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 1rla_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 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 0.000 176.691 176.600 0.151 0.000 0.988 6 K CA 0.000 56.325 56.287 0.063 0.000 0.838 6 K CB 0.000 32.613 32.500 0.188 0.000 1.064 7 P HA 0.817 nan 4.420 nan 0.000 0.298 7 P C -1.726 175.593 177.300 0.031 0.000 1.334 7 P CA -1.089 62.059 63.100 0.080 0.000 0.942 7 P CB 1.145 32.869 31.700 0.040 0.000 1.162 8 I N 1.148 121.682 120.570 -0.059 0.000 2.509 8 I HA 0.652 nan 4.170 nan 0.000 0.293 8 I C -1.974 174.070 176.117 -0.121 0.000 1.020 8 I CA -2.056 59.128 61.300 -0.194 0.000 1.088 8 I CB 2.732 40.457 38.000 -0.458 0.000 1.267 8 I HN 0.862 9.048 8.210 -0.039 0.000 0.430 9 E N 6.874 127.015 120.200 -0.097 0.000 2.220 9 E HA 0.479 nan 4.350 nan 0.000 0.256 9 E C -1.690 174.882 176.600 -0.046 0.000 0.881 9 E CA -1.704 54.670 56.400 -0.044 0.000 0.766 9 E CB 2.766 32.461 29.700 -0.008 0.000 1.187 9 E HN 0.685 8.980 8.360 -0.107 0.000 0.419 10 I N 7.727 128.279 120.570 -0.030 0.000 2.441 10 I HA 0.284 nan 4.170 nan 0.000 0.287 10 I C -1.181 174.945 176.117 0.015 0.000 1.049 10 I CA 0.187 61.476 61.300 -0.018 0.000 1.381 10 I CB 0.887 38.877 38.000 -0.018 0.000 1.409 10 I HN 0.472 8.668 8.210 -0.024 0.000 0.523 11 I N 7.583 128.151 120.570 -0.002 0.000 2.439 11 I HA 0.396 nan 4.170 nan 0.000 0.285 11 I C -1.219 174.914 176.117 0.027 0.000 1.021 11 I CA -1.215 60.074 61.300 -0.018 0.000 1.091 11 I CB 2.554 40.494 38.000 -0.100 0.000 1.242 11 I HN 0.838 9.046 8.210 -0.003 0.000 0.439 12 G N 5.491 114.320 108.800 0.048 0.000 2.353 12 G HA2 0.396 nan 3.960 nan 0.000 0.284 12 G HA3 0.396 nan 3.960 nan 0.000 0.284 12 G C -2.303 172.675 174.900 0.130 0.000 1.172 12 G CA -1.276 43.870 45.100 0.077 0.000 0.854 12 G HN 0.523 8.843 8.290 0.051 0.000 0.485 13 A N 3.913 126.856 122.820 0.205 0.000 3.064 13 A HA 0.540 nan 4.320 nan 0.000 0.339 13 A C -2.368 175.458 177.584 0.404 0.000 1.078 13 A CA -3.368 48.902 52.037 0.389 0.000 0.869 13 A CB 0.472 19.649 19.000 0.294 0.000 1.067 13 A HN 0.782 9.029 8.150 0.162 0.000 0.480 14 P HA 0.095 nan 4.420 nan 0.000 0.241 14 P C -2.072 175.481 177.300 0.422 0.000 1.760 14 P CA -0.352 62.944 63.100 0.326 0.000 1.081 14 P CB -1.842 29.997 31.700 0.232 0.000 1.975 15 F N 4.284 124.296 119.950 0.103 0.000 2.520 15 F HA 0.235 nan 4.527 nan 0.000 0.322 15 F C -1.615 174.162 175.800 -0.037 0.000 1.103 15 F CA -1.251 56.714 58.000 -0.060 0.000 0.926 15 F CB 3.673 42.428 39.000 -0.408 0.000 1.154 15 F HN -0.144 8.310 8.300 0.326 0.041 0.453 16 S N 4.397 119.703 115.700 -0.656 0.000 2.787 16 S HA 0.052 nan 4.470 nan 0.000 0.255 16 S C 1.019 175.286 174.600 -0.554 0.000 1.051 16 S CA 0.894 58.824 58.200 -0.450 0.000 1.124 16 S CB 0.875 63.934 63.200 -0.235 0.000 1.104 16 S HN 0.306 8.045 8.310 -0.952 0.000 0.623 17 K N 3.495 123.294 120.400 -1.003 0.000 2.519 17 K HA -0.157 nan 4.320 nan 0.000 0.196 17 K C 1.154 177.649 176.600 -0.174 0.000 1.041 17 K CA 1.820 57.797 56.287 -0.517 0.000 0.954 17 K CB -1.018 31.212 32.500 -0.450 0.000 0.774 17 K HN 0.090 7.204 8.250 -1.895 0.000 0.480 18 G N -3.258 105.489 108.800 -0.088 0.000 2.679 18 G HA2 -0.085 nan 3.960 nan 0.000 0.212 18 G HA3 -0.085 nan 3.960 nan 0.000 0.212 18 G C -1.517 173.417 174.900 0.056 0.000 1.137 18 G CA 0.257 45.431 45.100 0.124 0.000 0.787 18 G HN -0.395 7.894 8.290 -0.226 -0.135 0.534 19 Q N -2.907 116.820 119.800 -0.123 0.000 2.534 19 Q HA 0.380 nan 4.340 nan 0.000 0.290 19 Q C -2.156 173.747 176.000 -0.161 0.000 0.991 19 Q CA -2.300 53.360 55.803 -0.238 0.000 0.783 19 Q CB -0.429 27.826 28.738 -0.805 0.000 1.470 19 Q HN -0.569 7.542 8.270 -0.156 0.066 0.406 20 P HA -0.059 nan 4.420 nan 0.000 0.225 20 P C -0.859 176.395 177.300 -0.077 0.000 1.156 20 P CA 0.586 63.641 63.100 -0.074 0.000 0.787 20 P CB 0.576 32.254 31.700 -0.037 0.000 0.802 21 R N 0.210 120.652 120.500 -0.097 0.000 2.196 21 R HA 0.141 nan 4.340 nan 0.000 0.340 21 R C 0.157 176.411 176.300 -0.076 0.000 1.043 21 R CA -0.930 55.127 56.100 -0.072 0.000 0.883 21 R CB -0.119 30.145 30.300 -0.059 0.000 1.078 21 R HN -0.678 7.643 8.270 -0.134 -0.131 0.462 22 G N 1.418 110.182 108.800 -0.060 0.000 2.491 22 G HA2 -0.079 nan 3.960 nan 0.000 0.242 22 G HA3 -0.079 nan 3.960 nan 0.000 0.242 22 G C -1.193 173.684 174.900 -0.039 0.000 1.266 22 G CA 0.002 45.068 45.100 -0.058 0.000 0.844 22 G HN 0.257 8.517 8.290 -0.050 0.000 0.571 23 G N 0.140 108.920 108.800 -0.034 0.000 2.617 23 G HA2 -0.241 nan 3.960 nan 0.000 0.197 23 G HA3 -0.241 nan 3.960 nan 0.000 0.197 23 G C 1.367 176.264 174.900 -0.005 0.000 1.017 23 G CA 0.309 45.401 45.100 -0.014 0.000 0.713 23 G HN -0.315 8.315 8.290 -0.043 -0.366 0.481 24 V N -0.513 119.391 119.914 -0.015 0.000 2.867 24 V HA -0.352 nan 4.120 nan 0.000 0.260 24 V C 0.757 176.869 176.094 0.029 0.000 1.099 24 V CA 2.931 65.234 62.300 0.006 0.000 1.122 24 V CB -1.639 30.184 31.823 0.001 0.000 0.708 24 V HN -0.419 7.750 8.190 -0.036 0.000 0.490 25 E N -0.134 120.078 120.200 0.021 0.000 2.204 25 E HA -0.323 nan 4.350 nan 0.000 0.194 25 E C 1.415 178.055 176.600 0.067 0.000 0.989 25 E CA 2.621 59.058 56.400 0.062 0.000 0.824 25 E CB -1.309 28.421 29.700 0.050 0.000 0.756 25 E HN 0.269 8.575 8.360 -0.007 0.050 0.477 26 K N -1.520 118.906 120.400 0.042 0.000 2.486 26 K HA -0.049 nan 4.320 nan 0.000 0.194 26 K C 1.740 178.364 176.600 0.040 0.000 1.033 26 K CA 0.655 56.965 56.287 0.038 0.000 1.004 26 K CB -0.372 32.144 32.500 0.025 0.000 0.798 26 K HN -0.417 7.716 8.250 0.028 0.134 0.495 27 G N 0.130 108.958 108.800 0.046 0.000 2.491 27 G HA2 -0.186 nan 3.960 nan 0.000 0.218 27 G HA3 -0.186 nan 3.960 nan 0.000 0.218 27 G C -1.350 173.576 174.900 0.043 0.000 1.180 27 G CA 3.061 48.187 45.100 0.043 0.000 0.774 27 G HN -0.129 7.980 8.290 0.049 0.211 0.562 28 P HA -0.187 nan 4.420 nan 0.000 0.216 28 P C 0.833 178.155 177.300 0.036 0.000 1.150 28 P CA 2.554 65.684 63.100 0.049 0.000 0.837 28 P CB -0.574 31.167 31.700 0.068 0.000 0.786 29 A N -3.160 119.681 122.820 0.036 0.000 1.877 29 A HA -0.267 nan 4.320 nan 0.000 0.216 29 A C 1.879 179.476 177.584 0.022 0.000 1.186 29 A CA 2.863 54.916 52.037 0.027 0.000 0.620 29 A CB -0.959 18.057 19.000 0.027 0.000 0.822 29 A HN -0.068 8.108 8.150 0.044 0.000 0.443 30 A N -1.266 121.568 122.820 0.023 0.000 1.908 30 A HA -0.311 nan 4.320 nan 0.000 0.218 30 A C 2.282 179.877 177.584 0.017 0.000 1.181 30 A CA 3.022 55.071 52.037 0.020 0.000 0.627 30 A CB -0.765 18.248 19.000 0.022 0.000 0.818 30 A HN -0.294 7.872 8.150 0.027 0.000 0.445 31 L N -3.219 118.015 121.223 0.017 0.000 2.093 31 L HA -0.411 nan 4.340 nan 0.000 0.208 31 L C 2.397 179.273 176.870 0.010 0.000 1.085 31 L CA 2.807 57.654 54.840 0.012 0.000 0.755 31 L CB -0.433 41.632 42.059 0.011 0.000 0.904 31 L HN -0.452 7.791 8.230 0.021 0.000 0.435 32 R N -1.405 119.102 120.500 0.012 0.000 2.073 32 R HA -0.282 nan 4.340 nan 0.000 0.229 32 R C 2.847 179.152 176.300 0.008 0.000 1.120 32 R CA 3.389 59.495 56.100 0.009 0.000 0.967 32 R CB -0.275 30.031 30.300 0.010 0.000 0.862 32 R HN -0.056 8.224 8.270 0.016 0.000 0.436 33 K N 0.864 121.270 120.400 0.010 0.000 2.152 33 K HA -0.238 nan 4.320 nan 0.000 0.206 33 K C 1.342 177.947 176.600 0.008 0.000 1.048 33 K CA 2.343 58.635 56.287 0.009 0.000 0.933 33 K CB -0.510 31.996 32.500 0.011 0.000 0.721 33 K HN 0.119 8.376 8.250 0.012 0.000 0.447 34 A N -4.331 118.495 122.820 0.009 0.000 2.206 34 A HA 0.043 nan 4.320 nan 0.000 0.211 34 A C 0.181 177.769 177.584 0.007 0.000 1.158 34 A CA 0.168 52.211 52.037 0.010 0.000 0.761 34 A CB 0.258 19.265 19.000 0.012 0.000 0.801 34 A HN -0.496 7.641 8.150 0.010 0.019 0.473 35 G N -3.244 105.559 108.800 0.005 0.000 2.131 35 G HA2 -0.333 nan 3.960 nan 0.000 0.223 35 G HA3 -0.333 nan 3.960 nan 0.000 0.223 35 G C 0.436 175.336 174.900 0.001 0.000 0.990 35 G CA -0.164 44.938 45.100 0.003 0.000 0.671 35 G HN -0.145 7.940 8.290 0.006 0.208 0.521 36 L N 0.705 121.928 121.223 -0.000 0.000 1.978 36 L HA -0.423 nan 4.340 nan 0.000 0.218 36 L C 0.766 177.629 176.870 -0.011 0.000 1.075 36 L CA 3.806 58.644 54.840 -0.004 0.000 0.767 36 L CB -0.416 41.641 42.059 -0.003 0.000 0.890 36 L HN -0.697 7.534 8.230 0.002 0.000 0.434 37 V N -2.220 117.686 119.914 -0.013 0.000 2.287 37 V HA -0.460 nan 4.120 nan 0.000 0.248 37 V C 2.621 178.703 176.094 -0.020 0.000 1.053 37 V CA 3.686 65.972 62.300 -0.023 0.000 1.027 37 V CB -0.749 31.063 31.823 -0.018 0.000 0.646 37 V HN 0.020 8.205 8.190 -0.009 0.000 0.447 38 E N -1.439 118.755 120.200 -0.010 0.000 2.077 38 E HA -0.371 nan 4.350 nan 0.000 0.193 38 E C 2.289 178.887 176.600 -0.003 0.000 0.989 38 E CA 3.267 59.664 56.400 -0.006 0.000 0.800 38 E CB -0.662 29.037 29.700 -0.002 0.000 0.746 38 E HN -0.089 8.267 8.360 -0.008 0.000 0.452 39 K N -0.870 119.529 120.400 -0.001 0.000 2.147 39 K HA -0.261 nan 4.320 nan 0.000 0.205 39 K C 3.129 179.731 176.600 0.004 0.000 1.049 39 K CA 2.816 59.105 56.287 0.004 0.000 0.936 39 K CB -0.144 32.358 32.500 0.005 0.000 0.722 39 K HN -0.068 8.180 8.250 -0.002 0.000 0.446 40 L N -0.318 120.900 121.223 -0.009 0.000 2.156 40 L HA -0.307 nan 4.340 nan 0.000 0.208 40 L C 1.162 178.026 176.870 -0.010 0.000 1.095 40 L CA 2.747 57.573 54.840 -0.024 0.000 0.770 40 L CB -0.287 41.721 42.059 -0.085 0.000 0.914 40 L HN -0.050 8.063 8.230 -0.015 0.108 0.439 41 K N -2.942 117.453 120.400 -0.008 0.000 2.360 41 K HA -0.296 nan 4.320 nan 0.000 0.201 41 K C 1.237 177.849 176.600 0.020 0.000 1.046 41 K CA 2.591 58.880 56.287 0.004 0.000 0.945 41 K CB -0.469 32.030 32.500 -0.002 0.000 0.750 41 K HN -0.634 7.513 8.250 -0.013 0.094 0.464 42 E N -3.480 116.733 120.200 0.023 0.000 2.481 42 E HA -0.018 nan 4.350 nan 0.000 0.195 42 E C 0.140 176.766 176.600 0.043 0.000 1.047 42 E CA 0.292 56.709 56.400 0.029 0.000 0.867 42 E CB 0.404 30.119 29.700 0.025 0.000 0.858 42 E HN -0.569 7.647 8.360 0.017 0.154 0.513 43 T N -4.819 109.773 114.554 0.063 0.000 2.824 43 T HA 0.163 nan 4.350 nan 0.000 0.277 43 T C 0.476 175.239 174.700 0.105 0.000 0.975 43 T CA -1.827 60.335 62.100 0.105 0.000 0.966 43 T CB 1.474 70.452 68.868 0.183 0.000 1.054 43 T HN -0.500 7.590 8.240 0.058 0.185 0.533 44 E N -1.296 118.961 120.200 0.095 0.000 2.526 44 E HA -0.183 nan 4.350 nan 0.000 0.198 44 E C -0.640 175.888 176.600 -0.120 0.000 1.091 44 E CA 0.801 57.186 56.400 -0.025 0.000 0.880 44 E CB -0.467 29.181 29.700 -0.086 0.000 0.873 44 E HN 0.429 8.867 8.360 0.129 0.000 0.527 45 Y N -1.211 119.089 120.300 0.000 0.000 2.453 45 Y HA 0.027 nan 4.550 nan 0.000 0.326 45 Y C -0.566 175.300 175.900 -0.057 0.000 1.186 45 Y CA -0.238 57.841 58.100 -0.035 0.000 1.200 45 Y CB 1.730 40.131 38.460 -0.098 0.000 1.247 45 Y HN -0.890 7.449 8.280 0.274 0.106 0.482 46 N N 1.813 120.579 118.700 0.110 0.000 2.438 46 N HA 0.210 nan 4.740 