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 1d3v_1_A DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHK 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 0.000 176.700 176.600 0.166 0.000 0.988 6 K CA 0.000 56.349 56.287 0.103 0.000 0.838 6 K CB 0.000 32.587 32.500 0.145 0.000 1.064 7 P HA 0.412 nan 4.420 nan 0.000 0.276 7 P C -0.489 176.844 177.300 0.056 0.000 1.261 7 P CA -0.495 62.662 63.100 0.094 0.000 0.800 7 P CB 1.042 32.767 31.700 0.042 0.000 1.066 8 I N -0.001 120.545 120.570 -0.039 0.000 2.562 8 I HA 0.371 4.576 4.170 0.057 0.000 0.301 8 I C 0.329 176.383 176.117 -0.106 0.000 1.003 8 I CA -0.635 60.569 61.300 -0.159 0.000 1.127 8 I CB 1.807 39.529 38.000 -0.462 0.000 1.304 8 I HN 0.369 nan 8.210 nan 0.000 0.446 9 E N 5.937 126.088 120.200 -0.081 0.000 2.255 9 E HA 0.373 4.757 4.350 0.057 0.000 0.256 9 E C -1.235 175.344 176.600 -0.035 0.000 0.887 9 E CA -0.623 55.754 56.400 -0.038 0.000 0.782 9 E CB 0.922 30.618 29.700 -0.007 0.000 1.214 9 E HN 0.315 nan 8.360 nan 0.000 0.417 10 I N 5.508 126.063 120.570 -0.026 0.000 2.496 10 I HA 0.255 4.459 4.170 0.057 0.000 0.285 10 I C 0.199 176.336 176.117 0.033 0.000 1.080 10 I CA -0.304 60.991 61.300 -0.008 0.000 1.404 10 I CB 0.270 38.263 38.000 -0.013 0.000 1.403 10 I HN 0.633 nan 8.210 nan 0.000 0.539 11 I N 4.849 125.433 120.570 0.024 0.000 2.468 11 I HA 0.371 4.575 4.170 0.057 0.000 0.285 11 I C 0.525 176.677 176.117 0.059 0.000 1.039 11 I CA -0.494 60.822 61.300 0.027 0.000 1.074 11 I CB 2.030 39.992 38.000 -0.065 0.000 1.228 11 I HN 0.643 nan 8.210 nan 0.000 0.436 12 G N 4.247 113.099 108.800 0.085 0.000 2.390 12 G HA2 0.588 4.583 3.960 0.057 0.000 0.270 12 G HA3 0.588 4.583 3.960 0.057 0.000 0.270 12 G C -0.225 174.760 174.900 0.141 0.000 1.211 12 G CA -0.315 44.842 45.100 0.095 0.000 0.842 12 G HN 0.746 nan 8.290 nan 0.000 0.519 13 A N 4.133 127.082 122.820 0.215 0.000 3.159 13 A HA 0.596 4.951 4.320 0.057 0.000 0.330 13 A C -2.215 175.636 177.584 0.444 0.000 1.032 13 A CA -1.168 51.121 52.037 0.420 0.000 0.841 13 A CB 1.112 20.316 19.000 0.340 0.000 1.093 13 A HN 0.479 nan 8.150 nan 0.000 0.478 14 P HA 0.172 nan 4.420 nan 0.000 0.252 14 P C -0.930 176.640 177.300 0.450 0.000 1.694 14 P CA 0.446 63.747 63.100 0.336 0.000 1.163 14 P CB -0.562 31.272 31.700 0.223 0.000 1.934 15 F N 2.299 122.337 119.950 0.146 0.000 2.551 15 F HA 0.438 4.999 4.527 0.057 0.000 0.316 15 F C 0.642 176.438 175.800 -0.007 0.000 1.089 15 F CA -0.471 57.525 58.000 -0.008 0.000 0.915 15 F CB 2.313 41.126 39.000 -0.311 0.000 1.186 15 F HN 0.090 nan 8.300 nan 0.000 0.456 16 S N 2.580 117.877 115.700 -0.672 0.000 2.911 16 S HA 0.184 4.688 4.470 0.057 0.000 0.261 16 S C 0.635 174.870 174.600 -0.608 0.000 1.021 16 S CA -0.489 57.440 58.200 -0.452 0.000 1.222 16 S CB -0.008 63.057 63.200 -0.224 0.000 1.171 16 S HN 0.569 nan 8.310 nan 0.000 0.669 17 K N 1.659 121.343 120.400 -1.194 0.000 2.504 17 K HA 0.169 4.524 4.320 0.057 0.000 0.195 17 K C 1.645 178.099 176.600 -0.244 0.000 1.036 17 K CA 0.879 56.775 56.287 -0.651 0.000 0.984 17 K CB -0.528 31.612 32.500 -0.600 0.000 0.788 17 K HN 0.567 nan 8.250 nan 0.000 0.488 18 G N 1.246 109.961 108.800 -0.142 0.000 2.813 18 G HA2 -0.091 3.904 3.960 0.057 0.000 0.209 18 G HA3 -0.091 3.904 3.960 0.057 0.000 0.209 18 G C 0.391 175.187 174.900 -0.174 0.000 1.150 18 G CA 0.222 45.349 45.100 0.046 0.000 0.785 18 G HN 0.382 nan 8.290 nan 0.000 0.535 19 Q N -1.836 117.793 119.800 -0.285 0.000 2.648 19 Q HA 0.458 4.833 4.340 0.057 0.000 0.300 19 Q C -2.577 173.286 176.000 -0.227 0.000 0.954 19 Q CA -1.406 54.148 55.803 -0.414 0.000 0.757 19 Q CB 1.277 29.566 28.738 -0.749 0.000 1.482 19 Q HN -0.095 nan 8.270 nan 0.000 0.437 20 P HA 0.016 nan 4.420 nan 0.000 0.227 20 P C -0.550 176.700 177.300 -0.083 0.000 1.161 20 P CA 0.580 63.618 63.100 -0.104 0.000 0.788 20 P CB 0.412 32.071 31.700 -0.068 0.000 0.822 21 R N 0.384 120.837 120.500 -0.079 0.000 2.210 21 R HA 0.384 4.758 4.340 0.057 0.000 0.338 21 R C 1.652 177.918 176.300 -0.058 0.000 1.062 21 R CA -0.047 56.023 56.100 -0.050 0.000 0.902 21 R CB 0.338 30.623 30.300 -0.024 0.000 1.050 21 R HN 0.006 nan 8.270 nan 0.000 0.461 22 G N 2.198 110.967 108.800 -0.052 0.000 2.559 22 G HA2 -0.191 3.804 3.960 0.057 0.000 0.216 22 G HA3 -0.191 3.804 3.960 0.057 0.000 0.216 22 G C 1.295 176.178 174.900 -0.029 0.000 1.126 22 G CA 0.529 45.597 45.100 -0.054 0.000 0.778 22 G HN 0.743 nan 8.290 nan 0.000 0.543 23 G N 0.851 109.643 108.800 -0.013 0.000 2.471 23 G HA2 -0.105 3.889 3.960 0.057 0.000 0.219 23 G HA3 -0.105 3.889 3.960 0.057 0.000 0.219 23 G C 1.830 176.740 174.900 0.016 0.000 1.125 23 G CA 1.350 46.453 45.100 0.004 0.000 0.775 23 G HN 0.669 nan 8.290 nan 0.000 0.548 24 V N -1.312 118.610 119.914 0.014 0.000 2.867 24 V HA -0.111 4.044 4.120 0.057 0.000 0.260 24 V C 2.100 178.225 176.094 0.051 0.000 1.099 24 V CA 1.969 64.290 62.300 0.036 0.000 1.122 24 V CB -0.586 31.264 31.823 0.044 0.000 0.708 24 V HN 0.485 nan 8.190 nan 0.000 0.490 25 E N 1.100 121.323 120.200 0.038 0.000 2.209 25 E HA -0.199 4.185 4.350 0.057 0.000 0.196 25 E C 1.860 178.504 176.600 0.074 0.000 0.993 25 E CA 1.410 57.851 56.400 0.069 0.000 0.819 25 E CB -0.230 29.499 29.700 0.049 0.000 0.745 25 E HN 0.693 nan 8.360 nan 0.000 0.477 26 K N 0.305 120.736 120.400 0.051 0.000 2.444 26 K HA 0.056 4.410 4.320 0.057 0.000 0.193 26 K C 1.915 178.543 176.600 0.046 0.000 1.024 26 K CA 0.301 56.615 56.287 0.045 0.000 1.077 26 K CB 0.330 32.848 32.500 0.031 0.000 0.833 26 K HN 0.099 nan 8.250 nan 0.000 0.517 27 G N 3.029 111.862 108.800 0.055 0.000 2.514 27 G HA2 -0.215 3.779 3.960 0.057 0.000 0.217 27 G HA3 -0.215 3.779 3.960 0.057 0.000 0.217 27 G C -1.012 173.917 174.900 0.048 0.000 1.198 27 G CA 0.723 45.854 45.100 0.052 0.000 0.780 27 G HN 0.198 nan 8.290 nan 0.000 0.565 28 P HA -0.109 nan 4.420 nan 0.000 0.215 28 P C 2.264 179.586 177.300 0.037 0.000 1.157 28 P CA 2.246 65.378 63.100 0.053 0.000 0.874 28 P CB -0.205 31.539 31.700 0.073 0.000 0.790 29 A N -0.263 122.580 122.820 0.037 0.000 1.902 29 A HA -0.144 4.211 4.320 0.057 0.000 0.217 29 A C 2.323 179.920 177.584 0.020 0.000 1.181 29 A CA 2.230 54.283 52.037 0.026 0.000 0.623 29 A CB -1.632 17.384 19.000 0.025 0.000 0.818 29 A HN 0.200 nan 8.150 nan 0.000 0.443 30 A N -0.333 122.500 122.820 0.023 0.000 1.898 30 A HA -0.003 4.352 4.320 0.057 0.000 0.216 30 A C 2.173 179.766 177.584 0.016 0.000 1.181 30 A CA 1.436 53.484 52.037 0.019 0.000 0.620 30 A CB -0.581 18.433 19.000 0.022 0.000 0.819 30 A HN 0.471 nan 8.150 nan 0.000 0.442 31 L N -1.072 120.162 121.223 0.017 0.000 2.017 31 L HA -0.190 4.185 4.340 0.057 0.000 0.208 31 L C 2.904 179.779 176.870 0.008 0.000 1.073 31 L CA 1.468 56.315 54.840 0.012 0.000 0.745 31 L CB -0.500 41.567 42.059 0.013 0.000 0.894 31 L HN 0.348 nan 8.230 nan 0.000 0.432 32 R N 0.188 120.693 120.500 0.009 0.000 2.075 32 R HA -0.187 4.187 4.340 0.057 0.000 0.232 32 R C 2.315 178.617 176.300 0.003 0.000 1.126 32 R CA 1.306 57.408 56.100 0.004 0.000 0.963 32 R CB -0.285 30.019 30.300 0.006 0.000 0.858 32 R HN 0.267 nan 8.270 nan 0.000 0.435 33 K N 0.832 121.236 120.400 0.006 0.000 2.209 33 K HA -0.076 4.279 4.320 0.057 0.000 0.204 33 K C 1.586 178.189 176.600 0.004 0.000 1.048 33 K CA 1.284 57.573 56.287 0.005 0.000 0.940 33 K CB 0.016 32.521 32.500 0.007 0.000 0.729 33 K HN 0.137 nan 8.250 nan 0.000 0.451 34 A N 0.200 123.023 122.820 0.005 0.000 2.235 34 A HA 0.193 4.547 4.320 0.057 0.000 0.208 34 A C 1.167 178.753 177.584 0.003 0.000 1.172 34 A CA 0.702 52.743 52.037 0.006 0.000 0.786 34 A CB -0.451 18.554 19.000 0.008 0.000 0.804 34 A HN 0.537 nan 8.150 nan 0.000 0.479 35 G N -1.346 107.455 108.800 0.000 0.000 2.132 35 G HA2 -0.239 3.755 3.960 0.057 0.000 0.228 35 G HA3 -0.239 3.755 3.960 0.057 0.000 0.228 35 G C 0.699 175.596 174.900 -0.006 0.000 1.000 35 G CA 0.494 45.593 45.100 -0.003 0.000 0.693 35 G HN 0.823 nan 8.290 nan 0.000 0.515 36 L N 0.508 121.727 121.223 -0.007 0.000 1.997 36 L HA -0.085 4.289 4.340 0.057 0.000 0.216 36 L C 2.828 179.685 176.870 -0.023 0.000 1.074 36 L CA 3.079 57.912 54.840 -0.012 0.000 0.763 36 L CB -0.761 41.293 42.059 -0.009 0.000 0.890 36 L HN 0.352 nan 8.230 nan 0.000 0.434 37 V N -0.588 119.311 119.914 -0.024 0.000 2.358 37 V HA -0.238 3.916 4.120 0.057 0.000 0.246 37 V C 2.541 178.615 176.094 -0.033 0.000 1.047 37 V CA 1.740 64.018 62.300 -0.036 0.000 1.035 37 V CB -0.725 31.081 31.823 -0.030 0.000 0.658 37 V HN 0.413 nan 8.190 nan 0.000 0.452 38 E N 0.470 120.657 120.200 -0.022 0.000 2.085 38 E HA -0.205 4.180 4.350 0.057 0.000 0.194 38 E C 2.201 178.791 176.600 -0.017 0.000 0.994 38 E CA 1.288 57.678 56.400 -0.018 0.000 0.801 38 E CB -0.308 29.385 29.700 -0.011 0.000 0.743 38 E HN 0.564 nan 8.360 nan 0.000 0.453 39 K N -0.002 120.388 120.400 -0.016 0.000 2.097 39 K HA -0.009 4.345 4.320 0.057 0.000 0.205 39 K C 2.049 178.638 176.600 -0.019 0.000 1.050 39 K CA 0.729 57.009 56.287 -0.013 0.000 0.938 39 K CB -0.098 32.398 32.500 -0.008 0.000 0.718 39 K HN 0.103 nan 8.250 nan 0.000 0.442 40 L N 1.056 122.256 121.223 -0.038 0.000 2.201 40 L HA -0.147 4.228 4.340 0.057 0.000 0.212 40 L C 1.812 178.651 176.870 -0.052 0.000 1.105 40 L CA 1.146 55.944 54.840 -0.070 0.000 0.775 40 L CB -0.153 41.820 42.059 -0.143 0.000 0.913 40 L HN 0.099 nan 8.230 nan 0.000 0.440 41 K N -0.058 120.320 120.400 -0.036 0.000 2.525 41 K HA -0.069 4.285 4.320 0.057 0.000 0.192 41 K C 1.211 177.808 176.600 -0.006 0.000 1.029 41 K CA 0.504 56.778 56.287 -0.021 0.000 1.029 41 K CB 0.119 32.606 32.500 -0.021 0.000 0.814 41 K HN 0.394 nan 8.250 nan 0.000 0.503 42 E N 0.604 120.803 120.200 -0.003 0.000 2.479 42 E HA -0.032 4.352 4.350 0.057 0.000 0.193 42 E C 0.658 177.266 176.600 0.013 0.000 1.049 42 E CA 0.224 56.626 56.400 0.003 0.000 0.870 42 E CB 0.455 30.156 29.700 0.001 0.000 0.944 42 E HN 0.299 nan 8.360 nan 0.000 0.492 43 T N -1.113 113.461 114.554 0.032 0.000 2.867 43 T HA 0.070 4.454 4.350 0.057 0.000 0.286 43 T C 1.204 175.949 174.700 0.075 0.000 1.022 43 T CA -0.562 61.584 62.100 0.076 0.000 0.933 43 T CB 1.038 70.004 68.868 0.163 0.000 1.280 43 T HN 0.120 nan 8.240 nan 0.000 0.566 44 E N -0.998 119.255 120.200 0.088 0.000 2.481 44 E HA 0.020 4.404 4.350 0.057 0.000 0.195 44 E C -0.565 175.967 176.600 -0.113 0.000 1.047 44 E CA 0.024 56.394 56.400 -0.050 0.000 0.867 44 E CB -0.281 29.336 29.700 -0.138 0.000 0.858 44 E HN 0.654 nan 8.360 nan 0.000 0.513 45 Y N 1.327 121.614 120.300 -0.021 0.000 2.354 45 Y HA 0.284 4.868 4.550 0.057 0.000 0.322 45 Y C 0.558 176.414 175.900 -0.073 0.000 