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 1tcd_1_A DATA FIRST_RESID 4 DATA SEQUENCE KPQPIAAANW KCNGSESLLV PLIETLNAAT FDHDVQCVVA PTFLHIPMTK DATA SEQUENCE ARLTNPKFQI AAQNAITRSG AFTGEVSLQI LKDYGISWVV LGHSERRLYY DATA SEQUENCE GETNEIVAEK VAQACAAGFH VIVCVGETNE EREAGRTAAV VLTQLAAVAQ DATA SEQUENCE KLSKEAWSRV VIAYEPVWAI GTGKVATPQQ AQEVHELLRR WVRSKLGTDI DATA SEQUENCE AAQLRILYGG SVTAKNARTL YQMRDINGFL VGGASLKPEF VEIIEATK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.632 176.600 0.053 0.000 0.988 4 K CA 0.000 56.301 56.287 0.023 0.000 0.838 4 K CB 0.000 32.505 32.500 0.008 0.000 1.064 5 P HA -0.015 nan 4.420 nan 0.000 0.274 5 P C -0.924 176.430 177.300 0.090 0.000 1.260 5 P CA -0.539 62.603 63.100 0.070 0.000 0.793 5 P CB 0.569 32.312 31.700 0.072 0.000 1.048 6 Q N 1.277 121.127 119.800 0.082 0.000 2.263 6 Q HA 0.052 4.392 4.340 -0.000 0.000 0.289 6 Q C -1.899 174.149 176.000 0.080 0.000 1.061 6 Q CA -1.182 54.666 55.803 0.075 0.000 0.927 6 Q CB 0.168 28.937 28.738 0.052 0.000 1.154 6 Q HN 0.250 nan 8.270 nan 0.000 0.378 7 P HA 0.198 nan 4.420 nan 0.000 0.274 7 P C -0.688 176.594 177.300 -0.029 0.000 1.246 7 P CA 0.102 63.237 63.100 0.059 0.000 0.795 7 P CB 0.829 32.546 31.700 0.027 0.000 1.006 8 I N 0.200 120.746 120.570 -0.039 0.000 2.582 8 I HA 0.503 4.673 4.170 -0.000 0.000 0.292 8 I C -0.450 175.619 176.117 -0.080 0.000 1.066 8 I CA -0.973 60.280 61.300 -0.079 0.000 1.053 8 I CB 2.254 40.260 38.000 0.010 0.000 1.241 8 I HN 0.286 nan 8.210 nan 0.000 0.421 9 A N 5.010 127.755 122.820 -0.126 0.000 2.323 9 A HA 0.868 5.188 4.320 -0.000 0.000 0.305 9 A C -0.518 177.122 177.584 0.093 0.000 1.275 9 A CA -0.456 51.586 52.037 0.008 0.000 0.804 9 A CB 0.859 19.755 19.000 -0.174 0.000 1.152 9 A HN 0.739 nan 8.150 nan 0.000 0.487 10 A N 1.944 124.856 122.820 0.154 0.000 2.304 10 A HA 0.802 5.122 4.320 -0.000 0.000 0.323 10 A C 0.197 177.806 177.584 0.042 0.000 1.195 10 A CA 0.019 52.091 52.037 0.058 0.000 0.826 10 A CB 0.968 19.969 19.000 0.002 0.000 1.184 10 A HN 1.987 nan 8.150 nan 0.000 0.496 11 A N 2.653 125.368 122.820 -0.175 0.000 2.258 11 A HA 0.582 4.902 4.320 -0.000 0.000 0.316 11 A C -0.250 177.122 177.584 -0.354 0.000 1.279 11 A CA -0.623 51.172 52.037 -0.404 0.000 0.876 11 A CB 0.094 18.623 19.000 -0.785 0.000 1.170 11 A HN 0.780 nan 8.150 nan 0.000 0.520 12 N N 2.941 121.535 118.700 -0.177 0.000 2.546 12 N HA 0.182 4.921 4.740 -0.000 0.000 0.238 12 N C -0.055 175.454 175.510 -0.003 0.000 0.984 12 N CA -0.730 52.227 53.050 -0.156 0.000 0.935 12 N CB 0.248 38.671 38.487 -0.107 0.000 1.122 12 N HN 0.645 nan 8.380 nan 0.000 0.510 13 W N 3.618 124.828 121.300 -0.149 0.000 2.961 13 W HA 0.126 4.786 4.660 -0.000 0.000 0.240 13 W C 0.904 177.357 176.519 -0.111 0.000 1.305 13 W CA -0.371 56.898 57.345 -0.127 0.000 1.465 13 W CB -0.839 28.559 29.460 -0.104 0.000 1.135 13 W HN 0.519 nan 8.180 nan 0.000 0.688 14 K N -0.902 119.526 120.400 0.047 0.000 2.270 14 K HA -0.354 3.965 4.320 -0.000 0.000 0.207 14 K C 0.414 177.017 176.600 0.005 0.000 1.544 14 K CA 1.259 57.526 56.287 -0.034 0.000 0.722 14 K CB -1.591 30.885 32.500 -0.040 0.000 0.685 14 K HN 0.059 nan 8.250 nan 0.000 0.933 15 C N 3.532 122.832 119.300 -0.001 0.000 3.025 15 C HA 0.208 4.668 4.460 -0.000 0.000 0.547 15 C C -0.530 174.482 174.990 0.036 0.000 1.058 15 C CA -0.301 58.723 59.018 0.010 0.000 1.164 15 C CB -2.368 25.377 27.740 0.009 0.000 1.405 15 C HN 0.351 nan 8.230 nan 0.000 0.610 16 N N 1.121 119.860 118.700 0.066 0.000 2.416 16 N HA 0.752 5.492 4.740 -0.000 0.000 0.276 16 N C -0.510 175.044 175.510 0.072 0.000 1.261 16 N CA 0.237 53.312 53.050 0.043 0.000 0.790 16 N CB 2.174 40.656 38.487 -0.010 0.000 1.554 16 N HN 0.711 nan 8.380 nan 0.000 0.481 17 G N -0.218 108.578 108.800 -0.005 0.000 2.348 17 G HA2 0.309 4.268 3.960 -0.000 0.000 0.606 17 G HA3 0.309 4.268 3.960 -0.000 0.000 0.606 17 G C -1.404 173.440 174.900 -0.093 0.000 1.466 17 G CA -0.256 44.771 45.100 -0.121 0.000 0.950 17 G HN 0.935 nan 8.290 nan 0.000 0.657 18 S N -0.761 114.772 115.700 -0.279 0.000 2.567 18 S HA 0.627 5.096 4.470 -0.000 0.000 0.270 18 S C 0.662 175.114 174.600 -0.246 0.000 1.152 18 S CA 0.391 58.490 58.200 -0.169 0.000 0.835 18 S CB 1.571 64.725 63.200 -0.076 0.000 1.115 18 S HN 0.862 nan 8.310 nan 0.000 0.459 19 E N 1.584 121.700 120.200 -0.140 0.000 2.051 19 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 19 E C 2.079 178.615 176.600 -0.106 0.000 0.991 19 E CA 1.685 58.016 56.400 -0.115 0.000 0.799 19 E CB -0.391 29.287 29.700 -0.036 0.000 0.748 19 E HN 0.815 nan 8.360 nan 0.000 0.449 20 S N 1.496 117.146 115.700 -0.084 0.000 2.382 20 S HA -0.156 4.313 4.470 -0.000 0.000 0.228 20 S C 2.114 176.652 174.600 -0.103 0.000 1.027 20 S CA 0.798 58.953 58.200 -0.076 0.000 0.991 20 S CB -0.466 62.700 63.200 -0.057 0.000 0.823 20 S HN 0.199 nan 8.310 nan 0.000 0.469 21 L N 0.750 121.891 121.223 -0.137 0.000 2.023 21 L HA 0.155 4.495 4.340 -0.000 0.000 0.205 21 L C 2.428 179.166 176.870 -0.220 0.000 1.073 21 L CA 1.223 55.959 54.840 -0.173 0.000 0.745 21 L CB -0.276 41.661 42.059 -0.204 0.000 0.900 21 L HN 0.278 nan 8.230 nan 0.000 0.435 22 L N -1.360 119.701 121.223 -0.270 0.000 2.141 22 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 22 L C 2.413 179.181 176.870 -0.170 0.000 1.094 22 L CA 0.518 55.179 54.840 -0.298 0.000 0.763 22 L CB -0.487 41.366 42.059 -0.343 0.000 0.908 22 L HN 0.130 nan 8.230 nan 0.000 0.437 23 V N 0.508 120.351 119.914 -0.119 0.000 2.255 23 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 23 V C -0.125 175.928 176.094 -0.067 0.000 1.051 23 V CA 2.170 64.427 62.300 -0.071 0.000 1.018 23 V CB -1.462 30.329 31.823 -0.053 0.000 0.641 23 V HN 0.352 nan 8.190 nan 0.000 0.445 24 P HA -0.128 nan 4.420 nan 0.000 0.218 24 P C 1.833 179.094 177.300 -0.065 0.000 1.149 24 P CA 1.055 64.117 63.100 -0.064 0.000 0.817 24 P CB -0.052 31.609 31.700 -0.065 0.000 0.785 25 L N -0.737 120.426 121.223 -0.099 0.000 2.027 25 L HA -0.091 4.249 4.340 -0.000 0.000 0.206 25 L C 2.163 179.012 176.870 -0.036 0.000 1.074 25 L CA 1.737 56.523 54.840 -0.090 0.000 0.745 25 L CB -1.208 40.728 42.059 -0.205 0.000 0.898 25 L HN -0.157 nan 8.230 nan 0.000 0.433 26 I N -0.357 120.192 120.570 -0.035 0.000 2.226 26 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 26 I C 2.397 178.487 176.117 -0.044 0.000 1.100 26 I CA 1.379 62.670 61.300 -0.014 0.000 1.374 26 I CB -0.354 37.653 38.000 0.011 0.000 1.057 26 I HN 0.349 nan 8.210 nan 0.000 0.413 27 E N 0.152 120.329 120.200 -0.038 0.000 2.085 27 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 27 E C 2.127 178.704 176.600 -0.037 0.000 0.994 27 E CA 1.947 58.324 56.400 -0.038 0.000 0.801 27 E CB -0.186 29.495 29.700 -0.032 0.000 0.743 27 E HN 