nan 0.000 0.282 46 N C -2.077 173.440 175.510 0.012 0.000 1.037 46 N CA 0.102 53.175 53.050 0.038 0.000 0.942 46 N CB 2.118 40.618 38.487 0.021 0.000 1.136 46 N HN -0.101 8.369 8.380 0.150 0.000 0.481 47 V N 2.109 122.013 119.914 -0.016 0.000 2.495 47 V HA 0.499 nan 4.120 nan 0.000 0.298 47 V C -1.087 174.986 176.094 -0.036 0.000 1.031 47 V CA -1.447 60.822 62.300 -0.052 0.000 0.871 47 V CB 1.467 33.247 31.823 -0.071 0.000 0.988 47 V HN 0.446 8.630 8.190 -0.008 0.000 0.432 48 R N 7.020 127.498 120.500 -0.036 0.000 2.476 48 R HA 0.375 nan 4.340 nan 0.000 0.305 48 R C -2.146 174.150 176.300 -0.007 0.000 0.965 48 R CA -1.189 54.901 56.100 -0.017 0.000 0.867 48 R CB 3.618 33.916 30.300 -0.004 0.000 1.176 48 R HN 0.790 9.029 8.270 -0.051 0.000 0.447 49 D N 6.562 126.959 120.400 -0.005 0.000 2.347 49 D HA 0.123 nan 4.640 nan 0.000 0.235 49 D C -0.173 176.150 176.300 0.038 0.000 1.149 49 D CA -0.678 53.329 54.000 0.013 0.000 0.850 49 D CB 0.285 41.083 40.800 -0.003 0.000 1.061 49 D HN 0.250 8.612 8.370 -0.014 0.000 0.487 50 H N 8.277 127.326 119.070 -0.034 0.000 2.556 50 H HA -0.039 nan 4.556 nan 0.000 0.268 50 H C 0.652 175.957 175.328 -0.038 0.000 0.996 50 H CA 0.698 56.726 56.048 -0.035 0.000 1.157 50 H CB 0.538 30.280 29.762 -0.033 0.000 1.355 50 H HN 0.417 8.789 8.280 0.154 0.000 0.597 51 G N -0.125 108.728 108.800 0.088 0.000 2.681 51 G HA2 -0.349 nan 3.960 nan 0.000 0.220 51 G HA3 -0.349 nan 3.960 nan 0.000 0.220 51 G C -2.414 172.532 174.900 0.077 0.000 1.353 51 G CA -0.450 44.678 45.100 0.047 0.000 0.872 51 G HN -0.340 8.226 8.290 0.074 -0.231 0.557 52 D N 0.610 121.028 120.400 0.030 0.000 2.217 52 D HA 0.537 nan 4.640 nan 0.000 0.243 52 D C -0.092 176.162 176.300 -0.077 0.000 1.054 52 D CA -0.557 53.445 54.000 0.003 0.000 0.838 52 D CB 1.248 42.053 40.800 0.008 0.000 1.162 52 D HN 0.009 8.384 8.370 0.008 0.000 0.472 53 L N 1.620 122.730 121.223 -0.189 0.000 2.426 53 L HA 0.022 nan 4.340 nan 0.000 0.271 53 L C -0.126 176.357 176.870 -0.645 0.000 1.169 53 L CA 0.166 54.745 54.840 -0.434 0.000 0.836 53 L CB 0.207 41.861 42.059 -0.674 0.000 1.112 53 L HN -0.127 8.023 8.230 -0.133 0.000 0.465 54 A N 3.289 125.822 122.820 -0.480 0.000 2.252 54 A HA 0.124 nan 4.320 nan 0.000 0.309 54 A C -1.044 176.309 177.584 -0.385 0.000 1.285 54 A CA -0.726 51.116 52.037 -0.326 0.000 0.900 54 A CB 0.756 19.670 19.000 -0.143 0.000 1.157 54 A HN 0.275 8.209 8.150 -0.359 0.000 0.536 55 F N 3.111 123.092 119.950 0.052 0.000 2.411 55 F HA 0.010 nan 4.527 nan 0.000 0.350 55 F C 0.047 175.881 175.800 0.057 0.000 1.114 55 F CA -0.714 57.312 58.000 0.045 0.000 1.135 55 F CB 1.499 40.564 39.000 0.107 0.000 1.120 55 F HN -0.002 8.306 8.300 0.013 0.000 0.495 56 V N 1.892 121.920 119.914 0.189 0.000 2.508 56 V HA 0.060 nan 4.120 nan 0.000 0.281 56 V C -0.085 176.096 176.094 0.144 0.000 1.041 56 V CA -0.613 61.759 62.300 0.121 0.000 1.016 56 V CB 0.223 32.082 31.823 0.060 0.000 0.984 56 V HN 0.177 8.469 8.190 0.171 0.000 0.478 57 D N 3.704 124.179 120.400 0.127 0.000 2.317 57 D HA 0.025 nan 4.640 nan 0.000 0.252 57 D C -0.513 175.838 176.300 0.085 0.000 1.174 57 D CA 0.149 54.222 54.000 0.121 0.000 0.866 57 D CB 0.953 41.814 40.800 0.102 0.000 1.127 57 D HN 0.016 8.450 8.370 0.106 0.000 0.467 58 V N 6.827 126.792 119.914 0.085 0.000 2.397 58 V HA 0.184 nan 4.120 nan 0.000 0.262 58 V C -1.178 174.952 176.094 0.061 0.000 1.047 58 V CA -2.804 59.535 62.300 0.065 0.000 1.003 58 V CB -0.029 31.831 31.823 0.062 0.000 1.037 58 V HN 0.160 8.414 8.190 0.106 0.000 0.480 59 P HA -0.016 nan 4.420 nan 0.000 0.271 59 P C -0.627 176.701 177.300 0.047 0.000 1.218 59 P CA -0.019 63.108 63.100 0.045 0.000 0.780 59 P CB 0.682 32.405 31.700 0.038 0.000 0.901 60 N N -0.614 118.113 118.700 0.046 0.000 2.740 60 N HA -0.344 nan 4.740 nan 0.000 0.248 60 N C -0.820 174.726 175.510 0.061 0.000 1.062 60 N CA 0.823 53.903 53.050 0.049 0.000 0.704 60 N CB -0.645 37.869 38.487 0.045 0.000 0.968 60 N HN 0.301 8.707 8.380 0.043 0.000 0.547 61 D N 0.190 120.630 120.400 0.067 0.000 2.545 61 D HA 0.048 nan 4.640 nan 0.000 0.227 61 D C -0.747 175.608 176.300 0.092 0.000 1.150 61 D CA -0.968 53.082 54.000 0.083 0.000 1.046 61 D CB -0.382 40.471 40.800 0.088 0.000 1.098 61 D HN -0.091 8.316 8.370 0.061 0.000 0.502 62 S N 4.465 120.222 115.700 0.095 0.000 2.562 62 S HA 0.093 nan 4.470 nan 0.000 0.281 62 S C -1.403 173.276 174.600 0.132 0.000 1.333 62 S CA -0.872 57.387 58.200 0.097 0.000 1.052 62 S CB 0.132 63.387 63.200 0.091 0.000 0.884 62 S HN -0.505 7.822 8.310 0.090 0.036 0.506 63 P HA 0.059 nan 4.420 nan 0.000 0.271 63 P C -1.535 175.878 177.300 0.189 0.000 1.218 63 P CA -0.183 63.005 63.100 0.146 0.000 0.780 63 P CB 0.358 32.113 31.700 0.092 0.000 0.901 64 F N 5.830 125.833 119.950 0.088 0.000 2.351 64 F HA 0.066 nan 4.527 nan 0.000 0.362 64 F C -1.064 174.776 175.800 0.067 0.000 1.131 64 F CA -1.219 56.834 58.000 0.088 0.000 1.187 64 F CB 0.458 39.531 39.000 0.122 0.000 1.434 64 F HN 0.057 8.563 8.300 0.343 0.000 0.553 65 Q N 3.623 123.227 119.800 -0.327 0.000 1.802 65 Q HA -0.565 nan 4.340 nan 0.000 0.335 65 Q C -0.018 175.922 176.000 -0.099 0.000 0.998 65 Q CA 2.474 58.103 55.803 -0.289 0.000 0.959 65 Q CB -1.339 27.128 28.738 -0.451 0.000 2.323 65 Q HN 0.180 8.322 8.270 -0.215 0.000 0.689 66 I N -1.204 119.333 120.570 -0.055 0.000 2.927 66 I HA 0.006 nan 4.170 nan 0.000 0.268 66 I C -0.386 175.767 176.117 0.059 0.000 1.153 66 I CA 0.669 61.970 61.300 0.003 0.000 1.459 66 I CB 1.756 39.754 38.000 -0.003 0.000 1.149 66 I HN -0.066 8.102 8.210 -0.071 0.000 0.443 67 V N 1.696 121.681 119.914 0.118 0.000 2.475 67 V HA -0.284 nan 4.120 nan 0.000 0.292 67 V C -0.851 175.352 176.094 0.182 0.000 1.003 67 V CA 0.831 63.240 62.300 0.182 0.000 1.120 67 V CB -1.645 30.358 31.823 0.301 0.000 0.937 67 V HN -0.496 7.763 8.190 0.115 0.000 0.476 68 K N 8.452 128.940 120.400 0.147 0.000 2.098 68 K HA 0.249 nan 4.320 nan 0.000 0.261 68 K C -0.186 176.508 176.600 0.158 0.000 0.987 68 K CA -0.305 56.059 56.287 0.130 0.000 0.916 68 K CB 0.873 33.426 32.500 0.088 0.000 1.039 68 K HN -0.204 8.017 8.250 0.134 0.110 0.455 69 N N -0.286 118.499 118.700 0.141 0.000 2.701 69 N HA -0.258 nan 4.740 nan 0.000 0.252 69 N C -0.620 175.017 175.510 0.212 0.000 1.002 69 N CA 0.952 54.093 53.050 0.152 0.000 0.758 69 N CB -1.780 36.779 38.487 0.119 0.000 0.937 69 N HN 0.733 9.184 8.380 0.118 0.000 0.538 70 P HA -0.261 nan 4.420 nan 0.000 0.215 70 P C 1.385 178.815 177.300 0.216 0.000 1.157 70 P CA 2.819 66.136 63.100 0.363 0.000 0.874 70 P CB -0.011 31.901 31.700 0.353 0.000 0.790 71 R N -1.864 118.709 120.500 0.123 0.000 2.075 71 R HA -0.258 nan 4.340 nan 0.000 0.232 71 R C 2.755 179.055 176.300 -0.001 0.000 1.126 71 R CA 3.556 59.671 56.100 0.025 0.000 0.963 71 R CB -0.370 29.963 30.300 0.054 0.000 0.858 71 R HN -0.435 8.126 8.270 0.151 -0.201 0.435 72 S N 0.905 116.655 115.700 0.083 0.000 2.368 72 S HA -0.262 nan 4.470 nan 0.000 0.225 72 S C 2.157 176.821 174.600 0.106 0.000 1.030 72 S CA 4.260 62.539 58.200 0.132 0.000 0.999 72 S CB -0.440 62.890 63.200 0.215 0.000 0.844 72 S HN -0.103 8.615 8.310 0.114 -0.340 0.459 73 V N 1.257 121.265 119.914 0.156 0.000 2.358 73 V HA -0.318 nan 4.120 nan 0.000 0.246 73 V C 2.058 177.989 176.094 -0.272 0.000 1.047 73 V CA 4.542 66.892 62.300 0.084 0.000 1.035 73 V CB -0.791 31.239 31.823 0.344 0.000 0.658 73 V HN 0.102 8.408 8.190 0.192 0.000 0.452 74 G N -1.259 107.187 108.800 -0.590 0.000 2.418 74 G HA2 -0.348 nan 3.960 nan 0.000 0.217 74 G HA3 -0.348 nan 3.960 nan 0.000 0.217 74 G C 1.231 175.971 174.900 -0.267 0.000 1.158 74 G CA 2.093 46.603 45.100 -0.983 0.000 0.771 74 G HN 0.403 8.336 8.290 -0.416 0.108 0.545 75 K N 2.531 122.796 120.400 -0.226 0.000 2.062 75 K HA -0.220 nan 4.320 nan 0.000 0.205 75 K C 1.890 178.361 176.600 -0.216 0.000 1.051 75 K CA 1.775 57.953 56.287 -0.181 0.000 0.941 75 K CB -0.413 32.031 32.500 -0.093 0.000 0.719 75 K HN 0.052 8.173 8.250 -0.215 0.000 0.440 76 A N -1.405 121.225 122.820 -0.316 0.000 1.940 76 A HA -0.265 nan 4.320 nan 0.000 0.219 76 A C 2.397 179.769 177.584 -0.352 0.000 1.176 76 A CA 3.177 54.931 52.037 -0.471 0.000 0.631 76 A CB -0.865 17.181 19.000 -1.589 0.000 0.814 76 A HN 0.043 7.990 8.150 -0.339 0.000 0.446 77 N N -2.411 116.099 118.700 -0.316 0.000 2.331 77 N HA -0.239 nan 4.740 nan 0.000 0.180 77 N C 2.213 177.576 175.510 -0.244 0.000 1.019 77 N CA 3.257 56.261 53.050 -0.078 0.000 0.881 77 N CB -0.002 38.607 38.487 0.203 0.000 0.972 77 N HN -0.247 7.913 8.380 -0.350 0.010 0.435 78 E N 1.383 121.203 120.200 -0.635 0.000 2.072 78 E HA -0.312 nan 4.350 nan 0.000 0.190 78 E C 1.728 177.911 176.600 -0.696 0.000 0.982 78 E CA 3.153 58.693 56.400 -1.433 0.000 0.803 78 E CB -0.060 28.794 29.700 -1.411 0.000 0.755 78 E HN -0.438 7.570 8.360 -0.413 0.104 0.453 79 Q N -0.225 119.352 119.800 -0.371 0.000 2.050 79 Q HA -0.278 nan 4.340 nan 0.000 0.202 79 Q C 2.427 178.350 176.000 -0.128 0.000 0.980 79 Q CA 3.026 58.714 55.803 -0.192 0.000 0.840 79 Q CB 0.114 28.813 28.738 -0.065 0.000 0.898 79 Q HN -0.432 7.639 8.270 -0.332 0.000 0.424 80 L N -0.774 120.418 121.223 -0.053 0.000 2.046 80 L HA -0.321 nan 4.340 nan 0.000 0.208 80 L C 1.292 178.137 176.870 -0.041 0.000 1.077 80 L CA 2.932 57.774 54.840 0.002 0.000 0.747 80 L CB -0.530 41.577 42.059 0.080 0.000 0.896 80 L HN -0.166 8.040 8.230 -0.040 0.000 0.432 81 A N -1.909 120.857 122.820 -0.090 0.000 1.940 81 A HA -0.403 nan 4.320 nan 0.000 0.219 81 A C 1.849 179.395 177.584 -0.064 0.000 1.176 81 A CA 3.090 55.103 52.037 -0.040 0.000 0.631 81 A CB -1.216 17.749 19.000 -0.058 0.000 0.814 81 A HN -0.167 7.881 8.150 -0.170 0.000 0.446 82 A N -1.508 121.230 122.820 -0.136 0.000 1.858 82 A HA -0.300 nan 4.320 nan 0.000 0.216 82 A C 2.017 179.560 177.584 -0.068 0.000 1.190 82 A CA 3.211 55.187 52.037 -0.103 0.000 0.617 82 A CB -0.709 18.213 19.000 -0.131 0.000 0.827 82 A HN -0.469 7.458 8.150 -0.209 0.098 0.443 83 V N -0.709 119.153 119.914 -0.087 0.000 2.255 83 V HA -0.477 nan 4.120 nan 0.000 0.247 83 V C 2.007 178.046 176.094 -0.092 0.000 1.051 83 V CA 4.672 66.904 62.300 -0.113 0.000 1.018 83 V CB -0.846 30.853 31.823 -0.206 0.000 0.641 83 V HN -0.396 7.734 8.190 -0.100 0.000 0.445 84 V N -1.430 118.451 119.914 -0.054 0.000 2.407 84 V HA -0.437 nan 4.120 nan 0.000 0.248 84 V C 1.735 177.839 176.094 0.016 0.000 1.055 84 V CA 4.388 66.682 62.300 -0.011 0.000 1.049 84 V CB -1.526 30.328 31.823 0.051 0.000 0.662 84 V HN 0.047 8.209 8.190 -0.047 0.000 0.455 85 A N -1.184 121.651 122.820 0.024 0.000 1.902 85 A HA -0.348 nan 4.320 nan 0.000 0.217 85 A C 1.934 179.525 177.584 0.011 0.000 1.181 85 A CA 3.407 55.464 52.037 0.033 0.000 0.623 85 A CB -0.850 18.166 19.000 0.028 0.000 0.818 85 A HN 0.138 8.296 8.150 0.013 0.000 0.443 86 E N -1.911 118.287 120.200 -0.003 0.000 2.023 86 