1.253 45 Y CA -1.188 56.882 58.100 -0.049 0.000 1.272 45 Y CB 0.627 39.021 38.460 -0.110 0.000 1.255 45 Y HN -0.108 nan 8.280 nan 0.000 0.500 46 N N 0.851 119.609 118.700 0.096 0.000 2.455 46 N HA 0.344 5.118 4.740 0.057 0.000 0.280 46 N C -1.170 174.340 175.510 0.000 0.000 1.055 46 N CA -0.238 52.829 53.050 0.028 0.000 0.961 46 N CB 1.715 40.212 38.487 0.015 0.000 1.121 46 N HN 0.258 nan 8.380 nan 0.000 0.476 47 V N 2.615 122.510 119.914 -0.031 0.000 2.532 47 V HA 0.501 4.655 4.120 0.057 0.000 0.295 47 V C 0.462 176.529 176.094 -0.045 0.000 1.041 47 V CA -0.658 61.600 62.300 -0.069 0.000 0.926 47 V CB 1.795 33.564 31.823 -0.089 0.000 0.992 47 V HN 0.477 nan 8.190 nan 0.000 0.457 48 R N 1.996 122.467 120.500 -0.047 0.000 2.538 48 R HA 0.355 4.729 4.340 0.057 0.000 0.292 48 R C -1.726 174.567 176.300 -0.012 0.000 1.008 48 R CA -0.561 55.526 56.100 -0.021 0.000 0.896 48 R CB 1.975 32.272 30.300 -0.005 0.000 1.187 48 R HN 0.790 nan 8.270 nan 0.000 0.440 49 D N 2.027 122.424 120.400 -0.005 0.000 2.427 49 D HA 0.070 4.745 4.640 0.057 0.000 0.226 49 D C 0.960 177.278 176.300 0.030 0.000 1.076 49 D CA -0.091 53.915 54.000 0.010 0.000 0.849 49 D CB 0.635 41.430 40.800 -0.008 0.000 1.052 49 D HN 0.551 nan 8.370 nan 0.000 0.515 50 H N 3.827 122.878 119.070 -0.031 0.000 2.495 50 H HA 0.045 4.635 4.556 0.057 0.000 0.287 50 H C 0.825 176.131 175.328 -0.035 0.000 1.033 50 H CA 1.603 57.633 56.048 -0.031 0.000 1.307 50 H CB 0.415 30.161 29.762 -0.027 0.000 1.401 50 H HN 0.656 nan 8.280 nan 0.000 0.555 51 G N 0.647 109.476 108.800 0.049 0.000 2.526 51 G HA2 -0.207 3.787 3.960 0.057 0.000 0.250 51 G HA3 -0.207 3.787 3.960 0.057 0.000 0.250 51 G C -1.474 173.480 174.900 0.089 0.000 1.289 51 G CA -0.129 44.970 45.100 -0.002 0.000 0.947 51 G HN 0.428 nan 8.290 nan 0.000 0.517 52 D N -0.072 120.341 120.400 0.023 0.000 2.181 52 D HA 0.635 5.309 4.640 0.057 0.000 0.248 52 D C 0.765 177.028 176.300 -0.062 0.000 1.020 52 D CA -0.383 53.623 54.000 0.011 0.000 0.891 52 D CB 1.255 42.053 40.800 -0.004 0.000 1.187 52 D HN 0.518 nan 8.370 nan 0.000 0.443 53 L N 1.053 122.165 121.223 -0.186 0.000 2.375 53 L HA 0.570 4.944 4.340 0.057 0.000 0.271 53 L C 0.167 176.623 176.870 -0.690 0.000 1.107 53 L CA -0.923 53.651 54.840 -0.444 0.000 0.806 53 L CB 1.041 42.694 42.059 -0.677 0.000 1.146 53 L HN 0.388 nan 8.230 nan 0.000 0.447 54 A N 3.203 125.710 122.820 -0.522 0.000 2.322 54 A HA 0.594 4.949 4.320 0.057 0.000 0.327 54 A C -0.806 176.564 177.584 -0.356 0.000 1.394 54 A CA -0.422 51.402 52.037 -0.354 0.000 0.921 54 A CB -0.250 18.654 19.000 -0.161 0.000 1.153 54 A HN 0.432 nan 8.150 nan 0.000 0.523 55 F N 2.311 122.286 119.950 0.042 0.000 2.438 55 F HA 0.353 4.914 4.527 0.057 0.000 0.356 55 F C 0.891 176.714 175.800 0.039 0.000 1.099 55 F CA -0.721 57.299 58.000 0.033 0.000 1.185 55 F CB 1.309 40.366 39.000 0.096 0.000 1.115 55 F HN 0.427 nan 8.300 nan 0.000 0.526 56 V N 0.888 120.909 119.914 0.178 0.000 2.415 56 V HA 0.202 4.356 4.120 0.057 0.000 0.267 56 V C 0.062 176.226 176.094 0.116 0.000 1.042 56 V CA -0.727 61.635 62.300 0.102 0.000 1.000 56 V CB 0.363 32.212 31.823 0.044 0.000 1.015 56 V HN 0.655 nan 8.190 nan 0.000 0.478 57 D N 4.043 124.511 120.400 0.114 0.000 2.362 57 D HA 0.301 4.976 4.640 0.057 0.000 0.242 57 D C -0.323 176.016 176.300 0.065 0.000 1.132 57 D CA -0.084 53.977 54.000 0.103 0.000 0.907 57 D CB 1.825 42.677 40.800 0.086 0.000 1.195 57 D HN 0.510 nan 8.370 nan 0.000 0.429 58 V N 6.070 126.020 119.914 0.059 0.000 2.313 58 V HA 0.203 4.357 4.120 0.057 0.000 0.278 58 V C -1.027 175.091 176.094 0.039 0.000 1.017 58 V CA -1.084 61.241 62.300 0.042 0.000 0.823 58 V CB 1.291 33.136 31.823 0.037 0.000 1.010 58 V HN 0.605 nan 8.190 nan 0.000 0.443 59 P HA -0.141 nan 4.420 nan 0.000 0.212 59 P C 0.293 177.611 177.300 0.031 0.000 1.178 59 P CA 1.154 64.272 63.100 0.029 0.000 0.915 59 P CB 0.232 31.947 31.700 0.025 0.000 0.788 60 N N 1.729 120.449 118.700 0.032 0.000 2.555 60 N HA 0.076 4.851 4.740 0.057 0.000 0.244 60 N C -0.474 175.063 175.510 0.045 0.000 1.114 60 N CA 0.230 53.302 53.050 0.036 0.000 0.963 60 N CB 0.004 38.511 38.487 0.035 0.000 1.276 60 N HN 0.108 nan 8.380 nan 0.000 0.510 61 D N 0.995 121.426 120.400 0.050 0.000 2.502 61 D HA 0.137 4.811 4.640 0.057 0.000 0.301 61 D C -0.570 175.775 176.300 0.076 0.000 1.202 61 D CA -0.285 53.753 54.000 0.065 0.000 0.878 61 D CB 0.355 41.192 40.800 0.062 0.000 1.062 61 D HN 0.075 nan 8.370 nan 0.000 0.499 62 S N 1.848 117.597 115.700 0.082 0.000 2.564 62 S HA 0.327 4.831 4.470 0.057 0.000 0.278 62 S C -2.243 172.431 174.600 0.123 0.000 1.333 62 S CA -0.844 57.408 58.200 0.088 0.000 1.048 62 S CB 0.901 64.149 63.200 0.081 0.000 0.900 62 S HN 0.332 nan 8.310 nan 0.000 0.505 63 P HA 0.052 nan 4.420 nan 0.000 0.264 63 P C -0.722 176.689 177.300 0.184 0.000 1.193 63 P CA -0.113 63.067 63.100 0.134 0.000 0.763 63 P CB 0.131 31.877 31.700 0.077 0.000 0.810 64 F N 4.905 124.908 119.950 0.088 0.000 2.405 64 F HA 0.157 4.718 4.527 0.057 0.000 0.358 64 F C 1.271 177.114 175.800 0.072 0.000 1.151 64 F CA 0.307 58.362 58.000 0.092 0.000 1.161 64 F CB -0.471 38.608 39.000 0.132 0.000 1.245 64 F HN 0.549 nan 8.300 nan 0.000 0.545 65 Q N 3.008 122.611 119.800 -0.328 0.000 1.885 65 Q HA -0.382 3.992 4.340 0.057 0.000 0.356 65 Q C 1.089 177.025 176.000 -0.106 0.000 0.719 65 Q CA 2.204 57.831 55.803 -0.293 0.000 0.957 65 Q CB -1.442 27.020 28.738 -0.460 0.000 2.506 65 Q HN 0.791 nan 8.270 nan 0.000 0.741 66 I N 0.707 121.234 120.570 -0.072 0.000 3.854 66 I HA 0.117 4.321 4.170 0.057 0.000 0.312 66 I C 0.110 176.250 176.117 0.038 0.000 1.273 66 I CA 0.117 61.409 61.300 -0.014 0.000 1.298 66 I CB 0.908 38.895 38.000 -0.022 0.000 1.071 66 I HN 0.157 nan 8.210 nan 0.000 0.428 67 V N 3.770 123.735 119.914 0.084 0.000 2.450 67 V HA 0.016 4.171 4.120 0.057 0.000 0.281 67 V C 0.153 176.342 176.094 0.160 0.000 1.019 67 V CA 0.114 62.505 62.300 0.152 0.000 1.062 67 V CB -0.108 31.874 31.823 0.266 0.000 0.979 67 V HN 0.216 nan 8.190 nan 0.000 0.477 68 K N 4.416 124.889 120.400 0.121 0.000 2.144 68 K HA 0.345 4.699 4.320 0.057 0.000 0.270 68 K C 0.588 177.263 176.600 0.125 0.000 1.005 68 K CA -0.620 55.728 56.287 0.102 0.000 0.932 68 K CB 0.321 32.854 32.500 0.054 0.000 1.021 68 K HN 0.669 nan 8.250 nan 0.000 0.462 69 N N 1.078 119.845 118.700 0.111 0.000 2.716 69 N HA -0.144 4.631 4.740 0.057 0.000 0.250 69 N C -1.914 173.699 175.510 0.172 0.000 1.033 69 N CA 0.515 53.635 53.050 0.115 0.000 0.727 69 N CB -1.074 37.459 38.487 0.077 0.000 0.950 69 N HN 0.567 nan 8.380 nan 0.000 0.541 70 P HA -0.189 nan 4.420 nan 0.000 0.215 70 P C 1.277 178.658 177.300 0.135 0.000 1.157 70 P CA 1.398 64.685 63.100 0.312 0.000 0.868 70 P CB 0.134 32.037 31.700 0.339 0.000 0.788 71 R N -0.184 120.357 120.500 0.068 0.000 2.092 71 R HA 0.018 4.393 4.340 0.057 0.000 0.231 71 R C 2.689 178.960 176.300 -0.048 0.000 1.119 71 R CA 1.396 57.481 56.100 -0.024 0.000 0.970 71 R CB -0.790 29.522 30.300 0.019 0.000 0.864 71 R HN 0.194 nan 8.270 nan 0.000 0.440 72 S N 0.416 116.136 115.700 0.034 0.000 2.387 72 S HA -0.059 4.446 4.470 0.057 0.000 0.226 72 S C 2.090 176.748 174.600 0.097 0.000 1.026 72 S CA 0.960 59.211 58.200 0.084 0.000 0.972 72 S CB 0.014 63.298 63.200 0.141 0.000 0.814 72 S HN 0.057 nan 8.310 nan 0.000 0.477 73 V N 1.598 121.588 119.914 0.125 0.000 2.453 73 V HA -0.068 4.087 4.120 0.057 0.000 0.247 73 V C 2.584 178.516 176.094 -0.271 0.000 1.048 73 V CA 1.802 64.164 62.300 0.102 0.000 1.049 73 V CB -1.373 30.633 31.823 0.305 0.000 0.672 73 V HN 0.567 nan 8.190 nan 0.000 0.457 74 G N -0.144 108.276 108.800 -0.633 0.000 2.402 74 G HA2 -0.295 3.699 3.960 0.057 0.000 0.216 74 G HA3 -0.295 3.699 3.960 0.057 0.000 0.216 74 G C 1.615 176.280 174.900 -0.393 0.000 1.162 74 G CA 1.127 45.611 45.100 -1.027 0.000 0.777 74 G HN 0.447 nan 8.290 nan 0.000 0.539 75 K N 1.005 121.219 120.400 -0.310 0.000 2.062 75 K HA 0.214 4.569 4.320 0.057 0.000 0.205 75 K C 2.671 179.105 176.600 -0.277 0.000 1.051 75 K CA 1.367 57.495 56.287 -0.266 0.000 0.941 75 K CB -0.599 31.814 32.500 -0.145 0.000 0.719 75 K HN 0.155 nan 8.250 nan 0.000 0.440 76 A N 0.905 123.539 122.820 -0.309 0.000 1.933 76 A HA -0.152 4.203 4.320 0.057 0.000 0.218 76 A C 1.912 179.248 177.584 -0.413 0.000 1.175 76 A CA 1.737 53.521 52.037 -0.423 0.000 0.628 76 A CB -0.583 17.698 19.000 -1.198 0.000 0.814 76 A HN 0.372 nan 8.150 nan 0.000 0.444 77 N N -0.606 117.864 118.700 -0.383 0.000 2.270 77 N HA -0.120 4.654 4.740 0.057 0.000 0.181 77 N C 1.744 177.036 175.510 -0.364 0.000 1.016 77 N CA 1.279 54.219 53.050 -0.182 0.000 0.870 77 N CB -0.158 38.406 38.487 0.129 0.000 0.979 77 N HN 0.785 nan 8.380 nan 0.000 0.431 78 E N 1.108 120.841 120.200 -0.778 0.000 2.106 78 E HA -0.148 4.237 4.350 0.057 0.000 0.192 78 E C 1.580 177.794 176.600 -0.642 0.000 0.984 78 E CA 0.849 56.413 56.400 -1.394 0.000 0.806 78 E CB 0.185 28.971 29.700 -1.524 0.000 0.750 78 E HN 0.392 nan 8.360 nan 0.000 0.458 79 Q N 0.111 119.697 119.800 -0.357 0.000 2.079 79 Q HA -0.162 4.213 4.340 0.057 0.000 0.200 79 Q C 2.332 178.270 176.000 -0.103 0.000 0.974 79 Q CA 1.094 56.797 55.803 -0.167 0.000 0.840 79 Q CB -0.145 28.575 28.738 -0.030 0.000 0.898 79 Q HN 0.265 nan 8.270 nan 0.000 0.430 80 L N 1.000 122.190 121.223 -0.055 0.000 2.017 80 L HA -0.107 4.267 4.340 0.057 0.000 0.208 80 L C 2.216 179.073 176.870 -0.022 0.000 1.073 80 L CA 2.072 56.913 54.840 0.002 0.000 0.745 80 L CB -0.954 41.134 42.059 0.049 0.000 0.894 80 L HN 0.134 nan 8.230 nan 0.000 0.432 81 A N -0.319 122.475 122.820 -0.044 0.000 1.892 81 A HA -0.194 4.160 4.320 0.057 0.000 0.218 81 A C 2.477 180.060 177.584 -0.000 0.000 1.188 81 A CA 2.247 54.301 52.037 0.028 0.000 0.631 81 A CB -1.313 17.732 19.000 0.075 0.000 0.822 81 A HN 0.601 nan 8.150 nan 0.000 0.447 82 A N -0.705 122.074 122.820 -0.068 0.000 1.908 82 A HA -0.025 4.329 4.320 0.057 0.000 0.218 82 A C 2.249 179.810 177.584 -0.038 0.000 1.181 82 A CA 1.927 53.934 52.037 -0.050 0.000 0.627 82 A CB -0.968 17.983 19.000 -0.082 0.000 0.818 82 A HN 0.444 nan 8.150 nan 0.000 0.445 83 V N -0.525 119.351 119.914 -0.063 0.000 2.358 83 V HA -0.211 3.943 4.120 0.057 0.000 0.246 83 V C 2.556 178.600 176.094 -0.085 0.000 1.047 83 V CA 1.920 64.159 62.300 -0.100 0.000 1.035 83 V CB -0.748 30.959 31.823 -0.194 0.000 0.658 83 V HN 0.369 nan 8.190 nan 0.000 0.452 84 V N 0.338 120.226 119.914 -0.043 0.000 2.358 84 V HA -0.225 3.929 4.120 0.057 0.000 0.246 84 V C 2.727 178.835 176.094 0.023 0.000 1.047 84 V CA 1.938 64.233 62.300 -0.008 0.000 1.035 84 V CB -1.096 30.755 31.823 0.047 0.000 0.658 84 V HN 0.550 nan 8.190 nan 0.000 0.452 85 A N -0.070 122.776 122.820 0.044 0.000 1.940 85 A HA -0.268 4.086 4.320 0.057 0.000 0.219 85 A C 2.182 179.785 177.584 0.030 0.000 1.176 85 A CA 2.131 54.202 52.037 0.057 0.000 0.631 85 A CB -0.481 18.554 19.000 0.059 0.000 0.814 85 A HN 0.556 nan 8.150 nan 0.000 0.446 86 E N 0.143 120.350 120.200 0.012 0.000 2.072 86 E HA -0.137 4.247 4.350 0.057 0.000 0.191 86 E C 2.157 178.766 176.600 0.014 0.000 0.985 86 E CA 2.160 58.566 56.400 0.010 0.000 0.801 86 E CB -0.576 29.127 29.700 0.004 0.000 0.750 86 E HN 0.675 nan 8.360 nan 0.000 0.452 87 T N -1.731 112.827 114.554 0.007 0.000 2.904 87 T HA -0.082 4.302 4.350 0.057 0.000 0.267 87 T C 1.734 176.455 174.700 0.034 0.000 1.059 87 T CA 0.747 62.855 62.100 0.014 0.000 1.137 87 T CB -0.171 68.693 68.868 -0.007 0.000 0.879 87 T HN 0.020 nan 8.240 nan 0.000 0.467 88 Q N 1.205 121.032 119.800 0.045 0.000 2.119 88 Q HA -0.008 4.366 4.340 0.057 0.000 0.201 88 Q C 2.296 178.341 176.000 0.075 0.000 0.972 88 Q CA 1.266 57.129 55.803 0.099 0.000 0.847 88 Q CB -0.377 28.449 28.738 0.146 0.000 0.903 88 Q HN 0.667 nan 8.270 nan 0.000 0.433 89 K N 0.768 121.188 120.400 0.032 0.000 2.280 89 K HA -0.098 4.257 4.320 0.057 0.000 0.202 89 K C 0.571 177.185 176.600 0.024 0.000 1.047 89 K CA 0.881 57.174 56.287 0.011 0.000 0.942 89 K CB 0.192 32.696 32.500 0.007 0.000 0.739 89 K HN 0.086 nan 8.250 nan 0.000 0.457 90 N N 0.296 119.017 118.700 0.036 0.000 2.276 90 N HA 0.058 4.832 4.740 0.057 0.000 0.212 90 N C 0.108 175.648 175.510 0.049 0.000 1.127 90 N CA 0.790 53.862 53.050 0.036 0.000 0.834 90 N CB 0.981 39.486 38.487 0.030 0.000 1.014 90 N HN 0.377 nan 8.380 nan 0.000 0.491 91 G N 1.413 110.257 108.800 0.072 0.000 2.246 91 G HA2 -0.273 3.721 3.960 0.057 0.000 0.273 91 G HA3 -0.273 3.721 3.960 0.057 0.000 0.273 91 G C 0.166 175.118 174.900 0.086 0.000 1.055 91 G CA 0.885 46.040 45.100 0.092 0.000 0.851 91 G HN 0.489 nan 8.290 nan 0.000 0.500 92 T N -2.183 112.419 114.554 0.079 0.000 2.908 92 T HA 0.747 5.131 4.350 0.057 0.000 0.290 92 T C 0.201 174.932 174.700 0.053 0.000 1.034 92 T CA -1.098 61.039 62.100 0.061 0.000 1.010 92 T CB 2.257 71.147 68.868 0.036 0.000 1.068 92 T HN 0.503 nan 8.240 nan 0.000 0.481 93 I N 3.240 123.839 120.570 0.048 0.000 2.352 93 I HA 0.270 4.474 4.170 0.057 0.000 0.290 93 I C 0.854 176.968 176.117 -0.006 0.000 1.036 93 I CA -0.575 60.746 61.300 0.035 0.000 1.336 93 I CB 1.232 39.301 38.000 0.115 0.000 1.407 93 I HN 0.850 nan 8.210 nan 0.000 0.497 94 S N 6.129 121.801 115.700 -0.046 0.000 2.513 94 S HA 0.545 5.050 4.470 0.057 0.000 0.276 94 S C -0.461 174.128 174.600 -0.017 0.000 1.254 94 S CA -0.732 57.441 58.200 -0.045 0.000 1.053 94 S CB 1.491 64.651 63.200 -0.067 0.000 0.958 94 S HN 0.334 nan 8.310 nan 0.000 0.491 95 V N 4.243 124.156 119.914 -0.002 0.000 2.349 95 V HA 0.317 4.472 4.120 0.057 0.000 0.284 95 V C -0.392 175.715 176.094 0.021 0.000 1.014 95 V CA -0.753 61.563 62.300 0.028 0.000 0.826 95 V CB 1.368 33.217 31.823 0.042 0.000 1.009 95 V HN 0.852 nan 8.190 nan 0.000 0.431 96 V N 6.734 126.668 119.914 0.033 0.000 2.364 96 V HA 0.352 4.507 4.120 0.057 0.000 0.272 96 V C 0.155 176.283 176.094 0.057 0.000 1.036 96 V CA -0.348 61.984 62.300 0.055 0.000 0.880 96 V CB 1.411 33.284 31.823 0.085 0.000 0.991 96 V HN 0.625 nan 8.190 nan 0.000 0.460 97 L N 5.476 126.736 121.223 0.062 0.000 2.268 97 L HA 0.459 4.833 4.340 0.057 0.000 0.289 97 L C 1.132 178.054 176.870 0.086 0.000 1.064 97 L CA -0.088 54.788 54.840 0.059 0.000 0.824 97 L CB 0.723 42.813 42.059 0.052 0.000 1.202 97 L HN 0.753 nan 8.230 nan 0.000 0.433 98 G N 1.982 110.823 108.800 0.070 0.000 2.483 98 G HA2 0.472 4.467 3.960 0.057 0.000 0.248 98 G HA3 0.472 4.467 3.960 0.057 0.000 0.248 98 G C 0.321 175.277 174.900 0.093 0.000 1.248 98 G CA 0.437 45.587 45.100 0.083 0.000 0.838 98 G HN 0.910 nan 8.290 nan 0.000 0.566 99 G N 1.566 110.438 108.800 0.121 0.000 2.767 99 G HA2 0.208 4.203 3.960 0.057 0.000 0.686 99 G HA3 0.208 4.203 3.960 0.057 0.000 0.686 99 G C -0.210 174.785 174.900 0.158 0.000 1.213 99 G CA 0.061 45.261 45.100 0.167 0.000 0.803 99 G HN 1.401 nan 8.290 nan 0.000 0.603 100 D N -0.314 120.204 120.400 0.196 0.000 2.382 100 D HA 0.205 4.879 4.640 0.057 0.000 0.240 100 D C 1.132 177.620 176.300 0.313 0.000 1.146 100 D CA -0.010 54.132 54.000 0.237 0.000 0.897 100 D CB 0.421 41.336 40.800 0.193 0.000 1.197 100 D HN 0.634 nan 8.370 nan 0.000 0.432 101 H N -0.346 118.870 119.070 0.243 0.000 2.560 101 H HA -0.115 4.475 4.556 0.057 0.000 0.283 101 H C 1.579 177.060 175.328 0.255 0.000 1.028 101 H CA 0.622 56.797 56.048 0.213 0.000 1.221 101 H CB 0.391 30.273 29.762 0.201 0.000 1.363 101 H HN 0.524 nan 8.280 nan 0.000 0.594 102 S N -0.338 115.601 115.700 0.398 0.000 2.474 102 S HA -0.116 4.389 4.470 0.057 0.000 0.235 102 S C 1.815 176.542 174.600 0.211 0.000 0.997 102 S CA 0.484 58.862 58.200 0.297 0.000 0.949 102 S CB -0.040 63.348 63.200 0.314 0.000 0.766 102 S HN 0.309 nan 8.310 nan 0.000 0.517 103 M N 1.406 121.126 119.600 0.201 0.000 2.686 103 M HA 0.301 4.816 4.480 0.057 0.000 0.246 103 M C 2.164 178.570 176.300 0.176 0.000 1.096 103 M CA 0.462 55.818 55.300 0.093 0.000 1.076 103 M CB -1.679 30.956 32.600 0.058 0.000 1.504 103 M HN 0.573 nan 8.290 nan 0.000 0.524 104 A N 0.387 123.364 122.820 0.261 0.000 2.014 104 A HA -0.048 4.307 4.320 0.057 0.000 0.218 104 A C 2.204 179.932 177.584 0.239 0.000 1.163 104 A CA 0.775 52.979 52.037 0.279 0.000 0.652 104 A CB -0.541 18.647 19.000 0.313 0.000 0.808 104 A HN 0.436 nan 8.150 nan 0.000 0.449 105 I N -0.256 120.447 120.570 0.220 0.000 2.127 105 I HA -0.242 3.962 4.170 0.057 0.000 0.241 105 I C 2.722 178.998 176.117 0.265 0.000 1.075 105 I CA 1.425 62.851 61.300 0.210 0.000 1.334 105 I CB -0.707 37.401 38.000 0.179 0.000 1.040 105 I HN 0.391 nan 8.210 nan 0.000 0.405 106 G N -0.581 108.384 108.800 0.275 0.000 2.408 106 G HA2 -0.259 3.735 3.960 0.057 0.000 0.217 106 G HA3 -0.259 3.735 3.960 0.057 0.000 0.217 106 G C 1.772 176.800 174.900 0.215 0.000 1.150 106 G CA 0.974 46.242 45.100 0.281 0.000 0.776 106 G HN 0.382 nan 8.290 nan 0.000 0.542 107 S N 0.228 116.046 115.700 0.197 0.000 2.348 107 S HA -0.057 4.448 4.470 0.057 0.000 0.221 107 S C 2.410 177.150 174.600 0.234 0.000 1.033 107 S CA 1.147 59.482 58.200 0.224 0.000 1.010 107 S CB -0.286 63.081 63.200 0.279 0.000 0.891 107 S HN 0.347 nan 8.310 nan 0.000 0.442 108 I N 0.965 121.606 120.570 0.119 0.000 2.315 108 I HA -0.111 4.093 4.170 0.057 0.000 0.248 108 I C 2.600 178.782 176.117 0.109 0.000 1.117 108 I CA 0.973 62.254 61.300 -0.033 0.000 1.404 108 I CB -0.436 37.498 38.000 -0.111 0.000 1.071 108 I HN 0.284 nan 8.210 nan 0.000 0.419 109 S N 0.819 116.620 115.700 0.168 0.000 2.356 109 S HA -0.135 4.369 4.470 0.057 0.000 0.223 109 S C 2.110 176.841 174.600 0.218 0.000 1.032 109 S CA 1.537 59.857 58.200 0.200 0.000 1.005 109 S CB -0.688 62.699 63.200 0.312 0.000 0.867 109 S HN 0.638 nan 8.310 nan 0.000 0.449 110 G N -0.068 108.869 108.800 0.228 0.000 2.422 110 G HA2 -0.198 3.796 3.960 0.057 0.000 0.218 110 G HA3 -0.198 3.796 3.960 0.057 0.000 0.218 110 G C 1.114 176.152 174.900 0.230 0.000 1.140 110 G CA 0.772 45.987 45.100 0.191 0.000 0.775 110 G HN 0.655 nan 8.290 nan 0.000 0.545 111 H N 0.414 119.573 119.070 0.148 0.000 2.326 111 H HA 0.084 4.674 4.556 0.057 0.000 0.301 111 H C 2.760 178.191 175.328 0.171 0.000 1.081 111 H CA 0.797 56.960 56.048 0.192 0.000 1.334 111 H CB 0.139 30.051 29.762 0.250 0.000 1.385 111 H HN 0.334 nan 8.280 nan 0.000 0.504 112 A N 0.934 123.861 122.820 0.178 0.000 2.121 112 A HA -0.115 4.239 4.320 0.057 0.000 0.218 112 A C 2.299 179.931 177.584 0.079 0.000 1.154 112 A CA 0.835 52.911 52.037 0.066 0.000 0.679 112 A CB -0.353 18.667 19.000 0.034 0.000 0.795 112 A HN 0.453 nan 8.150 nan 0.000 0.458 113 R N -0.948 119.617 120.500 0.107 0.000 2.090 113 R HA -0.038 4.336 4.340 0.057 0.000 0.228 113 R C 1.714 178.029 176.300 0.025 0.000 1.110 113 R CA 1.506 57.649 56.100 0.072 0.000 0.973 113 R CB -0.210 30.142 30.300 0.087 0.000 0.869 113 R HN 0.431 nan 8.270 nan 0.000 0.440 114 V N -0.887 119.035 119.914 0.013 0.000 2.685 114 V HA -0.049 4.106 4.120 0.057 0.000 0.244 114 V C 0.152 176.048 176.094 -0.331 0.000 1.054 114 V CA 1.021 63.226 62.300 -0.160 0.000 1.076 114 V CB -0.152 31.555 31.823 -0.194 0.000 0.725 114 V HN 0.281 nan 8.190 nan 0.000 0.467 115 H N 0.888 120.017 119.070 0.098 0.000 2.340 115 H HA 0.263 4.854 4.556 0.058 0.000 0.233 115 H C -1.837 173.471 175.328 -0.033 0.000 1.435 115 H CA -1.615 54.453 56.048 0.033 0.000 1.389 115 H CB 0.786 30.572 29.762 0.041 0.000 1.491 115 H HN 0.176 nan 8.280 nan 0.000 0.518 116 P HA -0.177 nan 4.420 nan 0.000 0.226 116 P C 0.552 177.860 177.300 0.014 0.000 1.146 116 P CA 1.116 64.230 63.100 0.024 0.000 0.773 116 P CB 0.485 32.195 31.700 0.016 0.000 0.772 117 D N -0.433 119.985 120.400 0.029 0.000 2.339 117 D HA 0.012 4.687 4.640 0.057 0.000 0.217 117 D C 1.026 177.322 176.300 -0.006 0.000 1.050 117 D CA -0.207 53.800 54.000 0.012 0.000 0.856 117 D CB -0.775 40.038 40.800 0.023 0.000 0.922 117 D HN 0.137 nan 8.370 nan 0.000 0.518 118 L N 0.945 122.150 121.223 -0.029 0.000 2.479 118 L HA 0.294 4.669 4.340 0.057 0.000 0.270 118 L C 0.331 177.186 176.870 -0.026 0.000 1.236 118 L CA -1.435 53.367 54.840 -0.063 0.000 0.823 118 L CB -0.021 41.912 42.059 -0.209 0.000 1.098 118 L HN 0.194 nan 8.230 nan 0.000 0.500 119 C N -0.605 118.702 119.300 0.012 0.000 2.719 119 C HA 0.946 5.441 4.460 0.057 0.000 0.327 119 C C -0.092 174.963 174.990 0.107 0.000 1.238 119 C CA -0.954 58.094 59.018 0.051 0.000 1.727 119 C CB 1.099 28.879 27.740 0.067 0.000 2.256 119 C HN 0.788 nan 8.230 nan 0.000 0.489 120 V N 1.981 121.969 119.914 0.124 0.000 2.487 120 V HA 0.488 4.643 4.120 0.057 0.000 0.298 120 V C -0.279 175.936 176.094 0.202 0.000 1.028 120 V CA -0.275 62.143 62.300 0.196 0.000 0.860 120 V CB 1.510 33.444 31.823 0.185 0.000 0.991 120 V HN 0.812 nan 8.190 nan 0.000 0.427 121 I N 4.327 125.041 120.570 0.240 0.000 2.330 121 I HA 0.319 4.523 4.170 0.057 0.000 0.289 121 I C -0.783 175.485 176.117 0.252 0.000 1.001 121 I CA -0.247 61.179 61.300 0.209 0.000 1.193 121 I CB 1.253 39.356 38.000 0.172 0.000 1.345 121 I HN 0.628 nan 8.210 nan 0.000 0.461 122 W N 8.076 129.394 121.300 0.030 0.000 2.296 122 W HA 0.476 5.169 4.660 0.055 0.000 0.316 122 W C -1.432 175.138 176.519 0.084 0.000 1.022 122 W CA -0.538 56.856 57.345 0.083 0.000 1.324 122 W CB 1.598 31.085 29.460 0.046 0.000 1.227 122 W HN 0.103 nan 8.180 nan 