0.484 nan 8.360 nan 0.000 0.453 28 T N 1.378 115.917 114.554 -0.025 0.000 2.788 28 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 28 T C 1.647 176.346 174.700 -0.001 0.000 1.044 28 T CA 0.649 62.745 62.100 -0.006 0.000 1.139 28 T CB -0.019 68.861 68.868 0.020 0.000 0.867 28 T HN 0.008 nan 8.240 nan 0.000 0.454 29 L N 1.673 122.883 121.223 -0.022 0.000 2.156 29 L HA 0.064 4.404 4.340 -0.000 0.000 0.208 29 L C 2.183 178.967 176.870 -0.143 0.000 1.095 29 L CA 1.353 56.143 54.840 -0.083 0.000 0.770 29 L CB -1.410 40.472 42.059 -0.294 0.000 0.914 29 L HN 0.217 nan 8.230 nan 0.000 0.439 30 N N 0.087 118.714 118.700 -0.123 0.000 2.171 30 N HA -0.063 4.677 4.740 -0.000 0.000 0.184 30 N C 1.869 177.338 175.510 -0.070 0.000 1.021 30 N CA 1.393 54.389 53.050 -0.090 0.000 0.854 30 N CB 0.000 38.447 38.487 -0.067 0.000 0.994 30 N HN 0.276 nan 8.380 nan 0.000 0.426 31 A N 0.854 123.634 122.820 -0.067 0.000 1.929 31 A HA 0.257 4.577 4.320 -0.000 0.000 0.216 31 A C 1.182 178.694 177.584 -0.120 0.000 1.176 31 A CA 0.771 52.765 52.037 -0.072 0.000 0.628 31 A CB -0.710 18.259 19.000 -0.053 0.000 0.816 31 A HN 0.295 nan 8.150 nan 0.000 0.444 32 A N -0.080 122.653 122.820 -0.145 0.000 2.540 32 A HA 0.461 4.781 4.320 -0.000 0.000 0.239 32 A C 0.256 177.504 177.584 -0.560 0.000 1.061 32 A CA 0.641 52.482 52.037 -0.326 0.000 0.758 32 A CB -0.181 18.668 19.000 -0.252 0.000 0.991 32 A HN 0.274 nan 8.150 nan 0.000 0.502 33 T N 2.330 116.483 114.554 -0.668 0.000 2.841 33 T HA 0.621 4.971 4.350 -0.000 0.000 0.283 33 T C -1.147 173.103 174.700 -0.750 0.000 1.000 33 T CA 0.046 61.812 62.100 -0.557 0.000 0.977 33 T CB 0.443 69.169 68.868 -0.236 0.000 0.979 33 T HN 0.350 nan 8.240 nan 0.000 0.446 34 F N 1.842 121.804 119.950 0.019 0.000 2.477 34 F HA 0.400 4.927 4.527 -0.000 0.000 0.335 34 F C 1.133 176.928 175.800 -0.009 0.000 1.130 34 F CA -1.226 56.773 58.000 -0.001 0.000 0.948 34 F CB 1.319 40.259 39.000 -0.101 0.000 1.154 34 F HN 0.506 nan 8.300 nan 0.000 0.439 35 D N 0.333 120.854 120.400 0.202 0.000 2.091 35 D HA -0.107 4.533 4.640 -0.000 0.000 0.199 35 D C 1.109 177.495 176.300 0.143 0.000 0.980 35 D CA 1.249 55.333 54.000 0.141 0.000 0.831 35 D CB -0.241 40.633 40.800 0.123 0.000 0.987 35 D HN 0.559 nan 8.370 nan 0.000 0.460 36 H N 1.160 120.271 119.070 0.068 0.000 2.801 36 H HA 0.075 4.631 4.556 -0.000 0.000 0.377 36 H C -0.315 175.025 175.328 0.021 0.000 1.304 36 H CA -0.006 56.063 56.048 0.035 0.000 1.451 36 H CB 0.231 30.002 29.762 0.014 0.000 1.474 36 H HN -0.153 nan 8.280 nan 0.000 0.620 37 D N 0.748 121.145 120.400 -0.005 0.000 2.338 37 D HA 0.289 4.929 4.640 -0.000 0.000 0.255 37 D C -0.928 175.271 176.300 -0.168 0.000 1.237 37 D CA -0.118 53.836 54.000 -0.077 0.000 0.883 37 D CB -0.135 40.674 40.800 0.015 0.000 1.087 37 D HN 0.415 nan 8.370 nan 0.000 0.485 38 V N 3.633 123.370 119.914 -0.294 0.000 2.969 38 V HA 0.383 4.502 4.120 -0.000 0.000 0.304 38 V C -1.725 174.188 176.094 -0.302 0.000 1.192 38 V CA -0.785 61.324 62.300 -0.318 0.000 0.962 38 V CB 2.262 33.757 31.823 -0.546 0.000 1.045 38 V HN 0.477 nan 8.190 nan 0.000 0.428 39 Q N 4.661 124.305 119.800 -0.260 0.000 2.368 39 Q HA 0.555 4.895 4.340 -0.000 0.000 0.256 39 Q C -0.974 174.753 176.000 -0.455 0.000 0.980 39 Q CA -0.052 55.570 55.803 -0.303 0.000 0.887 39 Q CB 0.940 29.568 28.738 -0.184 0.000 1.221 39 Q HN 0.903 nan 8.270 nan 0.000 0.458 40 C N 3.316 122.232 119.300 -0.639 0.000 2.365 40 C HA 0.856 5.316 4.460 -0.000 0.000 0.351 40 C C -0.372 174.206 174.990 -0.687 0.000 1.240 40 C CA -0.735 57.783 59.018 -0.833 0.000 2.062 40 C CB 0.723 27.416 27.740 -1.745 0.000 2.387 40 C HN 0.677 nan 8.230 nan 0.000 0.537 41 V N 3.063 122.706 119.914 -0.451 0.000 2.841 41 V HA 0.737 4.857 4.120 -0.000 0.000 0.310 41 V C -0.444 175.544 176.094 -0.177 0.000 1.090 41 V CA -0.487 61.578 62.300 -0.391 0.000 0.930 41 V CB 1.906 33.390 31.823 -0.565 0.000 1.014 41 V HN 0.805 nan 8.190 nan 0.000 0.425 42 V N 0.778 120.572 119.914 -0.200 0.000 2.656 42 V HA 1.012 5.132 4.120 -0.000 0.000 0.307 42 V C -0.151 175.618 176.094 -0.542 0.000 1.051 42 V CA -0.748 61.293 62.300 -0.432 0.000 0.893 42 V CB 1.792 33.347 31.823 -0.446 0.000 0.999 42 V HN 1.255 nan 8.190 nan 0.000 0.426 43 A N 5.574 127.959 122.820 -0.724 0.000 2.536 43 A HA 0.920 5.240 4.320 -0.000 0.000 0.329 43 A C -2.758 174.498 177.584 -0.548 0.000 1.321 43 A CA -1.633 50.108 52.037 -0.494 0.000 0.804 43 A CB 0.611 19.430 19.000 -0.301 0.000 1.126 43 A HN 0.736 nan 8.150 nan 0.000 0.480 44 P HA 0.375 nan 4.420 nan 0.000 0.279 44 P C 0.526 177.784 177.300 -0.070 0.000 1.276 44 P CA -0.232 62.820 63.100 -0.080 0.000 0.801 44 P CB 0.536 32.294 31.700 0.097 0.000 1.127 45 T N -2.138 112.438 114.554 0.037 0.000 2.898 45 T HA 0.122 4.472 4.350 -0.000 0.000 0.301 45 T C 0.973 175.574 174.700 -0.165 0.000 1.049 45 T CA -0.018 61.977 62.100 -0.175 0.000 1.095 45 T CB -0.425 68.365 68.868 -0.131 0.000 0.976 45 T HN 0.071 nan 8.240 nan 0.000 0.539 46 F N 1.174 121.070 119.950 -0.089 0.000 2.085 46 F HA -0.099 4.427 4.527 -0.000 0.000 0.299 46 F C 2.236 177.949 175.800 -0.144 0.000 1.096 46 F CA 1.355 59.287 58.000 -0.113 0.000 1.227 46 F CB -1.276 37.655 39.000 -0.114 0.000 0.983 46 F HN 0.483 nan 8.300 nan 0.000 0.482 47 L N -0.751 120.458 121.223 -0.023 0.000 2.265 47 L HA -0.203 4.137 4.340 -0.000 0.000 0.215 47 L C 1.841 178.619 176.870 -0.154 0.000 1.117 47 L CA 1.973 56.721 54.840 -0.153 0.000 0.782 47 L CB -0.687 41.196 42.059 -0.294 0.000 0.914 47 L HN 0.261 nan 8.230 nan 0.000 0.441 48 H N -2.322 116.785 119.070 0.063 0.000 2.586 48 H HA 0.196 4.752 4.556 -0.000 0.000 0.273 48 H C 2.080 177.456 175.328 0.080 0.000 0.997 48 H CA 0.020 56.118 56.048 0.083 0.000 1.177 48 H CB 0.370 30.212 29.762 0.134 0.000 1.471 48 H HN 0.266 nan 8.280 nan 0.000 0.538 49 I N 1.401 122.043 120.570 0.120 0.000 2.208 49 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 49 I C -0.716 175.461 176.117 0.100 0.000 1.097 49 I CA 1.040 62.385 61.300 0.076 0.000 1.363 49 I CB -0.856 37.152 38.000 0.014 0.000 1.051 49 I HN 0.224 nan 8.210 nan 0.000 0.413 50 P HA -0.211 nan 4.420 nan 0.000 0.214 50 P C 1.892 179.296 177.300 0.173 0.000 1.163 50 P CA 1.697 64.898 63.100 0.169 0.000 0.883 50 P CB -0.167 31.610 31.700 0.128 0.000 0.788 51 M N -2.532 117.158 119.600 0.151 0.000 2.229 51 M HA -0.061 4.419 4.480 -0.000 0.000 0.264 51 M C 1.529 177.901 176.300 0.120 0.000 1.063 51 M CA 2.162 57.537 55.300 0.126 0.000 1.114 51 M CB -1.567 31.103 32.600 0.117 0.000 1.387 51 M HN -0.246 nan 8.290 nan 0.000 0.420 52 T N 1.005 115.646 114.554 0.145 0.000 2.812 52 T HA -0.087 4.263 4.350 -0.000 0.000 0.264 52 T C 1.777 176.538 174.700 0.101 0.000 1.042 52 T CA 1.835 64.015 62.100 0.133 0.000 