 0.003 0.000 0.310 19 C C -0.779 174.191 174.990 -0.033 0.000 1.191 19 C CA -1.580 57.431 59.018 -0.011 0.000 1.517 19 C CB 2.023 29.761 27.740 -0.003 0.000 2.102 19 C HN 0.048 nan 8.230 nan 0.000 0.479 20 P HA -0.083 nan 4.420 nan 0.000 0.220 20 P C 0.252 177.536 177.300 -0.026 0.000 1.148 20 P CA 0.941 64.028 63.100 -0.023 0.000 0.803 20 P CB 0.244 31.938 31.700 -0.011 0.000 0.782 21 R N 0.766 121.253 120.500 -0.022 0.000 2.316 21 R HA 0.436 4.778 4.340 0.003 0.000 0.314 21 R C 0.986 177.269 176.300 -0.029 0.000 1.069 21 R CA -0.207 55.882 56.100 -0.018 0.000 0.959 21 R CB 0.523 30.818 30.300 -0.008 0.000 0.987 21 R HN 0.078 nan 8.270 nan 0.000 0.446 22 G N 0.129 108.912 108.800 -0.029 0.000 2.476 22 G HA2 0.476 4.438 3.960 0.003 0.000 0.286 22 G HA3 0.476 4.438 3.960 0.003 0.000 0.286 22 G C 0.618 175.506 174.900 -0.019 0.000 1.177 22 G CA 0.193 45.271 45.100 -0.037 0.000 0.870 22 G HN 0.666 nan 8.290 nan 0.000 0.528 23 G N -1.375 107.415 108.800 -0.016 0.000 3.033 23 G HA2 -0.161 3.801 3.960 0.003 0.000 0.196 23 G HA3 -0.161 3.801 3.960 0.003 0.000 0.196 23 G C 1.430 176.336 174.900 0.011 0.000 1.078 23 G CA 0.854 45.954 45.100 0.001 0.000 0.805 23 G HN 1.622 nan 8.290 nan 0.000 0.472 24 V N 1.554 121.474 119.914 0.010 0.000 2.828 24 V HA -0.045 4.077 4.120 0.003 0.000 0.260 24 V C 2.522 178.645 176.094 0.047 0.000 1.101 24 V CA 2.526 64.843 62.300 0.028 0.000 1.123 24 V CB -0.607 31.235 31.823 0.032 0.000 0.704 24 V HN 0.700 nan 8.190 nan 0.000 0.493 25 E N 1.778 122.002 120.200 0.040 0.000 2.208 25 E HA -0.219 4.133 4.350 0.003 0.000 0.193 25 E C 1.783 178.424 176.600 0.067 0.000 0.988 25 E CA 1.186 57.631 56.400 0.075 0.000 0.828 25 E CB -0.386 29.351 29.700 0.062 0.000 0.763 25 E HN 0.650 nan 8.360 nan 0.000 0.478 26 K N 0.681 121.107 120.400 0.044 0.000 2.486 26 K HA 0.061 4.383 4.320 0.003 0.000 0.194 26 K C 2.014 178.636 176.600 0.037 0.000 1.033 26 K CA 0.531 56.840 56.287 0.036 0.000 1.004 26 K CB -0.048 32.467 32.500 0.025 0.000 0.798 26 K HN 0.271 nan 8.250 nan 0.000 0.495 27 G N 2.887 111.713 108.800 0.043 0.000 2.491 27 G HA2 -0.216 3.746 3.960 0.003 0.000 0.218 27 G HA3 -0.216 3.746 3.960 0.003 0.000 0.218 27 G C -1.044 173.879 174.900 0.038 0.000 1.180 27 G CA 0.628 45.752 45.100 0.039 0.000 0.774 27 G HN 0.220 nan 8.290 nan 0.000 0.562 28 P HA -0.116 nan 4.420 nan 0.000 0.215 28 P C 2.274 179.591 177.300 0.028 0.000 1.157 28 P CA 2.174 65.299 63.100 0.041 0.000 0.874 28 P CB -0.178 31.553 31.700 0.053 0.000 0.790 29 A N 0.167 123.004 122.820 0.028 0.000 1.841 29 A HA -0.209 4.113 4.320 0.003 0.000 0.216 29 A C 2.388 179.983 177.584 0.017 0.000 1.199 29 A CA 2.666 54.715 52.037 0.020 0.000 0.621 29 A CB -1.779 17.233 19.000 0.020 0.000 0.835 29 A HN 0.189 nan 8.150 nan 0.000 0.445 30 A N -0.450 122.381 122.820 0.019 0.000 1.927 30 A HA -0.175 4.147 4.320 0.003 0.000 0.220 30 A C 2.224 179.817 177.584 0.014 0.000 1.185 30 A CA 1.881 53.928 52.037 0.016 0.000 0.639 30 A CB -0.744 18.267 19.000 0.018 0.000 0.820 30 A HN 0.524 nan 8.150 nan 0.000 0.451 31 L N -1.548 119.684 121.223 0.015 0.000 2.027 31 L HA -0.168 4.174 4.340 0.003 0.000 0.206 31 L C 2.938 179.813 176.870 0.009 0.000 1.074 31 L CA 1.471 56.317 54.840 0.011 0.000 0.745 31 L CB -0.577 41.489 42.059 0.010 0.000 0.898 31 L HN 0.356 nan 8.230 nan 0.000 0.433 32 R N 0.416 120.922 120.500 0.010 0.000 2.073 32 R HA -0.201 4.141 4.340 0.003 0.000 0.234 32 R C 2.295 178.599 176.300 0.006 0.000 1.134 32 R CA 1.374 57.478 56.100 0.007 0.000 0.952 32 R CB -0.355 29.950 30.300 0.007 0.000 0.850 32 R HN 0.090 nan 8.270 nan 0.000 0.433 33 K N 1.042 121.447 120.400 0.008 0.000 2.281 33 K HA -0.100 4.222 4.320 0.003 0.000 0.203 33 K C 1.550 178.155 176.600 0.007 0.000 1.046 33 K CA 1.460 57.752 56.287 0.007 0.000 0.938 33 K CB -0.102 32.403 32.500 0.009 0.000 0.737 33 K HN 0.200 nan 8.250 nan 0.000 0.458 34 A N -0.860 121.964 122.820 0.008 0.000 2.208 34 A HA 0.306 4.627 4.320 0.003 0.000 0.209 34 A C 1.368 178.957 177.584 0.008 0.000 1.161 34 A CA 0.660 52.702 52.037 0.009 0.000 0.782 34 A CB -0.338 18.668 19.000 0.010 0.000 0.816 34 A HN 0.499 nan 8.150 nan 0.000 0.477 35 G N -1.471 107.333 108.800 0.006 0.000 2.148 35 G HA2 -0.211 3.750 3.960 0.003 0.000 0.203 35 G HA3 -0.211 3.750 3.960 0.003 0.000 0.203 35 G C 0.722 175.624 174.900 0.004 0.000 0.993 35 G CA 0.478 45.580 45.100 0.005 0.000 0.661 35 G HN 0.734 nan 8.290 nan 0.000 0.518 36 L N 1.062 122.286 121.223 0.003 0.000 1.963 36 L HA -0.095 4.247 4.340 0.003 0.000 0.220 36 L C 2.900 179.767 176.870 -0.006 0.000 1.076 36 L CA 3.166 58.007 54.840 0.001 0.000 0.772 36 L CB -0.974 41.086 42.059 0.001 0.000 0.892 36 L HN 0.388 nan 8.230 nan 0.000 0.435 37 V N -0.411 119.497 119.914 -0.010 0.000 2.332 37 V HA -0.291 3.831 4.120 0.003 0.000 0.248 37 V C 2.586 178.671 176.094 -0.015 0.000 1.055 37 V CA 1.971 64.260 62.300 -0.019 0.000 1.038 37 V CB -0.817 30.996 31.823 -0.016 0.000 0.651 37 V HN 0.450 nan 8.190 nan 0.000 0.450 38 E N 0.344 120.540 120.200 -0.007 0.000 2.051 38 E HA -0.161 4.191 4.350 0.003 0.000 0.192 38 E C 2.236 178.837 176.600 0.001 0.000 0.991 38 E CA 1.195 57.594 56.400 -0.003 0.000 0.799 38 E CB -0.331 29.370 29.700 0.000 0.000 0.748 38 E HN 0.558 nan 8.360 nan 0.000 0.449 39 K N 0.242 120.644 120.400 0.004 0.000 2.057 39 K HA -0.080 4.242 4.320 0.003 0.000 0.207 39 K C 2.210 178.817 176.600 0.011 0.000 1.049 39 K CA 0.927 57.220 56.287 0.010 0.000 0.931 39 K CB -0.258 32.249 32.500 0.011 0.000 0.714 39 K HN 0.096 nan 8.250 nan 0.000 0.440 40 L N 1.369 122.592 121.223 0.001 0.000 2.012 40 L HA -0.234 4.108 4.340 0.003 0.000 0.210 40 L C 2.222 179.092 176.870 0.000 0.000 1.073 40 L CA 1.503 56.337 54.840 -0.010 0.000 0.748 40 L CB -0.383 41.636 42.059 -0.067 0.000 0.891 40 L HN 0.191 nan 8.230 nan 0.000 0.431 41 K N 0.060 120.456 120.400 -0.007 0.000 2.286 41 K HA -0.214 4.108 4.320 0.003 0.000 0.203 41 K C 1.526 178.137 176.600 0.019 0.000 1.045 41 K CA 1.254 57.543 56.287 0.003 0.000 0.935 41 K CB -0.138 32.360 32.500 -0.003 0.000 0.737 41 K HN 0.445 nan 8.250 nan 0.000 0.460 42 E N 0.712 120.925 120.200 0.022 0.000 2.511 42 E HA -0.048 4.304 4.350 0.003 0.000 0.196 42 E C 0.456 177.078 176.600 0.037 0.000 1.066 42 E CA 0.346 56.762 56.400 0.027 0.000 0.871 42 E CB 0.136 29.851 29.700 0.025 0.000 0.863 42 E HN 0.346 nan 8.360 nan 0.000 0.520 43 T N -1.676 112.912 114.554 0.058 0.000 2.897 43 T HA 0.100 4.452 4.350 0.003 0.000 0.278 43 T C 0.949 175.682 174.700 0.054 0.000 0.981 43 T CA -0.853 61.300 62.100 0.089 0.000 0.973 43 T CB 1.334 70.326 68.868 0.207 0.000 1.092 43 T HN 0.136 nan 8.240 nan 0.000 0.543 44 E N -0.607 119.584 120.200 -0.014 0.000 2.482 44 E HA 0.003 4.355 4.350 0.003 0.000 0.200 44 E C -0.816 175.606 176.600 -0.297 0.000 1.147 44 E CA 0.108 56.414 56.400 -0.157 0.000 0.912 44 E CB -0.505 29.058 29.700 -0.228 0.000 0.938 44 E HN 0.634 nan 8.360 nan 0.000 0.519 45 Y N 0.265 120.560 120.300 -0.009 0.000 2.602 45 Y HA 0.339 4.891 4.550 0.003 0.000 0.330 45 Y C 0.339 176.202 175.900 -0.062 0.000 1.114 45 Y CA -1.441 56.633 58.100 -0.044 0.000 1.182 45 Y CB 1.283 39.673 38.460 -0.117 0.000 1.305 45 Y HN -0.077 nan 8.280 nan 0.000 0.502 46 N N 1.056 119.835 118.700 0.133 0.000 2.469 46 N HA 0.348 5.090 4.740 0.003 0.000 0.253 46 N C -1.724 173.785 175.510 -0.001 0.000 0.970 46 N CA -0.066 53.009 53.050 0.043 0.000 0.940 46 N CB 1.193 39.699 38.487 0.032 0.000 1.128 46 N HN 0.320 nan 8.380 nan 0.000 0.503 47 V N 3.481 123.379 119.914 -0.026 0.000 2.439 47 V HA 0.485 4.607 4.120 0.003 0.000 0.282 47 V C 0.541 176.608 176.094 -0.045 0.000 1.039 47 V CA -0.670 61.591 62.300 -0.066 0.000 0.913 47 V CB 1.561 33.338 31.823 -0.075 0.000 0.983 47 V HN 0.483 nan 8.190 nan 0.000 0.460 48 R N 2.437 122.908 120.500 -0.048 0.000 2.575 48 R HA 0.371 4.713 4.340 0.003 0.000 0.293 48 R C -1.692 174.597 176.300 -0.017 0.000 0.983 48 R CA -0.598 55.485 56.100 -0.028 0.000 0.887 48 R CB 1.897 32.185 30.300 -0.019 0.000 1.184 48 R HN 0.787 nan 8.270 nan 0.000 0.445 49 D N 2.101 122.495 120.400 -0.010 0.000 2.329 49 D HA 0.065 4.707 4.640 0.003 0.000 0.232 49 D C 0.396 176.719 176.300 0.038 0.000 1.088 49 D CA -0.105 53.902 54.000 0.012 0.000 0.835 49 D CB 0.930 41.730 40.800 -0.000 0.000 1.078 49 D HN 0.611 nan 8.370 nan 0.000 0.495 50 H N 3.580 122.628 119.070 -0.037 0.000 2.551 50 H HA 0.157 4.715 4.556 0.003 0.000 0.266 50 H C 0.791 176.093 175.328 -0.043 0.000 0.977 50 H CA 1.258 57.283 56.048 -0.038 0.000 1.163 50 H CB 0.175 29.916 29.762 -0.036 0.000 1.381 50 H HN 0.701 nan 8.280 nan 0.000 0.581 51 G N 0.914 109.788 108.800 0.123 0.000 2.796 51 G HA2 -0.214 3.747 3.960 0.003 0.000 0.571 51 G HA3 -0.214 3.747 3.960 0.003 0.000 0.571 51 G C -1.165 173.771 174.900 0.060 0.000 1.370 51 G CA -0.159 44.982 45.100 0.068 0.000 0.856 51 G HN 0.391 nan 8.290 nan 0.000 0.538 52 D N 0.567 120.970 120.400 0.004 0.000 2.249 52 D HA 0.430 5.071 4.640 0.003 0.000 0.246 52 D C 1.130 177.346 176.300 -0.140 0.000 1.114 52 D CA -0.191 53.781 54.000 -0.047 0.000 0.854 52 D CB 1.185 41.965 40.800 -0.032 0.000 1.132 52 D HN 0.490 nan 8.370 nan 0.000 0.461 53 L N 1.254 122.312 121.223 -0.276 0.000 2.485 53 L HA 0.175 4.517 4.340 0.003 0.000 0.275 53 L C 0.825 177.241 176.870 -0.757 0.000 1.207 53 L CA -0.258 54.272 54.840 -0.518 0.000 0.855 53 L CB 0.298 41.932 42.059 -0.708 0.000 1.114 53 L HN 0.332 nan 8.230 nan 0.000 0.485 54 A N 4.531 127.046 122.820 -0.508 0.000 2.294 54 A HA 0.552 4.874 4.320 0.003 0.000 0.316 54 A C -0.699 176.692 177.584 -0.322 0.000 1.359 54 A CA -0.413 51.417 52.037 -0.344 0.000 0.956 54 A CB -0.361 18.549 19.000 -0.150 0.000 1.155 54 A HN 0.440 nan 8.150 nan 0.000 0.544 55 F N 2.730 122.706 119.950 0.045 0.000 2.411 55 F HA 0.369 4.897 4.527 0.003 0.000 0.355 55 F C 0.794 176.628 175.800 0.056 0.000 1.117 55 F CA -0.864 57.163 58.000 0.046 0.000 1.139 55 F CB 1.218 40.291 39.000 0.121 0.000 1.120 55 F HN 0.445 nan 8.300 nan 0.000 0.493 56 V N 0.675 120.710 119.914 0.201 0.000 2.508 56 V HA 0.246 4.368 4.120 0.003 0.000 0.281 56 V C 0.174 176.352 176.094 0.140 0.000 1.041 56 V CA -0.691 61.684 62.300 0.125 0.000 1.016 56 V CB 0.829 32.693 31.823 0.068 0.000 0.984 56 V HN 0.619 nan 8.190 nan 0.000 0.478 57 D N 3.420 123.894 120.400 0.123 0.000 2.350 57 D HA 0.271 4.913 4.640 0.003 0.000 0.249 