0.000 0.409 123 V N 6.902 126.766 119.914 -0.084 0.000 2.364 123 V HA 0.329 4.483 4.120 0.057 0.000 0.272 123 V C -0.091 175.874 176.094 -0.214 0.000 1.036 123 V CA 0.098 62.230 62.300 -0.281 0.000 0.880 123 V CB 1.100 32.352 31.823 -0.952 0.000 0.991 123 V HN 0.456 nan 8.190 nan 0.000 0.460 124 D N 3.034 123.460 120.400 0.043 0.000 2.728 124 D HA 0.410 5.085 4.640 0.057 0.000 0.249 124 D C 0.315 176.656 176.300 0.068 0.000 1.225 124 D CA 0.010 54.093 54.000 0.137 0.000 0.748 124 D CB 2.428 43.501 40.800 0.456 0.000 1.326 124 D HN 0.406 nan 8.370 nan 0.000 0.426 125 A N 1.133 123.925 122.820 -0.047 0.000 2.178 125 A HA 0.148 4.502 4.320 0.057 0.000 0.211 125 A C 0.214 177.502 177.584 -0.492 0.000 1.157 125 A CA 0.980 52.847 52.037 -0.284 0.000 0.780 125 A CB -0.254 18.503 19.000 -0.405 0.000 0.828 125 A HN 0.511 nan 8.150 nan 0.000 0.476 126 H N -2.415 116.690 119.070 0.059 0.000 2.679 126 H HA 0.408 5.001 4.556 0.061 0.000 0.367 126 H C 1.189 176.485 175.328 -0.054 0.000 1.162 126 H CA 0.083 56.127 56.048 -0.007 0.000 1.181 126 H CB 1.412 31.186 29.762 0.020 0.000 1.693 126 H HN 0.115 nan 8.280 nan 0.000 0.538 127 T N -2.566 111.895 114.554 -0.154 0.000 3.067 127 T HA -0.038 4.346 4.350 0.057 0.000 0.261 127 T C 0.161 174.703 174.700 -0.262 0.000 1.110 127 T CA 0.307 62.090 62.100 -0.530 0.000 1.113 127 T CB -0.219 68.240 68.868 -0.681 0.000 0.917 127 T HN 0.679 nan 8.240 nan 0.000 0.499 128 D N 0.404 120.763 120.400 -0.067 0.000 2.701 128 D HA -0.154 4.521 4.640 0.057 0.000 0.235 128 D C 0.109 176.331 176.300 -0.130 0.000 1.155 128 D CA 0.393 54.364 54.000 -0.048 0.000 0.649 128 D CB -1.550 39.309 40.800 0.098 0.000 1.050 128 D HN 0.577 nan 8.370 nan 0.000 0.425 129 I N -0.750 119.742 120.570 -0.130 0.000 3.947 129 I HA 0.002 4.206 4.170 0.057 0.000 0.327 129 I C 0.281 176.330 176.117 -0.115 0.000 1.519 129 I CA -0.313 60.913 61.300 -0.125 0.000 1.122 129 I CB 0.164 38.099 38.000 -0.109 0.000 1.146 129 I HN -0.101 nan 8.210 nan 0.000 0.442 130 N N 1.979 120.618 118.700 -0.101 0.000 2.453 130 N HA 0.091 4.865 4.740 0.057 0.000 0.253 130 N C 0.227 175.613 175.510 -0.206 0.000 1.252 130 N CA 0.583 53.566 53.050 -0.112 0.000 0.917 130 N CB 0.969 39.411 38.487 -0.075 0.000 1.117 130 N HN 0.236 nan 8.380 nan 0.000 0.442 131 T N -2.179 112.220 114.554 -0.259 0.000 2.948 131 T HA 0.376 4.760 4.350 0.057 0.000 0.285 131 T C -2.005 172.460 174.700 -0.391 0.000 1.019 131 T CA -1.846 59.936 62.100 -0.529 0.000 1.013 131 T CB 1.812 70.398 68.868 -0.471 0.000 1.117 131 T HN 0.089 nan 8.240 nan 0.000 0.533 132 P HA 0.050 nan 4.420 nan 0.000 0.223 132 P C 1.003 178.250 177.300 -0.089 0.000 1.144 132 P CA 0.900 63.895 63.100 -0.175 0.000 0.783 132 P CB -0.075 31.594 31.700 -0.052 0.000 0.771 133 L N -2.516 118.647 121.223 -0.100 0.000 2.556 133 L HA 0.103 4.478 4.340 0.057 0.000 0.226 133 L C 2.069 178.903 176.870 -0.060 0.000 1.089 133 L CA 1.135 55.944 54.840 -0.052 0.000 0.864 133 L CB -0.825 41.228 42.059 -0.009 0.000 1.067 133 L HN 0.057 nan 8.230 nan 0.000 0.477 134 T N -5.010 109.497 114.554 -0.078 0.000 3.040 134 T HA -0.018 4.367 4.350 0.057 0.000 0.252 134 T C 1.138 175.806 174.700 -0.054 0.000 1.064 134 T CA 0.108 62.170 62.100 -0.063 0.000 1.110 134 T CB -0.169 68.663 68.868 -0.059 0.000 0.921 134 T HN 0.044 nan 8.240 nan 0.000 0.480 135 T N 2.501 117.019 114.554 -0.059 0.000 2.946 135 T HA 0.192 4.577 4.350 0.057 0.000 0.311 135 T C 1.304 175.990 174.700 -0.024 0.000 1.063 135 T CA 0.535 62.614 62.100 -0.035 0.000 1.139 135 T CB 0.554 69.407 68.868 -0.024 0.000 0.994 135 T HN 0.531 nan 8.240 nan 0.000 0.547 136 S N 1.773 117.465 115.700 -0.013 0.000 2.505 136 S HA 0.069 4.573 4.470 0.057 0.000 0.216 136 S C 2.011 176.611 174.600 0.000 0.000 1.018 136 S CA 0.458 58.652 58.200 -0.010 0.000 0.911 136 S CB 0.053 63.246 63.200 -0.011 0.000 0.818 136 S HN 0.744 nan 8.310 nan 0.000 0.497 137 S N 0.732 116.439 115.700 0.011 0.000 2.468 137 S HA 0.493 4.998 4.470 0.057 0.000 0.226 137 S C 1.822 176.438 174.600 0.027 0.000 1.051 137 S CA 0.772 58.985 58.200 0.022 0.000 0.943 137 S CB -0.515 62.709 63.200 0.040 0.000 0.810 137 S HN 1.493 nan 8.310 nan 0.000 0.509 138 G N 1.741 110.563 108.800 0.035 0.000 2.176 138 G HA2 -0.212 3.782 3.960 0.057 0.000 0.253 138 G HA3 -0.212 3.782 3.960 0.057 0.000 0.253 138 G C -0.314 174.629 174.900 0.071 0.000 0.979 138 G CA -0.013 45.115 45.100 0.047 0.000 0.641 138 G HN 0.536 nan 8.290 nan 0.000 0.530 139 N N 0.695 119.444 118.700 0.083 0.000 2.442 139 N HA 0.364 5.139 4.740 0.057 0.000 0.265 139 N C 1.565 177.193 175.510 0.197 0.000 1.138 139 N CA -0.219 52.890 53.050 0.098 0.000 0.956 139 N CB 1.230 39.751 38.487 0.057 0.000 1.067 139 N HN 0.214 nan 8.380 nan 0.000 0.474 140 L N 1.632 122.958 121.223 0.172 0.000 2.456 140 L HA -0.150 4.224 4.340 0.057 0.000 0.224 140 L C 1.877 178.910 176.870 0.271 0.000 1.148 140 L CA 0.876 55.833 54.840 0.196 0.000 0.825 140 L CB -0.451 41.715 42.059 0.178 0.000 0.937 140 L HN 0.713 nan 8.230 nan 0.000 0.450 141 H N -2.766 116.380 119.070 0.126 0.000 2.559 141 H HA 0.072 4.663 4.556 0.058 0.000 0.273 141 H C 1.577 176.996 175.328 0.152 0.000 1.000 141 H CA 0.411 56.560 56.048 0.167 0.000 1.195 141 H CB 0.045 29.910 29.762 0.170 0.000 1.368 141 H HN 0.181 nan 8.280 nan 0.000 0.592 142 G N 0.152 109.035 108.800 0.138 0.000 3.690 142 G HA2 0.109 4.103 3.960 0.057 0.000 0.283 142 G HA3 0.109 4.103 3.960 0.057 0.000 0.283 142 G C 0.513 175.429 174.900 0.026 0.000 1.057 142 G CA -0.307 44.775 45.100 -0.029 0.000 0.821 142 G HN 0.449 nan 8.290 nan 0.000 0.526 143 Q N -0.278 119.575 119.800 0.088 0.000 2.081 143 Q HA 0.086 4.461 4.340 0.057 0.000 0.220 143 Q C -1.148 174.959 176.000 0.179 0.000 0.775 143 Q CA -0.606 55.251 55.803 0.090 0.000 0.983 143 Q CB 1.157 29.986 28.738 0.152 0.000 1.188 143 Q HN 0.271 nan 8.270 nan 0.000 0.458 144 P HA -0.192 nan 4.420 nan 0.000 0.216 144 P C 1.373 178.750 177.300 0.128 0.000 1.157 144 P CA 1.308 64.516 63.100 0.181 0.000 0.880 144 P CB 0.120 31.955 31.700 0.225 0.000 0.791 145 V N 0.634 120.502 119.914 -0.078 0.000 2.490 145 V HA -0.205 3.949 4.120 0.057 0.000 0.250 145 V C 2.909 178.962 176.094 -0.068 0.000 1.061 145 V CA 1.977 64.166 62.300 -0.185 0.000 1.064 145 V CB -1.795 29.782 31.823 -0.409 0.000 0.670 145 V HN 0.133 nan 8.190 nan 0.000 0.461 146 A N -0.558 122.227 122.820 -0.059 0.000 2.015 146 A HA -0.120 4.235 4.320 0.057 0.000 0.219 146 A C 1.908 179.428 177.584 -0.107 0.000 1.163 146 A CA 1.509 53.463 52.037 -0.137 0.000 0.646 146 A CB -0.601 18.183 19.000 -0.359 0.000 0.806 146 A HN 0.511 nan 8.150 nan 0.000 0.448 147 F N -0.738 119.187 119.950 -0.042 0.000 2.710 147 F HA 0.184 4.745 4.527 0.057 0.000 0.298 147 F C 1.698 177.484 175.800 -0.024 0.000 1.137 147 F CA 0.585 58.586 58.000 0.002 0.000 1.444 147 F CB 0.000 38.934 39.000 -0.110 0.000 1.111 147 F HN 0.086 nan 8.300 nan 0.000 0.580 148 L N -1.061 120.235 121.223 0.122 0.000 2.463 148 L HA 0.144 4.519 4.340 0.057 0.000 0.219 148 L C 0.670 177.543 176.870 0.006 0.000 1.088 148 L CA 0.068 54.939 54.840 0.051 0.000 0.849 148 L CB 0.139 42.226 42.059 0.047 0.000 1.012 148 L HN -0.069 nan 8.230 nan 0.000 0.468 149 L N 1.191 122.409 121.223 -0.008 0.000 2.360 149 L HA 0.043 4.418 4.340 0.057 0.000 0.276 149 L C 1.188 178.042 176.870 -0.027 0.000 1.121 149 L CA 0.193 55.018 54.840 -0.025 0.000 0.845 149 L CB 1.287 43.327 42.059 -0.032 0.000 1.143 149 L HN 0.178 nan 8.230 nan 0.000 0.452 150 K N 2.112 122.493 120.400 -0.031 0.000 2.097 150 K HA -0.174 4.180 4.320 0.057 0.000 0.205 150 K C 1.343 177.915 176.600 -0.045 0.000 1.050 150 K CA 1.253 57.516 56.287 -0.040 0.000 0.938 150 K CB 0.180 32.660 32.500 -0.034 0.000 0.718 150 K HN 0.529 nan 8.250 nan 0.000 0.442 151 E N 0.436 120.615 120.200 -0.036 0.000 2.338 151 E HA -0.109 4.276 4.350 0.057 0.000 0.197 151 E C 1.045 177.624 176.600 -0.034 0.000 1.007 151 E CA 0.605 56.984 56.400 -0.035 0.000 0.849 151 E CB 0.118 29.800 29.700 -0.029 0.000 0.774 151 E HN 0.034 nan 8.360 nan 0.000 0.506 152 L N 0.209 121.414 121.223 -0.030 0.000 2.607 152 L HA 0.151 4.526 4.340 0.057 0.000 0.228 152 L C 0.481 177.286 176.870 -0.108 0.000 1.123 152 L CA 0.246 55.080 54.840 -0.009 0.000 0.890 152 L CB -0.305 41.793 42.059 0.065 0.000 1.103 152 L HN -0.105 nan 8.230 nan 0.000 0.468 153 K N 0.265 120.578 120.400 -0.144 0.000 2.453 153 K HA 0.260 4.615 4.320 0.057 0.000 0.280 153 K C 1.142 177.580 176.600 -0.271 0.000 1.045 153 K CA 0.972 57.115 56.287 -0.240 0.000 1.059 153 K CB -0.031 32.377 32.500 -0.154 0.000 0.901 153 K HN 0.308 nan 8.250 nan 0.000 0.475 154 G N 3.740 112.283 108.800 -0.428 0.000 2.143 154 G HA2 -0.222 3.772 3.960 0.057 0.000 0.249 154 G HA3 -0.222 3.772 3.960 0.057 0.000 0.249 154 G C 0.494 175.232 174.900 -0.270 0.000 0.981 154 G CA 0.208 45.113 45.100 -0.326 0.000 0.665 154 G HN 0.638 nan 8.290 nan 0.000 0.528 155 K N -0.619 119.591 120.400 -0.317 0.000 2.393 155 K HA 0.349 4.703 4.320 0.057 0.000 0.193 155 K C 0.582 177.218 176.600 0.061 0.000 1.026 155 K CA 0.741 56.985 56.287 -0.072 0.000 1.064 155 K CB -0.008 32.524 32.500 0.055 0.000 0.833 155 K HN 0.818 nan 8.250 nan 0.000 0.521 156 F N -0.222 119.677 119.950 -0.084 0.000 2.668 156 F HA 0.545 5.106 4.527 0.058 0.000 0.309 156 F C -2.851 172.937 175.800 -0.020 0.000 1.117 156 F CA -2.870 55.094 58.000 -0.061 0.000 0.951 156 F CB 0.231 39.166 39.000 -0.109 0.000 1.323 156 F HN -0.274 nan 8.300 nan 0.000 0.451 157 P HA 0.064 nan 4.420 nan 0.000 0.269 157 P C -0.799 176.641 177.300 0.234 0.000 1.215 157 P CA -0.093 63.149 63.100 0.236 0.000 0.780 157 P CB 0.753 32.678 31.700 0.375 0.000 0.898 158 D N 0.832 121.281 120.400 0.082 0.000 2.487 158 D HA 0.072 4.746 4.640 0.057 0.000 0.243 158 D C 0.069 176.249 176.300 -0.201 0.000 1.154 158 D CA 0.344 54.337 54.000 -0.012 0.000 0.876 158 D CB 0.787 41.572 40.800 -0.025 0.000 1.161 158 D HN 0.039 nan 8.370 nan 0.000 0.478 159 V N 5.150 124.984 119.914 -0.133 0.000 2.481 159 V HA 0.198 4.353 4.120 0.057 0.000 0.286 159 V C -1.986 174.050 176.094 -0.097 0.000 1.042 159 V CA -1.714 60.341 62.300 -0.408 0.000 0.928 159 V CB 1.516 33.379 31.823 0.065 0.000 0.986 159 V HN 0.367 nan 8.190 nan 0.000 0.462 160 P HA 0.262 nan 4.420 nan 0.000 0.264 160 P C 0.898 178.254 177.300 0.095 0.000 1.193 160 P CA 1.269 64.353 63.100 -0.028 0.000 0.763 160 P CB 0.627 32.306 31.700 -0.036 0.000 0.810 161 G N 1.862 110.684 108.800 0.037 0.000 2.213 161 G HA2 -0.278 3.716 3.960 0.057 0.000 0.236 161 G HA3 -0.278 3.716 3.960 0.057 0.000 0.236 161 G C 0.383 175.195 174.900 -0.147 