E HA -0.348 nan 4.350 nan 0.000 0.196 86 E C 2.311 178.915 176.600 0.006 0.000 1.003 86 E CA 2.954 59.354 56.400 -0.000 0.000 0.809 86 E CB -0.187 29.512 29.700 -0.002 0.000 0.755 86 E HN -0.225 8.050 8.360 -0.013 0.078 0.449 87 T N -1.615 112.937 114.554 -0.002 0.000 2.746 87 T HA -0.229 nan 4.350 nan 0.000 0.267 87 T C 3.128 177.837 174.700 0.015 0.000 1.039 87 T CA 3.760 65.863 62.100 0.005 0.000 1.142 87 T CB -0.598 68.261 68.868 -0.015 0.000 0.866 87 T HN -0.283 7.945 8.240 -0.020 0.000 0.444 88 Q N 1.461 121.271 119.800 0.016 0.000 2.124 88 Q HA -0.239 nan 4.340 nan 0.000 0.202 88 Q C 2.362 178.385 176.000 0.037 0.000 0.977 88 Q CA 2.735 58.567 55.803 0.048 0.000 0.850 88 Q CB -0.827 27.956 28.738 0.075 0.000 0.901 88 Q HN 0.033 8.308 8.270 0.010 0.000 0.429 89 K N 0.367 120.772 120.400 0.008 0.000 2.097 89 K HA -0.251 nan 4.320 nan 0.000 0.206 89 K C 1.396 178.004 176.600 0.014 0.000 1.049 89 K CA 2.498 58.782 56.287 -0.006 0.000 0.933 89 K CB -0.237 32.260 32.500 -0.005 0.000 0.717 89 K HN -0.276 7.871 8.250 0.010 0.109 0.442 90 N N -3.658 115.056 118.700 0.023 0.000 2.515 90 N HA -0.036 nan 4.740 nan 0.000 0.191 90 N C -0.029 175.506 175.510 0.041 0.000 1.182 90 N CA 0.170 53.237 53.050 0.028 0.000 0.879 90 N CB -0.172 38.330 38.487 0.025 0.000 0.984 90 N HN -0.608 7.700 8.380 0.021 0.084 0.453 91 G N -1.211 107.626 108.800 0.062 0.000 2.198 91 G HA2 -0.367 nan 3.960 nan 0.000 0.257 91 G HA3 -0.367 nan 3.960 nan 0.000 0.257 91 G C -0.663 174.284 174.900 0.079 0.000 1.042 91 G CA 0.445 45.599 45.100 0.089 0.000 0.791 91 G HN -0.326 7.783 8.290 0.060 0.216 0.502 92 T N -3.097 111.494 114.554 0.062 0.000 2.945 92 T HA 0.494 nan 4.350 nan 0.000 0.286 92 T C -0.404 174.313 174.700 0.028 0.000 1.025 92 T CA -2.221 59.904 62.100 0.043 0.000 1.039 92 T CB 2.944 71.825 68.868 0.021 0.000 1.068 92 T HN -0.658 7.617 8.240 0.057 0.000 0.497 93 I N 3.726 124.303 120.570 0.013 0.000 2.337 93 I HA 0.181 nan 4.170 nan 0.000 0.291 93 I C -0.788 175.299 176.117 -0.050 0.000 1.046 93 I CA -0.259 61.036 61.300 -0.008 0.000 1.324 93 I CB 0.775 38.801 38.000 0.044 0.000 1.409 93 I HN 0.919 9.032 8.210 0.016 0.107 0.494 94 S N 7.721 123.377 115.700 -0.074 0.000 2.523 94 S HA 0.460 nan 4.470 nan 0.000 0.275 94 S C -1.164 173.414 174.600 -0.037 0.000 1.281 94 S CA -0.744 57.417 58.200 -0.064 0.000 1.050 94 S CB 0.540 63.699 63.200 -0.069 0.000 0.937 94 S HN -0.027 8.211 8.310 -0.120 0.000 0.492 95 V N 4.823 124.724 119.914 -0.021 0.000 2.409 95 V HA 0.515 nan 4.120 nan 0.000 0.290 95 V C -1.625 174.477 176.094 0.013 0.000 1.017 95 V CA -0.485 61.823 62.300 0.013 0.000 0.841 95 V CB 1.931 33.769 31.823 0.025 0.000 1.003 95 V HN 0.129 8.297 8.190 -0.036 0.000 0.426 96 V N 8.147 128.081 119.914 0.032 0.000 2.427 96 V HA 0.695 nan 4.120 nan 0.000 0.286 96 V C -1.237 174.888 176.094 0.052 0.000 1.034 96 V CA -1.423 60.909 62.300 0.053 0.000 0.893 96 V CB 1.209 33.087 31.823 0.091 0.000 0.982 96 V HN 0.940 9.148 8.190 0.031 0.000 0.452 97 L N 5.992 127.250 121.223 0.058 0.000 2.276 97 L HA 0.617 nan 4.340 nan 0.000 0.286 97 L C -0.191 176.728 176.870 0.080 0.000 1.024 97 L CA -1.278 53.593 54.840 0.052 0.000 0.826 97 L CB 0.349 42.434 42.059 0.044 0.000 1.211 97 L HN 0.525 8.793 8.230 0.064 0.000 0.422 98 G N 1.950 110.791 108.800 0.069 0.000 2.616 98 G HA2 0.377 nan 3.960 nan 0.000 0.268 98 G HA3 0.377 nan 3.960 nan 0.000 0.268 98 G C -0.343 174.610 174.900 0.089 0.000 1.213 98 G CA -0.930 44.226 45.100 0.094 0.000 0.926 98 G HN 0.411 8.614 8.290 0.041 0.111 0.523 99 G N 0.965 109.825 108.800 0.100 0.000 2.731 99 G HA2 -0.413 nan 3.960 nan 0.000 0.686 99 G HA3 -0.413 nan 3.960 nan 0.000 0.686 99 G C -1.505 173.466 174.900 0.118 0.000 1.395 99 G CA -0.506 44.674 45.100 0.132 0.000 0.870 99 G HN 0.082 8.335 8.290 0.086 0.088 0.591 100 D N 0.892 121.376 120.400 0.140 0.000 2.358 100 D HA 0.019 nan 4.640 nan 0.000 0.244 100 D C 0.467 176.932 176.300 0.275 0.000 1.163 100 D CA -1.323 52.778 54.000 0.168 0.000 0.945 100 D CB 1.118 41.982 40.800 0.107 0.000 1.152 100 D HN -0.208 8.254 8.370 0.152 0.000 0.451 101 H N -0.418 118.789 119.070 0.227 0.000 2.560 101 H HA -0.303 nan 4.556 nan 0.000 0.283 101 H C 1.987 177.471 175.328 0.259 0.000 1.028 101 H CA 1.767 57.955 56.048 0.233 0.000 1.221 101 H CB 0.146 30.071 29.762 0.271 0.000 1.363 101 H HN 0.115 8.976 8.280 0.417 -0.330 0.594 102 S N 1.232 117.155 115.700 0.372 0.000 2.447 102 S HA -0.241 nan 4.470 nan 0.000 0.233 102 S C 1.587 176.320 174.600 0.223 0.000 1.006 102 S CA 3.031 61.391 58.200 0.266 0.000 0.957 102 S CB -0.340 63.015 63.200 0.259 0.000 0.773 102 S HN -0.120 8.639 8.310 0.376 -0.223 0.507 103 M N 0.624 120.363 119.600 0.231 0.000 2.632 103 M HA -0.109 nan 4.480 nan 0.000 0.256 103 M C 1.118 177.546 176.300 0.213 0.000 1.080 103 M CA -0.626 54.767 55.300 0.155 0.000 1.084 103 M CB -2.033 30.646 32.600 0.132 0.000 1.439 103 M HN -0.364 8.058 8.290 0.276 0.034 0.509 104 A N 0.473 123.469 122.820 0.293 0.000 2.067 104 A HA -0.213 nan 4.320 nan 0.000 0.219 104 A C 1.826 179.556 177.584 0.243 0.000 1.158 104 A CA 2.808 55.026 52.037 0.302 0.000 0.661 104 A CB -1.040 18.186 19.000 0.377 0.000 0.801 104 A HN -0.215 7.959 8.150 0.342 0.181 0.452 105 I N -1.593 119.108 120.570 0.217 0.000 2.127 105 I HA -0.585 nan 4.170 nan 0.000 0.241 105 I C 1.867 178.148 176.117 0.273 0.000 1.075 105 I CA 4.123 65.541 61.300 0.195 0.000 1.334 105 I CB -0.372 37.714 38.000 0.144 0.000 1.040 105 I HN -0.006 8.190 8.210 0.210 0.140 0.405 106 G N -1.910 107.068 108.800 0.298 0.000 2.402 106 G HA2 -0.347 nan 3.960 nan 0.000 0.216 106 G HA3 -0.347 nan 3.960 nan 0.000 0.216 106 G C 1.292 176.323 174.900 0.218 0.000 1.162 106 G CA 2.017 47.299 45.100 0.304 0.000 0.777 106 G HN 0.130 8.893 8.290 0.237 -0.331 0.539 107 S N 2.445 118.264 115.700 0.198 0.000 2.353 107 S HA -0.278 nan 4.470 nan 0.000 0.222 107 S C 2.298 177.029 174.600 0.217 0.000 1.035 107 S CA 3.748 62.081 58.200 0.221 0.000 1.025 107 S CB -0.195 63.167 63.200 0.270 0.000 0.902 107 S HN -0.326 8.101 8.310 0.195 0.000 0.440 108 I N 0.474 121.103 120.570 0.099 0.000 2.353 108 I HA -0.407 nan 4.170 nan 0.000 0.248 108 I C 1.590 177.765 176.117 0.097 0.000 1.119 108 I CA 3.458 64.727 61.300 -0.051 0.000 1.417 108 I CB -0.218 37.701 38.000 -0.134 0.000 1.078 108 I HN 0.287 8.463 8.210 0.131 0.113 0.421 109 S N 1.034 116.835 115.700 0.168 0.000 2.353 109 S HA -0.403 nan 4.470 nan 0.000 0.222 109 S C 2.447 177.174 174.600 0.212 0.000 1.035 109 S CA 4.263 62.591 58.200 0.214 0.000 1.025 109 S CB -0.330 63.090 63.200 0.368 0.000 0.902 109 S HN -0.037 8.387 8.310 0.190 0.000 0.440 110 G N -0.347 108.580 108.800 0.212 0.000 2.446 110 G HA2 -0.346 nan 3.960 nan 0.000 0.217 110 G HA3 -0.346 nan 3.960 nan 0.000 0.217 110 G C 0.425 175.452 174.900 0.212 0.000 1.168 110 G CA 1.953 47.154 45.100 0.169 0.000 0.771 110 G HN 0.098 8.521 8.290 0.221 0.000 0.551 111 H N 3.000 122.151 119.070 0.135 0.000 2.319 111 H HA -0.389 nan 4.556 nan 0.000 0.299 111 H C 1.826 177.245 175.328 0.152 0.000 1.092 111 H CA 2.215 58.370 56.048 0.178 0.000 1.302 111 H CB 0.295 30.216 29.762 0.265 0.000 1.373 111 H HN -0.498 7.979 8.280 0.329 0.000 0.497 112 A N -2.531 120.391 122.820 0.170 0.000 2.019 112 A HA -0.199 nan 4.320 nan 0.000 0.219 112 A C 1.570 179.200 177.584 0.077 0.000 1.164 112 A CA 2.308 54.385 52.037 0.067 0.000 0.644 112 A CB -0.774 18.249 19.000 0.037 0.000 0.805 112 A HN -0.016 8.242 8.150 0.179 0.000 0.449 113 R N -2.736 117.821 120.500 0.095 0.000 2.096 113 R HA -0.210 nan 4.340 nan 0.000 0.235 113 R C 1.282 177.591 176.300 0.014 0.000 1.127 113 R CA 2.282 58.419 56.100 0.061 0.000 0.968 113 R CB -0.059 30.283 30.300 0.070 0.000 0.861 113 R HN -0.460 7.775 8.270 0.127 0.111 0.440 114 V N -4.073 115.837 119.914 -0.006 0.000 2.500 114 V HA -0.078 nan 4.120 nan 0.000 0.243 114 V C 0.754 176.651 176.094 -0.328 0.000 1.039 114 V CA 1.662 63.861 62.300 -0.169 0.000 1.053 114 V CB 0.797 32.490 31.823 -0.216 0.000 0.695 114 V HN -0.606 7.610 8.190 0.063 0.012 0.463 115 H N -1.391 117.751 119.070 0.120 0.000 2.539 115 H HA 0.516 nan 4.556 nan 0.000 0.247 115 H C -1.290 174.038 175.328 -0.001 0.000 1.363 115 H CA -2.946 53.141 56.048 0.065 0.000 1.371 115 H CB 0.393 30.211 29.762 0.094 0.000 1.438 115 H HN -0.132 8.200 8.280 0.086 0.000 0.523 116 P HA -0.182 nan 4.420 nan 0.000 0.222 116 P C -0.850 176.469 177.300 0.031 0.000 1.147 116 P CA 1.588 64.712 63.100 0.041 0.000 0.790 116 P CB 0.038 31.756 31.700 0.030 0.000 0.780 117 D N -4.280 116.150 120.400 0.049 0.000 2.336 117 D HA -0.023 nan 4.640 nan 0.000 0.228 117 D C 0.055 176.359 176.300 0.007 0.000 1.120 117 D CA -1.688 52.327 54.000 0.025 0.000 0.839 117 D CB -0.824 39.994 40.800 0.029 0.000 0.932 117 D HN 0.238 8.619 8.370 0.085 0.039 0.509 118 L N -2.141 119.075 121.223 -0.012 0.000 2.473 118 L HA 0.404 nan 4.340 nan 0.000 0.268 118 L C -0.516 176.341 176.870 -0.021 0.000 1.215 118 L CA 0.057 54.866 54.840 -0.052 0.000 0.823 118 L CB 0.042 41.980 42.059 -0.201 0.000 1.099 118 L HN -0.604 7.543 8.230 -0.007 0.079 0.483 119 C N -3.004 116.305 119.300 0.014 0.000 2.667 119 C HA 0.767 nan 4.460 nan 0.000 0.323 119 C C -0.925 174.126 174.990 0.101 0.000 1.214 119 C CA -2.930 56.118 59.018 0.049 0.000 1.721 119 C CB 2.671 30.448 27.740 0.061 0.000 2.275 119 C HN 0.185 8.428 8.230 0.022 0.000 0.491 120 V N -0.005 119.980 119.914 0.118 0.000 2.487 120 V HA 0.736 nan 4.120 nan 0.000 0.298 120 V C -1.539 174.665 176.094 0.183 0.000 1.028 120 V CA -1.035 61.375 62.300 0.183 0.000 0.860 120 V CB 2.184 34.112 31.823 0.175 0.000 0.991 120 V HN 0.861 9.107 8.190 0.094 0.000 0.427 121 I N 4.635 125.330 120.570 0.208 0.000 2.328 121 I HA 0.485 nan 4.170 nan 0.000 0.287 121 I C -1.692 174.538 176.117 0.188 0.000 1.012 121 I CA -0.759 60.642 61.300 0.169 0.000 1.195 121 I CB 1.608 39.688 38.000 0.135 0.000 1.350 121 I HN 0.600 8.952 8.210 0.237 0.000 0.464 122 W N 8.852 130.123 121.300 -0.049 0.000 2.283 122 W HA 0.332 nan 4.660 nan 0.000 0.317 122 W C -2.315 174.203 176.519 -0.002 0.000 1.042 122 W CA -0.822 56.509 57.345 -0.024 0.000 1.348 122 W CB 1.504 30.850 29.460 -0.190 0.000 1.216 122 W HN 0.909 9.222 8.180 0.222 0.000 0.404 123 V N 9.578 129.366 119.914 -0.210 0.000 2.350 123 V HA 0.492 nan 4.120 nan 0.000 0.276 123 V C -2.145 173.793 176.094 -0.261 0.000 1.028 123 V CA -0.706 61.379 62.300 -0.359 0.000 0.860 123 V CB -0.235 30.960 31.823 -1.046 0.000 0.990 123 V HN 0.548 8.501 8.190 -0.396 0.000 0.453 124 D N 7.587 128.015 120.400 0.047 0.000 2.720 124 D HA 0.213 nan 4.640 nan 0.000 0.239 124 D C -1.056 175.314 176.300 0.116 0.000 1.218 124 D CA -0.283 53.819 54.000 0.170 0.000 0.748 124 D CB 4.174 45.281 40.800 0.513 0.000 1.387 124 D HN -0.022 8.408 8.370 0.100 0.000 0.438 125 A N 0.457 123.255 122.820 -0.038 0.000 2.067 125 A HA -0.007 nan 4.320 nan 0.000 0.217 125 A C -0.615 176.732 177.584 -0.395 0.000 1.156 125 A CA 1.477 53.349 52.037 -0.275 0.000 0.683 125 A CB 1.164 19.877 19.000 -0.480 0.000 0.808 125 A HN 0.167 8.558 8.150 0.006 -0.238 0.455 126 H N -3.131 116.017 119.070 0.131 0.000 2.529 126 H HA 0.216 nan 4.556 nan 0.000 0.348 126 H C 0.642 175.997 175.328 0.045 0.000 1.152 126 H CA -1.048 55.036 56.048 0.061 0.000 1.202 126 H CB 2.185 31.997 29.762 0.082 0.000 1.562 126 H HN -0.573 7.969 8.280 0.059 -0.227 0.515 127 T N -2.651 111.856 114.554 -0.078 0.000 2.985 127 T HA -0.235 nan 4.350 nan 0.000 0.266 127 T C 0.698 175.292 174.700 -0.176 0.000 1.076 127 T CA 1.776 63.624 62.100 -0.420 0.000 1.135 127 T CB -0.093 68.392 68.868 -0.638 0.000 0.890 127 T HN 0.726 8.917 8.240 -0.082 0.000 0.480 128 D N 0.461 120.828 120.400 -0.054 0.000 2.708 128 D HA -0.353 nan 4.640 nan 0.000 0.236 128 D C -1.002 175.193 176.300 -0.175 0.000 1.146 128 D CA 1.376 55.328 54.000 -0.079 0.000 0.662 128 D CB -2.227 38.602 40.800 0.049 0.000 1.059 128 D HN -0.166 8.219 8.370 0.001 -0.015 0.428 129 I N -4.301 116.163 120.570 -0.175 0.000 3.936 129 I HA 0.010 nan 4.170 nan 0.000 0.330 129 I C -1.242 174.774 176.117 -0.170 0.000 1.509 129 I CA -1.297 59.898 61.300 -0.176 0.000 1.126 129 I CB 1.236 39.138 38.000 -0.164 0.000 1.115 129 I HN -0.338 8.066 8.210 -0.167 -0.294 0.424 130 N N 2.367 120.974 118.700 -0.156 0.000 2.454 130 N HA 0.079 nan 4.740 nan 0.000 0.254 130 N C -0.771 174.593 175.510 -0.243 0.000 1.228 130 N CA 0.983 53.939 53.050 -0.157 0.000 0.900 130 N CB 1.190 39.603 38.487 -0.124 0.000 1.089 130 N HN -0.634 7.599 8.380 -0.144 0.060 0.449 131 T N -0.210 114.171 114.554 -0.288 0.000 2.927 131 T HA 0.593 nan 4.350 nan 0.000 0.281 131 T C -0.078 174.392 174.700 -0.384 0.000 0.998 131 T CA -2.810 58.968 62.100 -0.537 0.000 1.019 131 T CB 0.370 68.957 68.868 -0.467 0.000 1.061 131 T HN 0.449 8.567 8.240 -0.203 0.000 0.518 132 P HA -0.107 nan 4.420 nan 0.000 0.220 132 P C -0.476 176.789 177.300 -0.058 0.000 1.144 132 P CA 2.429 65.437 63.100 -0.153 0.000 0.800 132 P CB 0.019 31.697 31.700 -0.038 0.000 0.772 133 L N -6.307 114.872 121.223 -0.074 0.000 2.307 133 L HA 0.045 nan 4.340 nan 0.000 0.211 133 L C 1.687 178.526 176.870 -0.051 0.000 1.099 133 L CA 1.294 56.115 54.840 -0.032 0.000 0.816 133 L CB 0.217 42.278 42.059 0.003 0.000 0.952 133 L HN -0.606 7.498 8.230 -0.134 0.046 0.455 134 T N -7.099 107.409 114.554 -0.077 0.000 3.044 134 T HA 0.114 nan 4.350 nan 0.000 0.250 134 T C 0.808 175.471 174.700 -0.062 0.000 1.081 134 T CA 0.111 62.171 62.100 -0.067 0.000 1.040 134 T CB 0.676 69.503 68.868 -0.067 0.000 0.962 134 T HN -0.373 7.681 8.240 -0.113 0.118 0.506 135 T N 1.162 115.677 114.554 -0.065 0.000 2.916 135 T HA -0.017 nan 4.350 nan 0.000 0.303 135 T C 0.898 175.580 174.700 -0.031 0.000 1.025 135 T CA -0.017 62.054 62.100 -0.048 0.000 1.142 135 T CB 0.025 68.872 68.868 -0.035 0.000 0.947 135 T HN -0.629 7.567 8.240 -0.073 0.000 0.544 136 S N 3.060 118.745 115.700 -0.025 0.000 2.446 136 S HA -0.078 nan 4.470 nan 0.000 0.225 136 S C -0.367 174.230 174.600 -0.004 0.000 1.016 136 S CA 1.996 60.186 58.200 -0.016 0.000 0.943 136 S CB 0.641 63.832 63.200 -0.015 0.000 0.786 136 S HN 0.686 8.978 8.310 -0.029 0.000 0.508 137 S N -1.308 114.394 115.700 0.004 0.000 2.566 137 S HA 0.293 nan 4.470 nan 0.000 0.298 137 S C 0.035 174.654 174.600 0.031 0.000 1.083 137 S CA -0.962 57.251 58.200 0.022 0.000 0.978 137 S CB 2.965 66.188 63.200 0.038 0.000 1.073 137 S HN -0.766 7.517 8.310 -0.003 0.025 0.491 138 G N -0.251 108.576 108.800 0.046 0.000 3.124 138 G HA2 0.014 nan 3.960 nan 0.000 0.212 138 G HA3 0.014 nan 3.960 nan 0.000 0.212 138 G C -0.543 174.413 174.900 0.092 0.000 1.181 138 G CA -0.553 44.586 45.100 0.065 0.000 0.803 138 G HN 0.680 8.996 8.290 0.042 0.000 0.529 139 N N 2.090 120.853 118.700 0.104 0.000 2.434 139 N HA -0.170 nan 4.740 nan 0.000 0.268 139 N C 0.630 176.251 175.510 0.185 0.000 1.256 139 N CA 0.295 53.452 53.050 0.178 0.000 0.914 139 N CB -0.126 38.523 38.487 0.271 0.000 1.088 139 N HN -0.790 7.533 8.380 0.086 0.109 0.478 140 L N 3.679 125.019 121.223 0.194 0.000 2.376 140 L HA -0.193 nan 4.340 nan 0.000 0.219 140 L C 1.570 178.545 176.870 0.174 0.000 1.133 140 L CA 2.417 57.345 54.840 0.148 0.000 0.816 140 L CB -0.367 41.772 42.059 0.134 0.000 0.933 140 L HN 0.481 8.826 8.230 0.192 0.000 0.449 141 H N -1.988 117.136 119.070 0.091 0.000 2.521 141 H HA -0.162 nan 4.556 nan 0.000 0.286 141 H C 1.048 176.441 175.328 0.108 0.000 1.034 141 H CA 1.701 57.826 56.048 0.128 0.000 1.278 141 H CB -0.597 29.245 29.762 0.133 0.000 1.386 141 H HN 0.270 8.740 8.280 0.515 0.119 0.567 142 G N -2.761 105.823 108.800 -0.361 0.000 3.284 142 G HA2 0.188 nan 3.960 nan 0.000 0.236 142 G HA3 0.188 nan 3.960 nan 0.000 0.236 142 G C -0.986 173.831 174.900 -0.138 0.000 1.158 142 G CA -0.352 44.541 45.100 -0.344 0.000 0.774 142 G HN -0.446 7.696 8.290 -0.172 0.045 0.545 143 Q N -2.367 117.405 119.800 -0.047 0.000 2.113 143 Q HA 0.399 nan 4.340 nan 0.000 0.225 143 Q C -1.710 174.348 176.000 0.096 0.000 0.786 143 Q CA -0.731 55.073 55.803 0.002 0.000 0.989 143 Q CB -0.335 28.456 28.738 0.087 0.000 1.174 143 Q HN -0.170 7.910 8.270 -0.012 0.183 0.470 144 P HA -0.344 nan 4.420 nan 0.000 0.217 144 P C 0.898 178.236 177.300 0.064 0.000 1.162 144 P CA 3.595 66.743 63.100 0.079 0.000 0.901 144 P CB -0.364 31.426 31.700 0.150 0.000 0.793 145 V N -4.628 115.205 119.914 -0.135 0.000 2.594 145 V HA -0.346 nan 4.120 nan 0.000 0.253 145 V C 1.916 177.956 176.094 -0.089 0.000 1.069 145 V CA 3.274 65.451 62.300 -0.203 0.000 1.082 145 V CB -1.403 30.154 31.823 -0.442 0.000 0.680 145 V HN -0.545 7.511 8.190 -0.223 0.000 0.469 146 A N 0.322 123.086 122.820 -0.094 0.000 1.902 146 A HA -0.192 nan 4.320 nan 0.000 0.217 146 A C 1.924 179.432 177.584 -0.126 0.000 1.181 146 A CA 3.088 55.001 52.037 -0.206 0.000 0.623 146 A CB -0.798 17.903 19.000 -0.498 0.000 0.818 146 A HN -0.272 7.803 8.150 -0.077 0.029 0.443 147 F N -5.790 114.092 119.950 -0.114 0.000 2.502 147 F HA -0.144 nan 4.527 nan 0.000 0.298 147 F C 0.413 176.205 175.800 -0.013 0.000 1.111 147 F CA 2.350 60.346 58.000 -0.007 0.000 1.445 147 F CB 0.056 38.977 39.000 -0.131 0.000 1.081 147 F HN -0.814 7.677 8.300 0.327 0.005 0.558 148 L N -4.645 116.657 121.223 0.132 0.000 2.463 148 L HA -0.005 nan 4.340 nan 0.000 0.219 148 L C -0.324 176.559 176.870 0.021 0.000 1.088 148 L CA -0.036 54.841 54.840 0.062 0.000 0.849 148 L CB 0.913 42.996 42.059 0.040 0.000 1.012 148 L HN -0.832 7.285 8.230 0.106 0.177 0.468 149 L N -1.736 119.492 121.223 0.009 0.000 2.360 149 L HA -0.151 nan 4.340 nan 0.000 0.276 149 L C 1.237 178.104 176.870 -0.006 0.000 1.121 149 L CA 0.367 55.202 54.840 -0.008 0.000 0.845 149 L CB -0.081 41.965 42.059 -0.021 0.000 1.143 149 L HN -0.615 7.623 8.230 0.014 0.000 0.452 150 K N 4.840 125.232 120.400 -0.014 0.000 2.057 150 K HA -0.353 nan 4.320 nan 0.000 0.206 150 K C 2.130 178.712 176.600 -0.029 0.000 1.050 150 K CA 3.989 60.262 56.287 -0.023 0.000 0.935 150 K CB -0.031 32.458 32.500 -0.019 0.000 0.715 150 K HN 0.411 8.654 8.250 -0.013 0.000 0.439 151 E N -2.107 118.079 120.200 -0.023 0.000 2.333 151 E HA -0.224 nan 4.350 nan 0.000 0.198 151 E C 0.907 177.493 176.600 -0.023 0.000 1.007 151 E CA 2.412 58.796 56.400 -0.026 0.000 0.845 151 E CB -0.736 28.949 29.700 -0.025 0.000 0.766 151 E HN 0.204 8.552 8.360 -0.020 0.000 0.507 152 L N -2.572 118.645 121.223 -0.010 0.000 2.667 152 L HA 0.121 nan 4.340 nan 0.000 0.232 152 L C -0.914 175.934 176.870 -0.036 0.000 1.138 152 L CA -0.957 53.900 54.840 0.029 0.000 0.921 152 L CB 0.512 42.625 42.059 0.090 0.000 1.180 152 L HN -0.775 7.271 8.230 -0.009 0.178 0.487 153 K N 1.113 121.450 120.400 -0.105 0.000 2.379 153 K HA -0.134 nan 4.320 nan 0.000 0.284 153 K C 0.682 177.130 176.600 -0.252 0.000 1.044 153 K CA 1.536 57.694 56.287 -0.214 0.000 0.974 153 K CB 0.105 32.521 32.500 -0.139 0.000 0.962 153 K HN -0.374 7.662 8.250 -0.069 0.173 0.474 154 G N 6.256 114.808 108.800 -0.412 0.000 2.162 154 G HA2 -0.326 nan 3.960 nan 0.000 0.260 154 G HA3 -0.326 nan 3.960 nan 0.000 0.260 154 G C 0.320 175.079 174.900 -0.235 0.000 0.976 154 G CA 0.529 45.443 45.100 -0.310 0.000 0.655 154 G HN 0.504 8.423 8.290 -0.619 0.000 0.533 155 K N -1.189 119.075 120.400 -0.227 0.000 2.404 155 K HA 0.049 nan 4.320 nan 0.000 0.194 155 K C -1.111 175.541 176.600 0.086 0.000 1.023 155 K CA 0.051 56.319 56.287 -0.031 0.000 1.094 155 K CB 0.620 33.153 32.500 0.056 0.000 0.841 155 K HN -0.448 7.553 8.250 -0.318 0.058 0.523 156 F N -4.554 115.336 119.950 -0.099 0.000 2.654 156 F HA 0.403 nan 4.527 nan 0.000 0.308 156 F C -3.360 172.403 175.800 -0.063 0.000 1.108 156 F CA -4.295 53.651 58.000 -0.090 0.000 0.957 156 F CB -0.327 38.577 39.000 -0.160 0.000 1.309 156 F HN -0.908 7.005 8.300 -0.529 0.070 0.446 157 P HA -0.085 nan 4.420 nan 0.000 0.269 157 P C -1.592 175.751 177.300 0.073 0.000 1.215 157 P CA -0.200 62.987 63.100 0.145 0.000 0.780 157 P CB 0.488 32.399 31.700 0.352 0.000 0.898 158 D N 0.482 120.855 120.400 -0.045 0.000 2.424 158 D HA -0.080 nan 4.640 nan 0.000 0.244 158 D C -0.500 175.631 176.300 -0.281 0.000 1.134 158 D CA 0.651 54.583 54.000 -0.113 0.000 0.881 158 D CB 0.595 41.343 40.800 -0.087 0.000 1.191 158 D HN -0.030 8.328 8.370 -0.019 0.000 0.445 159 V N 3.466 123.257 119.914 -0.205 0.000 2.472 159 V HA 0.326 nan 4.120 nan 0.000 0.290 159 V C -1.519 174.531 176.094 -0.073 0.000 1.037 159 V CA -3.337 58.723 62.300 -0.400 0.000 0.908 159 V CB 1.518 33.330 31.823 -0.018 0.000 0.985 159 V HN -0.046 8.145 8.190 0.001 0.000 0.454 160 P HA -0.075 nan 4.420 nan 0.000 0.260 160 P C -0.499 176.858 177.300 0.095 0.000 1.207 160 P CA 1.255 64.360 63.100 0.009 0.000 0.780 160 P CB -0.117 31.605 31.700 0.037 0.000 0.789 161 G N 1.157 109.987 108.800 0.050 0.000 2.201 161 G HA2 -0.287 nan 3.960 nan 0.000 0.212 161 G HA3 -0.287 nan 3.960 nan 0.000 0.212 161 G C -0.545 174.207 174.900 -0.246 0.000 0.994 161 G CA 0.237 45.284 45.100 -0.088 0.000 0.644 161 G HN -0.019 8.309 8.290 0.063 0.000 0.508 162 F N -0.821 119.133 119.950 0.007 0.000 2.698 162 F HA 0.292 nan 4.527 nan 0.000 0.304 162 F C 0.509 176.125 175.800 -0.308 0.000 1.108 162 F CA -1.335 56.526 58.000 -0.232 0.000 1.263 162 F CB 0.388 39.337 39.000 -0.085 0.000 1.013 162 F HN -0.291 8.103 8.300 0.244 0.053 0.532 163 S N 1.610 117.321 115.700 0.018 0.000 2.447 163 S HA -0.256 nan 4.470 nan 0.000 0.233 163 S C 1.016 175.630 174.600 0.024 0.000 1.006 163 S CA 2.784 60.998 58.200 0.023 0.000 0.957 163 S CB -0.809 62.432 63.200 0.067 0.000 0.773 163 S HN 0.291 8.653 8.310 0.086 0.000 0.507 164 W N -2.988 118.344 121.300 0.053 0.000 2.678 164 W HA 0.086 nan 4.660 nan 0.000 0.256 164 W C -0.606 175.953 176.519 