57 D C -0.351 176.001 176.300 0.086 0.000 1.119 57 D CA -0.035 54.035 54.000 0.117 0.000 0.886 57 D CB 1.952 42.809 40.800 0.095 0.000 1.195 57 D HN 0.570 nan 8.370 nan 0.000 0.437 58 V N 6.814 126.781 119.914 0.088 0.000 2.322 58 V HA 0.173 4.295 4.120 0.003 0.000 0.258 58 V C -1.676 174.458 176.094 0.067 0.000 1.074 58 V CA -1.330 61.012 62.300 0.071 0.000 0.909 58 V CB 0.654 32.521 31.823 0.073 0.000 1.090 58 V HN 0.463 nan 8.190 nan 0.000 0.486 59 P HA -0.040 nan 4.420 nan 0.000 0.267 59 P C 0.381 177.712 177.300 0.052 0.000 1.201 59 P CA 0.199 63.329 63.100 0.050 0.000 0.775 59 P CB 0.308 32.032 31.700 0.041 0.000 0.854 60 N N -0.204 118.525 118.700 0.049 0.000 2.716 60 N HA -0.230 4.512 4.740 0.003 0.000 0.250 60 N C -0.476 175.072 175.510 0.064 0.000 1.033 60 N CA 0.776 53.857 53.050 0.050 0.000 0.727 60 N CB -1.568 36.947 38.487 0.046 0.000 0.950 60 N HN 0.415 nan 8.380 nan 0.000 0.541 61 D N 0.070 120.513 120.400 0.071 0.000 2.600 61 D HA 0.141 4.783 4.640 0.003 0.000 0.226 61 D C -0.465 175.892 176.300 0.096 0.000 1.119 61 D CA 0.065 54.119 54.000 0.090 0.000 1.051 61 D CB -0.247 40.611 40.800 0.097 0.000 1.106 61 D HN 0.284 nan 8.370 nan 0.000 0.491 62 S N 3.141 118.898 115.700 0.095 0.000 2.566 62 S HA 0.146 4.618 4.470 0.003 0.000 0.280 62 S C -2.103 172.573 174.600 0.125 0.000 1.343 62 S CA -0.858 57.398 58.200 0.094 0.000 1.036 62 S CB 0.671 63.923 63.200 0.088 0.000 0.866 62 S HN 0.462 nan 8.310 nan 0.000 0.526 63 P HA 0.174 nan 4.420 nan 0.000 0.281 63 P C -0.883 176.513 177.300 0.160 0.000 1.252 63 P CA -0.385 62.792 63.100 0.129 0.000 0.778 63 P CB 0.289 32.034 31.700 0.075 0.000 0.895 64 F N 5.017 125.011 119.950 0.074 0.000 2.439 64 F HA 0.102 4.631 4.527 0.003 0.000 0.356 64 F C 1.483 177.315 175.800 0.054 0.000 1.161 64 F CA 0.605 58.649 58.000 0.072 0.000 1.151 64 F CB -0.115 38.943 39.000 0.097 0.000 1.222 64 F HN 0.583 nan 8.300 nan 0.000 0.558 65 Q N 2.729 122.288 119.800 -0.403 0.000 1.936 65 Q HA -0.367 3.975 4.340 0.003 0.000 0.357 65 Q C 1.272 177.205 176.000 -0.112 0.000 0.853 65 Q CA 2.459 58.071 55.803 -0.319 0.000 0.966 65 Q CB -1.342 27.128 28.738 -0.446 0.000 2.301 65 Q HN 0.713 nan 8.270 nan 0.000 0.757 66 I N 0.404 120.940 120.570 -0.056 0.000 2.927 66 I HA 0.044 4.216 4.170 0.003 0.000 0.268 66 I C 0.836 176.979 176.117 0.043 0.000 1.153 66 I CA 0.069 61.365 61.300 -0.005 0.000 1.459 66 I CB 0.363 38.359 38.000 -0.006 0.000 1.149 66 I HN 0.102 nan 8.210 nan 0.000 0.443 67 V N 3.817 123.786 119.914 0.093 0.000 2.678 67 V HA -0.173 3.948 4.120 0.003 0.000 0.304 67 V C 0.310 176.482 176.094 0.130 0.000 1.086 67 V CA 0.899 63.279 62.300 0.134 0.000 1.246 67 V CB -0.722 31.243 31.823 0.236 0.000 0.861 67 V HN 0.305 nan 8.190 nan 0.000 0.491 68 K N 4.537 124.998 120.400 0.101 0.000 2.138 68 K HA 0.399 4.721 4.320 0.003 0.000 0.263 68 K C 0.543 177.218 176.600 0.125 0.000 0.965 68 K CA -0.813 55.531 56.287 0.096 0.000 0.868 68 K CB 0.722 33.257 32.500 0.058 0.000 1.083 68 K HN 0.685 nan 8.250 nan 0.000 0.443 69 N N 1.348 120.125 118.700 0.127 0.000 2.716 69 N HA -0.149 4.593 4.740 0.003 0.000 0.250 69 N C -1.855 173.790 175.510 0.225 0.000 1.033 69 N CA 0.445 53.587 53.050 0.154 0.000 0.727 69 N CB -0.979 37.585 38.487 0.128 0.000 0.950 69 N HN 0.570 nan 8.380 nan 0.000 0.541 70 P HA -0.216 nan 4.420 nan 0.000 0.212 70 P C 1.335 178.863 177.300 0.380 0.000 1.178 70 P CA 1.408 64.730 63.100 0.369 0.000 0.915 70 P CB 0.013 31.905 31.700 0.320 0.000 0.788 71 R N -0.059 120.583 120.500 0.237 0.000 2.117 71 R HA -0.075 4.267 4.340 0.003 0.000 0.243 71 R C 2.701 179.050 176.300 0.080 0.000 1.143 71 R CA 1.821 58.002 56.100 0.135 0.000 0.968 71 R CB -0.932 29.436 30.300 0.113 0.000 0.863 71 R HN 0.262 nan 8.270 nan 0.000 0.444 72 S N 0.215 115.999 115.700 0.140 0.000 2.368 72 S HA -0.073 4.399 4.470 0.003 0.000 0.224 72 S C 2.121 176.804 174.600 0.139 0.000 1.029 72 S CA 1.117 59.416 58.200 0.165 0.000 0.988 72 S CB -0.051 63.288 63.200 0.231 0.000 0.838 72 S HN 0.074 nan 8.310 nan 0.000 0.462 73 V N 1.744 121.783 119.914 0.209 0.000 2.283 73 V HA -0.075 4.047 4.120 0.003 0.000 0.243 73 V C 2.692 178.593 176.094 -0.322 0.000 1.039 73 V CA 1.847 64.174 62.300 0.045 0.000 1.016 73 V CB -1.591 30.458 31.823 0.376 0.000 0.650 73 V HN 0.554 nan 8.190 nan 0.000 0.449 74 G N 0.301 108.794 108.800 -0.513 0.000 2.529 74 G HA2 -0.399 3.562 3.960 0.003 0.000 0.219 74 G HA3 -0.399 3.562 3.960 0.003 0.000 0.219 74 G C 1.593 176.244 174.900 -0.414 0.000 1.177 74 G CA 1.568 46.005 45.100 -1.106 0.000 0.773 74 G HN 0.461 nan 8.290 nan 0.000 0.573 75 K N 1.258 121.483 120.400 -0.292 0.000 2.057 75 K HA 0.132 4.454 4.320 0.003 0.000 0.207 75 K C 2.677 179.077 176.600 -0.333 0.000 1.049 75 K CA 1.668 57.795 56.287 -0.267 0.000 0.931 75 K CB -0.823 31.598 32.500 -0.131 0.000 0.714 75 K HN 0.213 nan 8.250 nan 0.000 0.440 76 A N 1.077 123.638 122.820 -0.433 0.000 1.902 76 A HA -0.180 4.142 4.320 0.003 0.000 0.217 76 A C 1.978 179.232 177.584 -0.549 0.000 1.181 76 A CA 1.836 53.479 52.037 -0.657 0.000 0.623 76 A CB -0.679 17.378 19.000 -1.571 0.000 0.818 76 A HN 0.441 nan 8.150 nan 0.000 0.443 77 N N -0.429 117.978 118.700 -0.488 0.000 2.106 77 N HA -0.173 4.569 4.740 0.003 0.000 0.188 77 N C 1.799 177.052 175.510 -0.429 0.000 1.029 77 N CA 1.508 54.419 53.050 -0.231 0.000 0.848 77 N CB -0.403 38.145 38.487 0.103 0.000 1.007 77 N HN 0.766 nan 8.380 nan 0.000 0.423 78 E N 1.135 120.760 120.200 -0.958 0.000 2.130 78 E HA -0.242 4.110 4.350 0.003 0.000 0.196 78 E C 1.907 178.033 176.600 -0.791 0.000 0.998 78 E CA 1.116 56.447 56.400 -1.781 0.000 0.806 78 E CB 0.029 28.603 29.700 -1.876 0.000 0.738 78 E HN 0.377 nan 8.360 nan 0.000 0.459 79 Q N -0.050 119.481 119.800 -0.450 0.000 2.172 79 Q HA -0.145 4.197 4.340 0.003 0.000 0.200 79 Q C 2.261 178.183 176.000 -0.131 0.000 0.964 79 Q CA 0.840 56.517 55.803 -0.211 0.000 0.855 79 Q CB 0.026 28.736 28.738 -0.047 0.000 0.918 79 Q HN 0.328 nan 8.270 nan 0.000 0.444 80 L N 0.543 121.703 121.223 -0.105 0.000 2.072 80 L HA 0.004 4.346 4.340 0.003 0.000 0.205 80 L C 2.220 179.061 176.870 -0.048 0.000 1.079 80 L CA 2.051 56.873 54.840 -0.030 0.000 0.752 80 L CB -0.851 41.213 42.059 0.009 0.000 0.906 80 L HN 0.219 nan 8.230 nan 0.000 0.436 81 A N -0.343 122.428 122.820 -0.081 0.000 1.908 81 A HA -0.179 4.143 4.320 0.003 0.000 0.218 81 A C 2.445 180.010 177.584 -0.031 0.000 1.181 81 A CA 2.072 54.110 52.037 0.001 0.000 0.627 81 A CB -1.215 17.821 19.000 0.059 0.000 0.818 81 A HN 0.586 nan 8.150 nan 0.000 0.445 82 A N -0.424 122.329 122.820 -0.112 0.000 1.845 82 A HA -0.024 4.298 4.320 0.003 0.000 0.215 82 A C 2.240 179.797 177.584 -0.044 0.000 1.195 82 A CA 2.023 54.013 52.037 -0.079 0.000 0.616 82 A CB -1.253 17.677 19.000 -0.115 0.000 0.832 82 A HN 0.496 nan 8.150 nan 0.000 0.443 83 V N -0.192 119.686 119.914 -0.060 0.000 2.220 83 V HA -0.312 3.810 4.120 0.003 0.000 0.250 83 V C 2.551 178.619 176.094 -0.045 0.000 1.056 83 V CA 2.313 64.575 62.300 -0.063 0.000 1.016 83 V CB -1.289 30.429 31.823 -0.175 0.000 0.639 83 V HN 0.363 nan 8.190 nan 0.000 0.446 84 V N 0.381 120.272 119.914 -0.039 0.000 2.282 84 V HA -0.319 3.802 4.120 0.003 0.000 0.249 84 V C 2.758 178.854 176.094 0.004 0.000 1.057 84 V CA 2.240 64.534 62.300 -0.011 0.000 1.032 84 V CB -1.350 30.493 31.823 0.033 0.000 0.645 84 V HN 0.602 nan 8.190 nan 0.000 0.447 85 A N -0.608 122.224 122.820 0.020 0.000 2.032 85 A HA -0.290 4.032 4.320 0.003 0.000 0.221 85 A C 2.163 179.748 177.584 0.002 0.000 1.165 85 A CA 2.239 54.289 52.037 0.022 0.000 0.645 85 A CB -0.461 18.558 19.000 0.031 0.000 0.807 85 A HN 0.590 nan 8.150 nan 0.000 0.453 86 E N -0.565 119.637 120.200 0.003 0.000 2.028 86 E HA -0.111 4.241 4.350 0.003 0.000 0.190 86 E C 2.319 178.924 176.600 0.008 0.000 0.984 86 E CA 1.926 58.331 56.400 0.008 0.000 0.800 86 E CB -0.407 29.306 29.700 0.022 0.000 0.758 86 E HN 0.673 nan 8.360 nan 0.000 0.448 87 T N -1.096 113.465 114.554 0.011 0.000 2.788 87 T HA -0.162 4.190 4.350 0.003 0.000 0.268 87 T C 1.755 176.450 174.700 -0.009 0.000 1.044 87 T CA 1.016 63.122 62.100 0.010 0.000 1.139 87 T CB -0.219 68.656 68.868 0.012 0.000 0.867 87 T HN -0.002 nan 8.240 nan 0.000 0.454 88 Q N 1.191 120.972 119.800 -0.031 0.000 2.135 88 Q HA -0.075 4.267 4.340 0.003 0.000 0.204 88 Q C 2.281 178.240 176.000 -0.068 0.000 0.981 88 Q CA 1.646 57.408 55.803 -0.067 0.000 0.856 88 Q CB -0.455 28.227 28.738 -0.093 0.000 0.902 88 Q HN 0.727 nan 8.270 nan 0.000 0.425 89 K N 0.551 120.926 120.400 -0.041 0.000 2.209 89 K HA -0.091 4.230 4.320 0.003 0.000 0.204 89 K C 0.662 177.261 176.600 -0.001 0.000 1.048 89 K CA 0.924 57.197 56.287 -0.024 0.000 0.940 89 K CB 0.171 32.666 32.500 -0.009 0.000 0.729 89 K HN 0.079 nan 8.250 nan 0.000 0.451 90 N N 0.391 119.094 118.700 0.006 0.000 2.322 90 N HA 0.049 4.791 4.740 0.003 0.000 0.216 90 N C 0.322 175.851 175.510 0.031 0.000 1.144 90 N CA 0.804 53.864 53.050 0.017 0.000 0.830 90 N CB 0.834 39.330 38.487 0.015 0.000 1.034 90 N HN 0.426 nan 8.380 nan 0.000 0.484 91 G N 1.271 110.095 108.800 0.040 0.000 2.212 91 G HA2 -0.322 3.640 3.960 0.003 0.000 0.267 91 G HA3 -0.322 3.640 3.960 0.003 0.000 0.267 91 G C 0.450 175.398 174.900 0.081 0.000 1.002 91 G CA 1.314 46.461 45.100 0.078 0.000 0.729 91 G HN 0.523 nan 8.290 nan 0.000 0.517 92 T N -1.657 112.928 114.554 0.051 0.000 2.928 92 T HA 0.696 5.048 4.350 0.003 0.000 0.284 92 T C 0.541 175.263 174.700 0.036 0.000 1.008 92 T CA -0.968 61.158 62.100 0.044 0.000 1.057 92 T CB 1.650 70.529 68.868 0.019 0.000 1.018 92 T HN 0.450 nan 8.240 nan 0.000 0.493 93 I N 3.375 123.964 120.570 0.031 0.000 2.416 93 I HA 0.236 4.408 4.170 0.003 0.000 0.288 93 I C 0.927 177.030 176.117 -0.024 0.000 1.051 93 I CA -0.455 60.862 61.300 0.028 0.000 1.375 93 I CB 1.095 39.145 38.000 0.083 0.000 1.407 93 I HN 0.829 nan 8.210 nan 0.000 0.516 94 S N 5.922 121.597 115.700 -0.042 0.000 2.525 94 S HA 0.642 5.113 4.470 0.003 0.000 0.278 94 S C -0.500 174.098 174.600 -0.002 0.000 1.234 94 S CA -0.752 57.423 58.200 -0.041 0.000 1.058 94 S CB 1.756 64.917 63.200 -0.065 0.000 0.983 94 S HN 0.330 nan 8.310 nan 0.000 0.495 95 V N 3.536 123.453 119.914 0.006 0.000 2.409 95 V HA 0.348 4.470 4.120 0.003 0.000 0.290 95 V C -0.576 175.533 176.094 0.025 0.000 1.017 95 V CA -0.727 61.598 62.300 0.042 0.000 0.841 95 V