1.140 52 T CB -0.162 68.791 68.868 0.143 0.000 0.870 52 T HN 0.474 nan 8.240 nan 0.000 0.445 53 K N 1.167 121.642 120.400 0.125 0.000 2.063 53 K HA -0.015 4.305 4.320 -0.000 0.000 0.208 53 K C 2.376 179.033 176.600 0.095 0.000 1.048 53 K CA 1.238 57.600 56.287 0.126 0.000 0.928 53 K CB -0.321 32.304 32.500 0.208 0.000 0.713 53 K HN 0.267 nan 8.250 nan 0.000 0.442 54 A N 0.840 123.720 122.820 0.100 0.000 1.969 54 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 54 A C 1.840 179.453 177.584 0.048 0.000 1.169 54 A CA 1.453 53.532 52.037 0.070 0.000 0.635 54 A CB -0.245 18.801 19.000 0.076 0.000 0.810 54 A HN 0.348 nan 8.150 nan 0.000 0.445 55 R N -2.071 118.457 120.500 0.047 0.000 2.250 55 R HA 0.256 4.596 4.340 -0.000 0.000 0.194 55 R C -0.237 176.069 176.300 0.010 0.000 0.927 55 R CA -0.356 55.760 56.100 0.026 0.000 1.052 55 R CB -0.084 30.230 30.300 0.024 0.000 1.055 55 R HN 0.332 nan 8.270 nan 0.000 0.537 56 L N 3.089 124.320 121.223 0.013 0.000 2.515 56 L HA 0.042 4.382 4.340 -0.000 0.000 0.281 56 L C 1.059 177.925 176.870 -0.006 0.000 1.131 56 L CA 0.747 55.572 54.840 -0.024 0.000 0.905 56 L CB 0.876 42.918 42.059 -0.028 0.000 1.246 56 L HN 0.146 nan 8.230 nan 0.000 0.463 57 T N -0.000 114.545 114.554 -0.015 0.000 3.060 57 T HA 0.084 4.433 4.350 -0.000 0.000 0.249 57 T C 0.945 175.663 174.700 0.031 0.000 1.079 57 T CA -0.304 61.802 62.100 0.011 0.000 1.013 57 T CB -0.361 68.510 68.868 0.004 0.000 0.975 57 T HN 0.494 nan 8.240 nan 0.000 0.518 58 N N 3.645 122.362 118.700 0.029 0.000 2.434 58 N HA 0.068 4.808 4.740 -0.000 0.000 0.268 58 N C -1.279 174.348 175.510 0.195 0.000 1.256 58 N CA -1.266 51.854 53.050 0.117 0.000 0.914 58 N CB 1.545 40.124 38.487 0.154 0.000 1.088 58 N HN 0.191 nan 8.380 nan 0.000 0.478 59 P HA -0.162 nan 4.420 nan 0.000 0.218 59 P C 0.481 177.849 177.300 0.113 0.000 1.146 59 P CA 1.371 64.535 63.100 0.108 0.000 0.813 59 P CB 0.341 32.082 31.700 0.070 0.000 0.778 60 K N -1.604 118.894 120.400 0.163 0.000 2.486 60 K HA 0.048 4.368 4.320 -0.000 0.000 0.194 60 K C 0.488 177.017 176.600 -0.119 0.000 1.033 60 K CA 0.342 56.646 56.287 0.028 0.000 1.004 60 K CB -0.166 32.354 32.500 0.032 0.000 0.798 60 K HN 0.202 nan 8.250 nan 0.000 0.495 61 F N 1.302 121.233 119.950 -0.032 0.000 2.397 61 F HA 0.247 4.774 4.527 -0.000 0.000 0.331 61 F C 0.657 176.378 175.800 -0.132 0.000 1.090 61 F CA -0.461 57.489 58.000 -0.083 0.000 1.065 61 F CB 1.150 40.140 39.000 -0.016 0.000 1.184 61 F HN -0.211 nan 8.300 nan 0.000 0.499 62 Q N 2.657 122.394 119.800 -0.105 0.000 2.397 62 Q HA 0.542 4.882 4.340 -0.000 0.000 0.275 62 Q C -1.001 174.897 176.000 -0.170 0.000 1.090 62 Q CA -0.761 54.931 55.803 -0.185 0.000 0.809 62 Q CB 3.444 31.880 28.738 -0.502 0.000 1.362 62 Q HN 0.564 nan 8.270 nan 0.000 0.431 63 I N 1.120 121.654 120.570 -0.059 0.000 2.392 63 I HA 0.603 4.773 4.170 -0.000 0.000 0.295 63 I C -0.115 176.019 176.117 0.028 0.000 0.985 63 I CA -0.566 60.710 61.300 -0.041 0.000 1.221 63 I CB 1.644 39.657 38.000 0.021 0.000 1.366 63 I HN 0.537 nan 8.210 nan 0.000 0.467 64 A N 4.468 127.284 122.820 -0.008 0.000 2.386 64 A HA 0.919 5.239 4.320 -0.000 0.000 0.308 64 A C -0.529 177.088 177.584 0.055 0.000 1.128 64 A CA -0.604 51.505 52.037 0.121 0.000 0.789 64 A CB 1.562 20.642 19.000 0.133 0.000 1.325 64 A HN 0.774 nan 8.150 nan 0.000 0.437 65 A N -0.458 122.433 122.820 0.118 0.000 2.264 65 A HA 0.577 4.897 4.320 -0.000 0.000 0.304 65 A C 0.415 177.967 177.584 -0.055 0.000 1.100 65 A CA -0.352 51.719 52.037 0.056 0.000 0.839 65 A CB 0.584 19.712 19.000 0.214 0.000 1.121 65 A HN 0.856 nan 8.150 nan 0.000 0.496 66 Q N -0.584 119.089 119.800 -0.213 0.000 2.408 66 Q HA 0.106 4.446 4.340 -0.000 0.000 0.205 66 Q C -0.306 175.609 176.000 -0.141 0.000 0.919 66 Q CA 0.371 56.045 55.803 -0.214 0.000 0.932 66 Q CB 0.257 28.797 28.738 -0.329 0.000 1.058 66 Q HN 0.743 nan 8.270 nan 0.000 0.517 67 N N -1.234 117.426 118.700 -0.068 0.000 3.322 67 N HA 0.522 5.262 4.740 -0.000 0.000 0.233 67 N C -2.221 173.382 175.510 0.155 0.000 1.399 67 N CA -0.051 53.014 53.050 0.025 0.000 0.894 67 N CB 1.194 39.691 38.487 0.017 0.000 1.440 67 N HN -0.026 nan 8.380 nan 0.000 0.503 68 A N 0.429 123.269 122.820 0.033 0.000 2.608 68 A HA 0.689 5.009 4.320 -0.000 0.000 0.292 68 A C -1.322 176.197 177.584 -0.108 0.000 1.066 68 A CA -0.630 51.383 52.037 -0.041 0.000 0.676 68 A CB 0.484 19.392 19.000 -0.152 0.000 1.277 68 A HN 0.811 nan 8.150 nan 0.000 0.413 69 I N -1.596 118.882 120.570 -0.154 0.000 2.863 69 I HA 0.702 4.872 4.170 -0.000 0.000 0.311 69 I C 1.184 177.172 176.117 -0.215 0.000 1.026 69 I CA -0.122 61.052 61.300 -0.209 0.000 1.077 69 I CB 2.047 39.869 38.000 -0.296 0.000 1.262 69 I HN 0.716 nan 8.210 nan 0.000 0.461 70 T N -0.513 113.906 114.554 -0.225 0.000 2.995 70 T HA 0.184 4.534 4.350 -0.000 0.000 0.269 70 T C 0.735 175.350 174.700 -0.142 0.000 1.091 70 T CA 0.515 62.510 62.100 -0.175 0.000 1.128 70 T CB -0.216 68.564 68.868 -0.147 0.000 0.891 70 T HN 0.605 nan 8.240 nan 0.000 0.492 71 R N 0.877 121.265 120.500 -0.186 0.000 2.651 71 R HA 0.629 4.969 4.340 -0.000 0.000 0.278 71 R C -0.725 175.573 176.300 -0.003 0.000 1.010 71 R CA -0.689 55.367 56.100 -0.073 0.000 0.896 71 R CB 1.581 31.871 30.300 -0.017 0.000 1.211 71 R HN 0.139 nan 8.270 nan 0.000 0.456 72 S N -0.104 115.643 115.700 0.078 0.000 2.624 72 S HA 0.799 5.269 4.470 -0.000 0.000 0.263 72 S C 0.703 175.470 174.600 0.278 0.000 1.287 72 S CA 0.530 58.815 58.200 0.141 0.000 0.990 72 S CB 1.106 64.352 63.200 0.075 0.000 0.950 72 S HN 0.873 nan 8.310 nan 0.000 0.561 73 G N -0.258 108.680 108.800 0.232 0.000 2.288 73 G HA2 0.348 4.308 3.960 -0.000 0.000 0.227 73 G HA3 0.348 4.308 3.960 -0.000 0.000 0.227 73 G C -0.953 173.833 174.900 -0.191 0.000 1.339 73 G CA -0.372 44.767 45.100 0.065 0.000 1.057 73 G HN 1.095 nan 8.290 nan 0.000 0.470 74 A N 0.002 122.429 122.820 -0.654 0.000 3.037 74 A HA 0.677 4.996 4.320 -0.000 0.000 0.272 74 A C -0.674 176.278 177.584 -1.053 0.000 1.723 74 A CA 0.075 51.709 52.037 -0.671 0.000 1.413 74 A CB -1.265 17.429 19.000 -0.510 0.000 1.112 74 A HN 1.034 nan 8.150 nan 0.000 0.606 75 F N 0.398 120.329 119.950 -0.032 0.000 2.794 75 F HA 0.195 4.722 4.527 -0.000 0.000 0.353 75 F C 0.645 176.420 175.800 -0.043 0.000 1.371 75 F CA -0.660 57.320 58.000 -0.035 0.000 1.173 75 F CB 0.353 39.329 39.000 -0.041 0.000 1.693 75 F HN 0.156 nan 8.300 nan 0.000 0.606 76 T N 0.860 115.438 114.554 0.040 0.000 2.923 76 T HA 0.316 4.666 4.350 -0.000 0.000 0.304 76 T C 1.292 176.010 174.700 0.030 0.000 1.044 76 T CA 1.782 63.891 62.100 0.016 0.000 1.141 76 T CB 0.625 69.489 68.868 -0.007 0.000 1.023 76 T HN 1.010 nan 8.240 nan 0.000 0.533 77 G N 2.508 111.310 108.800 0.003 0.000 2.284 77 