0.066 0.000 1.280 164 W CA -1.315 56.053 57.345 0.038 0.000 1.345 164 W CB -0.160 29.302 29.460 0.004 0.000 1.118 164 W HN -0.641 7.538 8.180 0.069 0.043 0.629 165 V N 1.598 121.068 119.914 -0.741 0.000 2.655 165 V HA -0.062 nan 4.120 nan 0.000 0.300 165 V C -0.465 175.519 176.094 -0.184 0.000 1.044 165 V CA 0.973 62.868 62.300 -0.676 0.000 1.095 165 V CB -0.108 31.309 31.823 -0.678 0.000 0.952 165 V HN -0.746 6.746 8.190 -0.890 0.164 0.485 166 T N 6.622 121.135 114.554 -0.068 0.000 2.847 166 T HA 0.442 nan 4.350 nan 0.000 0.291 166 T C -2.523 172.175 174.700 -0.002 0.000 0.998 166 T CA -2.994 59.098 62.100 -0.013 0.000 0.967 166 T CB 1.359 70.247 68.868 0.034 0.000 0.954 166 T HN 0.014 8.227 8.240 -0.045 0.000 0.441 167 P HA -0.054 nan 4.420 nan 0.000 0.256 167 P C -1.031 176.272 177.300 0.006 0.000 1.189 167 P CA 0.329 63.429 63.100 0.000 0.000 0.808 167 P CB 0.088 31.777 31.700 -0.018 0.000 0.793 168 C N 1.183 120.492 119.300 0.016 0.000 2.527 168 C HA 0.313 nan 4.460 nan 0.000 0.280 168 C C -0.330 174.663 174.990 0.005 0.000 1.353 168 C CA -0.543 58.485 59.018 0.016 0.000 1.749 168 C CB 0.178 27.936 27.740 0.030 0.000 2.088 168 C HN 0.343 8.585 8.230 0.021 0.000 0.508 169 I N -0.864 119.706 120.570 -0.000 0.000 2.797 169 I HA 0.663 nan 4.170 nan 0.000 0.307 169 I C -2.184 173.927 176.117 -0.009 0.000 1.033 169 I CA -2.406 58.890 61.300 -0.007 0.000 1.071 169 I CB 2.471 40.465 38.000 -0.010 0.000 1.255 169 I HN -0.731 7.481 8.210 0.002 0.000 0.445 170 S N 2.309 118.004 115.700 -0.009 0.000 2.745 170 S HA 0.412 nan 4.470 nan 0.000 0.292 170 S C 1.171 175.771 174.600 -0.000 0.000 1.133 170 S CA -2.094 56.101 58.200 -0.008 0.000 0.998 170 S CB 2.664 65.859 63.200 -0.008 0.000 1.087 170 S HN -0.005 8.589 8.310 -0.008 -0.288 0.551 171 A N 0.325 123.148 122.820 0.005 0.000 2.076 171 A HA -0.196 nan 4.320 nan 0.000 0.220 171 A C 1.825 179.450 177.584 0.069 0.000 1.160 171 A CA 3.012 55.063 52.037 0.023 0.000 0.653 171 A CB -0.614 18.395 19.000 0.015 0.000 0.801 171 A HN 0.385 8.958 8.150 -0.001 -0.424 0.455 172 K N -3.783 116.650 120.400 0.056 0.000 2.432 172 K HA -0.138 nan 4.320 nan 0.000 0.196 172 K C 0.489 177.114 176.600 0.040 0.000 1.038 172 K CA 0.831 57.160 56.287 0.070 0.000 0.986 172 K CB -0.327 32.168 32.500 -0.008 0.000 0.782 172 K HN -0.568 7.659 8.250 0.026 0.039 0.485 173 D N -2.356 118.066 120.400 0.037 0.000 2.363 173 D HA 0.113 nan 4.640 nan 0.000 0.214 173 D C -1.384 174.955 176.300 0.065 0.000 1.093 173 D CA 0.204 54.221 54.000 0.028 0.000 0.837 173 D CB 1.139 41.941 40.800 0.003 0.000 0.948 173 D HN -0.205 8.011 8.370 0.031 0.172 0.507 174 I N -1.357 119.265 120.570 0.087 0.000 2.608 174 I HA 0.663 nan 4.170 nan 0.000 0.295 174 I C -3.051 173.104 176.117 0.064 0.000 1.049 174 I CA -1.055 60.257 61.300 0.020 0.000 1.063 174 I CB 3.005 40.922 38.000 -0.139 0.000 1.248 174 I HN -0.923 7.306 8.210 0.123 0.054 0.424 175 V N 5.858 125.795 119.914 0.039 0.000 2.638 175 V HA 0.487 nan 4.120 nan 0.000 0.306 175 V C -1.721 174.419 176.094 0.077 0.000 1.052 175 V CA -1.525 60.845 62.300 0.115 0.000 0.885 175 V CB 3.258 35.217 31.823 0.228 0.000 0.999 175 V HN 0.387 8.594 8.190 0.028 0.000 0.424 176 Y N 5.166 125.598 120.300 0.219 0.000 2.361 176 Y HA 0.735 nan 4.550 nan 0.000 0.332 176 Y C -0.633 175.430 175.900 0.272 0.000 1.101 176 Y CA -1.368 56.879 58.100 0.244 0.000 1.137 176 Y CB 2.830 41.397 38.460 0.179 0.000 1.207 176 Y HN -0.307 8.209 8.280 0.394 0.000 0.463 177 I N 1.246 122.046 120.570 0.384 0.000 2.534 177 I HA 0.295 nan 4.170 nan 0.000 0.288 177 I C -0.756 175.461 176.117 0.167 0.000 1.077 177 I CA -0.581 60.870 61.300 0.253 0.000 1.051 177 I CB 2.471 40.530 38.000 0.099 0.000 1.234 177 I HN 0.415 8.860 8.210 0.390 0.000 0.425 178 G N 4.278 113.172 108.800 0.156 0.000 2.184 178 G HA2 -0.330 nan 3.960 nan 0.000 0.206 178 G HA3 -0.330 nan 3.960 nan 0.000 0.206 178 G C -0.873 174.065 174.900 0.062 0.000 0.995 178 G CA -0.222 44.932 45.100 0.090 0.000 0.651 178 G HN 0.774 9.187 8.290 0.204 0.000 0.511 179 L N 1.513 122.782 121.223 0.077 0.000 2.578 179 L HA -0.283 nan 4.340 nan 0.000 0.279 179 L C -0.380 176.472 176.870 -0.030 0.000 1.227 179 L CA 1.121 55.953 54.840 -0.013 0.000 0.900 179 L CB -0.701 41.315 42.059 -0.073 0.000 1.144 179 L HN -0.680 7.635 8.230 0.142 0.000 0.496 180 R N 1.799 122.252 120.500 -0.078 0.000 2.425 180 R HA 0.185 nan 4.340 nan 0.000 0.299 180 R C -0.750 175.507 176.300 -0.072 0.000 0.830 180 R CA -0.046 56.018 56.100 -0.060 0.000 1.052 180 R CB 1.961 32.239 30.300 -0.036 0.000 1.747 180 R HN 0.781 8.876 8.270 -0.125 0.100 0.472 181 D N 1.333 121.676 120.400 -0.095 0.000 2.472 181 D HA 0.101 nan 4.640 nan 0.000 0.248 181 D C -1.918 174.398 176.300 0.027 0.000 1.271 181 D CA 0.285 54.274 54.000 -0.019 0.000 0.888 181 D CB 1.266 42.082 40.800 0.026 0.000 1.337 181 D HN -0.296 7.995 8.370 -0.131 0.000 0.526 182 V N 1.290 121.184 119.914 -0.032 0.000 2.448 182 V HA 0.178 nan 4.120 nan 0.000 0.295 182 V C -0.121 175.952 176.094 -0.035 0.000 1.025 182 V CA -1.546 60.725 62.300 -0.048 0.000 0.859 182 V CB 2.254 34.014 31.823 -0.105 0.000 0.988 182 V HN -0.236 7.921 8.190 -0.054 0.000 0.431 183 D N 7.856 128.242 120.400 -0.023 0.000 2.368 183 D HA 0.322 nan 4.640 nan 0.000 0.240 183 D C -0.651 175.648 176.300 -0.003 0.000 1.169 183 D CA -1.497 52.491 54.000 -0.019 0.000 0.906 183 D CB 0.275 41.060 40.800 -0.026 0.000 1.187 183 D HN -0.156 8.501 8.370 -0.026 -0.303 0.435 184 P HA -0.157 nan 4.420 nan 0.000 0.215 184 P C 1.059 178.401 177.300 0.069 0.000 1.157 184 P CA 2.406 65.522 63.100 0.026 0.000 0.874 184 P CB 0.242 31.939 31.700 -0.006 0.000 0.790 185 G N -2.720 106.095 108.800 0.025 0.000 2.459 185 G HA2 -0.400 nan 3.960 nan 0.000 0.217 185 G HA3 -0.400 nan 3.960 nan 0.000 0.217 185 G C 1.143 176.077 174.900 0.056 0.000 1.183 185 G CA 1.964 47.085 45.100 0.034 0.000 0.776 185 G HN 0.562 8.851 8.290 -0.002 0.000 0.552 186 E N 1.917 122.114 120.200 -0.005 0.000 2.051 186 E HA -0.439 nan 4.350 nan 0.000 0.192 186 E C 1.886 178.438 176.600 -0.080 0.000 0.991 186 E CA 3.505 59.866 56.400 -0.065 0.000 0.799 186 E CB -0.519 29.118 29.700 -0.105 0.000 0.748 186 E HN -0.121 8.229 8.360 -0.017 0.000 0.449 187 H N 0.843 119.846 119.070 -0.113 0.000 2.352 187 H HA -0.344 nan 4.556 nan 0.000 0.299 187 H C 2.000 177.279 175.328 -0.082 0.000 1.097 187 H CA 3.834 59.797 56.048 -0.142 0.000 1.311 187 H CB 0.579 30.272 29.762 -0.114 0.000 1.377 187 H HN -0.061 8.270 8.280 0.084 0.000 0.504 188 Y N 0.513 120.739 120.300 -0.124 0.000 2.128 188 Y HA -0.412 nan 4.550 nan 0.000 0.284 188 Y C 1.919 177.721 175.900 -0.164 0.000 1.154 188 Y CA 3.620 61.642 58.100 -0.130 0.000 1.149 188 Y CB -0.290 38.138 38.460 -0.054 0.000 0.976 188 Y HN -0.107 8.295 8.280 0.203 0.000 0.505 189 I N -0.874 119.588 120.570 -0.181 0.000 2.127 189 I HA -0.660 nan 4.170 nan 0.000 0.241 189 I C 1.763 177.719 176.117 -0.268 0.000 1.075 189 I CA 4.420 65.585 61.300 -0.225 0.000 1.334 189 I CB 0.006 37.946 38.000 -0.100 0.000 1.040 189 I HN -0.293 7.858 8.210 0.015 0.068 0.405 190 I N -3.057 117.352 120.570 -0.268 0.000 2.286 190 I HA -0.541 nan 4.170 nan 0.000 0.248 190 I C 1.638 177.609 176.117 -0.244 0.000 1.115 190 I CA 4.123 65.282 61.300 -0.236 0.000 1.392 190 I CB -0.515 37.298 38.000 -0.311 0.000 1.065 190 I HN 0.125 8.172 8.210 -0.272 0.000 0.418 191 K N -0.508 119.664 120.400 -0.379 0.000 2.057 191 K HA -0.186 nan 4.320 nan 0.000 0.206 191 K C 3.041 179.475 176.600 -0.278 0.000 1.050 191 K CA 2.459 58.554 56.287 -0.319 0.000 0.935 191 K CB -0.882 31.371 32.500 -0.411 0.000 0.715 191 K HN -0.189 7.761 8.250 -0.485 0.009 0.439 192 T N 1.963 116.272 114.554 -0.408 0.000 2.737 192 T HA -0.153 nan 4.350 nan 0.000 0.265 192 T C 1.664 176.235 174.700 -0.217 0.000 1.038 192 T CA 3.269 65.141 62.100 -0.379 0.000 1.144 192 T CB -0.069 68.430 68.868 -0.615 0.000 0.866 192 T HN -0.109 7.813 8.240 -0.529 0.000 0.434 193 L N -1.590 119.522 121.223 -0.186 0.000 2.478 193 L HA -0.002 nan 4.340 nan 0.000 0.223 193 L C 0.675 177.508 176.870 -0.061 0.000 1.140 193 L CA 0.045 54.823 54.840 -0.102 0.000 0.842 193 L CB -0.072 41.939 42.059 -0.081 0.000 0.953 193 L HN 0.038 8.131 8.230 -0.229 0.000 0.452 194 G N -2.442 106.316 108.800 -0.069 0.000 2.198 194 G HA2 -0.467 nan 3.960 nan 0.000 0.257 194 G HA3 -0.467 nan 3.960 nan 0.000 0.257 194 G C -0.477 174.423 174.900 0.000 0.000 1.042 194 G CA 0.025 45.103 45.100 -0.035 0.000 0.791 194 G HN -0.638 7.431 8.290 -0.108 0.157 0.502 195 I N -0.498 120.088 120.570 0.027 0.000 2.533 195 I HA -0.296 nan 4.170 nan 0.000 0.284 195 I C -0.587 175.574 176.117 0.073 0.000 1.109 195 I CA 0.519 61.870 61.300 0.086 0.000 1.412 195 I CB 0.284 38.371 38.000 0.145 0.000 1.396 195 I HN -0.641 7.571 8.210 0.003 0.000 0.543 196 K N 8.858 129.208 120.400 -0.084 0.000 2.412 196 K HA -0.057 nan 4.320 nan 0.000 0.281 196 K C -1.695 174.823 176.600 -0.135 0.000 1.027 196 K CA 0.191 56.245 56.287 -0.388 0.000 0.989 196 K CB 0.751 32.706 32.500 -0.908 0.000 0.935 196 K HN 0.342 8.579 8.250 -0.020 0.000 0.475 197 Y N -1.269 118.827 120.300 -0.340 0.000 2.609 197 Y HA 0.543 nan 4.550 nan 0.000 0.336 197 Y C -1.744 173.872 175.900 -0.473 0.000 1.129 197 Y CA -2.453 55.548 58.100 -0.165 0.000 1.040 197 Y CB 3.445 41.889 38.460 -0.028 0.000 1.310 197 Y HN -0.493 7.169 8.280 -1.030 0.000 0.460 198 F N 2.006 122.036 119.950 0.133 0.000 2.552 198 F HA 0.306 nan 4.527 nan 0.000 0.369 198 F C -0.845 175.049 175.800 0.158 0.000 1.112 198 F CA -1.309 56.726 58.000 0.059 0.000 1.129 198 F CB 1.592 40.594 39.000 0.002 0.000 1.360 198 F HN 0.397 8.857 8.300 0.443 0.105 0.473 199 S N 3.531 119.428 115.700 0.328 0.000 2.634 199 S HA 0.441 nan 4.470 nan 0.000 0.261 199 S C 1.670 176.365 174.600 0.159 0.000 1.271 199 S CA -0.759 57.570 58.200 0.215 0.000 0.985 199 S CB 1.430 64.732 63.200 0.170 0.000 0.968 199 S HN 0.605 9.367 8.310 0.337 -0.250 0.568 200 M N 0.015 119.675 119.600 0.100 0.000 2.195 200 M HA -0.302 nan 4.480 nan 0.000 0.260 200 M C 2.067 178.412 176.300 0.075 0.000 1.066 200 M CA 2.026 57.372 55.300 0.078 0.000 1.089 200 M CB -1.937 30.694 32.600 0.051 0.000 1.377 200 M HN 0.408 8.744 8.290 0.077 0.000 0.411 201 T N -1.346 113.253 114.554 0.075 0.000 2.821 201 T HA -0.267 nan 4.350 nan 0.000 0.267 201 T C 2.117 176.861 174.700 0.074 0.000 1.046 201 T CA 4.571 66.708 62.100 0.063 0.000 1.139 201 T CB -0.573 68.325 68.868 0.050 0.000 0.871 201 T HN -0.314 7.946 8.240 0.080 0.028 0.454 202 E N 1.458 121.722 120.200 0.108 0.000 2.107 202 E HA -0.181 nan 4.350 nan 0.000 0.191 202 E C 2.011 178.692 176.600 0.135 0.000 0.982 202 E CA 2.906 59.386 56.400 0.134 0.000 0.809 202 E CB -0.560 29.262 29.700 0.203 0.000 0.756 202 E HN -0.335 8.005 8.360 0.128 0.097 0.459 203 V N 1.124 121.112 119.914 0.123 0.000 