CB 1.545 33.404 31.823 0.060 0.000 1.003 95 V HN 0.855 nan 8.190 nan 0.000 0.426 96 V N 6.912 126.848 119.914 0.037 0.000 2.350 96 V HA 0.417 4.538 4.120 0.003 0.000 0.276 96 V C -0.044 176.082 176.094 0.053 0.000 1.028 96 V CA -0.355 61.976 62.300 0.051 0.000 0.860 96 V CB 1.348 33.221 31.823 0.085 0.000 0.990 96 V HN 0.638 nan 8.190 nan 0.000 0.453 97 L N 5.666 126.919 121.223 0.050 0.000 2.262 97 L HA 0.797 5.139 4.340 0.003 0.000 0.288 97 L C 0.788 177.703 176.870 0.076 0.000 1.035 97 L CA 0.069 54.938 54.840 0.047 0.000 0.820 97 L CB 0.921 43.002 42.059 0.036 0.000 1.204 97 L HN 0.741 nan 8.230 nan 0.000 0.424 98 G N 1.493 110.343 108.800 0.082 0.000 3.247 98 G HA2 0.705 4.667 3.960 0.003 0.000 0.226 98 G HA3 0.705 4.667 3.960 0.003 0.000 0.226 98 G C -0.096 174.872 174.900 0.112 0.000 1.220 98 G CA 0.130 45.304 45.100 0.123 0.000 0.875 98 G HN 0.593 nan 8.290 nan 0.000 0.606 99 G N -0.568 108.320 108.800 0.147 0.000 3.345 99 G HA2 0.431 4.393 3.960 0.003 0.000 0.202 99 G HA3 0.431 4.393 3.960 0.003 0.000 0.202 99 G C -0.162 174.805 174.900 0.112 0.000 1.740 99 G CA 0.623 45.794 45.100 0.117 0.000 0.806 99 G HN 0.867 nan 8.290 nan 0.000 0.718 100 D N -2.052 118.429 120.400 0.135 0.000 2.368 100 D HA 0.062 4.704 4.640 0.003 0.000 0.240 100 D C 0.843 177.279 176.300 0.226 0.000 1.169 100 D CA -0.155 53.936 54.000 0.150 0.000 0.906 100 D CB 0.642 41.525 40.800 0.138 0.000 1.187 100 D HN 0.495 nan 8.370 nan 0.000 0.435 101 H N -0.548 118.599 119.070 0.129 0.000 2.545 101 H HA -0.102 4.456 4.556 0.003 0.000 0.282 101 H C 1.715 177.149 175.328 0.178 0.000 1.020 101 H CA 0.570 56.706 56.048 0.146 0.000 1.243 101 H CB 0.370 30.245 29.762 0.188 0.000 1.377 101 H HN 0.544 nan 8.280 nan 0.000 0.581 102 S N -0.034 115.829 115.700 0.271 0.000 2.440 102 S HA -0.163 4.309 4.470 0.003 0.000 0.238 102 S C 1.876 176.557 174.600 0.135 0.000 1.010 102 S CA 0.740 59.044 58.200 0.173 0.000 0.972 102 S CB -0.142 63.161 63.200 0.171 0.000 0.774 102 S HN 0.320 nan 8.310 nan 0.000 0.501 103 M N 1.496 121.185 119.600 0.148 0.000 2.632 103 M HA 0.245 4.727 4.480 0.003 0.000 0.256 103 M C 2.289 178.677 176.300 0.147 0.000 1.080 103 M CA 0.596 55.944 55.300 0.081 0.000 1.084 103 M CB -1.889 30.763 32.600 0.086 0.000 1.439 103 M HN 0.570 nan 8.290 nan 0.000 0.509 104 A N 0.561 123.501 122.820 0.200 0.000 2.015 104 A HA -0.090 4.232 4.320 0.003 0.000 0.219 104 A C 2.236 179.929 177.584 0.181 0.000 1.163 104 A CA 0.897 53.054 52.037 0.199 0.000 0.646 104 A CB -0.580 18.505 19.000 0.140 0.000 0.806 104 A HN 0.434 nan 8.150 nan 0.000 0.448 105 I N -0.248 120.426 120.570 0.173 0.000 2.069 105 I HA -0.288 3.884 4.170 0.003 0.000 0.237 105 I C 2.763 179.014 176.117 0.223 0.000 1.053 105 I CA 1.572 62.978 61.300 0.177 0.000 1.311 105 I CB -0.829 37.270 38.000 0.165 0.000 1.030 105 I HN 0.390 nan 8.210 nan 0.000 0.398 106 G N -0.683 108.267 108.800 0.249 0.000 2.422 106 G HA2 -0.284 3.678 3.960 0.003 0.000 0.218 106 G HA3 -0.284 3.678 3.960 0.003 0.000 0.218 106 G C 1.775 176.785 174.900 0.183 0.000 1.146 106 G CA 1.037 46.297 45.100 0.266 0.000 0.769 106 G HN 0.410 nan 8.290 nan 0.000 0.547 107 S N 0.074 115.871 115.700 0.162 0.000 2.368 107 S HA -0.056 4.416 4.470 0.003 0.000 0.225 107 S C 2.370 177.082 174.600 0.186 0.000 1.030 107 S CA 1.220 59.536 58.200 0.192 0.000 0.999 107 S CB -0.235 63.121 63.200 0.260 0.000 0.844 107 S HN 0.381 nan 8.310 nan 0.000 0.459 108 I N 0.593 121.193 120.570 0.050 0.000 2.339 108 I HA -0.052 4.120 4.170 0.003 0.000 0.245 108 I C 2.566 178.729 176.117 0.077 0.000 1.096 108 I CA 0.858 62.103 61.300 -0.092 0.000 1.408 108 I CB -0.555 37.324 38.000 -0.203 0.000 1.092 108 I HN 0.242 nan 8.210 nan 0.000 0.423 109 S N 1.051 116.829 115.700 0.129 0.000 2.402 109 S HA -0.154 4.318 4.470 0.003 0.000 0.233 109 S C 2.013 176.729 174.600 0.193 0.000 1.030 109 S CA 1.471 59.774 58.200 0.172 0.000 1.003 109 S CB -0.682 62.676 63.200 0.264 0.000 0.813 109 S HN 0.664 nan 8.310 nan 0.000 0.477 110 G N 0.408 109.324 108.800 0.194 0.000 2.424 110 G HA2 -0.186 3.776 3.960 0.003 0.000 0.214 110 G HA3 -0.186 3.776 3.960 0.003 0.000 0.214 110 G C 1.082 176.091 174.900 0.181 0.000 1.202 110 G CA 0.743 45.937 45.100 0.158 0.000 0.793 110 G HN 0.634 nan 8.290 nan 0.000 0.534 111 H N 0.715 119.840 119.070 0.091 0.000 2.357 111 H HA -0.134 4.423 4.556 0.003 0.000 0.296 111 H C 2.785 178.166 175.328 0.089 0.000 1.108 111 H CA 1.081 57.195 56.048 0.110 0.000 1.273 111 H CB 0.096 29.987 29.762 0.215 0.000 1.367 111 H HN 0.348 nan 8.280 nan 0.000 0.498 112 A N 1.115 124.023 122.820 0.147 0.000 1.902 112 A HA -0.196 4.126 4.320 0.003 0.000 0.217 112 A C 2.374 180.004 177.584 0.076 0.000 1.181 112 A CA 1.534 53.608 52.037 0.061 0.000 0.623 112 A CB -0.513 18.514 19.000 0.046 0.000 0.818 112 A HN 0.467 nan 8.150 nan 0.000 0.443 113 R N -0.868 119.684 120.500 0.087 0.000 2.170 113 R HA -0.114 4.228 4.340 0.003 0.000 0.242 113 R C 1.591 177.914 176.300 0.038 0.000 1.145 113 R CA 1.575 57.714 56.100 0.066 0.000 0.984 113 R CB -0.325 30.017 30.300 0.071 0.000 0.869 113 R HN 0.448 nan 8.270 nan 0.000 0.455 114 V N -1.594 118.327 119.914 0.012 0.000 3.431 114 V HA 0.011 4.133 4.120 0.003 0.000 0.253 114 V C 0.167 176.198 176.094 -0.106 0.000 1.184 114 V CA 0.647 62.888 62.300 -0.100 0.000 1.104 114 V CB -0.045 31.636 31.823 -0.237 0.000 0.799 114 V HN 0.303 nan 8.190 nan 0.000 0.462 115 H N 0.796 119.924 119.070 0.095 0.000 2.538 115 H HA 0.215 4.774 4.556 0.003 0.000 0.239 115 H C -1.926 173.384 175.328 -0.030 0.000 1.401 115 H CA -1.391 54.677 56.048 0.034 0.000 1.499 115 H CB 1.631 31.414 29.762 0.035 0.000 1.624 115 H HN 0.102 nan 8.280 nan 0.000 0.524 116 P HA -0.157 nan 4.420 nan 0.000 0.222 116 P C 0.644 177.956 177.300 0.021 0.000 1.147 116 P CA 1.080 64.207 63.100 0.046 0.000 0.790 116 P CB 0.447 32.173 31.700 0.044 0.000 0.780 117 D N -0.027 120.386 120.400 0.022 0.000 2.325 117 D HA 0.032 4.674 4.640 0.003 0.000 0.225 117 D C 0.823 177.110 176.300 -0.022 0.000 1.096 117 D CA -0.318 53.679 54.000 -0.004 0.000 0.844 117 D CB -0.819 39.976 40.800 -0.008 0.000 0.925 117 D HN 0.131 nan 8.370 nan 0.000 0.513 118 L N -0.552 120.648 121.223 -0.039 0.000 2.461 118 L HA 0.558 4.900 4.340 0.003 0.000 0.272 118 L C 0.072 176.936 176.870 -0.009 0.000 1.197 118 L CA -1.251 53.550 54.840 -0.065 0.000 0.836 118 L CB 0.163 42.091 42.059 -0.218 0.000 1.105 118 L HN -0.010 nan 8.230 nan 0.000 0.477 119 A N 3.121 125.964 122.820 0.037 0.000 2.306 119 A HA 0.845 5.166 4.320 0.003 0.000 0.330 119 A C -0.558 177.109 177.584 0.139 0.000 1.146 119 A CA -0.626 51.461 52.037 0.084 0.000 0.827 119 A CB 1.359 20.423 19.000 0.106 0.000 1.178 119 A HN 0.712 nan 8.150 nan 0.000 0.490 120 V N 2.338 122.344 119.914 0.154 0.000 2.531 120 V HA 0.372 4.494 4.120 0.003 0.000 0.301 120 V C -0.617 175.601 176.094 0.207 0.000 1.034 120 V CA -0.103 62.328 62.300 0.218 0.000 0.865 120 V CB 1.423 33.377 31.823 0.219 0.000 0.995 120 V HN 0.711 nan 8.190 nan 0.000 0.424 121 I N 4.408 125.113 120.570 0.224 0.000 2.328 121 I HA 0.295 4.467 4.170 0.003 0.000 0.287 121 I C -0.664 175.589 176.117 0.226 0.000 1.012 121 I CA -0.223 61.188 61.300 0.184 0.000 1.195 121 I CB 1.142 39.218 38.000 0.127 0.000 1.350 121 I HN 0.641 nan 8.210 nan 0.000 0.464 122 W N 8.175 129.503 121.300 0.047 0.000 2.288 122 W HA 0.426 5.088 4.660 0.003 0.000 0.325 122 W C -1.292 175.284 176.519 0.096 0.000 1.019 122 W CA -0.492 56.921 57.345 0.114 0.000 1.403 122 W CB 1.381 30.922 29.460 0.134 0.000 1.226 122 W HN 0.111 nan 8.180 nan 0.000 0.391 123 V N 7.280 127.134 119.914 -0.101 0.000 2.368 123 V HA 0.237 4.359 4.120 0.003 0.000 0.266 123 V C -0.049 175.903 176.094 -0.237 0.000 1.045 123 V CA 0.305 62.414 62.300 -0.317 0.000 0.899 123 V CB 0.984 32.173 31.823 -1.055 0.000 1.006 123 V HN 0.441 nan 8.190 nan 0.000 0.470 124 D N 3.140 123.586 120.400 0.076 0.000 2.653 124 D HA 0.486 5.128 4.640 0.003 0.000 0.258 124 D C 0.334 176.716 176.300 0.137 0.000 1.252 124 D CA 0.012 54.133 54.000 0.202 0.000 0.777 124 D CB 2.458 43.606 40.800 0.579 0.000 1.339 124 D HN 0.371 nan 8.370 nan 0.000 0.422 125 A N 0.672 123.530 122.820 0.063 0.000 2.178 125 A HA 0.181 4.502 4.320 0.003 0.000 0.211 125 A C 0.075 177.410 177.584 -0.415 0.000 1.157 125 A CA 0.952 52.860 52.037 -0.215 0.000 0.780 125 A CB -0.273 18.508 19.000 -0.364 0.000 0.828 125 A HN 0.510 nan 8.150 nan 0.000 0.476 126 H N -2.602 116.516 119.070 0.080 0.000 2.797 126 H HA 0.431 4.989 4.556 0.003 0.000 0.372 126 H C 1.177 176.447 175.328 -0.097 0.000 1.168 126 H CA 0.012 56.058 56.048 -0.002 0.000 1.163 126 H CB 1.125 30.917 29.762 0.050 0.000 1.778 126 H HN 0.081 nan 8.280 nan 0.000 0.551 127 T N -2.802 111.624 114.554 -0.212 0.000 2.985 127 T HA -0.052 4.300 4.350 0.003 0.000 0.266 127 T C 0.188 174.690 174.700 -0.331 0.000 1.076 127 T CA 0.641 62.343 62.100 -0.663 0.000 1.135 127 T CB -0.294 68.152 68.868 -0.704 0.000 0.890 127 T HN 0.683 nan 8.240 nan 0.000 0.480 128 D N 0.110 120.459 120.400 -0.086 0.000 2.811 128 D HA -0.148 4.494 4.640 0.003 0.000 0.231 128 D C 0.141 176.361 176.300 -0.133 0.000 1.157 128 D CA 0.464 54.441 54.000 -0.037 0.000 0.716 128 D CB -1.739 39.134 40.800 0.122 0.000 1.077 128 D HN 0.598 nan 8.370 nan 0.000 0.428 129 I N -0.527 119.953 120.570 -0.150 0.000 3.914 129 I HA 0.009 4.181 4.170 0.003 0.000 0.333 129 I C 0.164 176.204 176.117 -0.130 0.000 1.449 129 I CA -0.221 60.992 61.300 -0.144 0.000 1.135 129 I CB 0.094 38.018 38.000 -0.127 0.000 1.073 129 I HN -0.103 nan 8.210 nan 0.000 0.401 130 N N 2.706 121.342 118.700 -0.107 0.000 2.434 130 N HA 0.003 4.745 4.740 0.003 0.000 0.268 130 N C 0.284 175.688 175.510 -0.178 0.000 1.256 130 N CA 0.436 53.422 53.050 -0.106 0.000 0.914 130 N CB 0.800 39.245 38.487 -0.070 0.000 1.088 130 N HN 0.299 nan 8.380 nan 0.000 0.478 131 T N 0.365 114.778 114.554 -0.234 0.000 2.868 131 T HA 0.236 4.588 4.350 0.003 0.000 0.292 131 T C -1.719 172.811 174.700 -0.283 0.000 1.028 131 T CA -1.540 60.281 62.100 -0.465 0.000 1.059 131 T CB 1.416 70.045 68.868 -0.398 0.000 0.991 131 T HN 0.165 nan 8.240 nan 0.000 0.531 132 P HA 0.032 nan 4.420 nan 0.000 0.226 132 P C 1.060 178.367 177.300 0.013 0.000 1.146 132 P CA 0.821 63.897 63.100 -0.041 0.000 0.773 132 P CB -0.062 31.702 31.700 0.106 0.000 0.772 133 L N -2.085 119.137 121.223 -0.002 0.000 2.513 133 L HA 0.066 4.408 4.340 0.003 0.000 0.222 133 L C 1.810 178.670 176.870 -0.017 0.000 1.096 133 L CA 1.293 56.141 54.840 0.014 0.000 0.857 133 L CB -0.729 41.357 42.059 0.045 0.000 1.026 133 L HN 0.095 nan 8.230 nan 0.000 0.469 134 T N -4.893 109.638 114.554 -0.038 0.000 3.001 134 T HA 0.053 4.405 4.350 0.003 0.000 0.251 134 T C 0.909 175.588 174.700 -0.036 0.000 1.040 134 T CA -0.121 61.956 62.100 -0.038 0.000 0.985 134 T CB -0.404 68.440 68.868 -0.040 0.000 1.011 134 T HN 0.151 nan 8.240 nan 0.000 0.509 135 T N 1.392 115.924 114.554 -0.036 0.000 2.930 135 T HA 0.283 4.635 4.350 0.003 0.000 0.306 135 T C 1.001 175.689 174.700 -0.020 0.000 1.045 135 T CA -0.452 61.632 62.100 -0.027 0.000 1.134 135 T CB 1.255 70.111 68.868 -0.021 0.000 0.961 135 T HN 0.073 nan 8.240 nan 0.000 0.545 136 S N 1.198 116.888 115.700 -0.017 0.000 2.501 136 S HA 0.149 4.621 4.470 0.003 0.000 0.220 136 S C 1.114 175.707 174.600 -0.011 0.000 0.997 136 S CA -0.018 58.173 58.200 -0.015 0.000 0.919 136 S CB -0.033 63.159 63.200 -0.013 0.000 0.778 136 S HN 0.951 nan 8.310 nan 0.000 0.523 137 S N -0.698 114.996 115.700 -0.009 0.000 2.704 137 S HA 0.698 5.170 4.470 0.003 0.000 0.296 137 S C 0.549 175.151 174.600 0.002 0.000 1.138 137 S CA -0.426 57.772 58.200 -0.004 0.000 0.875 137 S CB 1.402 64.599 63.200 -0.005 0.000 1.151 137 S HN 0.100 nan 8.310 nan 0.000 0.500 138 G N 0.344 109.151 108.800 0.012 0.000 3.284 138 G HA2 0.153 4.115 3.960 0.003 0.000 0.236 138 G HA3 0.153 4.115 3.960 0.003 0.000 0.236 138 G C -0.231 174.686 174.900 0.029 0.000 1.158 138 G CA -0.563 44.553 45.100 0.027 0.000 0.774 138 G HN 0.629 nan 8.290 nan 0.000 0.545 139 N N 1.420 120.129 118.700 0.016 0.000 2.416 139 N HA 0.089 4.831 4.740 0.003 0.000 0.271 139 N C 1.282 176.800 175.510 0.014 0.000 1.245 139 N CA -0.056 53.004 53.050 0.017 0.000 0.940 139 N CB 1.778 40.268 38.487 0.005 0.000 1.175 139 N HN 0.094 nan 8.380 nan 0.000 0.483 140 L N 1.428 122.664 121.223 0.021 0.000 2.275 140 L HA -0.142 4.200 4.340 0.003 0.000 0.215 140 L C 2.224 179.102 176.870 0.013 0.000 1.119 140 L CA 0.704 55.532 54.840 -0.020 0.000 0.790 140 L CB -0.232 41.803 42.059 -0.041 0.000 0.919 140 L HN 0.544 nan 8.230 nan 0.000 0.443 141 A N 0.124 122.983 122.820 0.064 0.000 2.076 141 A HA -0.129 4.193 4.320 0.003 0.000 0.220 141 A C 2.013 179.659 177.584 0.103 0.000 1.160 141 A CA 1.629 53.734 52.037 0.114 0.000 0.653 141 A CB -0.757 18.309 19.000 0.109 0.000 0.801 141 A HN 0.449 nan 8.150 nan 0.000 0.455 142 G N -1.736 107.088 108.800 0.039 0.000 3.523 142 G HA2 0.364 4.326 3.960 0.003 0.000 0.270 142 G HA3 0.364 4.326 3.960 0.003 0.000 0.270 142 G C 0.700 175.599 174.900 -0.002 0.000 1.134 142 G CA 0.154 45.264 45.100 0.018 0.000 0.825 142 G HN 0.582 nan 8.290 nan 0.000 0.534 143 Q N -0.743 119.058 119.800 0.002 0.000 2.113 143 Q HA 0.085 4.427 4.340 0.003 0.000 0.225 143 Q C -1.408 174.617 176.000 0.042 0.000 0.786 143 Q CA -0.811 54.989 55.803 -0.004 0.000 0.989 143 Q CB 0.951 29.702 28.738 0.023 0.000 1.174 143 Q HN 0.176 nan 8.270 nan 0.000 0.470 144 P HA -0.255 nan 4.420 nan 0.000 0.217 144 P C 1.454 178.790 177.300 0.059 0.000 1.162 144 P CA 1.525 64.666 63.100 0.068 0.000 0.901 144 P CB 0.080 31.890 31.700 0.183 0.000 0.793 145 V N -0.302 119.532 119.914 -0.134 0.000 2.407 145 V HA -0.260 3.862 4.120 0.003 0.000 0.248 145 V C 2.455 178.502 176.094 -0.078 0.000 1.055 145 V CA 2.102 64.278 62.300 -0.207 0.000 1.049 145 V CB -1.922 29.648 31.823 -0.422 0.000 0.662 145 V HN 0.129 nan 8.190 nan 0.000 0.455 146 A N -0.507 122.269 122.820 -0.073 0.000 1.978 146 A HA -0.179 4.143 4.320 0.003 0.000 0.220 146 A C 1.954 179.470 177.584 -0.113 0.000 1.170 146 A CA 1.814 53.750 52.037 -0.169 0.000 0.636 146 A CB -0.649 18.114 19.000 -0.394 0.000 0.810 146 A HN 0.507 nan 8.150 nan 0.000 0.448 147 F N -0.883 118.996 119.950 -0.118 0.000 2.664 147 F HA 0.188 4.717 4.527 0.003 0.000 0.296 147 F C 1.765 177.566 175.800 0.002 0.000 1.125 147 F CA 0.584 58.585 58.000 0.002 0.000 1.444 147 F CB -0.011 38.969 39.000 -0.035 0.000 1.114 147 F HN 0.079 nan 8.300 nan 0.000 0.576 148 L N -0.851 120.455 121.223 0.138 0.000 2.477 148 L HA 0.111 4.453 4.340 0.003 0.000 0.220 148 L C 0.615 177.497 176.870 0.020 0.000 1.106 148 L CA 0.086 54.967 54.840 0.068 0.000 0.851 148 L CB -0.014 42.080 42.059 0.058 0.000 0.994 148 L HN -0.079 nan 8.230 nan 0.000 0.462 149 L N 0.506 121.731 121.223 0.004 0.000 2.397 149 L HA 0.064 4.406 4.340 0.003 0.000 0.271 149 L C 1.199 178.064 176.870 -0.009 0.000 1.148 149 L CA 0.110 54.941 54.840 -0.015 0.000 0.825 149 L CB 1.269 43.310 42.059 -0.031 0.000 1.117 149 L HN 0.111 nan 8.230 nan 0.000 0.456 150 K N 1.566 121.956 120.400 -0.018 0.000 2.044 150 K HA -0.112 4.210 4.320 0.003 0.000 0.204 150 K C 1.412 177.996 176.600 -0.027 0.000 1.049 150 K CA 1.094 57.366 56.287 -0.024 0.000 0.945 150 K CB 0.140 32.627 32.500 -0.023 0.000 0.724 150 K HN 0.499 nan 8.250 nan 0.000 0.440 151 E N 0.644 120.830 120.200 -0.024 0.000 2.463 151 E HA -0.120 4.232 4.350 0.003 0.000 0.201 151 E C 0.957 177.550 176.600 -0.013 0.000 1.045 151 E CA 0.602 56.988 56.400 -0.023 0.000 0.872 151 E CB 0.070 29.753 29.700 -0.028 0.000 0.797 151 E HN 0.049 nan 8.360 nan 0.000 0.538 152 L N -0.004 121.221 121.223 0.004 0.000 2.616 152 L HA 0.164 4.506 4.340 0.003 0.000 0.229 152 L C 0.535 177.437 176.870 0.052 0.000 1.110 152 L CA 0.220 55.096 54.840 0.060 0.000 0.884 152 L CB 0.018 42.128 42.059 0.085 0.000 1.115 152 L HN -0.133 nan 8.230 nan 0.000 0.481 153 K N -0.303 120.066 120.400 -0.052 0.000 2.412 153 K HA 0.344 4.666 4.320 0.003 0.000 0.281 153 K C 1.238 177.700 176.600 -0.230 0.000 1.027 153 K CA 0.931 57.104 56.287 -0.190 0.000 0.989 153 K CB 0.180 32.591 32.500 -0.148 0.000 0.935 153 K HN 0.242 nan 8.250 nan 0.000 0.475 154 G N 3.840 112.399 108.800 -0.402 0.000 2.253 154 G HA2 -0.263 3.699 3.960 0.003 0.000 0.251 154 G HA3 -0.263 3.699 3.960 0.003 0.000 0.251 154 G C 0.810 175.575 174.900 -0.224 0.000 0.998 154 G CA 0.222 45.143 45.100 -0.299 0.000 0.621 154 G HN 0.650 nan 8.290 nan 0.000 0.524 155 K N -0.069 120.240 120.400 -0.152 0.000 2.365 155 K HA 0.185 4.507 4.320 0.003 0.000 0.199 155 K C 0.796 177.447 176.600 0.085 0.000 1.045 155 K CA 1.215 57.507 56.287 0.008 0.000 0.962 155 K CB -0.230 32.329 32.500 0.099 0.000 0.759 155 K HN 0.821 nan 8.250 nan 0.000 0.469 156 F N 0.162 120.047 119.950 -0.108 0.000 2.588 156 F HA 0.517 5.046 4.527 0.004 0.000 0.310 156 F C -2.882 172.863 175.800 -0.091 0.000 1.082 156 F CA -3.478 54.464 58.000 -0.097 0.000 0.929 156 F CB 0.582 39.495 39.000 -0.144 0.000 1.254 156 F HN -0.256 nan 8.300 nan 0.000 0.455 157 P HA 0.028 nan 4.420 nan 0.000 0.265 157 P C -0.679 176.566 177.300 -0.093 0.000 1.193 157 P CA 0.072 63.186 63.100 0.023 0.000 0.765 157 P CB 0.745 32.607 31.700 0.270 0.000 0.823 158 D N 1.576 121.846 120.400 -0.217 0.000 2.525 158 D HA 0.054 4.695 4.640 0.003 0.000 0.235 158 D C 0.277 176.355 176.300 -0.371 0.000 1.137 158 D CA 0.367 54.210 54.000 -0.262 0.000 0.868 158 D CB 0.741 41.426 40.800 -0.192 0.000 1.180 158 D HN 0.078 nan 8.370 nan 0.000 0.465 159 V N 3.576 123.331 119.914 -0.266 0.000 2.547 159 V HA 0.240 4.362 4.120 0.003 0.000 0.299 159 V C -2.135 173.903 176.094 -0.094 0.000 1.040 159 V CA -1.882 60.171 62.300 -0.412 0.000 0.913 159 V CB 1.624 33.391 31.823 -0.093 0.000 0.992 159 V HN 0.368 nan 8.190 nan 0.000 0.449 160 P HA 0.232 nan 4.420 nan 0.000 0.262 160 P C 0.913 178.350 177.300 0.229 0.000 1.199 160 P CA 1.445 64.573 63.100 0.047 0.000 0.763 160 P CB 0.392 32.127 31.700 0.059 0.000 0.790 161 G N 2.306 111.214 108.800 0.179 0.000 2.213 161 G HA2 -0.273 3.689 3.960 0.003 0.000 0.226 161 G HA3 -0.273 3.689 3.960 0.003 0.000 0.226 161 G C 0.316 175.240 174.900 0.041 0.000 0.992 161 G CA -0.473 44.692 45.100 0.107 0.000 0.632 161 G HN 0.427 nan 8.290 nan 0.000 0.511 162 F N 2.395 122.402 119.950 0.095 0.000 2.850 162 F HA 0.365 4.894 4.527 0.003 0.000 0.306 162 F C 1.941 177.601 175.800 -0.233 0.000 1.162 162 F CA 0.430 58.370 58.000 -0.101 0.000 1.327 162 F CB 0.742 39.810 39.000 0.114 0.000 0.953 162 F HN 0.207 nan 8.300 nan 0.000 0.507 163 S N -0.560 115.157 115.700 0.028 0.000 2.470 163 S HA -0.111 4.361 4.470 0.003 0.000 0.225 163 S C 1.782 176.378 174.600 -0.007 0.000 1.006 163 S CA 0.055 58.259 58.200 0.006 0.000 0.934 163 S CB -0.664 62.572 63.200 0.060 0.000 0.778 163 S HN 0.681 nan 8.310 nan 0.000 0.517 164 W N 2.212 123.531 121.300 0.032 0.000 2.519 164 W HA 0.290 4.951 4.660 0.002 0.000 0.266 164 W C -0.258 176.286 176.519 0.043 0.000 1.253 164 W CA -0.335 57.019 57.345 0.015 0.000 1.274 164 W CB -1.024 28.424 29.460 -0.021 0.000 1.114 164 W HN -0.040 nan 8.180 nan 0.000 0.596 165 V N 3.256 122.655 119.914 -0.858 0.000 2.637 165 V HA 0.185 4.307 4.120 0.003 0.000 0.296 165 V C 0.274 176.224 176.094 -0.240 0.000 1.046 165 V CA 0.586 62.446 62.300 -0.733 0.000 1.066 165 V CB 0.908 32.255 31.823 -0.794 0.000 0.968 165 V HN -0.018 nan 8.190 nan 0.000 0.483 166 T N 6.009 120.490 114.554 -0.122 0.000 2.881 166 T HA 0.377 4.729 4.350 0.003 0.000 0.291 166 T C -2.644 172.038 174.700 -0.031 0.000 0.990 166 T CA -1.218 60.850 62.100 -0.052 0.000 0.976 166 T CB 1.629 70.494 68.868 -0.005 0.000 0.970 166 T HN 0.450 nan 8.240 nan 0.000 0.438 167 P HA 0.072 nan 4.420 nan 0.000 0.253 167 P C 0.372 177.671 177.300 -0.001 0.000 1.159 167 P CA 0.126 63.219 63.100 -0.011 0.000 0.779 167 P CB 0.258 31.944 31.700 -0.023 0.000 0.745 168 A N 5.317 128.144 122.820 0.011 0.000 1.970 168 A HA 0.059 4.380 4.320 0.003 0.000 0.216 168 A C 1.029 178.615 177.584 0.003 0.000 1.170 168 A CA 1.124 53.169 52.037 0.014 0.000 0.645 168 A CB -0.428 18.586 19.000 0.024 0.000 0.816 168 A HN 0.602 nan 8.150 nan 0.000 0.447 169 I N -2.944 117.625 120.570 -0.002 0.000 3.095 169 I HA 0.643 4.815 4.170 0.003 0.000 0.310 169 I C -0.441 175.668 176.117 -0.013 0.000 1.196 169 I CA -0.628 60.668 61.300 -0.007 0.000 0.985 169 I CB 1.247 39.244 38.000 -0.005 0.000 1.250 169 I HN 0.109 nan 8.210 nan 0.000 0.446 170 S N 2.040 117.732 115.700 -0.013 0.000 2.718 170 S HA 0.746 5.218 4.470 0.003 0.000 0.300 170 S C 1.211 175.801 174.600 -0.016 0.000 1.117 170 S CA -0.063 58.127 58.200 -0.017 0.000 1.002 170 S CB 1.548 64.739 63.200 -0.015 0.000 1.092 170 S HN 1.280 nan 8.310 nan 