0.000 0.991 161 G CA -0.347 44.682 45.100 -0.119 0.000 0.629 161 G HN 0.450 nan 8.290 nan 0.000 0.517 162 F N 1.908 121.929 119.950 0.118 0.000 2.668 162 F HA 0.319 4.880 4.527 0.057 0.000 0.301 162 F C 2.097 177.796 175.800 -0.167 0.000 1.106 162 F CA 0.589 58.568 58.000 -0.036 0.000 1.289 162 F CB 0.747 39.720 39.000 -0.046 0.000 1.006 162 F HN 0.230 nan 8.300 nan 0.000 0.535 163 S N 0.433 116.219 115.700 0.143 0.000 2.507 163 S HA -0.170 4.334 4.470 0.057 0.000 0.235 163 S C 1.707 176.342 174.600 0.058 0.000 0.988 163 S CA 0.625 58.871 58.200 0.077 0.000 0.944 163 S CB -0.791 62.465 63.200 0.094 0.000 0.762 163 S HN 0.688 nan 8.310 nan 0.000 0.526 164 W N 1.704 123.047 121.300 0.071 0.000 2.800 164 W HA 0.350 5.044 4.660 0.057 0.000 0.249 164 W C -0.370 176.196 176.519 0.079 0.000 1.294 164 W CA -0.468 56.908 57.345 0.052 0.000 1.402 164 W CB -0.941 28.531 29.460 0.020 0.000 1.126 164 W HN -0.012 nan 8.180 nan 0.000 0.652 165 V N 3.000 122.414 119.914 -0.834 0.000 2.614 165 V HA 0.227 4.381 4.120 0.057 0.000 0.291 165 V C 0.207 176.149 176.094 -0.253 0.000 1.049 165 V CA 0.474 62.324 62.300 -0.750 0.000 1.038 165 V CB 1.106 32.495 31.823 -0.724 0.000 0.980 165 V HN -0.045 nan 8.190 nan 0.000 0.481 166 T N 6.170 120.633 114.554 -0.151 0.000 2.864 166 T HA 0.361 4.746 4.350 0.057 0.000 0.299 166 T C -2.590 172.081 174.700 -0.048 0.000 1.011 166 T CA -1.061 61.000 62.100 -0.065 0.000 0.975 166 T CB 1.498 70.358 68.868 -0.014 0.000 0.962 166 T HN 0.454 nan 8.240 nan 0.000 0.448 167 P HA 0.029 nan 4.420 nan 0.000 0.258 167 P C 0.714 178.003 177.300 -0.018 0.000 1.172 167 P CA -0.074 63.009 63.100 -0.030 0.000 0.762 167 P CB 0.017 31.691 31.700 -0.044 0.000 0.764 168 C N 3.104 122.400 119.300 -0.007 0.000 3.183 168 C HA 0.491 4.986 4.460 0.057 0.000 0.285 168 C C 0.738 175.722 174.990 -0.010 0.000 1.313 168 C CA -0.666 58.350 59.018 -0.003 0.000 1.711 168 C CB -1.513 26.235 27.740 0.013 0.000 2.135 168 C HN 0.548 nan 8.230 nan 0.000 0.651 169 I N 0.005 120.566 120.570 -0.015 0.000 2.647 169 I HA 0.746 4.951 4.170 0.057 0.000 0.295 169 I C -0.316 175.787 176.117 -0.023 0.000 1.078 169 I CA -0.434 60.854 61.300 -0.019 0.000 1.048 169 I CB 2.210 40.197 38.000 -0.022 0.000 1.239 169 I HN 0.101 nan 8.210 nan 0.000 0.421 170 S N 3.744 119.431 115.700 -0.021 0.000 2.654 170 S HA 0.675 5.180 4.470 0.057 0.000 0.283 170 S C 1.212 175.802 174.600 -0.016 0.000 1.180 170 S CA -0.200 57.987 58.200 -0.021 0.000 1.021 170 S CB 1.786 64.974 63.200 -0.021 0.000 1.018 170 S HN 1.053 nan 8.310 nan 0.000 0.532 171 A N 1.617 124.429 122.820 -0.013 0.000 1.997 171 A HA -0.207 4.148 4.320 0.057 0.000 0.221 171 A C 2.044 179.650 177.584 0.037 0.000 1.172 171 A CA 2.024 54.060 52.037 -0.001 0.000 0.645 171 A CB -1.004 17.995 19.000 -0.002 0.000 0.813 171 A HN 0.985 nan 8.150 nan 0.000 0.454 172 K N -1.209 119.212 120.400 0.035 0.000 2.459 172 K HA 0.012 4.366 4.320 0.057 0.000 0.193 172 K C -0.103 176.526 176.600 0.047 0.000 1.030 172 K CA 1.039 57.365 56.287 0.065 0.000 1.026 172 K CB 0.051 32.542 32.500 -0.015 0.000 0.809 172 K HN 0.257 nan 8.250 nan 0.000 0.504 173 D N 1.053 121.471 120.400 0.031 0.000 2.340 173 D HA 0.139 4.813 4.640 0.057 0.000 0.217 173 D C 0.093 176.428 176.300 0.059 0.000 1.081 173 D CA 0.182 54.198 54.000 0.027 0.000 0.842 173 D CB 0.466 41.266 40.800 -0.001 0.000 0.934 173 D HN 0.339 nan 8.370 nan 0.000 0.511 174 I N 0.261 120.869 120.570 0.063 0.000 2.689 174 I HA 0.337 4.542 4.170 0.057 0.000 0.299 174 I C -1.591 174.531 176.117 0.008 0.000 1.059 174 I CA -0.811 60.489 61.300 -0.001 0.000 1.055 174 I CB 2.439 40.339 38.000 -0.167 0.000 1.243 174 I HN -0.414 nan 8.210 nan 0.000 0.425 175 V N 6.672 126.587 119.914 0.002 0.000 2.577 175 V HA 0.408 4.562 4.120 0.057 0.000 0.303 175 V C -1.221 174.915 176.094 0.071 0.000 1.042 175 V CA -0.512 61.821 62.300 0.056 0.000 0.872 175 V CB 1.725 33.659 31.823 0.185 0.000 0.998 175 V HN 0.534 nan 8.190 nan 0.000 0.423 176 Y N 4.538 124.962 120.300 0.207 0.000 2.334 176 Y HA 0.706 5.290 4.550 0.056 0.000 0.328 176 Y C 0.246 176.302 175.900 0.260 0.000 1.130 176 Y CA -0.824 57.415 58.100 0.231 0.000 1.163 176 Y CB 1.513 40.071 38.460 0.163 0.000 1.207 176 Y HN 0.416 nan 8.280 nan 0.000 0.471 177 I N 1.488 122.285 120.570 0.378 0.000 2.512 177 I HA 0.456 4.660 4.170 0.057 0.000 0.287 177 I C 0.397 176.601 176.117 0.145 0.000 1.069 177 I CA -0.461 60.983 61.300 0.241 0.000 1.056 177 I CB 2.041 40.100 38.000 0.099 0.000 1.229 177 I HN 0.802 nan 8.210 nan 0.000 0.429 178 G N 5.107 113.985 108.800 0.130 0.000 2.184 178 G HA2 -0.175 3.820 3.960 0.057 0.000 0.206 178 G HA3 -0.175 3.820 3.960 0.057 0.000 0.206 178 G C 0.145 175.058 174.900 0.022 0.000 0.995 178 G CA -0.702 44.434 45.100 0.061 0.000 0.651 178 G HN 0.465 nan 8.290 nan 0.000 0.511 179 L N 0.577 121.812 121.223 0.020 0.000 2.559 179 L HA 0.305 4.679 4.340 0.057 0.000 0.282 179 L C 1.691 178.508 176.870 -0.089 0.000 1.232 179 L CA 1.373 56.165 54.840 -0.081 0.000 0.885 179 L CB 0.290 42.256 42.059 -0.154 0.000 1.131 179 L HN 0.580 nan 8.230 nan 0.000 0.498 180 R N 0.480 120.894 120.500 -0.142 0.000 2.395 180 R HA 0.136 4.511 4.340 0.057 0.000 0.280 180 R C -0.765 175.459 176.300 -0.126 0.000 0.742 180 R CA -0.319 55.714 56.100 -0.111 0.000 0.969 180 R CB 0.180 30.436 30.300 -0.074 0.000 1.679 180 R HN 0.568 nan 8.270 nan 0.000 0.480 181 D N 1.211 121.513 120.400 -0.163 0.000 2.978 181 D HA 0.196 4.870 4.640 0.057 0.000 0.268 181 D C -1.347 174.956 176.300 0.004 0.000 1.252 181 D CA -0.162 53.793 54.000 -0.074 0.000 0.771 181 D CB 1.471 42.232 40.800 -0.065 0.000 1.361 181 D HN 0.064 nan 8.370 nan 0.000 0.558 182 V N 1.832 121.710 119.914 -0.061 0.000 2.394 182 V HA 0.388 4.542 4.120 0.057 0.000 0.282 182 V C 0.427 176.495 176.094 -0.043 0.000 1.031 182 V CA -0.866 61.395 62.300 -0.066 0.000 0.881 182 V CB 1.589 33.331 31.823 -0.135 0.000 0.982 182 V HN 0.261 nan 8.190 nan 0.000 0.451 183 D N 5.894 126.283 120.400 -0.020 0.000 2.362 183 D HA 0.183 4.858 4.640 0.057 0.000 0.242 183 D C -1.463 174.838 176.300 0.002 0.000 1.132 183 D CA -1.572 52.421 54.000 -0.013 0.000 0.907 183 D CB 1.271 42.063 40.800 -0.012 0.000 1.195 183 D HN 0.239 nan 8.370 nan 0.000 0.429 184 P HA -0.133 nan 4.420 nan 0.000 0.216 184 P C 1.387 178.734 177.300 0.080 0.000 1.153 184 P CA 1.543 64.664 63.100 0.035 0.000 0.858 184 P CB 0.196 31.899 31.700 0.005 0.000 0.789 185 G N -0.211 108.610 108.800 0.035 0.000 2.418 185 G HA2 -0.241 3.753 3.960 0.057 0.000 0.217 185 G HA3 -0.241 3.753 3.960 0.057 0.000 0.217 185 G C 1.434 176.382 174.900 0.079 0.000 1.158 185 G CA 0.599 45.723 45.100 0.041 0.000 0.771 185 G HN 0.290 nan 8.290 nan 0.000 0.545 186 E N -0.601 119.617 120.200 0.031 0.000 2.110 186 E HA -0.142 4.243 4.350 0.057 0.000 0.193 186 E C 2.135 178.734 176.600 -0.001 0.000 0.988 186 E CA 0.668 57.062 56.400 -0.009 0.000 0.804 186 E CB -0.280 29.384 29.700 -0.059 0.000 0.745 186 E HN 0.580 nan 8.360 nan 0.000 0.458 187 H N -0.310 118.723 119.070 -0.062 0.000 2.357 187 H HA -0.163 4.427 4.556 0.057 0.000 0.301 187 H C 2.027 177.341 175.328 -0.024 0.000 1.082 187 H CA 1.456 57.452 56.048 -0.086 0.000 1.342 187 H CB 0.000 29.718 29.762 -0.075 0.000 1.389 187 H HN 0.228 nan 8.280 nan 0.000 0.511 188 Y N 1.288 121.547 120.300 -0.069 0.000 2.181 188 Y HA -0.191 4.393 4.550 0.057 0.000 0.288 188 Y C 2.486 178.316 175.900 -0.116 0.000 1.146 188 Y CA 1.714 59.756 58.100 -0.097 0.000 1.164 188 Y CB -0.490 37.951 38.460 -0.031 0.000 0.982 188 Y HN 0.121 nan 8.280 nan 0.000 0.515 189 I N 0.669 121.228 120.570 -0.019 0.000 2.179 189 I HA -0.305 3.900 4.170 0.057 0.000 0.242 189 I C 2.452 178.475 176.117 -0.157 0.000 1.088 189 I CA 1.905 63.153 61.300 -0.086 0.000 1.357 189 I CB -0.532 37.469 38.000 0.001 0.000 1.051 189 I HN 0.394 nan 8.210 nan 0.000 0.409 190 I N -1.445 119.032 120.570 -0.157 0.000 2.546 190 I HA -0.156 4.049 4.170 0.057 0.000 0.255 190 I C 2.248 178.284 176.117 -0.134 0.000 1.163 190 I CA 1.248 62.482 61.300 -0.110 0.000 1.457 190 I CB -0.440 37.493 38.000 -0.111 0.000 1.092 190 I HN 0.049 nan 8.210 nan 0.000 0.434 191 K N 1.363 121.599 120.400 -0.274 0.000 2.076 191 K HA 0.015 4.370 4.320 0.057 0.000 0.204 191 K C 2.161 178.611 176.600 -0.249 0.000 1.051 191 K CA 1.674 57.804 56.287 -0.262 0.000 0.949 191 K CB -0.834 31.432 32.500 -0.389 0.000 0.726 191 K HN 0.344 nan 8.250 nan 0.000 0.443 192 T N 2.005 116.337 114.554 -0.369 0.000 2.737 192 T HA -0.076 4.309 4.350 0.057 0.000 0.265 192 T C 1.711 176.294 174.700 -0.195 0.000 1.038 192 T CA 0.968 62.856 62.100 -0.354 0.000 1.144 192 T CB -0.085 68.435 68.868 -0.580 0.000 0.866 192 T HN -0.051 nan 8.240 nan 0.000 0.434 193 L N 0.378 121.508 121.223 -0.155 0.000 2.492 193 L HA 0.327 4.702 4.340 0.057 0.000 0.223 193 L C 1.752 178.590 176.870 -0.053 0.000 1.132 193 L CA 0.687 55.476 54.840 -0.084 0.000 0.850 193 L CB -0.982 41.041 42.059 -0.060 0.000 0.966 193 L HN 0.489 nan 8.230 nan 0.000 0.454 194 G N 0.466 109.231 108.800 -0.059 0.000 2.272 194 G HA2 -0.286 3.709 3.960 0.057 0.000 0.280 194 G HA3 -0.286 3.709 3.960 0.057 0.000 0.280 194 G C 0.246 175.148 174.900 0.003 0.000 1.067 194 G CA 0.038 45.119 45.100 -0.033 0.000 0.902 194 G HN 0.282 nan 8.290 nan 0.000 0.500 195 I N -0.189 120.402 120.570 0.035 0.000 2.474 195 I HA 0.258 4.463 4.170 0.057 0.000 0.287 195 I C 0.843 176.997 176.117 0.063 0.000 1.048 195 I CA -0.757 60.587 61.300 0.072 0.000 1.383 195 I CB 1.066 39.137 38.000 0.118 0.000 1.412 195 I HN 0.057 nan 8.210 nan 0.000 0.531 196 K N 7.087 127.442 120.400 -0.074 0.000 2.368 196 K HA 0.215 4.570 4.320 0.057 0.000 0.282 196 K C -1.231 175.290 176.600 -0.131 0.000 1.035 196 K CA 0.270 56.346 56.287 -0.352 0.000 0.973 196 K CB 0.246 32.259 32.500 -0.812 0.000 0.957 196 K HN 0.435 nan 8.250 nan 0.000 0.474 197 Y N 1.160 121.280 120.300 -0.299 0.000 2.581 197 Y HA 0.597 5.180 4.550 0.054 0.000 0.337 197 Y C -1.587 174.070 175.900 -0.406 0.000 1.108 197 Y CA -1.609 56.411 58.100 -0.134 0.000 1.033 197 Y CB 0.928 39.406 38.460 0.029 0.000 1.318 197 Y HN 0.309 nan 8.280 nan 0.000 0.459 198 F N 2.547 122.623 119.950 0.210 0.000 2.532 198 F HA 0.529 5.090 4.527 0.058 0.000 0.365 198 F C 0.440 176.350 175.800 0.184 0.000 1.112 198 F CA -0.654 57.416 58.000 0.117 0.000 1.082 198 F CB 1.542 40.557 39.000 0.026 0.000 1.319 198 F HN 0.741 nan 8.300 nan 0.000 0.457 199 S N 2.488 118.396 115.700 0.347 0.000 2.641 199 S HA 0.219 4.723 4.470 0.057 0.000 0.261 199 S C 1.488 176.175 174.600 0.146 0.000 1.257 199 S CA -0.771 57.543 58.200 0.189 0.000 