2.295 203 V HA -0.471 nan 4.120 nan 0.000 0.246 203 V C 2.079 178.192 176.094 0.032 0.000 1.049 203 V CA 4.656 66.992 62.300 0.059 0.000 1.024 203 V CB -1.028 30.827 31.823 0.053 0.000 0.648 203 V HN -0.012 8.264 8.190 0.143 0.000 0.447 204 D N -0.776 119.648 120.400 0.040 0.000 2.104 204 D HA -0.210 nan 4.640 nan 0.000 0.194 204 D C 1.828 178.140 176.300 0.020 0.000 0.994 204 D CA 3.065 57.081 54.000 0.026 0.000 0.830 204 D CB -0.411 40.407 40.800 0.029 0.000 0.959 204 D HN 0.015 8.417 8.370 0.053 0.000 0.452 205 K N -1.144 119.273 120.400 0.029 0.000 2.025 205 K HA -0.190 nan 4.320 nan 0.000 0.207 205 K C 1.880 178.491 176.600 0.018 0.000 1.049 205 K CA 2.574 58.875 56.287 0.024 0.000 0.933 205 K CB 0.631 33.150 32.500 0.032 0.000 0.714 205 K HN -0.553 7.722 8.250 0.041 0.000 0.438 206 L N -5.720 115.517 121.223 0.024 0.000 2.253 206 L HA 0.042 nan 4.340 nan 0.000 0.205 206 L C 0.081 176.934 176.870 -0.028 0.000 1.078 206 L CA 0.432 55.277 54.840 0.008 0.000 0.805 206 L CB 1.217 43.293 42.059 0.029 0.000 0.963 206 L HN -0.075 8.072 8.230 0.040 0.107 0.459 207 G N -3.013 105.762 108.800 -0.041 0.000 2.788 207 G HA2 -0.241 nan 3.960 nan 0.000 0.686 207 G HA3 -0.241 nan 3.960 nan 0.000 0.686 207 G C -0.195 174.630 174.900 -0.125 0.000 1.147 207 G CA -0.635 44.417 45.100 -0.081 0.000 0.755 207 G HN -0.382 7.786 8.290 -0.021 0.109 0.634 208 I N 1.817 122.286 120.570 -0.168 0.000 2.335 208 I HA -0.313 nan 4.170 nan 0.000 0.251 208 I C 1.155 177.150 176.117 -0.203 0.000 1.129 208 I CA 1.463 62.653 61.300 -0.183 0.000 1.402 208 I CB -0.247 37.649 38.000 -0.172 0.000 1.069 208 I HN 0.599 8.708 8.210 -0.167 0.000 0.424 209 G N -1.451 107.159 108.800 -0.316 0.000 2.459 209 G HA2 -0.342 nan 3.960 nan 0.000 0.217 209 G HA3 -0.342 nan 3.960 nan 0.000 0.217 209 G C 1.507 176.387 174.900 -0.034 0.000 1.183 209 G CA 2.346 47.344 45.100 -0.171 0.000 0.776 209 G HN 0.175 8.233 8.290 -0.351 0.022 0.552 210 K N 1.190 121.545 120.400 -0.074 0.000 2.148 210 K HA -0.118 nan 4.320 nan 0.000 0.204 210 K C 2.196 178.712 176.600 -0.139 0.000 1.050 210 K CA 1.744 57.997 56.287 -0.057 0.000 0.942 210 K CB -0.459 32.022 32.500 -0.032 0.000 0.724 210 K HN -0.581 7.611 8.250 -0.096 0.000 0.446 211 V N 0.895 120.659 119.914 -0.249 0.000 2.343 211 V HA -0.430 nan 4.120 nan 0.000 0.247 211 V C 2.273 177.987 176.094 -0.635 0.000 1.051 211 V CA 4.780 66.713 62.300 -0.611 0.000 1.036 211 V CB -0.631 30.824 31.823 -0.613 0.000 0.654 211 V HN -0.260 7.800 8.190 -0.193 0.014 0.451 212 M N -2.486 116.894 119.600 -0.365 0.000 2.175 212 M HA -0.313 nan 4.480 nan 0.000 0.264 212 M C 2.357 178.419 176.300 -0.396 0.000 1.063 212 M CA 1.410 56.445 55.300 -0.442 0.000 1.119 212 M CB -1.740 30.736 32.600 -0.206 0.000 1.377 212 M HN -0.123 8.039 8.290 -0.212 0.000 0.415 213 E N 0.704 120.834 120.200 -0.118 0.000 2.085 213 E HA -0.402 nan 4.350 nan 0.000 0.194 213 E C 2.378 178.993 176.600 0.025 0.000 0.994 213 E CA 3.487 59.905 56.400 0.030 0.000 0.801 213 E CB -0.187 29.543 29.700 0.050 0.000 0.743 213 E HN -0.397 7.840 8.360 -0.085 0.072 0.453 214 E N -2.074 118.108 120.200 -0.031 0.000 2.158 214 E HA -0.228 nan 4.350 nan 0.000 0.191 214 E C 2.592 179.273 176.600 0.135 0.000 0.982 214 E CA 2.798 59.250 56.400 0.088 0.000 0.823 214 E CB 0.170 29.981 29.700 0.184 0.000 0.766 214 E HN -0.265 8.030 8.360 -0.108 0.000 0.468 215 T N -0.149 114.367 114.554 -0.063 0.000 2.867 215 T HA -0.153 nan 4.350 nan 0.000 0.268 215 T C 1.978 176.752 174.700 0.123 0.000 1.057 215 T CA 3.995 66.123 62.100 0.047 0.000 1.136 215 T CB -0.667 68.120 68.868 -0.135 0.000 0.874 215 T HN -0.099 7.958 8.240 -0.305 0.000 0.466 216 F N 1.743 121.756 119.950 0.105 0.000 2.163 216 F HA -0.057 nan 4.527 nan 0.000 0.297 216 F C 1.849 177.696 175.800 0.078 0.000 1.094 216 F CA 0.647 58.691 58.000 0.073 0.000 1.290 216 F CB -0.694 38.324 39.000 0.031 0.000 1.017 216 F HN -0.307 7.852 8.300 -0.222 0.008 0.483 217 S N 0.279 116.141 115.700 0.270 0.000 2.423 217 S HA -0.358 nan 4.470 nan 0.000 0.231 217 S C 2.421 177.128 174.600 0.178 0.000 1.014 217 S CA 3.458 61.768 58.200 0.184 0.000 0.965 217 S CB -0.365 62.926 63.200 0.151 0.000 0.785 217 S HN -0.153 8.307 8.310 0.250 0.000 0.495 218 Y N 4.541 124.906 120.300 0.109 0.000 2.153 218 Y HA -0.239 nan 4.550 nan 0.000 0.289 218 Y C 0.487 176.437 175.900 0.084 0.000 1.127 218 Y CA 3.143 61.294 58.100 0.086 0.000 1.131 218 Y CB 0.368 38.885 38.460 0.095 0.000 0.995 218 Y HN -0.485 7.983 8.280 0.344 0.018 0.505 219 L N -4.223 117.023 121.223 0.038 0.000 2.270 219 L HA -0.099 nan 4.340 nan 0.000 0.210 219 L C 1.170 178.032 176.870 -0.014 0.000 1.104 219 L CA 2.279 57.093 54.840 -0.043 0.000 0.804 219 L CB 0.737 42.879 42.059 0.137 0.000 0.937 219 L HN -0.210 8.176 8.230 0.261 0.000 0.450 220 L N -5.318 115.937 121.223 0.054 0.000 2.858 220 L HA 0.315 nan 4.340 nan 0.000 0.251 220 L C 1.386 178.262 176.870 0.010 0.000 1.149 220 L CA -0.425 54.430 54.840 0.024 0.000 0.955 220 L CB -0.472 41.604 42.059 0.030 0.000 1.289 220 L HN 0.595 8.789 8.230 0.118 0.106 0.542 221 G N 0.258 109.069 108.800 0.019 0.000 2.505 221 G HA2 -0.355 nan 3.960 nan 0.000 0.220 221 G HA3 -0.355 nan 3.960 nan 0.000 0.220 221 G C 0.262 175.159 174.900 -0.005 0.000 1.145 221 G CA 2.227 47.337 45.100 0.017 0.000 0.761 221 G HN -0.437 7.796 8.290 0.025 0.072 0.571 222 R N -1.743 118.742 120.500 -0.025 0.000 2.048 222 R HA 0.037 nan 4.340 nan 0.000 0.221 222 R C -0.400 175.886 176.300 -0.023 0.000 1.174 222 R CA 1.213 57.298 56.100 -0.026 0.000 0.971 222 R CB 0.798 31.075 30.300 -0.038 0.000 0.863 222 R HN -0.006 8.227 8.270 -0.041 0.012 0.439 223 K N -1.413 118.970 120.400 -0.029 0.000 2.324 223 K HA 0.183 nan 4.320 nan 0.000 0.253 223 K C -1.358 175.226 176.600 -0.025 0.000 0.932 223 K CA -1.511 54.762 56.287 -0.024 0.000 0.799 223 K CB 1.503 33.989 32.500 -0.022 0.000 1.154 223 K HN -0.077 8.151 8.250 -0.037 0.000 0.425 224 K N 2.269 122.653 120.400 -0.027 0.000 2.276 224 K HA 0.050 nan 4.320 nan 0.000 0.283 224 K C -0.833 175.749 176.600 -0.030 0.000 1.044 224 K CA -0.542 55.722 56.287 -0.037 0.000 0.944 224 K CB 0.524 32.996 32.500 -0.047 0.000 1.012 224 K HN 0.147 8.383 8.250 -0.024 0.000 0.472 225 R N 2.317 122.799 120.500 -0.030 0.000 2.799 225 R HA 0.366 nan 4.340 nan 0.000 0.270 225 R C -2.720 173.558 176.300 -0.036 0.000 1.010 225 R CA -3.110 52.975 56.100 -0.025 0.000 0.916 225 R CB -0.669 29.623 30.300 -0.012 0.000 1.228 225 R HN -0.006 8.245 8.270 -0.032 0.000 0.469 226 P HA 0.038 nan 4.420 nan 0.000 0.266 226 P C -1.413 175.894 177.300 0.012 0.000 1.195 226 P CA 0.163 63.224 63.100 -0.066 0.000 0.768 226 P CB 0.301 31.901 31.700 -0.166 0.000 0.838 227 I N 2.139 122.746 120.570 0.062 0.000 2.377 227 I HA 0.404 nan 4.170 nan 0.000 0.293 227 I C -1.783 174.459 176.117 0.208 0.000 0.987 227 I CA -0.936 60.434 61.300 0.117 0.000 1.185 227 I CB 2.734 40.793 38.000 0.099 0.000 1.341 227 I HN 0.347 8.583 8.210 0.044 0.000 0.455 228 H N 8.528 127.688 119.070 0.151 0.000 2.511 228 H HA 0.562 nan 4.556 nan 0.000 0.328 228 H C -2.252 173.171 175.328 0.157 0.000 1.044 228 H CA -1.796 54.385 56.048 0.220 0.000 1.212 228 H CB 2.520 32.426 29.762 0.239 0.000 1.428 228 H HN 0.592 9.031 8.280 0.266 0.000 0.483 229 L N 7.767 128.990 121.223 -0.001 0.000 2.276 229 L HA 0.496 nan 4.340 nan 0.000 0.286 229 L C -2.684 174.223 176.870 0.063 0.000 1.024 229 L CA -1.276 53.610 54.840 0.076 0.000 0.826 229 L CB 2.073 44.160 42.059 0.046 0.000 1.211 229 L HN 0.776 8.875 8.230 -0.219 0.000 0.422 230 S N 7.311 123.080 115.700 0.115 0.000 2.404 230 S HA 0.324 nan 4.470 nan 0.000 0.309 230 S C -1.897 172.576 174.600 -0.213 0.000 1.076 230 S CA -1.156 57.021 58.200 -0.038 0.000 1.095 230 S CB 0.341 63.395 63.200 -0.243 0.000 0.972 230 S HN 0.166 8.561 8.310 0.141 0.000 0.484 231 F N 8.600 128.406 119.950 -0.241 0.000 2.388 231 F HA 0.440 nan 4.527 nan 0.000 0.358 231 F C -2.655 172.960 175.800 -0.307 0.000 1.122 231 F CA -1.397 56.470 58.000 -0.223 0.000 1.056 231 F CB 2.993 41.909 39.000 -0.140 0.000 1.155 231 F HN 0.743 8.967 8.300 0.050 0.106 0.461 232 D N 7.738 128.070 120.400 -0.115 0.000 2.317 232 D HA 0.277 nan 4.640 nan 0.000 0.234 232 D C 0.448 176.876 176.300 0.214 0.000 1.112 232 D CA -1.216 52.745 54.000 -0.065 0.000 0.840 232 D CB 1.718 42.543 40.800 0.041 0.000 1.078 232 D HN 0.584 8.775 8.370 -0.297 0.000 0.486 233 V N 6.078 126.124 119.914 0.219 0.000 2.660 233 V HA -0.393 nan 4.120 nan 0.000 0.257 233 V C 0.784 177.015 176.094 0.228 0.000 1.088 233 V CA 3.010 65.456 62.300 0.243 0.000 1.106 233 V CB -0.103 31.795 31.823 0.125 0.000 0.686 233 V HN 0.153 8.413 8.190 0.116 0.000 0.481 234 D N -1.539 118.981 120.400 0.200 0.000 2.378 234 D HA -0.132 nan 4.640 nan 0.000 0.227 234 D C 1.925 178.313 176.300 0.146 0.000 1.012 234 D CA 1.524 55.636 54.000 0.187 0.000 0.905 234 D CB -1.441 39.502 40.800 0.239 0.000 0.895 234 D HN -0.165 8.589 8.370 0.194 -0.268 0.532 235 G N -1.206 107.682 108.800 0.145 0.000 2.443 235 G HA2 -0.168 nan 3.960 nan 0.000 0.219 235 G HA3 -0.168 nan 3.960 nan 0.000 0.219 235 G C -0.757 174.221 174.900 0.129 0.000 1.131 235 G CA 0.881 46.025 45.100 0.074 0.000 0.775 235 G HN 0.184 8.392 8.290 0.185 0.193 0.547 236 L N -2.275 119.078 121.223 0.217 0.000 2.399 236 L HA 0.309 nan 4.340 nan 0.000 0.265 236 L C -0.773 176.246 176.870 0.249 0.000 1.089 236 L CA -1.152 53.843 54.840 0.258 0.000 0.802 236 L CB 0.778 43.023 42.059 0.310 0.000 1.180 236 L HN -0.732 7.620 8.230 0.250 0.028 0.454 237 D N 1.730 122.317 120.400 0.312 0.000 2.443 237 D HA -0.043 nan 4.640 nan 0.000 0.239 237 D C -0.024 176.351 176.300 0.124 0.000 1.136 237 D CA -0.088 54.028 54.000 0.193 0.000 0.879 237 D CB 1.543 42.448 40.800 0.174 0.000 1.195 237 D HN 0.083 8.703 8.370 0.418 0.000 0.443 238 P HA -0.220 nan 4.420 nan 0.000 0.220 238 P C -0.355 176.910 177.300 -0.058 0.000 1.144 238 P CA 1.643 64.756 63.100 0.021 0.000 0.800 238 P CB 0.039 31.747 31.700 0.013 0.000 0.772 239 V N -4.844 114.944 119.914 -0.210 0.000 2.515 239 V HA -0.264 nan 4.120 nan 0.000 0.250 239 V C 1.861 177.699 176.094 -0.426 0.000 1.058 239 V CA 3.554 65.611 62.300 -0.404 0.000 1.064 239 V CB -0.215 31.210 31.823 -0.663 0.000 0.675 239 V HN -0.495 7.788 8.190 -0.205 -0.217 0.461 240 F N -4.387 115.606 119.950 0.072 0.000 2.505 240 F HA 0.095 nan 4.527 nan 0.000 0.289 240 F C 0.099 175.955 175.800 0.093 0.000 1.101 240 F CA 1.308 59.366 58.000 0.097 0.000 1.446 240 F CB 1.033 40.133 39.000 0.166 0.000 1.123 240 F HN -0.167 7.898 8.300 -0.170 0.133 0.564 241 T N -4.734 109.962 114.554 0.237 0.000 3.504 241 T HA 0.546 nan 4.350 nan 0.000 0.286 241 T C -1.982 172.784 174.700 0.109 0.000 1.530 241 T CA -3.254 58.947 62.100 0.167 0.000 1.652 241 T CB -0.068 68.910 68.868 0.184 0.000 0.895 241 T HN -0.424 7.951 8.240 0.224 