0.000 0.542 171 A N 1.192 124.001 122.820 -0.018 0.000 1.997 171 A HA -0.107 4.215 4.320 0.003 0.000 0.221 171 A C 1.820 179.426 177.584 0.036 0.000 1.172 171 A CA 1.457 53.486 52.037 -0.014 0.000 0.645 171 A CB -0.734 18.257 19.000 -0.015 0.000 0.813 171 A HN 0.699 nan 8.150 nan 0.000 0.454 172 K N 0.265 120.694 120.400 0.049 0.000 2.505 172 K HA 0.031 4.353 4.320 0.003 0.000 0.192 172 K C -0.103 176.548 176.600 0.085 0.000 1.025 172 K CA 0.473 56.819 56.287 0.098 0.000 1.086 172 K CB -0.000 32.503 32.500 0.005 0.000 0.840 172 K HN 0.547 nan 8.250 nan 0.000 0.514 173 D N -0.103 120.338 120.400 0.068 0.000 2.469 173 D HA 0.130 4.772 4.640 0.003 0.000 0.215 173 D C 0.102 176.452 176.300 0.083 0.000 1.154 173 D CA -0.039 53.998 54.000 0.062 0.000 0.832 173 D CB 1.154 41.966 40.800 0.020 0.000 1.008 173 D HN 0.129 nan 8.370 nan 0.000 0.506 174 I N 0.874 121.481 120.570 0.061 0.000 2.689 174 I HA 0.335 4.507 4.170 0.003 0.000 0.299 174 I C -1.541 174.534 176.117 -0.070 0.000 1.059 174 I CA -0.800 60.482 61.300 -0.029 0.000 1.055 174 I CB 2.460 40.343 38.000 -0.195 0.000 1.243 174 I HN -0.409 nan 8.210 nan 0.000 0.425 175 V N 6.909 126.785 119.914 -0.063 0.000 2.569 175 V HA 0.373 4.494 4.120 0.003 0.000 0.301 175 V C -1.117 174.990 176.094 0.022 0.000 1.044 175 V CA -0.550 61.723 62.300 -0.044 0.000 0.874 175 V CB 1.595 33.466 31.823 0.080 0.000 1.002 175 V HN 0.502 nan 8.190 nan 0.000 0.424 176 Y N 4.580 124.969 120.300 0.149 0.000 2.301 176 Y HA 0.672 5.224 4.550 0.003 0.000 0.325 176 Y C 0.335 176.373 175.900 0.231 0.000 1.203 176 Y CA -0.852 57.370 58.100 0.203 0.000 1.255 176 Y CB 1.274 39.816 38.460 0.136 0.000 1.232 176 Y HN 0.412 nan 8.280 nan 0.000 0.501 177 I N 1.067 121.867 120.570 0.382 0.000 2.571 177 I HA 0.413 4.585 4.170 0.003 0.000 0.289 177 I C 0.422 176.632 176.117 0.155 0.000 1.115 177 I CA -0.410 61.039 61.300 0.248 0.000 1.045 177 I CB 2.130 40.200 38.000 0.116 0.000 1.238 177 I HN 0.782 nan 8.210 nan 0.000 0.424 178 G N 5.123 114.009 108.800 0.144 0.000 2.194 178 G HA2 -0.201 3.761 3.960 0.003 0.000 0.236 178 G HA3 -0.201 3.761 3.960 0.003 0.000 0.236 178 G C 0.232 175.164 174.900 0.054 0.000 0.987 178 G CA -0.604 44.546 45.100 0.083 0.000 0.635 178 G HN 0.476 nan 8.290 nan 0.000 0.520 179 L N 0.489 121.750 121.223 0.064 0.000 2.593 179 L HA 0.213 4.555 4.340 0.003 0.000 0.287 179 L C 1.743 178.591 176.870 -0.036 0.000 1.243 179 L CA 1.604 56.427 54.840 -0.029 0.000 0.890 179 L CB 0.267 42.284 42.059 -0.070 0.000 1.134 179 L HN 0.643 nan 8.230 nan 0.000 0.502 180 R N 0.284 120.723 120.500 -0.102 0.000 2.371 180 R HA 0.155 4.497 4.340 0.003 0.000 0.261 180 R C -0.697 175.537 176.300 -0.110 0.000 0.768 180 R CA -0.392 55.659 56.100 -0.082 0.000 0.992 180 R CB 0.183 30.449 30.300 -0.056 0.000 1.687 180 R HN 0.516 nan 8.270 nan 0.000 0.463 181 D N 1.303 121.611 120.400 -0.154 0.000 2.586 181 D HA 0.250 4.892 4.640 0.003 0.000 0.254 181 D C -1.444 174.833 176.300 -0.038 0.000 1.248 181 D CA -0.251 53.690 54.000 -0.098 0.000 0.843 181 D CB 1.654 42.373 40.800 -0.135 0.000 1.332 181 D HN 0.058 nan 8.370 nan 0.000 0.523 182 V N 2.343 122.220 119.914 -0.061 0.000 2.513 182 V HA 0.427 4.549 4.120 0.003 0.000 0.299 182 V C 0.348 176.423 176.094 -0.031 0.000 1.035 182 V CA -0.894 61.372 62.300 -0.056 0.000 0.889 182 V CB 1.910 33.672 31.823 -0.102 0.000 0.988 182 V HN 0.340 nan 8.190 nan 0.000 0.440 183 D N 4.939 125.334 120.400 -0.009 0.000 2.358 183 D HA 0.219 4.861 4.640 0.003 0.000 0.244 183 D C -1.589 174.727 176.300 0.026 0.000 1.163 183 D CA -1.369 52.631 54.000 -0.000 0.000 0.945 183 D CB 1.403 42.203 40.800 -0.001 0.000 1.152 183 D HN 0.226 nan 8.370 nan 0.000 0.451 184 P HA -0.115 nan 4.420 nan 0.000 0.215 184 P C 1.361 178.722 177.300 0.101 0.000 1.157 184 P CA 1.486 64.621 63.100 0.057 0.000 0.874 184 P CB 0.175 31.884 31.700 0.014 0.000 0.790 185 G N -0.194 108.636 108.800 0.050 0.000 2.414 185 G HA2 -0.228 3.734 3.960 0.003 0.000 0.215 185 G HA3 -0.228 3.734 3.960 0.003 0.000 0.215 185 G C 1.466 176.415 174.900 0.082 0.000 1.188 185 G CA 0.545 45.682 45.100 0.061 0.000 0.783 185 G HN 0.255 nan 8.290 nan 0.000 0.537 186 E N -0.492 119.723 120.200 0.024 0.000 2.097 186 E HA -0.210 4.142 4.350 0.003 0.000 0.196 186 E C 2.143 178.721 176.600 -0.036 0.000 1.000 186 E CA 1.001 57.384 56.400 -0.028 0.000 0.804 186 E CB -0.297 29.365 29.700 -0.063 0.000 0.740 186 E HN 0.597 nan 8.360 nan 0.000 0.454 187 H N -0.323 118.701 119.070 -0.077 0.000 2.326 187 H HA -0.171 4.387 4.556 0.003 0.000 0.301 187 H C 2.139 177.436 175.328 -0.052 0.000 1.081 187 H CA 1.650 57.634 56.048 -0.107 0.000 1.334 187 H CB -0.148 29.565 29.762 -0.080 0.000 1.385 187 H HN 0.212 nan 8.280 nan 0.000 0.504 188 Y N 1.510 121.732 120.300 -0.129 0.000 2.114 188 Y HA -0.253 4.299 4.550 0.003 0.000 0.282 188 Y C 2.555 178.353 175.900 -0.170 0.000 1.165 188 Y CA 1.997 60.008 58.100 -0.149 0.000 1.148 188 Y CB -0.636 37.791 38.460 -0.055 0.000 0.972 188 Y HN 0.155 nan 8.280 nan 0.000 0.504 189 I N 0.602 121.103 120.570 -0.115 0.000 2.113 189 I HA -0.330 3.842 4.170 0.003 0.000 0.238 189 I C 2.586 178.559 176.117 -0.241 0.000 1.070 189 I CA 2.098 63.290 61.300 -0.179 0.000 1.332 189 I CB -0.756 37.212 38.000 -0.053 0.000 1.044 189 I HN 0.408 nan 8.210 nan 0.000 0.402 190 I N -0.811 119.626 120.570 -0.223 0.000 2.335 190 I HA -0.255 3.917 4.170 0.003 0.000 0.251 190 I C 2.329 178.309 176.117 -0.229 0.000 1.129 190 I CA 1.587 62.767 61.300 -0.199 0.000 1.402 190 I CB -0.490 37.362 38.000 -0.246 0.000 1.069 190 I HN 0.128 nan 8.210 nan 0.000 0.424 191 K N 1.177 121.361 120.400 -0.361 0.000 2.076 191 K HA 0.005 4.327 4.320 0.003 0.000 0.204 191 K C 2.183 178.616 176.600 -0.280 0.000 1.051 191 K CA 1.760 57.860 56.287 -0.311 0.000 0.949 191 K CB -0.830 31.410 32.500 -0.433 0.000 0.726 191 K HN 0.371 nan 8.250 nan 0.000 0.443 192 T N 1.846 116.149 114.554 -0.418 0.000 2.833 192 T HA -0.075 4.277 4.350 0.003 0.000 0.269 192 T C 1.400 175.965 174.700 -0.223 0.000 1.054 192 T CA 0.925 62.784 62.100 -0.400 0.000 1.135 192 T CB 0.006 68.480 68.868 -0.658 0.000 0.869 192 T HN -0.045 nan 8.240 nan 0.000 0.466 193 L N 0.154 121.268 121.223 -0.181 0.000 2.607 193 L HA 0.404 4.746 4.340 0.003 0.000 0.228 193 L C 1.657 178.488 176.870 -0.065 0.000 1.123 193 L CA 0.153 54.930 54.840 -0.104 0.000 0.890 193 L CB -0.859 41.148 42.059 -0.086 0.000 1.103 193 L HN 0.347 nan 8.230 nan 0.000 0.468 194 G N 0.886 109.645 108.800 -0.068 0.000 2.338 194 G HA2 -0.302 3.659 3.960 0.003 0.000 0.296 194 G HA3 -0.302 3.659 3.960 0.003 0.000 0.296 194 G C 0.304 175.204 174.900 0.001 0.000 1.040 194 G CA 0.038 45.122 45.100 -0.027 0.000 1.004 194 G HN 0.322 nan 8.290 nan 0.000 0.509 195 I N 0.092 120.667 120.570 0.009 0.000 2.337 195 I HA 0.187 4.359 4.170 0.003 0.000 0.291 195 I C 0.894 177.040 176.117 0.048 0.000 1.046 195 I CA -0.779 60.532 61.300 0.020 0.000 1.324 195 I CB 0.954 38.965 38.000 0.020 0.000 1.409 195 I HN 0.094 nan 8.210 nan 0.000 0.494 196 K N 7.672 127.976 120.400 -0.159 0.000 2.489 196 K HA 0.100 4.422 4.320 0.003 0.000 0.278 196 K C -1.157 175.308 176.600 -0.226 0.000 1.000 196 K CA 0.568 56.591 56.287 -0.440 0.000 1.012 196 K CB 0.253 32.107 32.500 -1.077 0.000 0.903 196 K HN 0.445 nan 8.250 nan 0.000 0.485 197 Y N 0.947 120.970 120.300 -0.461 0.000 2.592 197 Y HA 0.545 5.097 4.550 0.003 0.000 0.334 197 Y C -1.634 173.944 175.900 -0.536 0.000 1.136 197 Y CA -1.513 56.419 58.100 -0.280 0.000 1.042 197 Y CB 0.826 39.295 38.460 0.016 0.000 1.325 197 Y HN 0.302 nan 8.280 nan 0.000 0.457 198 F N 2.593 122.599 119.950 0.093 0.000 2.443 198 F HA 0.527 5.055 4.527 0.003 0.000 0.369 198 F C 0.532 176.410 175.800 0.129 0.000 1.090 198 F CA -0.698 57.311 58.000 0.015 0.000 1.129 198 F CB 1.343 40.331 39.000 -0.020 0.000 1.367 198 F HN 0.726 nan 8.300 nan 0.000 0.465 199 S N 2.349 118.229 115.700 0.299 0.000 2.617 199 S HA 0.147 4.619 4.470 0.003 0.000 0.259 199 S C 1.485 176.179 174.600 0.157 0.000 1.301 199 S CA -0.721 57.614 58.200 0.225 0.000 0.984 199 S CB 0.713 64.041 63.200 0.213 0.000 0.954 199 S HN 0.495 nan 8.310 nan 0.000 0.572 200 M N 1.346 121.006 119.600 0.100 0.000 2.358 200 M HA -0.067 4.415 4.480 0.003 0.000 0.264 200 M C 2.399 178.743 176.300 0.072 0.000 1.064 200 M CA 1.919 57.265 55.300 0.077 0.000 1.093 200 M CB -2.327 30.303 32.600 0.050 0.000 1.401 200 M HN 1.027 nan 8.290 nan 0.000 0.440 201 T N -2.094 112.505 114.554 0.076 0.000 2.821 201 T HA -0.112 4.240 4.350 0.003 0.000 0.267 201 T C 1.651 176.393 174.700 0.070 0.000 1.046 201 T CA 1.351 63.488 62.100 0.062 0.000 1.139 201 T CB -0.147 68.756 68.868 0.057 0.000 0.871 201 T HN 0.222 nan 8.240 nan 0.000 0.454 202 E N 0.994 121.255 120.200 0.102 0.000 2.072 202 E HA 0.038 4.390 4.350 0.003 0.000 0.190 202 E C 2.388 179.055 176.600 0.112 0.000 0.982 202 E CA 0.750 57.227 56.400 0.128 0.000 0.803 202 E CB -0.667 29.171 29.700 0.229 0.000 0.755 202 E HN 0.397 nan 8.360 nan 0.000 0.453 203 V N 1.736 121.710 119.914 0.100 0.000 2.407 203 V HA -0.252 3.870 4.120 0.003 0.000 0.248 203 V C 1.442 177.548 176.094 0.020 0.000 1.055 203 V CA 1.921 64.243 62.300 0.037 0.000 1.049 203 V CB -0.499 31.349 31.823 0.040 0.000 0.662 203 V HN 0.220 nan 8.190 nan 0.000 0.455 204 D N 0.065 120.486 120.400 0.034 0.000 2.097 204 D HA -0.176 4.466 4.640 0.003 0.000 0.195 204 D C 2.152 178.462 176.300 0.015 0.000 0.989 204 D CA 1.518 55.532 54.000 0.023 0.000 0.827 204 D CB -0.230 40.587 40.800 0.028 0.000 0.966 204 D HN 0.439 nan 8.370 nan 0.000 0.456 205 K N 0.601 121.015 120.400 0.024 0.000 2.002 205 K HA -0.091 4.231 4.320 0.003 0.000 0.209 205 K C 2.191 178.797 176.600 0.011 0.000 1.048 205 K CA 0.893 57.192 56.287 0.020 0.000 0.930 205 K CB -0.087 32.431 32.500 0.031 0.000 0.714 205 K HN 0.121 nan 8.250 nan 0.000 0.438 206 L N -0.352 120.878 121.223 0.011 0.000 2.168 206 L HA 0.168 4.510 4.340 0.003 0.000 0.203 206 L C 0.856 177.702 176.870 -0.040 0.000 1.078 206 L CA 0.445 55.279 54.840 -0.011 0.000 0.780 206 L CB -0.396 41.653 42.059 -0.017 0.000 0.939 206 L HN 0.537 nan 8.230 nan 0.000 0.451 207 G N 0.306 109.077 108.800 -0.047 0.000 3.055 207 G HA2 -0.201 3.761 3.960 0.003 0.000 0.686 207 G HA3 -0.201 3.761 3.960 0.003 0.000 0.686 207 G C 0.068 174.905 174.900 -0.106 0.000 1.087 207 G CA -0.298 44.759 45.100 -0.072 0.000 