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.247 77 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.247 77 G C 0.147 175.027 174.900 -0.033 0.000 1.012 77 G CA 0.018 45.113 45.100 -0.009 0.000 0.618 77 G HN 0.653 nan 8.290 nan 0.000 0.521 78 E N -0.268 119.916 120.200 -0.026 0.000 2.292 78 E HA 0.681 5.030 4.350 -0.000 0.000 0.258 78 E C -0.219 176.259 176.600 -0.202 0.000 1.115 78 E CA -0.554 55.792 56.400 -0.089 0.000 0.929 78 E CB 1.982 31.654 29.700 -0.046 0.000 1.161 78 E HN 0.347 nan 8.360 nan 0.000 0.453 79 V N 1.209 120.925 119.914 -0.329 0.000 2.525 79 V HA 0.205 4.325 4.120 -0.000 0.000 0.299 79 V C 0.080 176.021 176.094 -0.254 0.000 1.034 79 V CA -0.740 61.306 62.300 -0.424 0.000 0.863 79 V CB 1.692 32.932 31.823 -0.971 0.000 0.999 79 V HN 0.764 nan 8.190 nan 0.000 0.423 80 S N 4.734 120.341 115.700 -0.155 0.000 2.669 80 S HA 0.548 5.018 4.470 -0.000 0.000 0.270 80 S C 1.050 175.607 174.600 -0.072 0.000 1.225 80 S CA -0.684 57.451 58.200 -0.109 0.000 0.991 80 S CB 1.127 64.294 63.200 -0.056 0.000 0.987 80 S HN 0.516 nan 8.310 nan 0.000 0.552 81 L N 0.444 121.617 121.223 -0.083 0.000 2.046 81 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 81 L C 2.782 179.756 176.870 0.173 0.000 1.077 81 L CA 1.314 56.115 54.840 -0.065 0.000 0.747 81 L CB -0.667 41.288 42.059 -0.173 0.000 0.896 81 L HN 0.668 nan 8.230 nan 0.000 0.432 82 Q N -0.014 119.848 119.800 0.103 0.000 2.084 82 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 82 Q C 2.106 178.173 176.000 0.112 0.000 0.978 82 Q CA 1.566 57.438 55.803 0.115 0.000 0.844 82 Q CB -0.345 28.432 28.738 0.066 0.000 0.898 82 Q HN 0.473 nan 8.270 nan 0.000 0.426 83 I N -0.209 120.405 120.570 0.073 0.000 2.361 83 I HA -0.251 3.919 4.170 -0.000 0.000 0.251 83 I C 1.794 177.984 176.117 0.123 0.000 1.133 83 I CA 0.869 62.210 61.300 0.067 0.000 1.413 83 I CB -0.148 37.851 38.000 -0.003 0.000 1.073 83 I HN 0.181 nan 8.210 nan 0.000 0.424 84 L N 0.270 121.593 121.223 0.166 0.000 2.072 84 L HA -0.184 4.156 4.340 -0.000 0.000 0.205 84 L C 2.600 179.641 176.870 0.284 0.000 1.079 84 L CA 1.235 56.231 54.840 0.260 0.000 0.752 84 L CB -0.487 41.788 42.059 0.360 0.000 0.906 84 L HN 0.145 nan 8.230 nan 0.000 0.436 85 K N 0.190 120.751 120.400 0.268 0.000 2.026 85 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 85 K C 1.628 178.265 176.600 0.062 0.000 1.048 85 K CA 1.868 58.189 56.287 0.056 0.000 0.929 85 K CB -0.014 32.506 32.500 0.033 0.000 0.713 85 K HN 0.217 nan 8.250 nan 0.000 0.439 86 D N -0.567 119.892 120.400 0.098 0.000 2.218 86 D HA -0.176 4.464 4.640 -0.000 0.000 0.204 86 D C 1.266 177.620 176.300 0.090 0.000 0.976 86 D CA 0.975 55.020 54.000 0.075 0.000 0.853 86 D CB -0.105 40.743 40.800 0.080 0.000 0.939 86 D HN 0.303 nan 8.370 nan 0.000 0.481 87 Y N -0.083 120.238 120.300 0.036 0.000 2.490 87 Y HA 0.244 4.794 4.550 -0.000 0.000 0.281 87 Y C 1.480 177.402 175.900 0.037 0.000 1.174 87 Y CA 0.715 58.839 58.100 0.040 0.000 1.295 87 Y CB 0.490 38.983 38.460 0.055 0.000 1.062 87 Y HN 0.060 nan 8.280 nan 0.000 0.522 88 G N 0.446 109.306 108.800 0.100 0.000 2.141 88 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.231 88 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.231 88 G C -0.268 174.695 174.900 0.105 0.000 0.984 88 G CA 0.098 45.229 45.100 0.051 0.000 0.660 88 G HN 0.115 nan 8.290 nan 0.000 0.525 89 I N 2.111 122.780 120.570 0.165 0.000 2.342 89 I HA 0.456 4.626 4.170 -0.000 0.000 0.291 89 I C 1.316 177.470 176.117 0.062 0.000 1.010 89 I CA 0.054 61.474 61.300 0.200 0.000 1.308 89 I CB 1.187 39.365 38.000 0.298 0.000 1.400 89 I HN 0.329 nan 8.210 nan 0.000 0.488 90 S N 3.248 119.002 115.700 0.090 0.000 2.701 90 S HA 0.242 4.711 4.470 -0.000 0.000 0.242 90 S C -0.481 174.245 174.600 0.210 0.000 1.025 90 S CA -0.519 57.574 58.200 -0.178 0.000 1.016 90 S CB -0.008 63.137 63.200 -0.093 0.000 0.977 90 S HN 0.516 nan 8.310 nan 0.000 0.546 91 W N 0.615 122.087 121.300 0.287 0.000 2.736 91 W HA 0.752 5.412 4.660 -0.000 0.000 0.335 91 W C -0.846 175.846 176.519 0.289 0.000 1.059 91 W CA -0.745 56.780 57.345 0.300 0.000 1.226 91 W CB 2.002 31.544 29.460 0.137 0.000 1.416 91 W HN -0.012 nan 8.180 nan 0.000 0.505 92 V N 3.835 123.981 119.914 0.386 0.000 2.932 92 V HA 0.579 4.699 4.120 -0.000 0.000 0.307 92 V C -1.557 174.599 176.094 0.104 0.000 1.147 92 V CA -0.971 61.425 62.300 0.159 0.000 0.951 92 V CB 2.247 34.016 31.823 -0.089 0.000 1.031 92 V HN 0.223 nan 8.190 nan 0.000 0.426 93 V N 7.609 127.558 119.914 0.059 0.000 2.406 93 V HA 0.504 4.623 4.120 -0.000 0.000 0.272 93 V C -0.077 176.019 176.094 0.004 0.000 1.043 93 V CA -0.202 62.123 62.300 0.042 0.000 0.915 93 V CB 1.055 32.889 31.823 0.019 0.000 0.988 93 V HN 0.647 nan 8.190 nan 0.000 0.466 94 L N 3.651 124.872 121.223 -0.003 0.000 2.381 94 L HA 0.748 5.088 4.340 -0.000 0.000 0.268 94 L C 0.986 177.847 176.870 -0.015 0.000 0.997 94 L CA -0.445 54.379 54.840 -0.027 0.000 0.818 94 L CB 1.951 43.967 42.059 -0.072 0.000 1.310 94 L HN 0.813 nan 8.230 nan 0.000 0.416 95 G N 0.376 109.171 108.800 -0.009 0.000 2.160 95 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.244 95 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.244 95 G C 0.275 175.166 174.900 -0.015 0.000 1.022 95 G CA -0.030 45.059 45.100 -0.019 0.000 0.741 95 G HN 0.797 nan 8.290 nan 0.000 0.508 96 H N 1.166 120.198 119.070 -0.064 0.000 2.972 96 H HA 0.219 4.775 4.556 -0.000 0.000 0.343 96 H C 2.122 177.388 175.328 -0.104 0.000 1.054 96 H CA 1.174 57.173 56.048 -0.082 0.000 1.412 96 H CB 0.935 30.654 29.762 -0.072 0.000 1.385 96 H HN 0.441 nan 8.280 nan 0.000 0.600 97 S N 3.207 118.607 115.700 -0.499 0.000 2.392 97 S HA -0.235 4.234 4.470 -0.000 0.000 0.232 97 S C 1.481 175.959 174.600 -0.203 0.000 1.041 97 S CA 1.780 59.788 58.200 -0.320 0.000 1.026 97 S CB -0.209 62.747 63.200 -0.407 0.000 0.845 97 S HN 0.795 nan 8.310 nan 0.000 0.465 98 E N 0.782 120.994 120.200 0.021 0.000 2.204 98 E HA -0.014 4.336 4.350 -0.000 0.000 0.194 98 E C 2.510 179.016 176.600 -0.157 0.000 0.989 98 E CA 0.739 56.993 56.400 -0.243 0.000 0.824 98 E CB -0.072 29.617 29.700 -0.018 0.000 0.756 98 E HN 0.548 nan 8.360 nan 0.000 0.477 99 R N 0.440 120.990 120.500 0.084 0.000 2.075 99 R HA 0.060 4.399 4.340 -0.000 0.000 0.226 99 R C 2.287 178.632 176.300 0.074 0.000 1.114 99 R CA 0.630 56.852 56.100 0.203 0.000 0.972 99 R CB -0.083 30.314 30.300 0.162 0.000 0.869 99 R HN 0.091 nan 8.270 nan 0.000 0.437 100 R N 0.349 120.838 120.500 -0.019 0.000 2.081 100 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 100 R C 2.045 178.299 176.300 -0.076 0.000 1.131 100 R CA 1.104 57.177 56.100 -0.044 0.000 0.960 100 R CB -0.257 30.000 30.300 -0.071 0.000 0.856 100 R HN 0.052 nan 8.270 nan 