0.000 0.674 242 P HA -0.095 nan 4.420 nan 0.000 0.221 242 P C -0.322 177.010 177.300 0.052 0.000 1.150 242 P CA 0.904 64.034 63.100 0.049 0.000 0.800 242 P CB 0.014 31.727 31.700 0.023 0.000 0.787 243 A N 0.071 122.924 122.820 0.055 0.000 3.091 243 A HA 0.231 nan 4.320 nan 0.000 0.264 243 A C -1.898 175.719 177.584 0.056 0.000 1.673 243 A CA -0.462 51.604 52.037 0.048 0.000 1.362 243 A CB -0.889 18.136 19.000 0.040 0.000 1.137 243 A HN 0.032 8.192 8.150 0.061 0.027 0.617 244 T N -1.554 113.039 114.554 0.065 0.000 2.865 244 T HA 0.381 nan 4.350 nan 0.000 0.294 244 T C 0.165 174.907 174.700 0.070 0.000 1.119 244 T CA -0.869 61.277 62.100 0.077 0.000 1.007 244 T CB 2.512 71.448 68.868 0.113 0.000 1.225 244 T HN -0.498 7.728 8.240 0.062 0.051 0.515 245 G N -0.153 108.689 108.800 0.071 0.000 2.453 245 G HA2 -0.017 nan 3.960 nan 0.000 0.215 245 G HA3 -0.017 nan 3.960 nan 0.000 0.215 245 G C -1.067 173.884 174.900 0.086 0.000 1.147 245 G CA 1.137 46.268 45.100 0.052 0.000 0.802 245 G HN 0.553 8.890 8.290 0.079 0.000 0.535 246 T N 1.260 115.901 114.554 0.145 0.000 3.401 246 T HA 0.442 nan 4.350 nan 0.000 0.341 246 T C -2.505 172.338 174.700 0.238 0.000 1.674 246 T CA -2.658 59.554 62.100 0.187 0.000 1.600 246 T CB 0.376 69.348 68.868 0.174 0.000 0.974 246 T HN -0.292 8.047 8.240 0.165 0.000 0.672 247 P HA 0.101 nan 4.420 nan 0.000 0.281 247 P C -1.631 175.733 177.300 0.107 0.000 1.252 247 P CA -0.382 62.794 63.100 0.126 0.000 0.778 247 P CB 0.784 32.536 31.700 0.087 0.000 0.895 248 V N 2.194 122.157 119.914 0.083 0.000 2.483 248 V HA 0.164 nan 4.120 nan 0.000 0.297 248 V C -0.379 175.735 176.094 0.033 0.000 1.027 248 V CA -1.105 61.225 62.300 0.051 0.000 0.855 248 V CB 2.230 34.062 31.823 0.014 0.000 0.995 248 V HN 0.015 8.253 8.190 0.080 0.000 0.424 249 V N 1.648 121.578 119.914 0.026 0.000 3.178 249 V HA 0.237 nan 4.120 nan 0.000 0.306 249 V C 1.053 177.160 176.094 0.022 0.000 1.107 249 V CA -0.167 62.144 62.300 0.019 0.000 1.195 249 V CB -0.229 31.600 31.823 0.010 0.000 0.993 249 V HN 0.546 8.752 8.190 0.027 0.000 0.493 250 G N 2.830 111.646 108.800 0.028 0.000 2.171 250 G HA2 -0.296 nan 3.960 nan 0.000 0.238 250 G HA3 -0.296 nan 3.960 nan 0.000 0.238 250 G C -0.933 174.000 174.900 0.055 0.000 1.039 250 G CA -0.137 44.986 45.100 0.037 0.000 0.759 250 G HN 0.101 8.560 8.290 0.023 -0.155 0.501 251 G N -1.610 107.238 108.800 0.080 0.000 2.532 251 G HA2 0.358 nan 3.960 nan 0.000 0.291 251 G HA3 0.358 nan 3.960 nan 0.000 0.291 251 G C -0.860 174.126 174.900 0.143 0.000 1.349 251 G CA -1.738 43.424 45.100 0.103 0.000 1.038 251 G HN -0.273 8.408 8.290 0.080 -0.343 0.518 252 L N -0.524 120.785 121.223 0.143 0.000 2.461 252 L HA 0.096 nan 4.340 nan 0.000 0.272 252 L C 0.089 177.081 176.870 0.204 0.000 1.197 252 L CA 0.625 55.548 54.840 0.138 0.000 0.836 252 L CB 0.404 42.529 42.059 0.111 0.000 1.105 252 L HN -0.279 8.026 8.230 0.125 0.000 0.477 253 S N 2.374 118.156 115.700 0.135 0.000 2.681 253 S HA 0.126 nan 4.470 nan 0.000 0.270 253 S C 0.414 174.824 174.600 -0.317 0.000 1.209 253 S CA -0.814 57.417 58.200 0.052 0.000 0.988 253 S CB 1.537 64.789 63.200 0.087 0.000 1.006 253 S HN 0.161 8.851 8.310 0.091 -0.326 0.558 254 Y N 3.457 123.051 120.300 -1.177 0.000 2.165 254 Y HA -0.370 nan 4.550 nan 0.000 0.286 254 Y C 1.447 177.134 175.900 -0.355 0.000 1.155 254 Y CA 4.411 62.004 58.100 -0.846 0.000 1.164 254 Y CB -0.015 37.812 38.460 -1.056 0.000 0.978 254 Y HN 0.489 7.583 8.280 -1.976 0.000 0.513 255 R N -2.926 117.511 120.500 -0.104 0.000 2.096 255 R HA -0.384 nan 4.340 nan 0.000 0.235 255 R C 2.612 178.895 176.300 -0.029 0.000 1.127 255 R CA 3.967 60.050 56.100 -0.028 0.000 0.968 255 R CB -0.580 29.733 30.300 0.022 0.000 0.861 255 R HN 0.334 8.530 8.270 -0.122 0.000 0.440 256 E N -0.756 119.425 120.200 -0.032 0.000 2.107 256 E HA -0.252 nan 4.350 nan 0.000 0.191 256 E C 2.516 179.149 176.600 0.055 0.000 0.982 256 E CA 2.353 58.768 56.400 0.024 0.000 0.809 256 E CB -0.286 29.423 29.700 0.014 0.000 0.756 256 E HN -0.551 7.681 8.360 -0.056 0.095 0.459 257 G N 0.108 108.902 108.800 -0.009 0.000 2.459 257 G HA2 -0.289 nan 3.960 nan 0.000 0.217 257 G HA3 -0.289 nan 3.960 nan 0.000 0.217 257 G C 1.068 175.934 174.900 -0.056 0.000 1.183 257 G CA 2.052 47.172 45.100 0.034 0.000 0.776 257 G HN 0.198 8.448 8.290 -0.067 0.000 0.552 258 L N 1.132 122.235 121.223 -0.200 0.000 2.131 258 L HA -0.403 nan 4.340 nan 0.000 0.210 258 L C 1.504 178.337 176.870 -0.062 0.000 1.092 258 L CA 2.671 57.391 54.840 -0.199 0.000 0.759 258 L CB -0.238 41.662 42.059 -0.266 0.000 0.903 258 L HN -0.010 8.043 8.230 -0.294 0.000 0.435 259 Y N 0.011 120.259 120.300 -0.088 0.000 2.242 259 Y HA -0.431 nan 4.550 nan 0.000 0.291 259 Y C 1.954 177.845 175.900 -0.015 0.000 1.137 259 Y CA 3.987 62.062 58.100 -0.042 0.000 1.181 259 Y CB -0.003 38.434 38.460 -0.039 0.000 0.989 259 Y HN -0.483 7.759 8.280 0.116 0.108 0.527 260 I N -1.486 119.118 120.570 0.056 0.000 2.179 260 I HA -0.647 nan 4.170 nan 0.000 0.242 260 I C 1.590 177.700 176.117 -0.012 0.000 1.088 260 I CA 4.395 65.710 61.300 0.025 0.000 1.357 260 I CB -0.016 38.047 38.000 0.106 0.000 1.051 260 I HN -0.042 8.141 8.210 0.125 0.102 0.409 261 T N -1.261 113.280 114.554 -0.023 0.000 2.788 261 T HA -0.345 nan 4.350 nan 0.000 0.268 261 T C 2.151 176.808 174.700 -0.072 0.000 1.044 261 T CA 4.235 66.296 62.100 -0.064 0.000 1.139 261 T CB -0.906 67.877 68.868 -0.141 0.000 0.867 261 T HN -0.190 8.038 8.240 -0.020 0.000 0.454 262 E N 1.650 121.780 120.200 -0.116 0.000 2.077 262 E HA -0.378 nan 4.350 nan 0.000 0.193 262 E C 2.492 179.062 176.600 -0.051 0.000 0.989 262 E CA 3.310 59.654 56.400 -0.092 0.000 0.800 262 E CB -0.316 29.291 29.700 -0.156 0.000 0.746 262 E HN -0.069 8.204 8.360 -0.144 0.000 0.452 263 E N -0.845 119.264 120.200 -0.152 0.000 2.106 263 E HA -0.232 nan 4.350 nan 0.000 0.192 263 E C 2.647 179.313 176.600 0.110 0.000 0.984 263 E CA 2.342 58.723 56.400 -0.031 0.000 0.806 263 E CB -0.387 29.307 29.700 -0.011 0.000 0.750 263 E HN -0.587 7.614 8.360 -0.265 0.000 0.458 264 I N -0.351 120.307 120.570 0.146 0.000 2.252 264 I HA -0.489 nan 4.170 nan 0.000 0.245 264 I C 1.666 177.772 176.117 -0.018 0.000 1.102 264 I CA 3.635 65.008 61.300 0.123 0.000 1.385 264 I CB 0.085 38.154 38.000 0.114 0.000 1.064 264 I HN -0.450 7.815 8.210 0.093 0.000 0.414 265 Y N 0.013 120.248 120.300 -0.108 0.000 2.128 265 Y HA -0.555 nan 4.550 nan 0.000 0.284 265 Y C 1.744 177.594 175.900 -0.082 0.000 1.154 265 Y CA 3.720 61.754 58.100 -0.110 0.000 1.149 265 Y CB -0.052 38.342 38.460 -0.110 0.000 0.976 265 Y HN 0.004 8.351 8.280 0.112 0.000 0.505 266 K N -1.859 118.445 120.400 -0.160 0.000 2.281 266 K HA -0.323 nan 4.320 nan 0.000 0.203 266 K C 1.447 177.858 176.600 -0.316 0.000 1.046 266 K CA 2.703 58.842 56.287 -0.246 0.000 0.938 266 K CB -0.234 32.224 32.500 -0.070 0.000 0.737 266 K HN -0.093 8.194 8.250 0.062 0.000 0.458 267 T N -6.693 107.653 114.554 -0.346 0.000 2.915 267 T HA -0.045 nan 4.350 nan 0.000 0.269 267 T C 1.590 176.114 174.700 -0.295 0.000 1.071 267 T CA 0.648 62.517 62.100 -0.384 0.000 1.132 267 T CB 0.163 68.724 68.868 -0.512 0.000 0.878 267 T HN -0.497 7.410 8.240 -0.309 0.148 0.479 268 G N 2.463 111.077 108.800 -0.311 0.000 2.162 268 G HA2 -0.320 nan 3.960 nan 0.000 0.260 268 G HA3 -0.320 nan 3.960 nan 0.000 0.260 268 G C -0.103 174.710 174.900 -0.146 0.000 0.976 268 G CA 0.767 45.719 45.100 -0.246 0.000 0.655 268 G HN -0.308 7.731 8.290 -0.370 0.029 0.533 269 L N -1.783 119.352 121.223 -0.146 0.000 2.728 269 L HA 0.139 nan 4.340 nan 0.000 0.238 269 L C -0.343 176.500 176.870 -0.045 0.000 1.143 269 L CA -0.759 54.026 54.840 -0.092 0.000 0.937 269 L CB 0.726 42.722 42.059 -0.105 0.000 1.225 269 L HN -0.539 7.509 8.230 -0.192 0.067 0.507 270 L N -0.582 120.617 121.223 -0.040 0.000 2.513 270 L HA -0.260 nan 4.340 nan 0.000 0.272 270 L C -1.448 175.442 176.870 0.033 0.000 1.187 270 L CA 1.017 55.851 54.840 -0.010 0.000 0.895 270 L CB 0.019 42.037 42.059 -0.068 0.000 1.147 270 L HN -0.547 7.586 8.230 -0.068 0.056 0.483 271 S N 5.463 121.202 115.700 0.064 0.000 2.670 271 S HA 0.279 nan 4.470 nan 0.000 0.241 271 S C -0.805 173.755 174.600 -0.067 0.000 1.077 271 S CA 0.345 58.582 58.200 0.062 0.000 0.899 271 S CB 2.023 65.337 63.200 0.189 0.000 0.835 271 S HN 0.771 9.135 8.310 0.090 0.000 0.481 272 G N -1.130 107.644 108.800 -0.043 0.000 2.667 272 G HA2 0.653 nan 3.960 nan 0.000 0.298 272 G HA3 0.653 nan 3.960 nan 0.000 0.298 272 G C -3.682 170.958 174.900 -0.434 0.000 1.377 272 G CA -0.138 44.793 45.100 -0.281 0.000 0.964 272 G HN -0.609 7.717 8.290 0.060 0.000 0.493 273 L N 0.828 121.864 121.223 -0.311 0.000 2.455 273 L HA 0.889 nan 4.340 nan 0.000 0.264 273 L C -2.946 173.866 176.870 -0.096 0.000 0.968 273 L CA -1.053 53.663 54.840 -0.207 0.000 0.827 273 L CB 3.612 45.632 42.059 -0.066 0.000 1.317 273 L HN 0.604 8.718 8.230 -0.192 0.000 0.407 274 D N 5.455 125.834 120.400 -0.036 0.000 2.498 274 D HA 0.745 nan 4.640 nan 0.000 0.247 274 D C -1.452 174.848 176.300 0.001 0.000 1.070 274 D CA -0.619 53.399 54.000 0.031 0.000 0.842 274 D CB 3.501 44.358 40.800 0.095 0.000 1.361 274 D HN 0.393 8.736 8.370 -0.046 0.000 0.484 275 I N 4.183 124.746 120.570 -0.011 0.000 2.502 275 I HA 0.505 nan 4.170 nan 0.000 0.276 275 I C -1.299 174.795 176.117 -0.038 0.000 1.057 275 I CA -1.459 59.821 61.300 -0.033 0.000 1.163 275 I CB -0.323 37.648 38.000 -0.049 0.000 1.288 275 I HN 0.706 8.920 8.210 0.006 0.000 0.479 276 M N 5.191 124.733 119.600 -0.097 0.000 2.654 276 M HA 0.635 nan 4.480 nan 0.000 0.310 276 M C 0.309 176.576 176.300 -0.056 0.000 1.211 276 M CA -1.616 53.612 55.300 -0.121 0.000 0.947 276 M CB 1.516 33.896 32.600 -0.368 0.000 1.647 276 M HN 0.873 9.092 8.290 -0.118 0.000 0.481 277 E N -4.848 115.353 120.200 0.001 0.000 3.496 277 E HA -0.445 nan 4.350 nan 0.000 0.300 277 E C -1.195 175.436 176.600 0.053 0.000 0.877 277 E CA 1.436 57.866 56.400 0.051 0.000 1.050 277 E CB -2.163 27.593 29.700 0.094 0.000 1.532 277 E HN 0.350 8.719 8.360 0.015 0.000 0.447 278 V N 0.041 119.979 119.914 0.040 0.000 2.415 278 V HA -0.114 nan 4.120 nan 0.000 0.267 278 V C -1.321 174.795 176.094 0.036 0.000 1.042 278 V CA 0.330 62.654 62.300 0.040 0.000 1.000 278 V CB -0.929 30.912 31.823 0.030 0.000 1.015 278 V HN -0.183 7.982 8.190 0.031 0.044 0.478 279 N N 8.307 127.028 118.700 0.035 0.000 2.626 279 N HA 0.459 nan 4.740 nan 0.000 0.242 279 N C -1.010 174.514 175.510 0.024 0.000 1.005 279 N CA -3.142 49.923 53.050 0.025 0.000 0.905 279 N CB 2.315 40.813 38.487 0.018 0.000 1.128 279 N HN 0.046 8.451 8.380 0.042 0.000 0.512 280 P HA -0.182 nan 4.420 nan 0.000 0.216 280 P C 0.776 178.086 177.300 0.016 0.000 1.150 280 P CA 2.093 65.206 63.100 0.020 0.000 0.837 280 P CB 0.367 32.079 31.700 0.019 0.000 0.786 281 T N -6.146 108.415 114.554 