0.779 207 G HN 0.027 nan 8.290 nan 0.000 0.599 208 I N 2.461 122.964 120.570 -0.111 0.000 2.381 208 I HA -0.091 4.081 4.170 0.003 0.000 0.255 208 I C 2.525 178.593 176.117 -0.082 0.000 1.140 208 I CA 3.283 64.526 61.300 -0.095 0.000 1.404 208 I CB -0.497 37.478 38.000 -0.042 0.000 1.075 208 I HN 0.946 nan 8.210 nan 0.000 0.433 209 G N -0.205 108.474 108.800 -0.202 0.000 2.480 209 G HA2 -0.353 3.609 3.960 0.003 0.000 0.216 209 G HA3 -0.353 3.609 3.960 0.003 0.000 0.216 209 G C 1.721 176.618 174.900 -0.005 0.000 1.200 209 G CA 1.038 46.065 45.100 -0.122 0.000 0.782 209 G HN 0.336 nan 8.290 nan 0.000 0.554 210 K N 0.288 120.650 120.400 -0.063 0.000 2.211 210 K HA 0.068 4.390 4.320 0.003 0.000 0.203 210 K C 2.491 178.989 176.600 -0.170 0.000 1.050 210 K CA 0.849 57.096 56.287 -0.066 0.000 0.945 210 K CB -0.586 31.885 32.500 -0.048 0.000 0.732 210 K HN 0.185 nan 8.250 nan 0.000 0.451 211 V N 0.776 120.526 119.914 -0.274 0.000 2.255 211 V HA -0.296 3.826 4.120 0.003 0.000 0.247 211 V C 2.325 178.036 176.094 -0.638 0.000 1.051 211 V CA 1.893 63.807 62.300 -0.643 0.000 1.018 211 V CB -0.459 31.033 31.823 -0.552 0.000 0.641 211 V HN 0.341 nan 8.190 nan 0.000 0.445 212 M N -0.676 118.716 119.600 -0.347 0.000 2.213 212 M HA -0.154 4.328 4.480 0.003 0.000 0.263 212 M C 2.095 178.181 176.300 -0.358 0.000 1.062 212 M CA 1.411 56.460 55.300 -0.418 0.000 1.105 212 M CB -1.290 31.186 32.600 -0.206 0.000 1.385 212 M HN 0.494 nan 8.290 nan 0.000 0.417 213 E N 0.336 120.468 120.200 -0.113 0.000 2.031 213 E HA -0.202 4.149 4.350 0.003 0.000 0.193 213 E C 1.874 178.490 176.600 0.026 0.000 0.994 213 E CA 1.373 57.791 56.400 0.031 0.000 0.800 213 E CB 0.120 29.844 29.700 0.039 0.000 0.752 213 E HN 0.536 nan 8.360 nan 0.000 0.447 214 E N -0.618 119.555 120.200 -0.045 0.000 2.106 214 E HA -0.164 4.188 4.350 0.003 0.000 0.192 214 E C 2.236 178.930 176.600 0.156 0.000 0.984 214 E CA 1.555 58.006 56.400 0.085 0.000 0.806 214 E CB -0.100 29.707 29.700 0.178 0.000 0.750 214 E HN 0.383 nan 8.360 nan 0.000 0.458 215 T N -0.837 113.711 114.554 -0.011 0.000 2.867 215 T HA -0.129 4.223 4.350 0.003 0.000 0.268 215 T C 1.609 176.381 174.700 0.119 0.000 1.057 215 T CA 0.809 62.958 62.100 0.080 0.000 1.136 215 T CB -0.262 68.539 68.868 -0.112 0.000 0.874 215 T HN -0.023 nan 8.240 nan 0.000 0.466 216 F N 2.569 122.585 119.950 0.111 0.000 2.293 216 F HA 0.143 4.671 4.527 0.003 0.000 0.297 216 F C 3.035 178.889 175.800 0.090 0.000 1.089 216 F CA 0.576 58.625 58.000 0.083 0.000 1.377 216 F CB -0.882 38.139 39.000 0.035 0.000 1.051 216 F HN 0.386 nan 8.300 nan 0.000 0.511 217 S N -1.167 114.704 115.700 0.284 0.000 2.428 217 S HA -0.218 4.254 4.470 0.003 0.000 0.230 217 S C 1.969 176.680 174.600 0.186 0.000 1.014 217 S CA 0.715 59.030 58.200 0.192 0.000 0.957 217 S CB -1.220 62.075 63.200 0.158 0.000 0.784 217 S HN 0.457 nan 8.310 nan 0.000 0.499 218 Y N 2.180 122.546 120.300 0.110 0.000 2.153 218 Y HA 0.195 4.747 4.550 0.003 0.000 0.289 218 Y C 1.943 177.888 175.900 0.076 0.000 1.127 218 Y CA 1.287 59.436 58.100 0.081 0.000 1.131 218 Y CB -0.313 38.197 38.460 0.084 0.000 0.995 218 Y HN 0.177 nan 8.280 nan 0.000 0.505 219 L N -0.482 120.870 121.223 0.214 0.000 2.209 219 L HA -0.055 4.287 4.340 0.003 0.000 0.207 219 L C 1.409 178.313 176.870 0.055 0.000 1.094 219 L CA 0.759 55.663 54.840 0.108 0.000 0.790 219 L CB -0.124 42.081 42.059 0.244 0.000 0.932 219 L HN 0.233 nan 8.230 nan 0.000 0.447 220 L N -1.183 120.101 121.223 0.102 0.000 2.857 220 L HA 0.261 4.603 4.340 0.003 0.000 0.249 220 L C 2.141 179.024 176.870 0.022 0.000 1.172 220 L CA -0.082 54.788 54.840 0.049 0.000 0.980 220 L CB -0.005 42.083 42.059 0.048 0.000 1.299 220 L HN 0.108 nan 8.230 nan 0.000 0.535 221 G N 0.926 109.736 108.800 0.017 0.000 2.480 221 G HA2 -0.219 3.743 3.960 0.003 0.000 0.216 221 G HA3 -0.219 3.743 3.960 0.003 0.000 0.216 221 G C 1.729 176.620 174.900 -0.015 0.000 1.200 221 G CA 0.636 45.739 45.100 0.006 0.000 0.782 221 G HN 0.268 nan 8.290 nan 0.000 0.554 222 R N -0.207 120.271 120.500 -0.037 0.000 2.046 222 R HA 0.164 4.505 4.340 0.003 0.000 0.223 222 R C 0.493 176.775 176.300 -0.031 0.000 1.179 222 R CA 0.668 56.746 56.100 -0.036 0.000 0.952 222 R CB -0.144 30.126 30.300 -0.049 0.000 0.843 222 R HN 0.154 nan 8.270 nan 0.000 0.439 223 K N 1.390 121.769 120.400 -0.035 0.000 2.166 223 K HA 0.297 4.619 4.320 0.003 0.000 0.245 223 K C -0.647 175.935 176.600 -0.030 0.000 0.967 223 K CA -0.859 55.409 56.287 -0.031 0.000 0.863 223 K CB 1.527 34.007 32.500 -0.032 0.000 1.107 223 K HN -0.255 nan 8.250 nan 0.000 0.436 224 K N 2.789 123.169 120.400 -0.034 0.000 2.300 224 K HA 0.153 4.475 4.320 0.003 0.000 0.264 224 K C -0.089 176.484 176.600 -0.046 0.000 1.083 224 K CA -0.444 55.818 56.287 -0.042 0.000 0.958 224 K CB 0.541 33.010 32.500 -0.051 0.000 1.318 224 K HN 0.481 nan 8.250 nan 0.000 0.448 225 R N 1.989 122.465 120.500 -0.039 0.000 2.875 225 R HA 0.640 4.982 4.340 0.003 0.000 0.251 225 R C -2.573 173.696 176.300 -0.051 0.000 1.123 225 R CA -2.309 53.760 56.100 -0.052 0.000 1.064 225 R CB -0.402 29.875 30.300 -0.039 0.000 1.205 225 R HN 0.104 nan 8.270 nan 0.000 0.503 226 P HA 0.237 nan 4.420 nan 0.000 0.271 226 P C -0.563 176.764 177.300 0.043 0.000 1.218 226 P CA 0.002 63.074 63.100 -0.046 0.000 0.780 226 P CB 0.482 32.094 31.700 -0.147 0.000 0.901 227 I N 2.086 122.724 120.570 0.114 0.000 2.404 227 I HA 0.254 4.426 4.170 0.003 0.000 0.293 227 I C 0.166 176.436 176.117 0.255 0.000 0.992 227 I CA -0.524 60.873 61.300 0.162 0.000 1.149 227 I CB 1.159 39.239 38.000 0.135 0.000 1.315 227 I HN 0.410 nan 8.210 nan 0.000 0.446 228 H N 6.623 125.809 119.070 0.194 0.000 2.691 228 H HA 0.399 4.957 4.556 0.003 0.000 0.281 228 H C -1.118 174.314 175.328 0.172 0.000 1.121 228 H CA -0.756 55.445 56.048 0.255 0.000 1.254 228 H CB 1.011 30.940 29.762 0.279 0.000 1.390 228 H HN 0.447 nan 8.280 nan 0.000 0.491 229 L N 4.516 125.700 121.223 -0.066 0.000 2.283 229 L HA 0.325 4.667 4.340 0.003 0.000 0.287 229 L C -0.430 176.410 176.870 -0.049 0.000 1.073 229 L CA 0.252 55.095 54.840 0.005 0.000 0.822 229 L CB 0.892 42.954 42.059 0.005 0.000 1.186 229 L HN 0.515 nan 8.230 nan 0.000 0.436 230 S N 5.532 121.253 115.700 0.036 0.000 2.434 230 S HA 0.404 4.876 4.470 0.003 0.000 0.318 230 S C -0.785 173.722 174.600 -0.155 0.000 1.062 230 S CA -0.455 57.715 58.200 -0.052 0.000 1.116 230 S CB -0.247 62.804 63.200 -0.249 0.000 0.977 230 S HN 0.451 nan 8.310 nan 0.000 0.480 231 F N 4.543 124.386 119.950 -0.177 0.000 2.371 231 F HA 0.353 4.882 4.527 0.003 0.000 0.363 231 F C 0.142 175.792 175.800 -0.249 0.000 1.122 231 F CA -1.463 56.434 58.000 -0.171 0.000 1.129 231 F CB 0.799 39.730 39.000 -0.115 0.000 1.173 231 F HN 0.407 nan 8.300 nan 0.000 0.489 232 D N 5.105 125.458 120.400 -0.077 0.000 2.339 232 D HA 0.029 4.671 4.640 0.003 0.000 0.241 232 D C 0.950 177.398 176.300 0.246 0.000 1.183 232 D CA 0.083 54.030 54.000 -0.089 0.000 0.859 232 D CB 1.519 42.248 40.800 -0.119 0.000 1.067 232 D HN 0.426 nan 8.370 nan 0.000 0.484 233 V N 3.672 123.733 119.914 0.244 0.000 3.244 233 V HA -0.201 3.921 4.120 0.003 0.000 0.273 233 V C 0.996 177.237 176.094 0.245 0.000 1.180 233 V CA 1.898 64.356 62.300 0.264 0.000 1.182 233 V CB -0.607 31.279 31.823 0.104 0.000 0.796 233 V HN 0.606 nan 8.190 nan 0.000 0.543 234 D N -1.502 119.022 120.400 0.206 0.000 2.525 234 D HA 0.168 4.810 4.640 0.003 0.000 0.229 234 D C 1.496 177.888 176.300 0.154 0.000 1.202 234 D CA 0.567 54.679 54.000 0.187 0.000 0.828 234 D CB 0.261 41.188 40.800 0.212 0.000 1.008 234 D HN 0.251 nan 8.370 nan 0.000 0.493 235 G N 0.059 108.957 108.800 0.162 0.000 2.744 235 G HA2 0.198 4.160 3.960 0.003 0.000 0.211 235 G HA3 0.198 4.160 3.960 0.003 0.000 0.211 235 G C 0.672 175.661 174.900 0.148 0.000 1.146 235 G CA -0.036 45.110 45.100 0.076 0.000 0.787 235 G HN 0.259 nan 8.290 nan 0.000 0.534 236 L N -0.201 121.167 121.223 0.242 0.000 2.376 236 L HA 0.414 4.756 4.340 0.003 0.000 0.267 236 L C -0.423 176.597 176.870 0.250 0.000 1.035 236 L CA -1.033 53.980 54.840 0.288 0.000 0.800 236 L CB 1.255 43.536 42.059 0.371 0.000 1.290 236 L HN -0.066 nan 8.230 nan 0.000 0.462 237 D N 0.148 120.734 120.400 0.309 0.000 2.382 237 D HA 0.101 4.743 4.640 0.003 0.000 0.245 237 D C -1.750 174.558 176.300 0.013 0.000 1.120 237 D CA -1.149 52.925 54.000 0.123 0.000 0.890 237 D CB 1.365 42.201 40.800 0.060 0.000 1.201 237 D HN 0.170 nan 8.370 nan 0.000 0.433 238 P HA -0.177 nan 4.420 nan 0.000 0.219 238 P C 0.981 178.205 177.300 -0.127 0.000 1.144 238 P CA 0.636 63.714 63.100 -0.037 0.000 0.806 238 P CB 0.212 31.894 31.700 -0.030 0.000 0.771 239 V N -2.484 117.240 119.914 -0.317 0.000 2.970 239 V HA -0.144 3.978 4.120 0.003 0.000 0.260 239 V C 1.486 177.258 176.094 -0.537 0.000 1.100 239 V CA 1.583 63.589 62.300 -0.490 0.000 1.122 239 V CB -1.064 30.311 31.823 -0.745 0.000 0.721 239 V HN 0.055 nan 8.190 nan 0.000 0.483 240 F N -0.125 119.863 119.950 0.063 0.000 2.592 240 F HA 0.162 4.691 4.527 0.003 0.000 0.280 240 F C 1.482 177.330 175.800 0.081 0.000 1.083 240 F CA 0.648 58.700 58.000 0.085 0.000 1.365 240 F CB -0.248 38.848 39.000 0.160 0.000 1.100 240 F HN 0.142 nan 8.300 nan 0.000 0.633 241 T N -1.599 113.078 114.554 0.205 0.000 3.630 241 T HA 0.255 4.606 4.350 0.003 0.000 0.238 241 T C -2.002 172.750 174.700 0.087 0.000 1.195 241 T CA -1.483 60.705 62.100 0.146 0.000 1.433 241 T CB 0.766 69.737 68.868 0.171 0.000 0.940 241 T HN -0.130 nan 8.240 nan 0.000 0.641 242 P HA -0.041 nan 4.420 nan 0.000 0.215 242 P C 0.866 178.188 177.300 0.036 0.000 1.153 242 P CA 0.772 63.888 63.100 0.027 0.000 0.853 242 P CB -0.144 31.559 31.700 0.004 0.000 0.788 243 A N 1.043 123.886 122.820 0.038 0.000 2.993 243 A HA 0.356 4.678 4.320 0.003 0.000 0.281 243 A C 0.347 177.957 177.584 0.043 0.000 1.847 243 A CA 0.378 52.436 52.037 0.035 0.000 1.470 243 A CB -1.482 17.536 19.000 0.031 0.000 1.028 243 A HN 0.380 nan 8.150 nan 0.000 0.604 244 T N -2.816 111.765 114.554 0.046 0.000 2.853 244 T HA 0.552 4.904 4.350 0.003 0.000 0.311 244 T C 1.063 175.792 174.700 0.048 0.000 1.307 244 T CA -0.074 62.058 62.100 0.053 0.000 1.019 244 T CB 1.307 70.222 68.868 0.077 0.000 1.264 244 T HN 0.498 nan 8.240 nan 0.000 0.497 245 G N 0.424 109.250 108.800 0.044 0.000 2.408 245 G HA2 0.152 4.114 3.960 0.003 0.000 0.217 245 G HA3 0.152 