0.000 0.436 101 L N -0.786 120.332 121.223 -0.175 0.000 2.049 101 L HA -0.080 4.260 4.340 -0.000 0.000 0.203 101 L C 2.077 178.893 176.870 -0.090 0.000 1.074 101 L CA 1.687 56.422 54.840 -0.175 0.000 0.749 101 L CB -0.933 40.946 42.059 -0.300 0.000 0.907 101 L HN 0.105 nan 8.230 nan 0.000 0.439 102 Y N -2.556 117.589 120.300 -0.259 0.000 2.448 102 Y HA 0.011 4.561 4.550 -0.000 0.000 0.289 102 Y C 1.076 176.570 175.900 -0.676 0.000 1.114 102 Y CA -0.359 57.415 58.100 -0.543 0.000 1.235 102 Y CB -0.791 37.119 38.460 -0.917 0.000 1.045 102 Y HN 0.131 nan 8.280 nan 0.000 0.554 103 Y N -0.642 119.746 120.300 0.147 0.000 2.734 103 Y HA 0.519 5.069 4.550 -0.000 0.000 0.278 103 Y C 1.503 177.432 175.900 0.048 0.000 1.108 103 Y CA -1.030 57.124 58.100 0.091 0.000 1.211 103 Y CB 0.444 38.952 38.460 0.080 0.000 1.182 103 Y HN 0.153 nan 8.280 nan 0.000 0.547 104 G N 0.786 109.648 108.800 0.104 0.000 2.321 104 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.287 104 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.287 104 G C -0.096 174.838 174.900 0.055 0.000 1.018 104 G CA 0.131 45.272 45.100 0.068 0.000 0.855 104 G HN 0.525 nan 8.290 nan 0.000 0.507 105 E N 1.478 121.711 120.200 0.054 0.000 2.052 105 E HA 0.320 4.670 4.350 -0.000 0.000 0.283 105 E C 1.195 177.796 176.600 0.002 0.000 1.071 105 E CA 0.277 56.693 56.400 0.027 0.000 0.851 105 E CB 0.482 30.200 29.700 0.030 0.000 1.066 105 E HN 0.518 nan 8.360 nan 0.000 0.396 106 T N 0.545 115.098 114.554 -0.002 0.000 2.754 106 T HA 0.085 4.434 4.350 -0.000 0.000 0.286 106 T C 1.179 175.867 174.700 -0.020 0.000 0.997 106 T CA -0.739 61.355 62.100 -0.010 0.000 0.982 106 T CB 0.753 69.618 68.868 -0.005 0.000 1.027 106 T HN 0.190 nan 8.240 nan 0.000 0.529 107 N N 0.678 119.364 118.700 -0.023 0.000 2.205 107 N HA -0.108 4.631 4.740 -0.000 0.000 0.186 107 N C 1.704 177.197 175.510 -0.029 0.000 1.015 107 N CA 1.282 54.314 53.050 -0.030 0.000 0.862 107 N CB -0.438 38.031 38.487 -0.030 0.000 0.986 107 N HN 0.678 nan 8.380 nan 0.000 0.429 108 E N 0.562 120.749 120.200 -0.022 0.000 2.072 108 E HA 0.070 4.420 4.350 -0.000 0.000 0.190 108 E C 2.070 178.652 176.600 -0.030 0.000 0.982 108 E CA 0.342 56.729 56.400 -0.022 0.000 0.803 108 E CB -0.171 29.521 29.700 -0.013 0.000 0.755 108 E HN 0.333 nan 8.360 nan 0.000 0.453 109 I N 0.063 120.615 120.570 -0.028 0.000 2.286 109 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 109 I C 1.896 177.983 176.117 -0.050 0.000 1.115 109 I CA 0.682 61.959 61.300 -0.037 0.000 1.392 109 I CB -0.046 37.938 38.000 -0.027 0.000 1.065 109 I HN 0.015 nan 8.210 nan 0.000 0.418 110 V N 0.814 120.701 119.914 -0.046 0.000 2.358 110 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 110 V C 2.664 178.716 176.094 -0.070 0.000 1.047 110 V CA 1.844 64.110 62.300 -0.057 0.000 1.035 110 V CB -0.966 30.826 31.823 -0.051 0.000 0.658 110 V HN 0.483 nan 8.190 nan 0.000 0.452 111 A N -0.564 122.219 122.820 -0.061 0.000 1.933 111 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 111 A C 2.209 179.750 177.584 -0.072 0.000 1.175 111 A CA 1.886 53.884 52.037 -0.065 0.000 0.628 111 A CB -0.440 18.534 19.000 -0.043 0.000 0.814 111 A HN 0.598 nan 8.150 nan 0.000 0.444 112 E N -0.167 119.994 120.200 -0.065 0.000 2.051 112 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 112 E C 2.074 178.618 176.600 -0.093 0.000 0.991 112 E CA 1.409 57.766 56.400 -0.070 0.000 0.799 112 E CB -0.096 29.565 29.700 -0.065 0.000 0.748 112 E HN 0.589 nan 8.360 nan 0.000 0.449 113 K N 0.190 120.528 120.400 -0.103 0.000 2.026 113 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 113 K C 2.184 178.695 176.600 -0.147 0.000 1.048 113 K CA 1.291 57.500 56.287 -0.130 0.000 0.929 113 K CB -0.165 32.261 32.500 -0.124 0.000 0.713 113 K HN 0.021 nan 8.250 nan 0.000 0.439 114 V N 1.540 121.371 119.914 -0.138 0.000 2.343 114 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 114 V C 2.419 178.416 176.094 -0.161 0.000 1.051 114 V CA 2.021 64.225 62.300 -0.160 0.000 1.036 114 V CB -0.732 30.991 31.823 -0.166 0.000 0.654 114 V HN 0.367 nan 8.190 nan 0.000 0.451 115 A N -0.945 121.795 122.820 -0.134 0.000 1.883 115 A HA -0.258 4.061 4.320 -0.000 0.000 0.217 115 A C 2.209 179.733 177.584 -0.100 0.000 1.186 115 A CA 1.726 53.694 52.037 -0.116 0.000 0.624 115 A CB -0.517 18.432 19.000 -0.085 0.000 0.822 115 A HN 0.497 nan 8.150 nan 0.000 0.444 116 Q N -0.665 119.076 119.800 -0.098 0.000 2.084 116 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 116 Q C 2.425 178.376 176.000 -0.082 0.000 0.978 116 Q CA 1.632 57.385 55.803 -0.083 0.000 0.844 116 Q CB -0.684 27.996 28.738 -0.096 0.000 0.898 116 Q HN 0.656 nan 8.270 nan 0.000 0.426 117 A N -0.219 122.514 122.820 -0.145 0.000 1.972 117 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 117 A C 2.515 180.099 177.584 -0.000 0.000 1.169 117 A CA 1.364 53.294 52.037 -0.178 0.000 0.635 117 A CB -0.774 18.026 19.000 -0.333 0.000 0.810 117 A HN 0.452 nan 8.150 nan 0.000 0.446 118 C N -1.245 118.009 119.300 -0.076 0.000 2.466 118 C HA 0.145 4.605 4.460 -0.000 0.000 0.278 118 C C 3.312 178.272 174.990 -0.050 0.000 1.288 118 C CA 0.581 59.543 59.018 -0.093 0.000 1.722 118 C CB -1.206 26.434 27.740 -0.167 0.000 2.017 118 C HN 0.711 nan 8.230 nan 0.000 0.488 119 A N 0.504 123.301 122.820 -0.038 0.000 1.940 119 A HA 0.010 4.330 4.320 -0.000 0.000 0.219 119 A C 2.134 179.725 177.584 0.012 0.000 1.176 119 A CA 2.020 54.045 52.037 -0.020 0.000 0.631 119 A CB -0.723 18.265 19.000 -0.020 0.000 0.814 119 A HN 0.622 nan 8.150 nan 0.000 0.446 120 A N -1.743 121.120 122.820 0.072 0.000 2.276 120 A HA 0.421 4.741 4.320 -0.000 0.000 0.212 120 A C 1.715 179.349 177.584 0.084 0.000 1.230 120 A CA 1.104 53.219 52.037 0.131 0.000 0.844 120 A CB -1.181 17.985 19.000 0.277 0.000 0.860 120 A HN 1.931 nan 8.150 nan 0.000 0.486 121 G N -1.855 106.954 108.800 0.015 0.000 2.159 121 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.256 121 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.256 121 G C 0.039 174.841 174.900 -0.163 0.000 0.977 121 G CA 0.243 45.286 45.100 -0.096 0.000 0.652 121 G HN 0.341 nan 8.290 nan 0.000 0.531 122 F N 0.222 120.070 119.950 -0.170 0.000 2.406 122 F HA 0.599 5.126 4.527 -0.000 0.000 0.327 122 F C 1.190 176.745 175.800 -0.409 0.000 1.153 122 F CA -0.138 57.740 58.000 -0.202 0.000 1.218 122 F CB 0.586 39.507 39.000 -0.132 0.000 1.215 122 F HN 0.099 nan 8.300 nan 0.000 0.570 123 H N 0.079 118.943 119.070 -0.343 0.000 2.517 123 H HA 0.557 5.113 4.556 -0.000 0.000 0.317 123 H C -0.962 174.087 175.328 -0.465 0.000 1.080 123 H CA -0.299 55.293 56.048 -0.761 0.000 1.301 123 H CB 1.098 29.657 29.762 -2.004 0.000 1.425 123 H HN 0.222 nan 8.280 nan 0.000 0.471 124 V N 5.847 