0.012 0.000 3.113 281 T HA -0.094 nan 4.350 nan 0.000 0.263 281 T C 0.889 175.594 174.700 0.009 0.000 1.143 281 T CA 2.283 64.388 62.100 0.008 0.000 1.090 281 T CB -0.785 68.085 68.868 0.004 0.000 0.922 281 T HN -0.377 8.002 8.240 0.011 -0.133 0.521 282 L N -0.215 121.016 121.223 0.013 0.000 2.607 282 L HA 0.294 nan 4.340 nan 0.000 0.228 282 L C -0.351 176.530 176.870 0.017 0.000 1.123 282 L CA -0.447 54.401 54.840 0.015 0.000 0.890 282 L CB -0.005 42.065 42.059 0.018 0.000 1.103 282 L HN -0.668 7.511 8.230 0.015 0.060 0.468 283 G N -2.378 106.432 108.800 0.017 0.000 2.370 283 G HA2 -0.060 nan 3.960 nan 0.000 0.272 283 G HA3 -0.060 nan 3.960 nan 0.000 0.272 283 G C -0.534 174.373 174.900 0.011 0.000 1.208 283 G CA -0.467 44.643 45.100 0.017 0.000 0.856 283 G HN -0.775 7.468 8.290 0.016 0.057 0.500 284 K N 3.102 123.508 120.400 0.009 0.000 2.283 284 K HA -0.143 nan 4.320 nan 0.000 0.202 284 K C -0.122 176.481 176.600 0.005 0.000 1.048 284 K CA 1.468 57.758 56.287 0.006 0.000 0.948 284 K CB 0.434 32.936 32.500 0.004 0.000 0.742 284 K HN 0.210 8.776 8.250 0.010 -0.310 0.458 285 T N -6.378 108.179 114.554 0.005 0.000 2.883 285 T HA 0.452 nan 4.350 nan 0.000 0.301 285 T C -2.117 172.587 174.700 0.007 0.000 1.158 285 T CA -3.390 58.713 62.100 0.004 0.000 1.007 285 T CB 1.310 70.179 68.868 0.002 0.000 1.186 285 T HN -0.921 7.290 8.240 0.007 0.033 0.499 286 P HA -0.213 nan 4.420 nan 0.000 0.216 286 P C 1.153 178.459 177.300 0.010 0.000 1.150 286 P CA 2.486 65.591 63.100 0.008 0.000 0.843 286 P CB 0.137 31.841 31.700 0.007 0.000 0.787 287 E N -2.341 117.864 120.200 0.007 0.000 2.160 287 E HA -0.314 nan 4.350 nan 0.000 0.195 287 E C 1.925 178.532 176.600 0.012 0.000 0.991 287 E CA 3.306 59.710 56.400 0.008 0.000 0.810 287 E CB -1.029 28.673 29.700 0.003 0.000 0.742 287 E HN 0.647 8.997 8.360 0.005 0.013 0.466 288 E N -1.478 118.729 120.200 0.012 0.000 2.150 288 E HA -0.261 nan 4.350 nan 0.000 0.193 288 E C 2.239 178.855 176.600 0.027 0.000 0.985 288 E CA 2.811 59.221 56.400 0.017 0.000 0.814 288 E CB -0.038 29.670 29.700 0.013 0.000 0.752 288 E HN -0.514 7.721 8.360 0.009 0.131 0.466 289 V N 0.151 120.080 119.914 0.024 0.000 2.379 289 V HA -0.315 nan 4.120 nan 0.000 0.245 289 V C 1.991 178.103 176.094 0.030 0.000 1.044 289 V CA 4.555 66.871 62.300 0.027 0.000 1.036 289 V CB -0.826 31.009 31.823 0.021 0.000 0.664 289 V HN -0.382 7.707 8.190 0.019 0.112 0.453 290 T N 2.487 117.056 114.554 0.026 0.000 2.720 290 T HA -0.359 nan 4.350 nan 0.000 0.268 290 T C 1.761 176.484 174.700 0.038 0.000 1.037 290 T CA 4.972 67.088 62.100 0.027 0.000 1.144 290 T CB -0.582 68.298 68.868 0.019 0.000 0.864 290 T HN 0.015 8.268 8.240 0.021 0.000 0.444 291 R N 0.514 121.039 120.500 0.043 0.000 2.073 291 R HA -0.377 nan 4.340 nan 0.000 0.234 291 R C 1.978 178.334 176.300 0.094 0.000 1.134 291 R CA 4.113 60.252 56.100 0.065 0.000 0.952 291 R CB 0.016 30.352 30.300 0.060 0.000 0.850 291 R HN 0.286 8.577 8.270 0.034 0.000 0.433 292 T N 3.022 117.624 114.554 0.079 0.000 2.674 292 T HA -0.270 nan 4.350 nan 0.000 0.265 292 T C 2.151 176.890 174.700 0.065 0.000 1.039 292 T CA 4.658 66.808 62.100 0.084 0.000 1.150 292 T CB -0.424 68.485 68.868 0.068 0.000 0.864 292 T HN -0.491 7.786 8.240 0.062 0.000 0.427 293 V N 1.926 121.869 119.914 0.048 0.000 2.287 293 V HA -0.513 nan 4.120 nan 0.000 0.248 293 V C 1.780 177.895 176.094 0.035 0.000 1.053 293 V CA 4.849 67.168 62.300 0.032 0.000 1.027 293 V CB -0.853 30.986 31.823 0.026 0.000 0.646 293 V HN 0.481 8.699 8.190 0.046 0.000 0.447 294 N N -2.144 116.586 118.700 0.051 0.000 2.149 294 N HA -0.289 nan 4.740 nan 0.000 0.188 294 N C 2.467 178.034 175.510 0.095 0.000 1.019 294 N CA 3.150 56.238 53.050 0.063 0.000 0.857 294 N CB -0.486 38.041 38.487 0.066 0.000 0.997 294 N HN 0.330 8.741 8.380 0.052 0.000 0.426 295 T N 0.113 114.745 114.554 0.129 0.000 2.985 295 T HA 0.005 nan 4.350 nan 0.000 0.266 295 T C 1.369 176.044 174.700 -0.042 0.000 1.076 295 T CA 3.082 65.269 62.100 0.144 0.000 1.135 295 T CB -0.495 68.544 68.868 0.286 0.000 0.890 295 T HN -0.408 7.896 8.240 0.123 0.010 0.480 296 A N 1.477 124.271 122.820 -0.042 0.000 1.873 296 A HA -0.173 nan 4.320 nan 0.000 0.215 296 A C 1.680 179.196 177.584 -0.114 0.000 1.186 296 A CA 3.227 55.194 52.037 -0.116 0.000 0.616 296 A CB -0.762 18.200 19.000 -0.063 0.000 0.823 296 A HN -0.300 7.770 8.150 0.007 0.085 0.442 297 V N -0.783 119.100 119.914 -0.052 0.000 2.287 297 V HA -0.504 nan 4.120 nan 0.000 0.248 297 V C 1.828 177.886 176.094 -0.060 0.000 1.053 297 V CA 4.471 66.748 62.300 -0.039 0.000 1.027 297 V CB -1.256 30.563 31.823 -0.007 0.000 0.646 297 V HN 0.344 8.520 8.190 -0.023 0.000 0.447 298 A N -1.124 121.663 122.820 -0.055 0.000 1.940 298 A HA -0.338 nan 4.320 nan 0.000 0.219 298 A C 2.255 179.730 177.584 -0.182 0.000 1.176 298 A CA 3.271 55.259 52.037 -0.081 0.000 0.631 298 A CB -0.804 18.180 19.000 -0.027 0.000 0.814 298 A HN -0.275 7.863 8.150 -0.020 0.000 0.446 299 L N -3.805 117.262 121.223 -0.260 0.000 2.093 299 L HA -0.423 nan 4.340 nan 0.000 0.208 299 L C 2.332 179.031 176.870 -0.285 0.000 1.085 299 L CA 2.988 57.617 54.840 -0.352 0.000 0.755 299 L CB -0.309 41.412 42.059 -0.563 0.000 0.904 299 L HN -0.189 7.885 8.230 -0.242 0.010 0.435 300 T N 2.446 116.879 114.554 -0.201 0.000 2.737 300 T HA -0.315 nan 4.350 nan 0.000 0.265 300 T C 2.215 176.892 174.700 -0.039 0.000 1.038 300 T CA 4.819 66.855 62.100 -0.107 0.000 1.144 300 T CB -0.387 68.475 68.868 -0.011 0.000 0.866 300 T HN -0.344 7.699 8.240 -0.183 0.087 0.434 301 L N -0.791 120.417 121.223 -0.025 0.000 2.191 301 L HA -0.386 nan 4.340 nan 0.000 0.212 301 L C 1.727 178.544 176.870 -0.088 0.000 1.103 301 L CA 3.026 57.868 54.840 0.004 0.000 0.769 301 L CB -0.634 41.415 42.059 -0.017 0.000 0.908 301 L HN 0.192 8.392 8.230 -0.050 0.000 0.438 302 S N -0.284 115.317 115.700 -0.165 0.000 2.371 302 S HA -0.196 nan 4.470 nan 0.000 0.224 302 S C 2.377 176.812 174.600 -0.275 0.000 1.029 302 S CA 3.376 61.446 58.200 -0.216 0.000 0.978 302 S CB -0.426 62.648 63.200 -0.210 0.000 0.833 302 S HN -0.405 7.688 8.310 -0.166 0.118 0.466 303 C N 1.861 120.943 119.300 -0.363 0.000 2.411 303 C HA -0.192 nan 4.460 nan 0.000 0.279 303 C C 0.586 175.221 174.990 -0.592 0.000 1.288 303 C CA 3.166 61.867 59.018 -0.529 0.000 1.764 303 C CB -0.786 26.414 27.740 -0.900 0.000 1.974 303 C HN -0.564 7.458 8.230 -0.346 0.000 0.498 304 F N -3.743 116.139 119.950 -0.114 0.000 2.819 304 F HA 0.049 nan 4.527 nan 0.000 0.294 304 F C -0.748 174.954 175.800 -0.163 0.000 1.166 304 F CA -1.572 56.355 58.000 -0.122 0.000 1.374 304 F CB -0.955 37.837 39.000 -0.346 0.000 0.956 304 F HN -0.898 7.055 8.300 -0.360 0.131 0.509 305 G N -1.030 107.337 108.800 -0.722 0.000 2.259 305 G HA2 -0.362 nan 3.960 nan 0.000 0.217 305 G HA3 -0.362 nan 3.960 nan 0.000 0.217 305 G C -0.239 174.323 174.900 -0.563 0.000 1.001 305 G CA -0.039 44.368 45.100 -1.155 0.000 0.627 305 G HN -0.506 7.270 8.290 -0.725 0.079 0.501 306 T N 5.536 119.911 114.554 -0.298 0.000 2.761 306 T HA -0.118 nan 4.350 nan 0.000 0.287 306 T C -1.042 173.547 174.700 -0.184 0.000 0.931 306 T CA 1.799 63.792 62.100 -0.179 0.000 1.164 306 T CB -0.501 68.306 68.868 -0.102 0.000 0.876 306 T HN -0.228 7.871 8.240 -0.234 0.000 0.534 307 K N 5.704 126.016 120.400 -0.147 0.000 2.123 307 K HA 0.402 nan 4.320 nan 0.000 0.259 307 K C 1.581 178.149 176.600 -0.054 0.000 0.960 307 K CA -1.199 55.028 56.287 -0.101 0.000 0.872 307 K CB 1.291 33.741 32.500 -0.083 0.000 1.079 307 K HN -0.414 7.921 8.250 -0.139 -0.169 0.440 308 R N 3.688 124.170 120.500 -0.030 0.000 2.148 308 R HA -0.215 nan 4.340 nan 0.000 0.223 308 R C 1.141 177.442 176.300 0.002 0.000 1.088 308 R CA 2.538 58.636 56.100 -0.003 0.000 0.985 308 R CB -0.145 30.166 30.300 0.019 0.000 0.880 308 R HN 0.323 8.757 8.270 -0.033 -0.184 0.451 309 E N -2.173 118.027 120.200 -0.000 0.000 2.478 309 E HA -0.101 nan 4.350 nan 0.000 0.198 309 E C -0.387 176.211 176.600 -0.003 0.000 1.046 309 E CA -0.212 56.191 56.400 0.005 0.000 0.870 309 E CB -0.128 29.579 29.700 0.011 0.000 0.818 309 E HN -0.074 8.262 8.360 -0.004 0.022 0.527 310 G N 0.077 108.867 108.800 -0.016 0.000 2.612 310 G HA2 -0.279 nan 3.960 nan 0.000 0.686 310 G HA3 -0.279 nan 3.960 nan 0.000 0.686 310 G C -2.093 172.787 174.900 -0.033 0.000 1.274 310 G CA -0.736 44.352 45.100 -0.021 0.000 0.849 310 G HN -0.410 7.682 8.290 -0.022 0.185 0.595 311 N N -0.103 118.577 118.700 -0.034 0.000 2.242 311 N HA 0.357 nan 4.740 nan 0.000 0.292 311 N C -1.460 174.049 175.510 -0.002 0.000 1.125 311 N CA -0.556 52.460 53.050 -0.057 0.000 0.783 311 N CB 2.974 41.428 38.487 -0.054 0.000 1.558 311 N HN 0.689 9.053 8.380 -0.027 0.000 0.472 312 H N -2.180 116.886 119.070 -0.008 0.000 2.894 312 H HA 0.430 nan 4.556 nan 0.000 0.367 312 H C -2.098 173.320 175.328 0.149 0.000 1.144 312 H CA -0.647 55.420 56.048 0.031 0.000 1.180 312 H CB 2.267 31.988 29.762 -0.069 0.000 1.758 312 H HN 0.030 8.135 8.280 -0.291 0.000 0.541 313 K N 3.275 123.926 120.400 0.418 0.000 2.412 313 K HA 0.202 nan 4.320 nan 0.000 0.281 313 K C -1.740 175.042 176.600 0.303 0.000 1.027 313 K CA -1.594 54.846 56.287 0.255 0.000 0.989 313 K CB 0.126 32.736 32.500 0.184 0.000 0.935 313 K HN 0.106 8.696 8.250 0.567 0.000 0.475 314 P HA -0.041 nan 4.420 nan 0.000 0.269 314 P C -0.844 176.512 177.300 0.094 0.000 1.209 314 P CA 0.485 63.673 63.100 0.146 0.000 0.776 314 P CB 0.215 31.953 31.700 0.062 0.000 0.876 315 E N -3.756 116.494 120.200 0.083 0.000 4.028 315 E HA -0.339 nan 4.350 nan 0.000 0.343 315 E C -0.723 175.860 176.600 -0.029 0.000 0.700 315 E CA 1.356 57.770 56.400 0.023 0.000 1.288 315 E CB -0.852 28.852 29.700 0.006 0.000 1.677 315 E HN 0.496 8.928 8.360 0.121 0.000 0.424 316 T N 2.060 116.580 114.554 -0.056 0.000 2.738 316 T HA 0.169 nan 4.350 nan 0.000 0.298 316 T C -0.956 173.574 174.700 -0.283 0.000 0.962 316 T CA 0.183 62.131 62.100 -0.253 0.000 0.972 316 T CB 0.380 68.963 68.868 -0.476 0.000 0.928 316 T HN -0.604 7.591 8.240 0.031 0.064 0.474 317 D N 4.675 124.951 120.400 -0.206 0.000 2.393 317 D HA 0.033 nan 4.640 nan 0.000 0.232 317 D C -0.100 176.120 176.300 -0.133 0.000 1.192 317 D CA -0.551 53.386 54.000 -0.106 0.000 0.882 317 D CB 0.231 40.996 40.800 -0.058 0.000 1.038 317 D HN 0.353 8.607 8.370 -0.193 0.000 0.499 318 Y N 3.315 123.575 120.300 -0.066 0.000 2.632 318 Y HA -0.153 nan 4.550 nan 0.000 0.301 318 Y C 0.129 176.005 175.900 -0.041 0.000 1.172 318 Y CA 0.810 58.878 58.100 -0.052 0.000 1.328 318 Y CB -0.104 38.314 38.460 -0.070 0.000 1.016 318 Y HN 0.294 8.696 8.280 0.203 0.000 0.529 319 L N 0.000 121.266 121.223 0.071 0.000 2.949 319 L HA 0.000 nan 4.340 nan 0.000 0.249 319 L CA 0.000 54.863 54.840 0.038 0.000 0.813 319 L CB 0.000 42.075 42.059 0.027 0.000 0.961 319 L HN 0.000 8.264 8.230 0.039 -0.010 0.502