4.114 3.960 0.003 0.000 0.217 245 G C 0.522 175.446 174.900 0.040 0.000 1.150 245 G CA 0.646 45.765 45.100 0.032 0.000 0.776 245 G HN 0.836 nan 8.290 nan 0.000 0.542 246 T N 2.644 117.238 114.554 0.067 0.000 3.466 246 T HA 0.370 4.722 4.350 0.003 0.000 0.297 246 T C -2.710 172.097 174.700 0.178 0.000 1.640 246 T CA -0.926 61.236 62.100 0.104 0.000 1.631 246 T CB 2.055 70.949 68.868 0.043 0.000 0.928 246 T HN 0.102 nan 8.240 nan 0.000 0.688 247 P HA 0.393 nan 4.420 nan 0.000 0.271 247 P C -0.797 176.553 177.300 0.082 0.000 1.218 247 P CA -0.266 62.891 63.100 0.096 0.000 0.780 247 P CB 1.246 32.981 31.700 0.058 0.000 0.901 248 V N 2.714 122.660 119.914 0.053 0.000 2.668 248 V HA 0.177 4.299 4.120 0.003 0.000 0.304 248 V C 0.613 176.711 176.094 0.006 0.000 1.071 248 V CA -1.027 61.284 62.300 0.019 0.000 0.894 248 V CB 1.860 33.665 31.823 -0.030 0.000 1.008 248 V HN 0.543 nan 8.190 nan 0.000 0.425 249 V N 1.446 121.360 119.914 0.000 0.000 3.096 249 V HA 0.778 4.900 4.120 0.003 0.000 0.306 249 V C 1.179 177.274 176.094 0.002 0.000 1.088 249 V CA 0.689 62.987 62.300 -0.004 0.000 1.129 249 V CB 0.671 32.489 31.823 -0.009 0.000 1.014 249 V HN 2.152 nan 8.190 nan 0.000 0.486 250 G N 1.589 110.395 108.800 0.011 0.000 2.212 250 G HA2 -0.003 3.959 3.960 0.003 0.000 0.255 250 G HA3 -0.003 3.959 3.960 0.003 0.000 0.255 250 G C 0.419 175.346 174.900 0.045 0.000 1.062 250 G CA 0.246 45.362 45.100 0.026 0.000 0.815 250 G HN 1.771 nan 8.290 nan 0.000 0.497 251 G N -1.249 107.592 108.800 0.068 0.000 2.531 251 G HA2 0.670 4.632 3.960 0.003 0.000 0.281 251 G HA3 0.670 4.632 3.960 0.003 0.000 0.281 251 G C 0.493 175.481 174.900 0.147 0.000 1.382 251 G CA -1.073 44.084 45.100 0.096 0.000 1.045 251 G HN 0.637 nan 8.290 nan 0.000 0.533 252 L N 0.748 122.066 121.223 0.158 0.000 2.439 252 L HA 0.248 4.590 4.340 0.003 0.000 0.269 252 L C 1.284 178.301 176.870 0.245 0.000 1.179 252 L CA -0.401 54.535 54.840 0.160 0.000 0.828 252 L CB 1.124 43.263 42.059 0.134 0.000 1.106 252 L HN 0.640 nan 8.230 nan 0.000 0.467 253 S N 1.414 117.213 115.700 0.164 0.000 2.632 253 S HA 0.056 4.528 4.470 0.003 0.000 0.267 253 S C 0.854 175.268 174.600 -0.310 0.000 1.276 253 S CA -0.476 57.765 58.200 0.069 0.000 0.998 253 S CB 0.613 63.847 63.200 0.056 0.000 0.953 253 S HN 0.574 nan 8.310 nan 0.000 0.547 254 Y N 1.829 121.384 120.300 -1.241 0.000 2.151 254 Y HA -0.184 4.367 4.550 0.003 0.000 0.284 254 Y C 2.490 178.180 175.900 -0.350 0.000 1.166 254 Y CA 2.023 59.616 58.100 -0.845 0.000 1.163 254 Y CB -0.275 37.580 38.460 -1.007 0.000 0.974 254 Y HN 0.714 nan 8.280 nan 0.000 0.511 255 R N 0.081 120.459 120.500 -0.204 0.000 2.073 255 R HA -0.161 4.181 4.340 0.003 0.000 0.234 255 R C 2.224 178.481 176.300 -0.072 0.000 1.134 255 R CA 1.924 57.959 56.100 -0.108 0.000 0.952 255 R CB -0.346 29.939 30.300 -0.025 0.000 0.850 255 R HN 0.469 nan 8.270 nan 0.000 0.433 256 E N -0.390 119.785 120.200 -0.041 0.000 2.150 256 E HA -0.117 4.235 4.350 0.003 0.000 0.193 256 E C 2.059 178.698 176.600 0.066 0.000 0.985 256 E CA 0.971 57.396 56.400 0.041 0.000 0.814 256 E CB -0.142 29.580 29.700 0.036 0.000 0.752 256 E HN 0.492 nan 8.360 nan 0.000 0.466 257 G N 1.446 110.248 108.800 0.003 0.000 2.459 257 G HA2 -0.257 3.705 3.960 0.003 0.000 0.217 257 G HA3 -0.257 3.705 3.960 0.003 0.000 0.217 257 G C 1.566 176.452 174.900 -0.024 0.000 1.183 257 G CA 0.549 45.693 45.100 0.074 0.000 0.776 257 G HN 0.093 nan 8.290 nan 0.000 0.552 258 L N -1.053 120.050 121.223 -0.200 0.000 2.046 258 L HA -0.077 4.265 4.340 0.003 0.000 0.208 258 L C 2.606 179.440 176.870 -0.060 0.000 1.077 258 L CA 1.185 55.908 54.840 -0.196 0.000 0.747 258 L CB -0.460 41.417 42.059 -0.303 0.000 0.896 258 L HN 0.293 nan 8.230 nan 0.000 0.432 259 Y N 0.710 120.956 120.300 -0.089 0.000 2.165 259 Y HA -0.269 4.283 4.550 0.003 0.000 0.286 259 Y C 2.351 178.249 175.900 -0.003 0.000 1.155 259 Y CA 1.407 59.485 58.100 -0.037 0.000 1.164 259 Y CB -0.193 38.244 38.460 -0.039 0.000 0.978 259 Y HN 0.027 nan 8.280 nan 0.000 0.513 260 I N -0.384 120.180 120.570 -0.010 0.000 2.163 260 I HA -0.379 3.793 4.170 0.003 0.000 0.243 260 I C 2.454 178.543 176.117 -0.046 0.000 1.085 260 I CA 2.180 63.458 61.300 -0.037 0.000 1.347 260 I CB -0.683 37.362 38.000 0.076 0.000 1.044 260 I HN 0.370 nan 8.210 nan 0.000 0.408 261 T N -2.216 112.325 114.554 -0.022 0.000 2.951 261 T HA -0.104 4.248 4.350 0.003 0.000 0.268 261 T C 1.550 176.224 174.700 -0.044 0.000 1.073 261 T CA 0.982 63.059 62.100 -0.037 0.000 1.134 261 T CB -0.383 68.428 68.868 -0.095 0.000 0.884 261 T HN 0.419 nan 8.240 nan 0.000 0.479 262 E N 0.719 120.866 120.200 -0.089 0.000 2.216 262 E HA -0.052 4.300 4.350 0.003 0.000 0.192 262 E C 2.345 178.945 176.600 0.001 0.000 0.988 262 E CA 0.602 56.977 56.400 -0.042 0.000 0.834 262 E CB 0.047 29.696 29.700 -0.084 0.000 0.772 262 E HN 0.482 nan 8.360 nan 0.000 0.479 263 E N 0.904 121.039 120.200 -0.107 0.000 2.028 263 E HA -0.084 4.267 4.350 0.003 0.000 0.190 263 E C 2.191 178.861 176.600 0.117 0.000 0.984 263 E CA 0.609 57.003 56.400 -0.010 0.000 0.800 263 E CB -0.139 29.551 29.700 -0.017 0.000 0.758 263 E HN 0.293 nan 8.360 nan 0.000 0.448 264 I N 0.862 121.560 120.570 0.213 0.000 2.335 264 I HA -0.301 3.871 4.170 0.003 0.000 0.251 264 I C 2.471 178.609 176.117 0.036 0.000 1.129 264 I CA 1.105 62.520 61.300 0.192 0.000 1.402 264 I CB -0.317 37.785 38.000 0.170 0.000 1.069 264 I HN 0.107 nan 8.210 nan 0.000 0.424 265 Y N 2.115 122.379 120.300 -0.060 0.000 2.163 265 Y HA -0.237 4.315 4.550 0.003 0.000 0.288 265 Y C 2.370 178.242 175.900 -0.048 0.000 1.136 265 Y CA 1.581 59.647 58.100 -0.056 0.000 1.147 265 Y CB -0.274 38.159 38.460 -0.045 0.000 0.987 265 Y HN -0.045 nan 8.280 nan 0.000 0.509 266 K N -0.428 119.848 120.400 -0.206 0.000 2.209 266 K HA -0.148 4.174 4.320 0.003 0.000 0.204 266 K C 2.065 178.466 176.600 -0.331 0.000 1.048 266 K CA 1.703 57.814 56.287 -0.294 0.000 0.940 266 K CB -0.402 32.035 32.500 -0.106 0.000 0.729 266 K HN 0.562 nan 8.250 nan 0.000 0.451 267 T N -2.052 112.291 114.554 -0.352 0.000 3.007 267 T HA -0.036 4.315 4.350 0.003 0.000 0.270 267 T C 1.553 176.089 174.700 -0.274 0.000 1.107 267 T CA 0.914 62.782 62.100 -0.387 0.000 1.118 267 T CB -0.430 68.126 68.868 -0.520 0.000 0.889 267 T HN 0.373 nan 8.240 nan 0.000 0.506 268 G N 1.093 109.722 108.800 -0.285 0.000 2.187 268 G HA2 -0.249 3.713 3.960 0.003 0.000 0.261 268 G HA3 -0.249 3.713 3.960 0.003 0.000 0.261 268 G C 0.537 175.370 174.900 -0.111 0.000 1.000 268 G CA 0.678 45.651 45.100 -0.211 0.000 0.718 268 G HN 0.626 nan 8.290 nan 0.000 0.519 269 L N -0.803 120.357 121.223 -0.105 0.000 2.808 269 L HA 0.424 4.766 4.340 0.003 0.000 0.246 269 L C 1.106 177.985 176.870 0.015 0.000 1.153 269 L CA -0.666 54.145 54.840 -0.047 0.000 0.956 269 L CB 0.411 42.429 42.059 -0.068 0.000 1.270 269 L HN 0.235 nan 8.230 nan 0.000 0.528 270 L N -0.242 120.993 121.223 0.020 0.000 2.534 270 L HA -0.002 4.340 4.340 0.003 0.000 0.271 270 L C 1.122 178.060 176.870 0.113 0.000 1.178 270 L CA 0.870 55.738 54.840 0.047 0.000 0.907 270 L CB 1.115 43.159 42.059 -0.025 0.000 1.164 270 L HN 0.001 nan 8.230 nan 0.000 0.482 271 S N 2.642 118.442 115.700 0.168 0.000 2.599 271 S HA 0.476 4.947 4.470 0.003 0.000 0.236 271 S C 0.457 175.098 174.600 0.068 0.000 1.077 271 S CA 0.330 58.668 58.200 0.230 0.000 0.906 271 S CB 0.117 63.600 63.200 0.471 0.000 0.804 271 S HN 0.850 nan 8.310 nan 0.000 0.497 272 G N 1.046 109.885 108.800 0.064 0.000 2.682 272 G HA2 0.632 4.594 3.960 0.003 0.000 0.300 272 G HA3 0.632 4.594 3.960 0.003 0.000 0.300 272 G C -2.042 172.664 174.900 -0.323 0.000 1.391 272 G CA -0.461 44.531 45.100 -0.180 0.000 0.990 272 G HN 0.352 nan 8.290 nan 0.000 0.501 273 L N 1.258 122.336 121.223 -0.242 0.000 2.409 273 L HA 0.650 4.992 4.340 0.003 0.000 0.262 273 L C -1.504 175.296 176.870 -0.115 0.000 0.992 273 L CA -0.954 53.758 54.840 -0.213 0.000 0.817 273 L CB 2.582 44.572 42.059 -0.115 0.000 1.350 273 L HN 0.406 nan 8.230 nan 0.000 0.411 274 D N 4.822 125.181 120.400 -0.068 0.000 2.646 274 D HA 0.464 5.106 4.640 0.003 0.000 0.245 274 D C -0.760 175.552 176.300 0.021 0.000 1.099 274 D CA -0.205 53.810 54.000 0.025 0.000 0.849 274 D CB 3.066 43.928 40.800 0.105 0.000 1.448 274 D HN 0.204 nan 8.370 nan 0.000 0.489 275 I N 3.219 123.794 120.570 0.010 0.000 2.495 275 I HA 0.243 4.415 4.170 0.003 0.000 0.277 275 I C -0.155 175.950 176.117 -0.020 0.000 1.045 275 I CA -0.403 60.887 61.300 -0.016 0.000 1.135 275 I CB 0.613 38.588 38.000 -0.041 0.000 1.241 275 I HN 0.179 nan 8.210 nan 0.000 0.469 276 M N 4.148 123.706 119.600 -0.070 0.000 2.811 276 M HA 0.499 4.981 4.480 0.003 0.000 0.303 276 M C 0.807 177.063 176.300 -0.074 0.000 1.227 276 M CA -0.455 54.787 55.300 -0.097 0.000 0.874 276 M CB 0.912 33.361 32.600 -0.251 0.000 1.681 276 M HN 0.268 nan 8.290 nan 0.000 0.500 277 E N -1.086 119.095 120.200 -0.033 0.000 3.496 277 E HA -0.119 4.233 4.350 0.003 0.000 0.300 277 E C -0.772 175.844 176.600 0.027 0.000 0.877 277 E CA 0.384 56.788 56.400 0.007 0.000 1.050 277 E CB -2.310 27.394 29.700 0.006 0.000 1.532 277 E HN 0.513 nan 8.360 nan 0.000 0.447 278 V N 2.210 122.138 119.914 0.024 0.000 2.387 278 V HA 0.137 4.259 4.120 0.003 0.000 0.260 278 V C 0.713 176.825 176.094 0.030 0.000 1.054 278 V CA -0.209 62.108 62.300 0.028 0.000 0.967 278 V CB 0.822 32.657 31.823 0.021 0.000 1.036 278 V HN 0.119 nan 8.190 nan 0.000 0.481 279 N N 7.494 126.212 118.700 0.031 0.000 2.511 279 N HA 0.368 5.110 4.740 0.003 0.000 0.249 279 N C -2.058 173.466 175.510 0.024 0.000 0.971 279 N CA -2.067 50.999 53.050 0.026 0.000 0.938 279 N CB 2.513 41.015 38.487 0.024 0.000 1.131 279 N HN 0.186 nan 8.380 nan 0.000 0.505 280 P HA -0.017 nan 4.420 nan 0.000 0.226 280 P C 0.941 178.251 177.300 0.015 0.000 1.153 280 P CA 1.062 64.174 63.100 0.019 0.000 0.777 280 P CB 0.203 31.914 31.700 0.018 0.000 0.794 281 T N -3.923 110.639 114.554 0.014 0.000 3.169 281 T HA 0.125 4.477 4.350 0.003 0.000 0.250 281 T C 1.061 175.767 174.700 0.010 0.000 1.111 281 T CA 0.372 62.478 62.100 0.011 0.000 1.010 281 T CB -0.913 67.959 68.868 0.008 0.000 0.984 281 T HN 0.050 nan 8.240 nan 0.000 0.537 282 L N 0.328 121.559 121.223 0.014 0.000 2.766 282 L HA 0.439 4.781 4.340 0.003 0.000 0.242 282 L C 1.379 178.257 176.870 0.013 0.000 1.136 282 L CA -0.582 54.267 54.840 