125.614 119.914 -0.246 0.000 2.495 124 V HA 0.275 4.395 4.120 -0.000 0.000 0.298 124 V C 0.042 176.122 176.094 -0.023 0.000 1.031 124 V CA -0.731 61.510 62.300 -0.098 0.000 0.871 124 V CB 1.760 33.499 31.823 -0.140 0.000 0.988 124 V HN 0.671 nan 8.190 nan 0.000 0.432 125 I N 4.678 125.292 120.570 0.072 0.000 2.330 125 I HA 0.322 4.492 4.170 -0.000 0.000 0.286 125 I C -0.415 175.720 176.117 0.030 0.000 1.025 125 I CA -0.514 60.846 61.300 0.098 0.000 1.197 125 I CB 1.534 39.639 38.000 0.175 0.000 1.358 125 I HN 0.314 nan 8.210 nan 0.000 0.467 126 V N 5.851 125.761 119.914 -0.006 0.000 2.406 126 V HA 0.192 4.312 4.120 -0.000 0.000 0.272 126 V C 0.168 176.246 176.094 -0.028 0.000 1.043 126 V CA -0.492 61.787 62.300 -0.035 0.000 0.915 126 V CB 1.023 32.806 31.823 -0.066 0.000 0.988 126 V HN 0.761 nan 8.190 nan 0.000 0.466 127 C N 5.762 125.036 119.300 -0.045 0.000 2.388 127 C HA 0.779 5.238 4.460 -0.000 0.000 0.362 127 C C 0.370 175.304 174.990 -0.093 0.000 1.266 127 C CA -0.588 58.378 59.018 -0.085 0.000 2.028 127 C CB 0.543 28.192 27.740 -0.151 0.000 2.440 127 C HN 0.831 nan 8.230 nan 0.000 0.547 128 V N 0.741 120.607 119.914 -0.080 0.000 3.078 128 V HA 1.101 5.221 4.120 -0.000 0.000 0.311 128 V C -0.264 175.808 176.094 -0.037 0.000 1.138 128 V CA -0.128 62.146 62.300 -0.043 0.000 1.007 128 V CB 1.496 33.319 31.823 0.000 0.000 1.045 128 V HN 1.419 nan 8.190 nan 0.000 0.432 129 G N 1.489 110.282 108.800 -0.011 0.000 2.402 129 G HA2 0.492 4.452 3.960 -0.000 0.000 0.301 129 G HA3 0.492 4.452 3.960 -0.000 0.000 0.301 129 G C -1.436 173.467 174.900 0.006 0.000 1.615 129 G CA -0.156 44.926 45.100 -0.031 0.000 0.889 129 G HN 1.297 nan 8.290 nan 0.000 0.647 130 E N 0.234 120.495 120.200 0.102 0.000 2.227 130 E HA 0.686 5.035 4.350 -0.000 0.000 0.268 130 E C 0.383 177.083 176.600 0.166 0.000 0.990 130 E CA -0.301 56.183 56.400 0.141 0.000 0.856 130 E CB 1.386 31.221 29.700 0.225 0.000 1.159 130 E HN 0.745 nan 8.360 nan 0.000 0.401 131 T N -0.208 114.445 114.554 0.164 0.000 2.847 131 T HA 0.118 4.468 4.350 -0.000 0.000 0.279 131 T C 1.023 175.908 174.700 0.310 0.000 0.984 131 T CA -0.152 62.067 62.100 0.199 0.000 0.988 131 T CB 0.819 69.747 68.868 0.101 0.000 1.040 131 T HN 0.561 nan 8.240 nan 0.000 0.528 132 N N 0.377 119.255 118.700 0.297 0.000 2.069 132 N HA -0.188 4.552 4.740 -0.000 0.000 0.191 132 N C 1.781 177.306 175.510 0.026 0.000 1.031 132 N CA 1.577 54.692 53.050 0.108 0.000 0.852 132 N CB -0.316 38.211 38.487 0.067 0.000 1.018 132 N HN 0.694 nan 8.380 nan 0.000 0.423 133 E N 0.329 120.557 120.200 0.047 0.000 2.204 133 E HA -0.160 4.189 4.350 -0.000 0.000 0.195 133 E C 1.504 178.122 176.600 0.031 0.000 0.990 133 E CA 0.854 57.268 56.400 0.024 0.000 0.821 133 E CB -0.028 29.687 29.700 0.026 0.000 0.750 133 E HN 0.599 nan 8.360 nan 0.000 0.477 134 E N -0.072 120.165 120.200 0.062 0.000 2.152 134 E HA -0.146 4.203 4.350 -0.000 0.000 0.192 134 E C 2.187 178.827 176.600 0.067 0.000 0.983 134 E CA 0.515 56.953 56.400 0.064 0.000 0.818 134 E CB -0.023 29.727 29.700 0.084 0.000 0.758 134 E HN 0.061 nan 8.360 nan 0.000 0.467 135 R N 1.531 122.079 120.500 0.079 0.000 2.062 135 R HA -0.154 4.185 4.340 -0.000 0.000 0.231 135 R C 1.942 178.231 176.300 -0.019 0.000 1.136 135 R CA 1.628 57.756 56.100 0.047 0.000 0.948 135 R CB 0.013 30.295 30.300 -0.030 0.000 0.845 135 R HN 0.074 nan 8.270 nan 0.000 0.430 136 E N -0.171 119.999 120.200 -0.050 0.000 2.118 136 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 136 E C 1.659 178.247 176.600 -0.021 0.000 0.992 136 E CA 1.206 57.575 56.400 -0.050 0.000 0.804 136 E CB -0.102 29.565 29.700 -0.055 0.000 0.741 136 E HN 0.517 nan 8.360 nan 0.000 0.458 137 A N 0.213 123.031 122.820 -0.004 0.000 2.235 137 A HA 0.174 4.494 4.320 -0.000 0.000 0.208 137 A C 1.684 179.272 177.584 0.007 0.000 1.172 137 A CA 0.830 52.868 52.037 0.003 0.000 0.786 137 A CB -0.433 18.573 19.000 0.010 0.000 0.804 137 A HN 0.339 nan 8.150 nan 0.000 0.479 138 G N -0.665 108.140 108.800 0.009 0.000 2.160 138 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.251 138 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.251 138 G C 0.595 175.510 174.900 0.024 0.000 1.008 138 G CA 0.395 45.504 45.100 0.014 0.000 0.724 138 G HN 0.451 nan 8.290 nan 0.000 0.514 139 R N -0.141 120.378 120.500 0.032 0.000 2.427 139 R HA 0.210 4.550 4.340 -0.000 0.000 0.262 139 R C 1.920 178.247 176.300 0.046 0.000 0.943 139 R CA 0.576 56.695 56.100 0.033 0.000 1.081 139 R CB -0.725 29.593 30.300 0.030 0.000 1.166 139 R HN 0.316 nan 8.270 nan 0.000 0.534 140 T N 1.743 116.336 114.554 0.065 0.000 2.653 140 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 140 T C 1.920 176.647 174.700 0.044 0.000 1.035 140 T CA 2.181 64.335 62.100 0.090 0.000 1.154 140 T CB -0.001 68.943 68.868 0.126 0.000 0.862 140 T HN 0.414 nan 8.240 nan 0.000 0.441 141 A N 1.181 124.015 122.820 0.022 0.000 1.877 141 A HA 0.164 4.484 4.320 -0.000 0.000 0.216 141 A C 2.654 180.227 177.584 -0.019 0.000 1.186 141 A CA 1.924 53.958 52.037 -0.005 0.000 0.620 141 A CB -1.152 17.852 19.000 0.005 0.000 0.822 141 A HN 0.525 nan 8.150 nan 0.000 0.443 142 A N -0.579 122.239 122.820 -0.003 0.000 1.908 142 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 142 A C 2.256 179.825 177.584 -0.025 0.000 1.181 142 A CA 1.917 53.948 52.037 -0.011 0.000 0.627 142 A CB -0.933 18.070 19.000 0.005 0.000 0.818 142 A HN 0.381 nan 8.150 nan 0.000 0.445 143 V N 0.136 120.045 119.914 -0.007 0.000 2.270 143 V HA -0.231 3.888 4.120 -0.000 0.000 0.245 143 V C 2.764 178.837 176.094 -0.034 0.000 1.043 143 V CA 2.058 64.354 62.300 -0.007 0.000 1.014 143 V CB -0.888 30.951 31.823 0.027 0.000 0.645 143 V HN 0.612 nan 8.190 nan 0.000 0.447 144 V N -1.725 118.171 119.914 -0.030 0.000 2.515 144 V HA -0.121 3.998 4.120 -0.000 0.000 0.250 144 V C 2.104 178.100 176.094 -0.164 0.000 1.058 144 V CA 1.680 63.944 62.300 -0.059 0.000 1.064 144 V CB -0.733 31.075 31.823 -0.024 0.000 0.675 144 V HN 0.451 nan 8.190 nan 0.000 0.461 145 L N 0.240 121.335 121.223 -0.213 0.000 2.240 145 L HA -0.042 4.298 4.340 -0.000 0.000 0.211 145 L C 2.703 179.349 176.870 -0.372 0.000 1.106 145 L CA 1.660 56.252 54.840 -0.413 0.000 0.793 145 L CB -0.812 41.015 42.059 -0.386 0.000 0.927 145 L HN 0.356 nan 8.230 nan 0.000 0.446 146 T N -0.926 113.512 114.554 -0.194 0.000 2.857 146 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 146 T C 1.895 176.518 174.700 -0.130 0.000 1.048 146 T CA 1.015 63.038 62.100 -0.129 0.000 1.139 146 T CB -0.002 68.827 68.868 -0.065 0.000 0.874 146 T HN 0.346 nan 8.240 nan 0.000 0.455 147 Q N 0.259 119.985 119.800 -0.125 0.000 2.050 147 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 147 Q C 2.317 178.240 176.000 -0.129 