0.983 199 S CB 0.771 64.041 63.200 0.116 0.000 0.990 199 S HN 0.498 nan 8.310 nan 0.000 0.572 200 M N 0.893 120.540 119.600 0.079 0.000 2.202 200 M HA -0.081 4.434 4.480 0.057 0.000 0.262 200 M C 2.201 178.542 176.300 0.068 0.000 1.063 200 M CA 1.589 56.928 55.300 0.064 0.000 1.097 200 M CB -2.422 30.199 32.600 0.035 0.000 1.382 200 M HN 0.840 nan 8.290 nan 0.000 0.413 201 T N 0.324 114.920 114.554 0.069 0.000 2.684 201 T HA -0.156 4.228 4.350 0.057 0.000 0.267 201 T C 1.711 176.458 174.700 0.079 0.000 1.036 201 T CA 1.593 63.731 62.100 0.063 0.000 1.148 201 T CB -0.110 68.794 68.868 0.060 0.000 0.863 201 T HN 0.320 nan 8.240 nan 0.000 0.436 202 E N 0.504 120.775 120.200 0.118 0.000 2.150 202 E HA -0.023 4.361 4.350 0.057 0.000 0.193 202 E C 2.278 178.971 176.600 0.155 0.000 0.985 202 E CA 0.387 56.877 56.400 0.151 0.000 0.814 202 E CB -0.463 29.370 29.700 0.221 0.000 0.752 202 E HN 0.262 nan 8.360 nan 0.000 0.466 203 V N 1.453 121.444 119.914 0.129 0.000 2.427 203 V HA -0.215 3.939 4.120 0.057 0.000 0.248 203 V C 1.415 177.530 176.094 0.034 0.000 1.051 203 V CA 1.811 64.149 62.300 0.064 0.000 1.048 203 V CB -0.402 31.450 31.823 0.049 0.000 0.666 203 V HN 0.208 nan 8.190 nan 0.000 0.456 204 D N -0.069 120.356 120.400 0.041 0.000 2.117 204 D HA -0.143 4.532 4.640 0.057 0.000 0.198 204 D C 2.186 178.499 176.300 0.022 0.000 0.982 204 D CA 1.099 55.115 54.000 0.026 0.000 0.828 204 D CB -0.210 40.607 40.800 0.028 0.000 0.967 204 D HN 0.302 nan 8.370 nan 0.000 0.464 205 K N 0.789 121.209 120.400 0.034 0.000 2.001 205 K HA -0.068 4.286 4.320 0.057 0.000 0.208 205 K C 2.207 178.820 176.600 0.023 0.000 1.048 205 K CA 0.734 57.039 56.287 0.028 0.000 0.932 205 K CB -0.234 32.287 32.500 0.036 0.000 0.715 205 K HN 0.169 nan 8.250 nan 0.000 0.437 206 L N -0.390 120.853 121.223 0.033 0.000 2.162 206 L HA 0.124 4.498 4.340 0.057 0.000 0.205 206 L C 0.959 177.815 176.870 -0.024 0.000 1.086 206 L CA 0.463 55.313 54.840 0.016 0.000 0.778 206 L CB -0.264 41.822 42.059 0.045 0.000 0.928 206 L HN 0.473 nan 8.230 nan 0.000 0.446 207 G N -0.016 108.762 108.800 -0.037 0.000 2.712 207 G HA2 -0.212 3.782 3.960 0.057 0.000 0.686 207 G HA3 -0.212 3.782 3.960 0.057 0.000 0.686 207 G C -0.045 174.783 174.900 -0.121 0.000 1.181 207 G CA -0.298 44.755 45.100 -0.078 0.000 0.762 207 G HN -0.008 nan 8.290 nan 0.000 0.641 208 I N 2.116 122.589 120.570 -0.163 0.000 2.454 208 I HA 0.084 4.289 4.170 0.057 0.000 0.254 208 I C 2.523 178.518 176.117 -0.205 0.000 1.156 208 I CA 2.931 64.123 61.300 -0.180 0.000 1.433 208 I CB -0.503 37.398 38.000 -0.165 0.000 1.082 208 I HN 0.912 nan 8.210 nan 0.000 0.432 209 G N -0.136 108.485 108.800 -0.298 0.000 2.433 209 G HA2 -0.328 3.667 3.960 0.057 0.000 0.216 209 G HA3 -0.328 3.667 3.960 0.057 0.000 0.216 209 G C 1.758 176.621 174.900 -0.061 0.000 1.186 209 G CA 0.940 45.930 45.100 -0.184 0.000 0.779 209 G HN 0.278 nan 8.290 nan 0.000 0.543 210 K N 0.065 120.411 120.400 -0.092 0.000 2.148 210 K HA 0.070 4.425 4.320 0.057 0.000 0.204 210 K C 2.541 179.040 176.600 -0.167 0.000 1.050 210 K CA 0.630 56.871 56.287 -0.076 0.000 0.942 210 K CB -0.507 31.969 32.500 -0.041 0.000 0.724 210 K HN 0.175 nan 8.250 nan 0.000 0.446 211 V N 0.600 120.348 119.914 -0.277 0.000 2.295 211 V HA -0.277 3.878 4.120 0.057 0.000 0.246 211 V C 2.225 177.915 176.094 -0.672 0.000 1.049 211 V CA 1.639 63.546 62.300 -0.654 0.000 1.024 211 V CB -0.405 31.063 31.823 -0.592 0.000 0.648 211 V HN 0.344 nan 8.190 nan 0.000 0.447 212 M N -0.584 118.772 119.600 -0.407 0.000 2.229 212 M HA -0.121 4.394 4.480 0.057 0.000 0.264 212 M C 2.132 178.110 176.300 -0.536 0.000 1.063 212 M CA 1.478 56.455 55.300 -0.537 0.000 1.114 212 M CB -1.232 31.177 32.600 -0.318 0.000 1.387 212 M HN 0.550 nan 8.290 nan 0.000 0.420 213 E N 0.704 120.777 120.200 -0.212 0.000 2.051 213 E HA -0.199 4.185 4.350 0.057 0.000 0.192 213 E C 1.692 178.283 176.600 -0.015 0.000 0.991 213 E CA 1.327 57.703 56.400 -0.040 0.000 0.799 213 E CB 0.080 29.790 29.700 0.017 0.000 0.748 213 E HN 0.569 nan 8.360 nan 0.000 0.449 214 E N -0.366 119.800 120.200 -0.057 0.000 2.152 214 E HA -0.133 4.252 4.350 0.057 0.000 0.192 214 E C 2.194 178.880 176.600 0.145 0.000 0.983 214 E CA 1.499 57.949 56.400 0.083 0.000 0.818 214 E CB -0.004 29.811 29.700 0.191 0.000 0.758 214 E HN 0.457 nan 8.360 nan 0.000 0.467 215 T N -1.051 113.468 114.554 -0.059 0.000 2.857 215 T HA -0.088 4.296 4.350 0.057 0.000 0.266 215 T C 1.642 176.465 174.700 0.204 0.000 1.048 215 T CA 0.565 62.709 62.100 0.075 0.000 1.139 215 T CB -0.249 68.535 68.868 -0.139 0.000 0.874 215 T HN -0.040 nan 8.240 nan 0.000 0.455 216 F N 2.902 122.908 119.950 0.092 0.000 2.206 216 F HA 0.104 4.668 4.527 0.062 0.000 0.298 216 F C 3.077 178.925 175.800 0.081 0.000 1.090 216 F CA 0.437 58.479 58.000 0.070 0.000 1.323 216 F CB -1.132 37.884 39.000 0.027 0.000 1.028 216 F HN 0.401 nan 8.300 nan 0.000 0.492 217 S N -0.849 115.021 115.700 0.283 0.000 2.387 217 S HA -0.247 4.257 4.470 0.057 0.000 0.226 217 S C 2.029 176.741 174.600 0.186 0.000 1.026 217 S CA 0.841 59.155 58.200 0.190 0.000 0.972 217 S CB -1.407 61.886 63.200 0.154 0.000 0.814 217 S HN 0.431 nan 8.310 nan 0.000 0.477 218 Y N 2.206 122.573 120.300 0.113 0.000 2.145 218 Y HA 0.092 4.678 4.550 0.059 0.000 0.286 218 Y C 1.958 177.906 175.900 0.080 0.000 1.145 218 Y CA 1.489 59.641 58.100 0.087 0.000 1.148 218 Y CB -0.303 38.217 38.460 0.100 0.000 0.981 218 Y HN 0.212 nan 8.280 nan 0.000 0.507 219 L N -0.718 120.594 121.223 0.149 0.000 2.249 219 L HA -0.018 4.356 4.340 0.057 0.000 0.207 219 L C 1.327 178.205 176.870 0.014 0.000 1.090 219 L CA 0.572 55.438 54.840 0.042 0.000 0.802 219 L CB -0.076 42.099 42.059 0.194 0.000 0.947 219 L HN 0.193 nan 8.230 nan 0.000 0.453 220 L N -0.985 120.276 121.223 0.063 0.000 2.910 220 L HA 0.266 4.641 4.340 0.057 0.000 0.252 220 L C 2.034 178.907 176.870 0.005 0.000 1.195 220 L CA -0.121 54.728 54.840 0.016 0.000 1.003 220 L CB -0.001 42.057 42.059 -0.002 0.000 1.328 220 L HN 0.096 nan 8.230 nan 0.000 0.540 221 G N 0.642 109.444 108.800 0.003 0.000 2.453 221 G HA2 -0.191 3.803 3.960 0.057 0.000 0.215 221 G HA3 -0.191 3.803 3.960 0.057 0.000 0.215 221 G C 1.664 176.553 174.900 -0.018 0.000 1.201 221 G CA 0.390 45.490 45.100 0.000 0.000 0.784 221 G HN 0.222 nan 8.290 nan 0.000 0.545 222 R N -0.226 120.252 120.500 -0.038 0.000 2.096 222 R HA 0.020 4.394 4.340 0.057 0.000 0.229 222 R C 0.310 176.594 176.300 -0.028 0.000 1.134 222 R CA 1.260 57.338 56.100 -0.036 0.000 0.917 222 R CB -0.157 30.113 30.300 -0.049 0.000 0.832 222 R HN 0.187 nan 8.270 nan 0.000 0.430 223 K N 0.198 120.580 120.400 -0.031 0.000 2.495 223 K HA 0.338 4.693 4.320 0.057 0.000 0.268 223 K C -0.943 175.639 176.600 -0.030 0.000 1.008 223 K CA -0.975 55.296 56.287 -0.026 0.000 0.882 223 K CB 1.372 33.858 32.500 -0.022 0.000 1.443 223 K HN -0.204 nan 8.250 nan 0.000 0.447 224 K N 1.358 121.738 120.400 -0.032 0.000 2.126 224 K HA 0.450 4.805 4.320 0.057 0.000 0.257 224 K C -0.004 176.577 176.600 -0.033 0.000 1.007 224 K CA -0.305 55.957 56.287 -0.043 0.000 0.928 224 K CB 0.657 33.126 32.500 -0.051 0.000 1.013 224 K HN 0.702 nan 8.250 nan 0.000 0.473 225 R N -0.751 119.726 120.500 -0.039 0.000 2.765 225 R HA 0.349 4.723 4.340 0.057 0.000 0.277 225 R C -3.052 173.223 176.300 -0.042 0.000 1.028 225 R CA -1.821 54.262 56.100 -0.029 0.000 0.860 225 R CB -0.212 30.078 30.300 -0.017 0.000 1.270 225 R HN 0.256 nan 8.270 nan 0.000 0.484 226 P HA 0.083 nan 4.420 nan 0.000 0.264 226 P C -0.661 176.631 177.300 -0.013 0.000 1.183 226 P CA 0.240 63.295 63.100 -0.075 0.000 0.763 226 P CB 0.392 31.989 31.700 -0.171 0.000 0.807 227 I N 2.832 123.420 120.570 0.031 0.000 2.377 227 I HA 0.288 4.493 4.170 0.057 0.000 0.293 227 I C 0.248 176.473 176.117 0.180 0.000 0.987 227 I CA -0.595 60.756 61.300 0.086 0.000 1.185 227 I CB 1.260 39.290 38.000 0.049 0.000 1.341 227 I HN 0.424 nan 8.210 nan 0.000 0.455 228 H N 6.199 125.350 119.070 0.136 0.000 2.587 228 H HA 0.471 5.061 4.556 0.057 0.000 0.325 228 H C -1.394 174.027 175.328 0.155 0.000 1.012 228 H CA -0.739 55.431 56.048 0.202 0.000 1.213 228 H CB 1.378 31.285 29.762 0.242 0.000 1.431 228 H HN 0.420 nan 8.280 nan 0.000 0.492 229 L N 4.685 125.883 121.223 -0.042 0.000 2.265 229 L HA 0.402 4.776 4.340 0.057 0.000 0.289 229 L C -0.645 176.243 176.870 0.030 0.000 1.033 229 L CA 0.034 54.906 54.840 0.053 0.000 0.814 229 L CB 1.269 43.348 42.059 0.033 0.000 1.203 229 L HN 0.556 nan 8.230 nan 0.000 0.423 230 S N 5.418 121.180 115.700 0.104 0.000 2.474 230 S HA 0.435 4.940 4.470 0.057 0.000 0.320 230 S C -0.878 173.615 174.600 -0.178 0.000 1.067 230 S CA -0.415 57.770 58.200 -0.024 0.000 1.127 230 S CB -0.219 62.874 63.200 -0.178 0.000 0.971 230 S HN 0.433 nan 8.310 nan 0.000 0.472 231 F N 4.470 124.300 119.950 -0.200 0.000 2.371 231 F HA 0.368 4.925 4.527 0.050 0.000 0.363 231 F C 0.176 175.814 175.800 -0.270 0.000 1.122 231 F CA -1.208 56.679 58.000 -0.188 0.000 1.129 231 F CB 0.794 39.724 39.000 -0.117 0.000 1.173 231 F HN 0.418 nan 8.300 nan 0.000 0.489 232 D N 5.035 125.359 120.400 -0.126 0.000 2.317 232 D HA 0.104 4.779 4.640 0.057 0.000 0.234 232 D C 1.066 177.475 176.300 0.183 0.000 1.112 232 D CA -0.042 53.901 54.000 -0.094 0.000 0.840 232 D CB 1.678 42.447 40.800 -0.053 0.000 1.078 232 D HN 0.404 nan 8.370 nan 0.000 0.486 233 V N 3.578 123.627 119.914 0.225 0.000 2.636 233 V HA -0.288 3.867 4.120 0.057 0.000 0.258 233 V C 1.552 177.779 176.094 0.222 0.000 1.092 233 V CA 2.287 64.741 62.300 0.256 0.000 1.110 233 V CB -0.597 31.306 31.823 0.134 0.000 0.685 233 V HN 0.672 nan 8.190 nan 0.000 0.481 234 D N -0.354 120.151 120.400 0.175 0.000 2.336 234 D HA 0.053 4.727 4.640 0.057 0.000 0.229 234 D C 1.850 178.226 176.300 0.127 0.000 1.061 234 D CA 0.852 54.949 54.000 0.162 0.000 0.875 234 D CB -0.264 40.647 40.800 0.186 0.000 0.904 234 D HN 0.305 nan 8.370 nan 0.000 0.525 235 G N 0.195 109.067 108.800 0.121 0.000 2.421 235 G HA2 0.003 3.997 3.960 0.057 0.000 0.217 235 G HA3 0.003 3.997 3.960 0.057 0.000 0.217 235 G C 0.785 175.748 174.900 0.106 0.000 1.143 235 G CA 0.044 45.172 45.100 0.047 0.000 0.784 235 G HN 0.282 nan 8.290 nan 0.000 0.541 236 L N 0.543 121.884 121.223 0.196 0.000 2.439 236 L HA 0.272 4.647 4.340 0.057 0.000 0.261 236 L C 0.054 177.077 176.870 0.255 0.000 1.153 236 L CA -0.800 54.185 54.840 0.240 0.000 0.808 236 L CB 0.973 43.209 42.059 0.295 0.000 1.126 236 L HN 0.076 nan 8.230 nan 0.000 0.460 237 D N 1.595 122.198 120.400 0.338 0.000 2.423 237 D HA 0.024 4.698 4.640 0.057 0.000 0.238 237 D C -1.664 