0.014 0.000 0.933 282 L CB 0.194 42.264 42.059 0.018 0.000 1.241 282 L HN 0.345 nan 8.230 nan 0.000 0.522 283 G N 0.236 109.044 108.800 0.013 0.000 2.351 283 G HA2 0.120 4.082 3.960 0.003 0.000 0.287 283 G HA3 0.120 4.082 3.960 0.003 0.000 0.287 283 G C 0.643 175.547 174.900 0.007 0.000 1.159 283 G CA -0.304 44.803 45.100 0.011 0.000 0.929 283 G HN 0.139 nan 8.290 nan 0.000 0.435 284 K N 0.443 120.846 120.400 0.004 0.000 2.362 284 K HA -0.079 4.243 4.320 0.003 0.000 0.202 284 K C 1.295 177.896 176.600 0.001 0.000 1.045 284 K CA 1.485 57.773 56.287 0.001 0.000 0.936 284 K CB -0.034 32.465 32.500 -0.002 0.000 0.747 284 K HN 0.692 nan 8.250 nan 0.000 0.467 285 T N -5.226 109.329 114.554 0.001 0.000 2.889 285 T HA 0.235 4.587 4.350 0.003 0.000 0.315 285 T C -2.706 171.996 174.700 0.003 0.000 1.291 285 T CA -1.824 60.277 62.100 0.001 0.000 1.028 285 T CB 2.050 70.918 68.868 -0.002 0.000 1.235 285 T HN -0.350 nan 8.240 nan 0.000 0.491 286 P HA -0.100 nan 4.420 nan 0.000 0.218 286 P C 1.333 178.637 177.300 0.006 0.000 1.146 286 P CA 1.326 64.429 63.100 0.005 0.000 0.813 286 P CB 0.167 31.870 31.700 0.004 0.000 0.778 287 E N 0.621 120.823 120.200 0.003 0.000 2.107 287 E HA -0.198 4.154 4.350 0.003 0.000 0.191 287 E C 1.698 178.302 176.600 0.006 0.000 0.982 287 E CA 1.466 57.868 56.400 0.003 0.000 0.809 287 E CB -0.983 28.716 29.700 -0.001 0.000 0.756 287 E HN 0.246 nan 8.360 nan 0.000 0.459 288 E N 0.284 120.488 120.200 0.006 0.000 2.077 288 E HA -0.127 4.224 4.350 0.003 0.000 0.193 288 E C 2.244 178.855 176.600 0.019 0.000 0.989 288 E CA 1.371 57.776 56.400 0.010 0.000 0.800 288 E CB -0.039 29.664 29.700 0.005 0.000 0.746 288 E HN 0.186 nan 8.360 nan 0.000 0.452 289 V N 1.346 121.270 119.914 0.017 0.000 2.307 289 V HA -0.226 3.896 4.120 0.003 0.000 0.245 289 V C 2.341 178.448 176.094 0.022 0.000 1.045 289 V CA 2.085 64.397 62.300 0.020 0.000 1.024 289 V CB -0.612 31.220 31.823 0.016 0.000 0.651 289 V HN 0.325 nan 8.190 nan 0.000 0.449 290 T N -0.381 114.184 114.554 0.018 0.000 2.652 290 T HA -0.269 4.083 4.350 0.003 0.000 0.267 290 T C 2.046 176.761 174.700 0.025 0.000 1.039 290 T CA 1.869 63.980 62.100 0.018 0.000 1.153 290 T CB -0.321 68.554 68.868 0.012 0.000 0.863 290 T HN 0.339 nan 8.240 nan 0.000 0.428 291 R N 0.362 120.879 120.500 0.027 0.000 2.096 291 R HA -0.162 4.180 4.340 0.003 0.000 0.240 291 R C 2.471 178.812 176.300 0.069 0.000 1.139 291 R CA 1.998 58.123 56.100 0.042 0.000 0.952 291 R CB -0.640 29.684 30.300 0.040 0.000 0.854 291 R HN 0.375 nan 8.270 nan 0.000 0.436 292 T N 0.414 115.005 114.554 0.062 0.000 2.643 292 T HA -0.115 4.237 4.350 0.003 0.000 0.264 292 T C 1.923 176.655 174.700 0.053 0.000 1.045 292 T CA 1.583 63.725 62.100 0.069 0.000 1.155 292 T CB -0.351 68.549 68.868 0.054 0.000 0.863 292 T HN 0.040 nan 8.240 nan 0.000 0.420 293 V N 2.882 122.818 119.914 0.037 0.000 2.278 293 V HA -0.270 3.852 4.120 0.003 0.000 0.251 293 V C 2.469 178.579 176.094 0.027 0.000 1.062 293 V CA 1.852 64.167 62.300 0.025 0.000 1.038 293 V CB -0.816 31.020 31.823 0.020 0.000 0.646 293 V HN 0.446 nan 8.190 nan 0.000 0.447 294 N N 0.276 118.999 118.700 0.038 0.000 2.043 294 N HA -0.180 4.562 4.740 0.003 0.000 0.193 294 N C 2.114 177.670 175.510 0.078 0.000 1.037 294 N CA 2.283 55.362 53.050 0.047 0.000 0.851 294 N CB -0.943 37.570 38.487 0.043 0.000 1.027 294 N HN 0.654 nan 8.380 nan 0.000 0.422 295 T N -0.554 114.076 114.554 0.127 0.000 2.915 295 T HA 0.065 4.417 4.350 0.003 0.000 0.269 295 T C 1.849 176.547 174.700 -0.003 0.000 1.071 295 T CA 1.274 63.491 62.100 0.195 0.000 1.132 295 T CB -0.235 68.846 68.868 0.356 0.000 0.878 295 T HN 0.204 nan 8.240 nan 0.000 0.479 296 A N 0.495 123.299 122.820 -0.027 0.000 2.015 296 A HA 0.140 4.462 4.320 0.003 0.000 0.219 296 A C 2.551 180.071 177.584 -0.107 0.000 1.163 296 A CA 1.482 53.451 52.037 -0.113 0.000 0.646 296 A CB -0.766 18.195 19.000 -0.064 0.000 0.806 296 A HN 0.466 nan 8.150 nan 0.000 0.448 297 V N -0.394 119.493 119.914 -0.045 0.000 2.346 297 V HA -0.155 3.967 4.120 0.003 0.000 0.244 297 V C 3.040 179.107 176.094 -0.046 0.000 1.037 297 V CA 1.641 63.922 62.300 -0.032 0.000 1.029 297 V CB -1.088 30.734 31.823 -0.002 0.000 0.663 297 V HN 0.581 nan 8.190 nan 0.000 0.454 298 A N -0.049 122.750 122.820 -0.035 0.000 1.940 298 A HA -0.203 4.119 4.320 0.003 0.000 0.219 298 A C 2.211 179.709 177.584 -0.144 0.000 1.176 298 A CA 1.913 53.919 52.037 -0.052 0.000 0.631 298 A CB -0.597 18.410 19.000 0.011 0.000 0.814 298 A HN 0.508 nan 8.150 nan 0.000 0.446 299 L N -0.915 120.173 121.223 -0.226 0.000 2.046 299 L HA -0.179 4.163 4.340 0.003 0.000 0.208 299 L C 2.832 179.553 176.870 -0.249 0.000 1.077 299 L CA 1.823 56.466 54.840 -0.329 0.000 0.747 299 L CB -0.925 40.786 42.059 -0.580 0.000 0.896 299 L HN 0.367 nan 8.230 nan 0.000 0.432 300 T N 0.180 114.630 114.554 -0.174 0.000 2.701 300 T HA -0.136 4.216 4.350 0.003 0.000 0.263 300 T C 1.988 176.684 174.700 -0.006 0.000 1.040 300 T CA 1.145 63.196 62.100 -0.082 0.000 1.147 300 T CB -0.303 68.569 68.868 0.006 0.000 0.865 300 T HN 0.162 nan 8.240 nan 0.000 0.426 301 L N 0.998 122.224 121.223 0.005 0.000 2.043 301 L HA -0.173 4.169 4.340 0.003 0.000 0.212 301 L C 2.899 179.747 176.870 -0.036 0.000 1.075 301 L CA 1.324 56.184 54.840 0.034 0.000 0.752 301 L CB -0.726 41.336 42.059 0.005 0.000 0.891 301 L HN 0.307 nan 8.230 nan 0.000 0.432 302 S N -0.256 115.377 115.700 -0.111 0.000 2.351 302 S HA -0.255 4.217 4.470 0.003 0.000 0.220 302 S C 2.199 176.675 174.600 -0.207 0.000 1.035 302 S CA 1.435 59.538 58.200 -0.162 0.000 1.031 302 S CB -0.239 62.863 63.200 -0.164 0.000 0.928 302 S HN 0.443 nan 8.310 nan 0.000 0.433 303 A N 0.593 123.263 122.820 -0.250 0.000 1.940 303 A HA -0.103 4.219 4.320 0.003 0.000 0.221 303 A C 1.498 178.844 177.584 -0.396 0.000 1.190 303 A CA 1.832 53.649 52.037 -0.368 0.000 0.647 303 A CB -1.067 17.561 19.000 -0.619 0.000 0.821 303 A HN 0.636 nan 8.150 nan 0.000 0.457 304 F N -0.517 119.383 119.950 -0.084 0.000 2.757 304 F HA 0.421 4.950 4.527 0.003 0.000 0.292 304 F C 1.732 177.491 175.800 -0.069 0.000 1.204 304 F CA 0.450 58.423 58.000 -0.046 0.000 1.417 304 F CB -0.141 38.686 39.000 -0.288 0.000 1.001 304 F HN 0.406 nan 8.300 nan 0.000 0.508 305 G N -0.897 107.446 108.800 -0.762 0.000 2.307 305 G HA2 -0.249 3.712 3.960 0.003 0.000 0.210 305 G HA3 -0.249 3.712 3.960 0.003 0.000 0.210 305 G C 0.604 175.128 174.900 -0.626 0.000 1.005 305 G CA -0.201 44.072 45.100 -1.378 0.000 0.634 305 G HN 0.207 nan 8.290 nan 0.000 0.496 306 T N 2.734 117.108 114.554 -0.300 0.000 2.871 306 T HA 0.411 4.763 4.350 0.003 0.000 0.296 306 T C 0.259 174.862 174.700 -0.161 0.000 0.998 306 T CA 0.805 62.808 62.100 -0.162 0.000 1.162 306 T CB 0.334 69.152 68.868 -0.085 0.000 0.947 306 T HN 0.371 nan 8.240 nan 0.000 0.536 307 K N 3.283 123.621 120.400 -0.103 0.000 2.207 307 K HA 0.373 4.695 4.320 0.003 0.000 0.255 307 K C 1.124 177.711 176.600 -0.021 0.000 0.941 307 K CA -0.919 55.333 56.287 -0.058 0.000 0.825 307 K CB 1.660 34.140 32.500 -0.033 0.000 1.119 307 K HN 0.422 nan 8.250 nan 0.000 0.430 308 R N 1.282 121.781 120.500 -0.003 0.000 2.189 308 R HA -0.142 4.200 4.340 0.003 0.000 0.218 308 R C 1.489 177.801 176.300 0.020 0.000 1.074 308 R CA 1.421 57.530 56.100 0.015 0.000 0.991 308 R CB 0.099 30.417 30.300 0.030 0.000 0.883 308 R HN 0.711 nan 8.270 nan 0.000 0.457 309 E N 0.130 120.343 120.200 0.022 0.000 2.427 309 E HA 0.075 4.427 4.350 0.003 0.000 0.196 309 E C 0.510 177.120 176.600 0.017 0.000 1.028 309 E CA 0.467 56.881 56.400 0.023 0.000 0.864 309 E CB 0.301 30.020 29.700 0.031 0.000 0.813 309 E HN 0.208 nan 8.360 nan 0.000 0.514 310 G N 0.156 108.963 108.800 0.012 0.000 2.459 310 G HA2 -0.067 3.895 3.960 0.003 0.000 0.685 310 G HA3 -0.067 3.895 3.960 0.003 0.000 0.685 310 G C -1.663 173.244 174.900 0.012 0.000 1.303 310 G CA -0.529 44.577 45.100 0.010 0.000 0.907 310 G HN 0.144 nan 8.290 nan 0.000 0.632 311 N N 0.469 119.177 118.700 0.013 0.000 2.277 311 N HA 0.623 5.365 4.740 0.003 0.000 0.286 311 N C -1.026 174.510 175.510 0.044 0.000 1.140 311 N CA -0.571 52.477 53.050 -0.004 0.000 0.799 311 N CB 2.166 40.637 38.487 -0.027 0.000 1.596 311 N HN 0.979 nan 8.380 nan 0.000 0.473 312 H N -1.160 117.892 119.070 -0.030 0.000 3.012 312 H HA 0.389 4.947 4.556 0.003 0.000 0.367 312 H C -1.201 174.181 175.328 0.091 0.000 1.211 312 H CA -0.663 55.376 56.048 -0.015 0.000 1.139 312 H CB 1.886 31.525 29.762 -0.204 0.000 1.838 312 H HN 0.256 nan 8.280 nan 0.000 0.550 313 K N 2.344 122.922 120.400 0.297 0.000 2.326 313 K HA 0.244 4.566 4.320 0.003 0.000 0.275 313 K C -2.385 174.349 176.600 0.223 0.000 1.018 313 K CA -1.353 55.044 56.287 0.183 0.000 0.962 313 K CB 0.537 33.141 32.500 0.174 0.000 0.953 313 K HN 0.392 nan 8.250 nan 0.000 0.475 314 P HA 0.052 nan 4.420 nan 0.000 0.274 314 P C -0.893 176.462 177.300 0.092 0.000 1.231 314 P CA 0.073 63.225 63.100 0.087 0.000 0.790 314 P CB 0.654 32.364 31.700 0.017 0.000 0.951 315 E N -2.101 118.156 120.200 0.095 0.000 3.673 315 E HA -0.169 4.183 4.350 0.003 0.000 0.309 315 E C -0.557 176.061 176.600 0.030 0.000 0.819 315 E CA 0.940 57.372 56.400 0.054 0.000 1.111 315 E CB -1.920 27.793 29.700 0.023 0.000 1.561 315 E HN 0.439 nan 8.360 nan 0.000 0.450 316 T N 1.200 115.788 114.554 0.057 0.000 2.753 316 T HA 0.239 4.591 4.350 0.003 0.000 0.297 316 T C -0.536 174.116 174.700 -0.081 0.000 0.981 316 T CA -0.523 61.512 62.100 -0.107 0.000 0.956 316 T CB 0.995 69.680 68.868 -0.305 0.000 0.936 316 T HN 0.088 nan 8.240 nan 0.000 0.463 317 D N 2.298 122.643 120.400 -0.093 0.000 2.422 317 D HA 0.153 4.795 4.640 0.003 0.000 0.227 317 D C 0.320 176.585 176.300 -0.058 0.000 1.190 317 D CA -0.411 53.587 54.000 -0.004 0.000 0.905 317 D CB 0.248 41.046 40.800 -0.004 0.000 1.034 317 D HN 0.468 nan 8.370 nan 0.000 0.507 318 Y N 2.282 122.564 120.300 -0.030 0.000 2.574 318 Y HA 0.060 4.612 4.550 0.003 0.000 0.294 318 Y C 0.838 176.723 175.900 -0.026 0.000 1.142 318 Y CA 0.361 58.444 58.100 -0.029 0.000 1.314 318 Y CB -0.178 38.253 38.460 -0.048 0.000 0.991 318 Y HN 0.335 nan 8.280 nan 0.000 0.555 319 L N 0.000 121.283 121.223 0.099 0.000 2.949 319 L HA 0.000 4.342 4.340 0.003 0.000 0.249 319 L CA 0.000 54.871 54.840 0.052 0.000 0.813 319 L CB 0.000 42.082 42.059 0.039 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502