0.000 0.980 147 Q CA 1.144 56.886 55.803 -0.102 0.000 0.840 147 Q CB -0.314 28.376 28.738 -0.081 0.000 0.898 147 Q HN 0.313 nan 8.270 nan 0.000 0.424 148 L N 0.536 121.635 121.223 -0.207 0.000 2.056 148 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 148 L C 2.186 178.911 176.870 -0.243 0.000 1.078 148 L CA 1.852 56.554 54.840 -0.230 0.000 0.749 148 L CB -0.646 41.193 42.059 -0.366 0.000 0.901 148 L HN 0.127 nan 8.230 nan 0.000 0.433 149 A N -0.417 122.177 122.820 -0.377 0.000 1.940 149 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 149 A C 2.457 180.054 177.584 0.022 0.000 1.176 149 A CA 1.849 53.799 52.037 -0.146 0.000 0.631 149 A CB -1.162 17.785 19.000 -0.088 0.000 0.814 149 A HN 0.580 nan 8.150 nan 0.000 0.446 150 A N -0.595 122.209 122.820 -0.027 0.000 1.883 150 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 150 A C 2.255 179.843 177.584 0.008 0.000 1.186 150 A CA 1.932 53.967 52.037 -0.003 0.000 0.624 150 A CB -0.978 18.005 19.000 -0.027 0.000 0.822 150 A HN 0.413 nan 8.150 nan 0.000 0.444 151 V N -0.270 119.638 119.914 -0.010 0.000 2.307 151 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 151 V C 3.059 179.169 176.094 0.026 0.000 1.045 151 V CA 1.926 64.208 62.300 -0.031 0.000 1.024 151 V CB -1.212 30.565 31.823 -0.076 0.000 0.651 151 V HN 0.620 nan 8.190 nan 0.000 0.449 152 A N 0.819 123.747 122.820 0.180 0.000 1.933 152 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 152 A C 2.159 179.910 177.584 0.278 0.000 1.175 152 A CA 1.903 54.184 52.037 0.407 0.000 0.628 152 A CB -0.547 18.898 19.000 0.742 0.000 0.814 152 A HN 0.747 nan 8.150 nan 0.000 0.444 153 Q N 0.261 120.181 119.800 0.198 0.000 2.297 153 Q HA -0.129 4.211 4.340 -0.000 0.000 0.208 153 Q C 1.401 177.456 176.000 0.092 0.000 0.981 153 Q CA 1.855 57.744 55.803 0.143 0.000 0.876 153 Q CB -0.334 28.468 28.738 0.107 0.000 0.921 153 Q HN 0.644 nan 8.270 nan 0.000 0.446 154 K N -0.014 120.423 120.400 0.061 0.000 2.361 154 K HA 0.229 4.549 4.320 -0.000 0.000 0.194 154 K C 0.141 176.742 176.600 0.003 0.000 1.032 154 K CA -0.013 56.285 56.287 0.018 0.000 1.048 154 K CB 0.563 33.053 32.500 -0.017 0.000 0.842 154 K HN 0.199 nan 8.250 nan 0.000 0.526 155 L N 2.069 123.303 121.223 0.019 0.000 2.379 155 L HA 0.170 4.510 4.340 -0.000 0.000 0.269 155 L C 0.620 177.548 176.870 0.096 0.000 1.084 155 L CA -0.504 54.321 54.840 -0.026 0.000 0.802 155 L CB 1.394 43.318 42.059 -0.225 0.000 1.175 155 L HN 0.062 nan 8.230 nan 0.000 0.448 156 S N 0.472 116.211 115.700 0.064 0.000 2.651 156 S HA 0.320 4.790 4.470 -0.000 0.000 0.291 156 S C 0.659 175.396 174.600 0.229 0.000 1.141 156 S CA -0.938 57.331 58.200 0.115 0.000 1.027 156 S CB 2.079 65.311 63.200 0.052 0.000 1.043 156 S HN 0.548 nan 8.310 nan 0.000 0.530 157 K N 0.460 120.992 120.400 0.219 0.000 2.059 157 K HA -0.166 4.154 4.320 -0.000 0.000 0.212 157 K C 1.645 178.409 176.600 0.273 0.000 1.050 157 K CA 1.642 58.086 56.287 0.262 0.000 0.927 157 K CB -0.189 32.371 32.500 0.100 0.000 0.714 157 K HN 0.606 nan 8.250 nan 0.000 0.447 158 E N 0.262 120.547 120.200 0.143 0.000 2.347 158 E HA -0.048 4.301 4.350 -0.000 0.000 0.196 158 E C 1.584 178.219 176.600 0.059 0.000 1.008 158 E CA 0.490 56.946 56.400 0.093 0.000 0.852 158 E CB 0.066 29.791 29.700 0.041 0.000 0.783 158 E HN 0.292 nan 8.360 nan 0.000 0.505 159 A N -0.598 122.237 122.820 0.025 0.000 2.067 159 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 159 A C 1.765 179.251 177.584 -0.163 0.000 1.158 159 A CA 0.568 52.534 52.037 -0.118 0.000 0.661 159 A CB -0.964 17.914 19.000 -0.204 0.000 0.801 159 A HN 0.307 nan 8.150 nan 0.000 0.452 160 W N 0.460 121.737 121.300 -0.038 0.000 2.468 160 W HA -0.069 4.591 4.660 -0.000 0.000 0.262 160 W C 2.350 178.849 176.519 -0.034 0.000 1.241 160 W CA 1.179 58.508 57.345 -0.026 0.000 1.232 160 W CB -0.165 29.294 29.460 -0.002 0.000 1.124 160 W HN 0.260 nan 8.180 nan 0.000 0.597 161 S N -0.379 115.391 115.700 0.117 0.000 2.453 161 S HA -0.045 4.425 4.470 -0.000 0.000 0.231 161 S C 1.533 176.111 174.600 -0.036 0.000 1.005 161 S CA 0.776 59.013 58.200 0.061 0.000 0.949 161 S CB -0.145 63.073 63.200 0.031 0.000 0.774 161 S HN 0.320 nan 8.310 nan 0.000 0.510 162 R N 0.499 120.890 120.500 -0.181 0.000 2.397 162 R HA 0.231 4.571 4.340 -0.000 0.000 0.241 162 R C -0.581 175.541 176.300 -0.296 0.000 0.914 162 R CA 0.026 55.854 56.100 -0.453 0.000 1.071 162 R CB 0.627 30.569 30.300 -0.598 0.000 1.116 162 R HN 0.148 nan 8.270 nan 0.000 0.524 163 V N 1.754 121.574 119.914 -0.156 0.000 2.439 163 V HA 0.271 4.390 4.120 -0.000 0.000 0.282 163 V C 0.057 176.163 176.094 0.021 0.000 1.039 163 V CA -0.535 61.683 62.300 -0.137 0.000 0.913 163 V CB 1.963 33.621 31.823 -0.275 0.000 0.983 163 V HN -0.178 nan 8.190 nan 0.000 0.460 164 V N 5.626 125.556 119.914 0.027 0.000 2.588 164 V HA 0.511 4.631 4.120 -0.000 0.000 0.304 164 V C -0.518 175.625 176.094 0.081 0.000 1.042 164 V CA -0.616 61.748 62.300 0.105 0.000 0.877 164 V CB 2.055 33.982 31.823 0.174 0.000 0.996 164 V HN 0.582 nan 8.190 nan 0.000 0.425 165 I N 3.708 124.333 120.570 0.092 0.000 2.336 165 I HA 0.680 4.850 4.170 -0.000 0.000 0.292 165 I C 0.416 176.554 176.117 0.035 0.000 0.991 165 I CA -0.568 60.766 61.300 0.056 0.000 1.227 165 I CB 1.405 39.441 38.000 0.059 0.000 1.366 165 I HN 0.716 nan 8.210 nan 0.000 0.466 166 A N 6.855 129.688 122.820 0.021 0.000 2.287 166 A HA 0.472 4.792 4.320 -0.000 0.000 0.317 166 A C -1.219 176.360 177.584 -0.008 0.000 1.220 166 A CA -0.503 51.541 52.037 0.012 0.000 0.835 166 A CB 0.524 19.529 19.000 0.008 0.000 1.180 166 A HN 0.559 nan 8.150 nan 0.000 0.500 167 Y N 2.786 123.010 120.300 -0.127 0.000 2.404 167 Y HA 0.494 5.044 4.550 -0.000 0.000 0.344 167 Y C -0.335 175.450 175.900 -0.192 0.000 0.970 167 Y CA -0.967 57.056 58.100 -0.129 0.000 1.180 167 Y CB 0.837 39.248 38.460 -0.082 0.000 1.138 167 Y HN 0.719 nan 8.280 nan 0.000 0.510 168 E N 7.382 127.118 120.200 -0.773 0.000 2.186 168 E HA 0.419 4.769 4.350 -0.000 0.000 0.255 168 E C -3.083 172.916 176.600 -1.002 0.000 0.881 168 E CA -2.637 53.238 56.400 -0.875 0.000 0.752 168 E CB 1.375 30.724 29.700 -0.584 0.000 1.176 168 E HN 0.352 nan 8.360 nan 0.000 0.421 169 P HA -0.043 nan 4.420 nan 0.000 0.271 169 P C 0.762 177.497 177.300 -0.941 0.000 1.226 169 P CA -0.302 62.081 63.100 -1.194 0.000 0.765 169 P CB 1.058 31.631 31.700 -1.877 0.000 0.835 170 V N 3.524 123.109 119.914 -0.549 0.000 2.568 170 V HA -0.184 3.935 4.120 -0.000 0.000 0.253 170 V C 1.623 177.613 176.094 -0.172 0.000 1.072 170 V CA 1.457 63.577 62.300 -0.300 0.000 1.084 170 V CB -1.295 30.454 31.823 -0.123 0.000 0.676 170 V HN 0.727 nan 8.190 nan 0.000 0.469 171 W N 0.073 121.350 121.300 -0.038 0.000 3.077 171 W HA 0.447 5.106 4.660 -0.000 