174.730 176.300 0.157 0.000 1.142 237 D CA -0.849 53.294 54.000 0.239 0.000 0.884 237 D CB 1.149 42.106 40.800 0.262 0.000 1.199 237 D HN 0.234 nan 8.370 nan 0.000 0.438 238 P HA -0.163 nan 4.420 nan 0.000 0.220 238 P C 1.051 178.306 177.300 -0.076 0.000 1.144 238 P CA 0.569 63.679 63.100 0.015 0.000 0.800 238 P CB 0.212 31.916 31.700 0.008 0.000 0.772 239 V N -2.225 117.547 119.914 -0.235 0.000 2.759 239 V HA -0.176 3.979 4.120 0.057 0.000 0.256 239 V C 1.659 177.424 176.094 -0.549 0.000 1.080 239 V CA 1.691 63.714 62.300 -0.462 0.000 1.101 239 V CB -1.062 30.324 31.823 -0.729 0.000 0.698 239 V HN 0.050 nan 8.190 nan 0.000 0.477 240 F N 0.136 120.115 119.950 0.049 0.000 2.500 240 F HA 0.127 4.663 4.527 0.014 0.000 0.285 240 F C 1.544 177.384 175.800 0.067 0.000 1.088 240 F CA 0.878 58.915 58.000 0.061 0.000 1.432 240 F CB -0.305 38.771 39.000 0.126 0.000 1.131 240 F HN 0.156 nan 8.300 nan 0.000 0.582 241 T N -1.683 113.004 114.554 0.222 0.000 3.504 241 T HA 0.271 4.656 4.350 0.057 0.000 0.286 241 T C -2.007 172.753 174.700 0.101 0.000 1.530 241 T CA -1.634 60.561 62.100 0.159 0.000 1.652 241 T CB 0.754 69.733 68.868 0.186 0.000 0.895 241 T HN -0.111 nan 8.240 nan 0.000 0.674 242 P HA 0.035 nan 4.420 nan 0.000 0.220 242 P C 0.800 178.128 177.300 0.046 0.000 1.148 242 P CA 0.513 63.635 63.100 0.038 0.000 0.803 242 P CB -0.057 31.648 31.700 0.008 0.000 0.782 243 A N 0.891 123.741 122.820 0.050 0.000 3.063 243 A HA 0.396 4.750 4.320 0.057 0.000 0.263 243 A C 0.219 177.840 177.584 0.061 0.000 1.736 243 A CA 0.103 52.169 52.037 0.048 0.000 1.408 243 A CB -1.250 17.774 19.000 0.040 0.000 1.108 243 A HN 0.268 nan 8.150 nan 0.000 0.621 244 T N -2.652 111.944 114.554 0.070 0.000 2.896 244 T HA 0.556 4.940 4.350 0.057 0.000 0.297 244 T C 1.133 175.885 174.700 0.087 0.000 1.108 244 T CA -0.035 62.117 62.100 0.087 0.000 1.004 244 T CB 1.584 70.518 68.868 0.111 0.000 1.159 244 T HN 0.353 nan 8.240 nan 0.000 0.499 245 G N 0.303 109.163 108.800 0.100 0.000 2.448 245 G HA2 0.182 4.176 3.960 0.057 0.000 0.218 245 G HA3 0.182 4.176 3.960 0.057 0.000 0.218 245 G C 0.438 175.403 174.900 0.109 0.000 1.135 245 G CA 0.329 45.487 45.100 0.097 0.000 0.784 245 G HN 0.771 nan 8.290 nan 0.000 0.543 246 T N 2.428 117.063 114.554 0.135 0.000 3.542 246 T HA 0.344 4.728 4.350 0.057 0.000 0.276 246 T C -2.838 171.977 174.700 0.193 0.000 1.412 246 T CA -0.912 61.275 62.100 0.146 0.000 1.664 246 T CB 2.081 71.010 68.868 0.101 0.000 0.863 246 T HN 0.063 nan 8.240 nan 0.000 0.661 247 P HA 0.388 nan 4.420 nan 0.000 0.276 247 P C -0.738 176.620 177.300 0.097 0.000 1.230 247 P CA -0.274 62.894 63.100 0.112 0.000 0.776 247 P CB 1.282 33.029 31.700 0.078 0.000 0.888 248 V N 3.939 123.898 119.914 0.075 0.000 2.531 248 V HA 0.203 4.358 4.120 0.057 0.000 0.301 248 V C 0.778 176.889 176.094 0.028 0.000 1.034 248 V CA -1.062 61.262 62.300 0.040 0.000 0.865 248 V CB 1.798 33.617 31.823 -0.007 0.000 0.995 248 V HN 0.515 nan 8.190 nan 0.000 0.424 249 V N 1.679 121.606 119.914 0.022 0.000 2.963 249 V HA 0.727 4.881 4.120 0.057 0.000 0.306 249 V C 1.156 177.262 176.094 0.021 0.000 1.077 249 V CA 0.628 62.940 62.300 0.019 0.000 1.124 249 V CB 0.489 32.318 31.823 0.011 0.000 0.987 249 V HN 1.996 nan 8.190 nan 0.000 0.487 250 G N 1.799 110.619 108.800 0.033 0.000 2.212 250 G HA2 0.019 4.013 3.960 0.057 0.000 0.255 250 G HA3 0.019 4.013 3.960 0.057 0.000 0.255 250 G C 0.383 175.316 174.900 0.055 0.000 1.062 250 G CA 0.159 45.284 45.100 0.041 0.000 0.815 250 G HN 1.794 nan 8.290 nan 0.000 0.497 251 G N -1.226 107.625 108.800 0.085 0.000 2.532 251 G HA2 0.712 4.707 3.960 0.057 0.000 0.291 251 G HA3 0.712 4.707 3.960 0.057 0.000 0.291 251 G C 0.551 175.529 174.900 0.130 0.000 1.349 251 G CA -1.098 44.060 45.100 0.098 0.000 1.038 251 G HN 0.687 nan 8.290 nan 0.000 0.518 252 L N 0.621 121.914 121.223 0.116 0.000 2.483 252 L HA 0.232 4.606 4.340 0.057 0.000 0.275 252 L C 1.357 178.291 176.870 0.107 0.000 1.220 252 L CA -0.393 54.502 54.840 0.091 0.000 0.833 252 L CB 0.775 42.875 42.059 0.069 0.000 1.102 252 L HN 0.645 nan 8.230 nan 0.000 0.490 253 S N 0.863 116.565 115.700 0.003 0.000 2.681 253 S HA 0.095 4.599 4.470 0.057 0.000 0.270 253 S C 0.754 175.081 174.600 -0.455 0.000 1.209 253 S CA -0.449 57.616 58.200 -0.226 0.000 0.988 253 S CB 0.574 63.709 63.200 -0.109 0.000 1.006 253 S HN 0.560 nan 8.310 nan 0.000 0.558 254 Y N 1.322 120.966 120.300 -1.094 0.000 2.163 254 Y HA -0.034 4.540 4.550 0.040 0.000 0.288 254 Y C 2.596 178.321 175.900 -0.292 0.000 1.136 254 Y CA 1.708 59.397 58.100 -0.685 0.000 1.147 254 Y CB -0.386 37.665 38.460 -0.682 0.000 0.987 254 Y HN 0.678 nan 8.280 nan 0.000 0.509 255 R N 0.220 120.615 120.500 -0.175 0.000 2.083 255 R HA -0.189 4.185 4.340 0.057 0.000 0.237 255 R C 2.198 178.440 176.300 -0.098 0.000 1.137 255 R CA 2.047 58.075 56.100 -0.121 0.000 0.951 255 R CB -0.329 29.952 30.300 -0.033 0.000 0.851 255 R HN 0.494 nan 8.270 nan 0.000 0.434 256 E N -0.630 119.520 120.200 -0.083 0.000 2.106 256 E HA -0.118 4.266 4.350 0.057 0.000 0.192 256 E C 2.089 178.702 176.600 0.021 0.000 0.984 256 E CA 1.029 57.421 56.400 -0.015 0.000 0.806 256 E CB -0.155 29.532 29.700 -0.022 0.000 0.750 256 E HN 0.499 nan 8.360 nan 0.000 0.458 257 G N 1.220 109.998 108.800 -0.036 0.000 2.418 257 G HA2 -0.234 3.760 3.960 0.057 0.000 0.217 257 G HA3 -0.234 3.760 3.960 0.057 0.000 0.217 257 G C 1.560 176.435 174.900 -0.041 0.000 1.158 257 G CA 0.432 45.555 45.100 0.039 0.000 0.771 257 G HN 0.094 nan 8.290 nan 0.000 0.545 258 L N -1.138 119.968 121.223 -0.194 0.000 2.141 258 L HA -0.002 4.372 4.340 0.057 0.000 0.209 258 L C 2.542 179.371 176.870 -0.069 0.000 1.094 258 L CA 0.758 55.479 54.840 -0.199 0.000 0.763 258 L CB -0.350 41.514 42.059 -0.325 0.000 0.908 258 L HN 0.275 nan 8.230 nan 0.000 0.437 259 Y N 0.768 121.006 120.300 -0.104 0.000 2.200 259 Y HA -0.233 4.358 4.550 0.069 0.000 0.290 259 Y C 2.367 178.250 175.900 -0.028 0.000 1.137 259 Y CA 1.378 59.443 58.100 -0.058 0.000 1.163 259 Y CB -0.077 38.346 38.460 -0.063 0.000 0.988 259 Y HN 0.007 nan 8.280 nan 0.000 0.518 260 I N -0.359 120.226 120.570 0.025 0.000 2.127 260 I HA -0.381 3.824 4.170 0.057 0.000 0.241 260 I C 2.463 178.564 176.117 -0.027 0.000 1.075 260 I CA 2.174 63.470 61.300 -0.007 0.000 1.334 260 I CB -0.839 37.209 38.000 0.080 0.000 1.040 260 I HN 0.358 nan 8.210 nan 0.000 0.405 261 T N -2.023 112.526 114.554 -0.008 0.000 2.867 261 T HA -0.132 4.253 4.350 0.057 0.000 0.268 261 T C 1.604 176.271 174.700 -0.056 0.000 1.057 261 T CA 1.065 63.145 62.100 -0.033 0.000 1.136 261 T CB -0.416 68.398 68.868 -0.090 0.000 0.874 261 T HN 0.405 nan 8.240 nan 0.000 0.466 262 E N 0.805 120.941 120.200 -0.108 0.000 2.106 262 E HA -0.111 4.274 4.350 0.057 0.000 0.192 262 E C 2.467 179.034 176.600 -0.056 0.000 0.984 262 E CA 0.966 57.315 56.400 -0.085 0.000 0.806 262 E CB -0.025 29.584 29.700 -0.152 0.000 0.750 262 E HN 0.474 nan 8.360 nan 0.000 0.458 263 E N 0.592 120.692 120.200 -0.166 0.000 2.152 263 E HA -0.097 4.287 4.350 0.057 0.000 0.192 263 E C 2.104 178.792 176.600 0.147 0.000 0.983 263 E CA 0.564 56.944 56.400 -0.034 0.000 0.818 263 E CB -0.031 29.614 29.700 -0.091 0.000 0.758 263 E HN 0.348 nan 8.360 nan 0.000 0.467 264 I N 0.357 121.020 120.570 0.154 0.000 2.315 264 I HA -0.273 3.932 4.170 0.057 0.000 0.248 264 I C 2.427 178.525 176.117 -0.032 0.000 1.117 264 I CA 0.888 62.261 61.300 0.121 0.000 1.404 264 I CB -0.271 37.794 38.000 0.108 0.000 1.071 264 I HN 0.080 nan 8.210 nan 0.000 0.419 265 Y N 2.227 122.469 120.300 -0.097 0.000 2.145 265 Y HA -0.240 4.344 4.550 0.056 0.000 0.286 265 Y C 2.300 178.160 175.900 -0.067 0.000 1.145 265 Y CA 1.592 59.633 58.100 -0.099 0.000 1.148 265 Y CB -0.288 38.118 38.460 -0.091 0.000 0.981 265 Y HN -0.056 nan 8.280 nan 0.000 0.507 266 K N -0.311 119.932 120.400 -0.261 0.000 2.360 266 K HA -0.128 4.226 4.320 0.057 0.000 0.201 266 K C 1.988 178.393 176.600 -0.325 0.000 1.046 266 K CA 1.552 57.655 56.287 -0.307 0.000 0.945 266 K CB -0.271 32.183 32.500 -0.077 0.000 0.750 266 K HN 0.609 nan 8.250 nan 0.000 0.464 267 T N -3.102 111.245 114.554 -0.345 0.000 2.985 267 T HA 0.025 4.409 4.350 0.057 0.000 0.266 267 T C 1.629 176.152 174.700 -0.295 0.000 1.076 267 T CA 0.808 62.685 62.100 -0.372 0.000 1.135 267 T CB -0.139 68.409 68.868 -0.533 0.000 0.890 267 T HN 0.313 nan 8.240 nan 0.000 0.480 268 G N 1.186 109.800 108.800 -0.311 0.000 2.155 268 G HA2 -0.224 3.770 3.960 0.057 0.000 0.257 268 G HA3 -0.224 3.770 3.960 0.057 0.000 0.257 268 G C 0.560 175.375 174.900 -0.141 0.000 0.983 268 G CA 0.493 45.455 45.100 -0.231 0.000 0.676 268 G HN 0.598 nan 8.290 nan 0.000 0.528 269 L N -0.543 120.588 121.223 -0.154 0.000 2.693 269 L HA 0.426 4.800 4.340 0.057 0.000 0.235 269 L C 1.214 178.044 176.870 -0.066 0.000 1.127 269 L CA -0.639 54.137 54.840 -0.107 0.000 0.914 269 L CB 0.265 42.244 42.059 -0.133 0.000 1.193 269 L HN 0.253 nan 8.230 nan 0.000 0.502 270 L N -0.307 120.878 121.223 -0.063 0.000 2.559 270 L HA -0.037 4.337 4.340 0.057 0.000 0.274 270 L C 1.062 177.935 176.870 0.005 0.000 1.205 270 L CA 0.971 55.787 54.840 -0.040 0.000 0.907 270 L CB 1.113 43.110 42.059 -0.102 0.000 1.153 270 L HN -0.029 nan 8.230 nan 0.000 0.490 271 S N 2.263 117.984 115.700 0.035 0.000 2.670 271 S HA 0.491 4.995 4.470 0.057 0.000 0.241 271 S C 0.294 174.853 174.600 -0.068 0.000 1.077 271 S CA 0.293 58.518 58.200 0.042 0.000 0.899 271 S CB 0.170 63.447 63.200 0.129 0.000 0.835 271 S HN 0.910 nan 8.310 nan 0.000 0.481 272 G N 1.077 109.841 108.800 -0.060 0.000 2.719 272 G HA2 0.632 4.627 3.960 0.057 0.000 0.298 272 G HA3 0.632 4.627 3.960 0.057 0.000 0.298 272 G C -2.100 172.570 174.900 -0.382 0.000 1.411 272 G CA -0.420 44.521 45.100 -0.265 0.000 0.991 272 G HN 0.307 nan 8.290 nan 0.000 0.509 273 L N 1.370 122.432 121.223 -0.270 0.000 2.422 273 L HA 0.596 4.970 4.340 0.057 0.000 0.264 273 L C -1.536 175.273 176.870 -0.102 0.000 0.984 273 L CA -0.928 53.790 54.840 -0.204 0.000 0.819 273 L CB 2.552 44.565 42.059 -0.077 0.000 1.330 273 L HN 0.423 nan 8.230 nan 0.000 0.410 274 D N 5.508 125.876 120.400 -0.053 0.000 2.629 274 D HA 0.444 5.119 4.640 0.057 0.000 0.250 274 D C -0.580 175.726 176.300 0.010 0.000 1.126 274 D CA -0.197 53.818 54.000 0.025 0.000 0.852 274 D CB 2.917 43.776 40.800 0.098 0.000 1.335 274 D HN 0.210 nan 8.370 nan 0.000 0.518 275 I N 3.308 123.878 120.570 0.000 0.000 2.405 275 I HA 0.271 4.475 4.170 0.057 0.000 0.280 275 I C -0.173 175.929 176.117 -0.025 0.000 1.027 275 I CA -0.399 60.889 61.300 -0.020 0.000 1.161 275 I CB 0.545 38.521 38.000 -0.039 0.000 1.300 275 I HN 0.174 nan 8.210 nan 0.000 0.463 276 M N 4.422 123.977 119.600 -0.075 0.000 2.777 276 M HA 0.462 4.976 4.480 0.057 0.000 0.307 276 M C 0.733 177.001 176.300 -0.055 0.000 1.228 276 M CA -0.442 54.793 55.300 -0.108 0.000 0.871 276 M CB 1.112 33.508 32.600 -0.340 0.000 1.721 276 M HN 0.324 nan 8.290 nan 0.000 0.487 277 E N -0.921 119.280 120.200 0.002 0.000 2.971 277 E HA -0.121 4.263 4.350 0.057 0.000 0.278 277 E C -0.906 175.733 176.600 0.066 0.000 1.009 277 E CA 0.297 56.733 56.400 0.060 0.000 0.862 277 E CB -2.179 27.567 29.700 0.077 0.000 1.436 277 E HN 0.508 nan 8.360 nan 0.000 0.434 278 V N 2.002 121.947 119.914 0.052 0.000 2.455 278 V HA 0.194 4.349 4.120 0.057 0.000 0.273 278 V C 0.712 176.836 176.094 0.051 0.000 1.045 278 V CA -0.276 62.055 62.300 0.051 0.000 0.976 278 V CB 1.300 33.146 31.823 0.038 0.000 0.993 278 V HN 0.137 nan 8.190 nan 0.000 0.475 279 N N 7.893 126.623 118.700 0.050 0.000 2.626 279 N HA 0.341 5.116 4.740 0.057 0.000 0.249 279 N C -1.619 173.912 175.510 0.035 0.000 1.021 279 N CA -1.964 51.112 53.050 0.042 0.000 0.886 279 N CB 2.355 40.867 38.487 0.043 0.000 1.149 279 N HN 0.290 nan 8.380 nan 0.000 0.517 280 P HA -0.035 nan 4.420 nan 0.000 0.239 280 P C 0.609 177.922 177.300 0.020 0.000 1.184 280 P CA 0.874 63.989 63.100 0.025 0.000 0.760 280 P CB 0.035 31.750 31.700 0.024 0.000 0.884 281 T N -4.340 110.226 114.554 0.020 0.000 3.092 281 T HA 0.240 4.625 4.350 0.057 0.000 0.258 281 T C 1.140 175.849 174.700 0.015 0.000 1.031 281 T CA -0.120 61.989 62.100 0.015 0.000 0.925 281 T CB -0.563 68.312 68.868 0.011 0.000 1.036 281 T HN 0.041 nan 8.240 nan 0.000 0.544 282 L N 1.329 122.564 121.223 0.020 0.000 2.872 282 L HA 0.457 4.832 4.340 0.057 0.000 0.245 282 L C 1.367 178.250 176.870 0.020 0.000 1.211 282 L CA -0.744 54.109 54.840 0.021 0.000 1.013 282 L CB -0.093 41.984 42.059 0.029 0.000 1.326 282 L HN 0.374 nan 8.230 nan 0.000 0.525 283 G N -0.075 108.735 108.800 0.017 0.000 2.599 283 G HA2 0.068 4.063 3.960 0.057 0.000 0.264 283 G HA3 0.068 4.063 3.960 0.057 0.000 0.264 283 G C 0.588 175.493 174.900 0.009 0.000 1.200 283 G CA -0.272 44.836 45.100 0.014 0.000 0.896 283 G HN 0.111 nan 8.290 nan 0.000 0.536 284 K N -1.431 118.972 120.400 0.005 0.000 2.323 284 K HA 0.111 4.466 4.320 0.057 0.000 0.197 284 K C 0.673 177.273 176.600 -0.000 0.000 1.043 284 K CA 1.135 57.422 56.287 0.002 0.000 0.997 284 K CB 0.194 32.692 32.500 -0.003 0.000 0.807 284 K HN 0.652 nan 8.250 nan 0.000 0.497 285 T N -4.086 110.468 114.554 -0.000 0.000 2.816 285 T HA 0.304 4.688 4.350 0.057 0.000 0.299 285 T C -2.585 172.116 174.700 0.001 0.000 1.230 285 T CA -1.501 60.599 62.100 -0.001 0.000 1.007 285 T CB 1.646 70.511 68.868 -0.005 0.000 1.289 285 T HN -0.311 nan 8.240 nan 0.000 0.508 286 P HA -0.041 nan 4.420 nan 0.000 0.218 286 P C 1.243 178.545 177.300 0.003 0.000 1.149 286 P CA 1.210 64.312 63.100 0.003 0.000 0.817 286 P CB 0.053 31.754 31.700 0.002 0.000 0.785 287 E N 0.134 120.333 120.200 -0.000 0.000 2.216 287 E HA -0.140 4.244 4.350 0.057 0.000 0.192 287 E C 1.644 178.244 176.600 -0.000 0.000 0.988 287 E CA 1.103 57.502 56.400 -0.002 0.000 0.834 287 E CB -1.235 28.462 29.700 -0.006 0.000 0.772 287 E HN 0.241 nan 8.360 nan 0.000 0.479 288 E N 0.639 120.839 120.200 -0.001 0.000 2.150 288 E HA -0.111 4.273 4.350 0.057 0.000 0.193 288 E C 1.976 178.584 176.600 0.013 0.000 0.985 288 E CA 1.254 57.656 56.400 0.002 0.000 0.814 288 E CB 0.073 29.773 29.700 -0.000 0.000 0.752 288 E HN 0.220 nan 8.360 nan 0.000 0.466 289 V N 0.917 120.839 119.914 0.013 0.000 2.283 289 V HA -0.206 3.949 4.120 0.057 0.000 0.243 289 V C 2.339 178.445 176.094 0.020 0.000 1.039 289 V CA 2.007 64.318 62.300 0.019 0.000 1.016 289 V CB -0.693 31.139 31.823 0.015 0.000 0.650 289 V HN 0.267 nan 8.190 nan 0.000 0.449 290 T N -0.248 114.314 114.554 0.014 0.000 2.759 290 T HA -0.252 4.132 4.350 0.057 0.000 0.269 290 T C 2.034 176.745 174.700 0.018 0.000 1.042 290 T CA 1.856 63.964 62.100 0.013 0.000 1.140 290 T CB -0.287 68.586 68.868 0.007 0.000 0.864 290 T HN 0.376 nan 8.240 nan 0.000 0.455 291 R N 0.477 120.987 120.500 0.017 0.000 2.073 291 R HA -0.123 4.251 4.340 0.057 0.000 0.234 291 R C 2.360 178.691 176.300 0.052 0.000 1.134 291 R CA 1.871 57.986 56.100 0.024 0.000 0.952 291 R CB -0.553 29.757 30.300 0.017 0.000 0.850 291 R HN 0.316 nan 8.270 nan 0.000 0.433 292 T N 0.457 115.043 114.554 0.053 0.000 2.777 292 T HA -0.078 4.306 4.350 0.057 0.000 0.266 292 T C 1.871 176.603 174.700 0.053 0.000 1.040 292 T CA 1.398 63.538 62.100 0.067 0.000 1.141 292 T CB -0.144 68.760 68.868 0.060 0.000 0.868 292 T HN 0.043 nan 8.240 nan 0.000 0.444 293 V N 2.440 122.377 119.914 0.038 0.000 2.358 293 V HA -0.136 4.018 4.120 0.057 0.000 0.246 293 V C 2.401 178.510 176.094 0.025 0.000 1.047 293 V CA 1.435 63.751 62.300 0.027 0.000 1.035 293 V CB -0.609 31.227 31.823 0.022 0.000 0.658 293 V HN 0.411 nan 8.190 nan 0.000 0.452 294 N N -0.068 118.652 118.700 0.033 0.000 2.244 294 N HA -0.114 4.660 4.740 0.057 0.000 0.183 294 N C 1.895 177.443 175.510 0.063 0.000 1.016 294 N CA 1.694 54.766 53.050 0.038 0.000 0.866 294 N CB -0.444 38.062 38.487 0.032 0.000 0.980 294 N HN 0.428 nan 8.380 nan 0.000 0.430 295 T N 0.506 115.114 114.554 0.090 0.000 2.812 295 T HA 0.024 4.409 4.350 0.057 0.000 0.264 295 T C 1.922 176.636 174.700 0.024 0.000 1.042 295 T CA 1.146 63.337 62.100 0.151 0.000 1.140 295 T CB -0.233 68.764 68.868 0.215 0.000 0.870 295 T HN 0.300 nan 8.240 nan 0.000 0.445 296 A N 0.885 123.697 122.820 -0.014 0.000 1.933 296 A HA -0.042 4.312 4.320 0.057 0.000 0.218 296 A C 2.525 180.055 177.584 -0.090 0.000 1.175 296 A CA 1.226 53.207 52.037 -0.092 0.000 0.628 296 A CB -0.912 18.056 19.000 -0.054 0.000 0.814 296 A HN 0.362 nan 8.150 nan 0.000 0.444 297 V N -0.360 119.532 119.914 -0.036 0.000 2.358 297 V HA -0.192 3.962 4.120 0.057 0.000 0.246 297 V C 3.024 179.098 176.094 -0.034 0.000 1.047 297 V CA 1.763 64.047 62.300 -0.026 0.000 1.035 297 V CB -1.046 30.775 31.823 -0.003 0.000 0.658 297 V HN 0.607 nan 8.190 nan 0.000 0.452 298 A N -0.255 122.553 122.820 -0.020 0.000 1.933 298 A HA -0.135 4.220 4.320 0.057 0.000 0.218 298 A C 2.194 179.712 177.584 -0.110 0.000 1.175 298 A CA 1.615 53.635 52.037 -0.029 0.000 0.628 298 A CB -0.487 18.541 19.000 0.045 0.000 0.814 298 A HN 0.502 nan 8.150 nan 0.000 0.444 299 L N -0.827 120.289 121.223 -0.177 0.000 2.093 299 L HA -0.150 4.225 4.340 0.057 0.000 0.208 299 L C 2.768 179.499 176.870 -0.232 0.000 1.085 299 L CA 1.703 56.374 54.840 -0.281 0.000 0.755 299 L CB -0.807 40.955 42.059 -0.495 0.000 0.904 299 L HN 0.332 nan 8.230 nan 0.000 0.435 300 T N 0.135 114.592 114.554 -0.163 0.000 2.777 300 T HA -0.133 4.251 4.350 0.057 0.000 0.266 300 T C 1.970 176.682 174.700 0.019 0.000 1.040 300 T CA 1.123 63.182 62.100 -0.069 0.000 1.141 300 T CB -0.209 68.660 68.868 0.001 0.000 0.868 300 T HN 0.179 nan 8.240 nan 0.000 0.444 301 L N 0.827 122.053 121.223 0.004 0.000 2.131 301 L HA -0.092 4.283 4.340 0.057 0.000 0.210 301 L C 2.845 179.688 176.870 -0.044 0.000 1.092 301 L CA 0.931 55.788 54.840 0.027 0.000 0.759 301 L CB -0.498 41.557 42.059 -0.007 0.000 0.903 301 L HN 0.279 nan 8.230 nan 0.000 0.435 302 S N -0.940 114.692 115.700 -0.114 0.000 2.383 302 S HA -0.199 4.306 4.470 0.057 0.000 0.227 302 S C 2.091 176.567 174.600 -0.206 0.000 1.026 302 S CA 1.313 59.416 58.200 -0.162 0.000 0.981 302 S CB -0.287 62.817 63.200 -0.160 0.000 0.818 302 S HN 0.533 nan 8.310 nan 0.000 0.472 303 C N 0.658 119.793 119.300 -0.275 0.000 2.419 303 C HA 0.088 4.582 4.460 0.057 0.000 0.283 303 C C 1.229 175.866 174.990 -0.588 0.000 1.373 303 C CA 0.277 59.023 59.018 -0.453 0.000 1.781 303 C CB -1.709 25.596 27.740 -0.725 0.000 1.886 303 C HN 0.618 nan 8.230 nan 0.000 0.520 304 F N 0.033 119.898 119.950 -0.142 0.000 2.850 304 F HA 0.438 5.001 4.527 0.059 0.000 0.306 304 F C 1.498 177.145 175.800 -0.255 0.000 1.162 304 F CA 0.477 58.372 58.000 -0.175 0.000 1.327 304 F CB -0.261 38.510 39.000 -0.383 0.000 0.953 304 F HN 0.240 nan 8.300 nan 0.000 0.507 305 G N -0.501 107.828 108.800 -0.786 0.000 2.278 305 G HA2 -0.240 3.754 3.960 0.057 0.000 0.210 305 G HA3 -0.240 3.754 3.960 0.057 0.000 0.210 305 G C 0.413 175.010 174.900 -0.504 0.000 1.000 305 G CA -0.218 44.237 45.100 -1.076 0.000 0.635 305 G HN 0.196 nan 8.290 nan 0.000 0.495 306 T N 2.854 117.246 114.554 -0.271 0.000 2.817 306 T HA 0.476 4.861 4.350 0.057 0.000 0.295 306 T C 0.200 174.812 174.700 -0.147 0.000 0.958 306 T CA 0.549 62.558 62.100 -0.152 0.000 1.157 306 T CB 0.991 69.807 68.868 -0.086 0.000 0.898 306 T HN 0.424 nan 8.240 nan 0.000 0.536 307 K N 2.480 122.822 120.400 -0.097 0.000 2.259 307 K HA 0.404 4.759 4.320 0.057 0.000 0.249 307 K C 1.005 177.594 176.600 -0.018 0.000 0.942 307 K CA -1.004 55.250 56.287 -0.055 0.000 0.816 307 K CB 1.996 34.479 32.500 -0.028 0.000 1.155 307 K HN 0.357 nan 8.250 nan 0.000 0.428 308 R N 1.253 121.751 120.500 -0.004 0.000 2.189 308 R HA -0.154 4.220 4.340 0.057 0.000 0.223 308 R C 1.584 177.900 176.300 0.028 0.000 1.092 308 R CA 1.558 57.668 56.100 0.016 0.000 0.989 308 R CB 0.047 30.361 30.300 0.025 0.000 0.876 308 R HN 0.716 nan 8.270 nan 0.000 0.457 309 E N -0.183 120.036 120.200 0.031 0.000 2.358 309 E HA 0.059 4.443 4.350 0.057 0.000 0.195 309 E C 0.629 177.254 176.600 0.041 0.000 1.010 309 E CA 0.557 56.980 56.400 0.039 0.000 0.856 309 E CB 0.276 30.003 29.700 0.046 0.000 0.795 309 E HN 0.205 nan 8.360 nan 0.000 0.504 310 G N -0.071 108.751 108.800 0.037 0.000 2.392 310 G HA2 -0.025 3.970 3.960 0.057 0.000 0.677 310 G HA3 -0.025 3.970 3.960 0.057 0.000 0.677 310 G C -1.698 173.237 174.900 0.058 0.000 1.334 310 G CA -0.491 44.637 45.100 0.048 0.000 0.961 310 G HN 0.134 nan 8.290 nan 0.000 0.616 311 N N 0.147 118.891 118.700 0.073 0.000 2.396 311 N HA 0.663 5.437 4.740 0.057 0.000 0.275 311 N C -1.174 174.416 175.510 0.134 0.000 1.218 311 N CA -0.483 52.603 53.050 0.060 0.000 0.812 311 N CB 2.272 40.758 38.487 -0.003 0.000 1.592 311 N HN 1.015 nan 8.380 nan 0.000 0.480 312 H N -0.983 118.090 119.070 0.003 0.000 3.042 312 H HA 0.459 5.049 4.556 0.057 0.000 0.346 312 H C -1.236 174.095 175.328 0.004 0.000 1.294 312 H CA -0.634 55.416 56.048 0.004 0.000 1.141 312 H CB 1.263 31.028 29.762 0.005 0.000 1.872 312 H HN 0.209 nan 8.280 nan 0.000 0.541 313 K N 0.000 120.418 120.400 0.030 0.000 2.780 313 K HA 0.000 4.354 4.320 0.057 0.000 0.191 313 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 313 K CB 0.000 32.505 32.500 0.008 0.000 1.064 313 K HN 0.000 nan 8.250 nan 0.000 0.543