0.000 0.245 171 W C 1.488 178.010 176.519 0.004 0.000 1.316 171 W CA 0.502 57.844 57.345 -0.006 0.000 1.537 171 W CB -0.598 28.872 29.460 0.015 0.000 1.131 171 W HN 0.320 nan 8.180 nan 0.000 0.695 172 A N 0.658 123.333 122.820 -0.241 0.000 2.382 172 A HA 0.286 4.606 4.320 -0.000 0.000 0.228 172 A C 0.646 178.156 177.584 -0.124 0.000 1.217 172 A CA -0.296 51.642 52.037 -0.165 0.000 0.923 172 A CB -0.248 18.501 19.000 -0.419 0.000 0.979 172 A HN 0.145 nan 8.150 nan 0.000 0.515 173 I N 0.683 121.165 120.570 -0.146 0.000 2.452 173 I HA 0.317 4.487 4.170 -0.000 0.000 0.287 173 I C 1.630 177.741 176.117 -0.010 0.000 1.079 173 I CA 0.789 62.034 61.300 -0.092 0.000 1.387 173 I CB 0.710 38.642 38.000 -0.113 0.000 1.404 173 I HN 0.425 nan 8.210 nan 0.000 0.522 174 G N 4.213 113.018 108.800 0.008 0.000 2.249 174 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.269 174 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.269 174 G C 1.115 176.040 174.900 0.042 0.000 0.979 174 G CA 1.249 46.368 45.100 0.031 0.000 0.644 174 G HN 0.730 nan 8.290 nan 0.000 0.546 175 T N -2.945 111.638 114.554 0.050 0.000 2.942 175 T HA 0.363 4.713 4.350 -0.000 0.000 0.265 175 T C 2.619 177.363 174.700 0.073 0.000 1.062 175 T CA 1.913 64.057 62.100 0.073 0.000 1.139 175 T CB -0.132 68.803 68.868 0.112 0.000 0.883 175 T HN 2.212 nan 8.240 nan 0.000 0.468 176 G N 1.326 110.167 108.800 0.068 0.000 2.176 176 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.253 176 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.253 176 G C 0.134 175.090 174.900 0.093 0.000 0.979 176 G CA 0.298 45.439 45.100 0.068 0.000 0.641 176 G HN 0.834 nan 8.290 nan 0.000 0.530 177 K N 1.262 121.738 120.400 0.128 0.000 2.231 177 K HA 0.593 4.913 4.320 -0.000 0.000 0.255 177 K C 0.646 177.385 176.600 0.233 0.000 1.108 177 K CA -0.514 55.882 56.287 0.181 0.000 0.997 177 K CB 0.674 33.309 32.500 0.226 0.000 1.549 177 K HN 0.202 nan 8.250 nan 0.000 0.419 178 V N 3.258 123.284 119.914 0.187 0.000 2.963 178 V HA 0.306 4.426 4.120 -0.000 0.000 0.306 178 V C 0.313 176.578 176.094 0.286 0.000 1.077 178 V CA 0.094 62.523 62.300 0.216 0.000 1.124 178 V CB 0.870 32.791 31.823 0.163 0.000 0.987 178 V HN 0.888 nan 8.190 nan 0.000 0.487 179 A N 4.291 127.300 122.820 0.314 0.000 2.280 179 A HA 0.648 4.968 4.320 -0.000 0.000 0.268 179 A C 0.432 178.102 177.584 0.143 0.000 1.111 179 A CA 0.234 52.493 52.037 0.369 0.000 0.814 179 A CB 0.292 19.523 19.000 0.384 0.000 1.093 179 A HN 1.247 nan 8.150 nan 0.000 0.498 180 T N -2.112 112.518 114.554 0.127 0.000 2.922 180 T HA 0.469 4.819 4.350 -0.000 0.000 0.285 180 T C -2.080 172.600 174.700 -0.034 0.000 1.005 180 T CA -1.576 60.546 62.100 0.037 0.000 1.061 180 T CB 1.119 70.016 68.868 0.048 0.000 1.007 180 T HN 0.282 nan 8.240 nan 0.000 0.502 181 P HA -0.227 nan 4.420 nan 0.000 0.218 181 P C 1.826 179.078 177.300 -0.080 0.000 1.152 181 P CA 1.295 64.331 63.100 -0.107 0.000 0.857 181 P CB 0.023 31.683 31.700 -0.067 0.000 0.787 182 Q N -0.558 119.224 119.800 -0.030 0.000 2.172 182 Q HA -0.130 4.209 4.340 -0.000 0.000 0.200 182 Q C 1.945 177.957 176.000 0.021 0.000 0.964 182 Q CA 1.298 57.095 55.803 -0.010 0.000 0.855 182 Q CB -1.013 27.727 28.738 0.002 0.000 0.918 182 Q HN 0.439 nan 8.270 nan 0.000 0.444 183 Q N 0.955 120.792 119.800 0.062 0.000 2.049 183 Q HA -0.009 4.331 4.340 -0.000 0.000 0.198 183 Q C 2.241 178.336 176.000 0.158 0.000 0.971 183 Q CA 1.342 57.231 55.803 0.143 0.000 0.833 183 Q CB -0.210 28.682 28.738 0.257 0.000 0.896 183 Q HN 0.468 nan 8.270 nan 0.000 0.434 184 A N 1.430 124.316 122.820 0.110 0.000 1.828 184 A HA -0.309 4.011 4.320 -0.000 0.000 0.215 184 A C 2.114 179.683 177.584 -0.024 0.000 1.203 184 A CA 1.895 53.988 52.037 0.094 0.000 0.614 184 A CB -0.969 17.874 19.000 -0.262 0.000 0.844 184 A HN 0.323 nan 8.150 nan 0.000 0.445 185 Q N 0.115 119.833 119.800 -0.137 0.000 2.197 185 Q HA -0.280 4.060 4.340 -0.000 0.000 0.211 185 Q C 1.849 177.841 176.000 -0.012 0.000 0.993 185 Q CA 2.700 58.436 55.803 -0.112 0.000 0.883 185 Q CB -0.492 28.191 28.738 -0.092 0.000 0.916 185 Q HN 0.785 nan 8.270 nan 0.000 0.418 186 E N -1.350 118.854 120.200 0.007 0.000 2.110 186 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 186 E C 1.677 178.276 176.600 -0.002 0.000 0.988 186 E CA 1.435 57.843 56.400 0.014 0.000 0.804 186 E CB 0.101 29.818 29.700 0.029 0.000 0.745 186 E HN 0.353 nan 8.360 nan 0.000 0.458 187 V N 0.631 120.525 119.914 -0.032 0.000 2.407 187 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 187 V C 2.128 178.166 176.094 -0.094 0.000 1.041 187 V CA 1.732 63.922 62.300 -0.182 0.000 1.040 187 V CB -0.717 30.717 31.823 -0.648 0.000 0.671 187 V HN 0.400 nan 8.190 nan 0.000 0.455 188 H N 0.198 119.177 119.070 -0.151 0.000 2.353 188 H HA -0.234 4.322 4.556 -0.000 0.000 0.298 188 H C 2.435 177.741 175.328 -0.038 0.000 1.103 188 H CA 1.932 57.942 56.048 -0.062 0.000 1.293 188 H CB 0.174 29.934 29.762 -0.003 0.000 1.372 188 H HN 0.568 nan 8.280 nan 0.000 0.501 189 E N 1.136 121.395 120.200 0.099 0.000 2.150 189 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 189 E C 2.296 178.916 176.600 0.033 0.000 0.985 189 E CA 0.552 56.982 56.400 0.050 0.000 0.814 189 E CB -0.018 29.699 29.700 0.029 0.000 0.752 189 E HN 0.294 nan 8.360 nan 0.000 0.466 190 L N 0.701 121.934 121.223 0.016 0.000 2.072 190 L HA -0.077 4.263 4.340 -0.000 0.000 0.205 190 L C 2.209 179.106 176.870 0.046 0.000 1.079 190 L CA 1.327 56.179 54.840 0.021 0.000 0.752 190 L CB -0.264 41.788 42.059 -0.013 0.000 0.906 190 L HN 0.183 nan 8.230 nan 0.000 0.436 191 L N -0.494 120.729 121.223 -0.001 0.000 2.046 191 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 191 L C 2.838 179.764 176.870 0.094 0.000 1.077 191 L CA 1.590 56.439 54.840 0.014 0.000 0.747 191 L CB -0.515 41.502 42.059 -0.069 0.000 0.896 191 L HN 0.292 nan 8.230 nan 0.000 0.432 192 R N -0.069 120.466 120.500 0.058 0.000 2.115 192 R HA -0.116 4.223 4.340 -0.000 0.000 0.230 192 R C 2.427 178.755 176.300 0.047 0.000 1.111 192 R CA 1.017 57.148 56.100 0.051 0.000 0.976 192 R CB 0.032 30.353 30.300 0.036 0.000 0.870 192 R HN 0.242 nan 8.270 nan 0.000 0.445 193 R N -1.038 119.500 120.500 0.064 0.000 2.090 193 R HA -0.157 4.183 4.340 -0.000 0.000 0.228 193 R C 1.793 178.129 176.300 0.059 0.000 1.110 193 R CA 1.627 57.752 56.100 0.043 0.000 0.973 193 R CB -0.303 30.024 30.300 0.045 0.000 0.869 193 R HN 0.314 nan 8.270 nan 0.000 0.440 194 W N 0.449 121.713 121.300 -0.060 0.000 2.355 194 W HA -0.218 4.442 4.660 -0.000 0.000 0.309 194 W C 1.770 178.228 176.519 -0.102 0.000 1.206 194 W CA 1.312 58.619 57.345 -0.063 0.000 1.284 194 W CB -0.351 29.082 29.460 -0.045 0.000 1.145 194 W HN -0.216 nan 8.180 nan 0.000 0.502 195 V N 1.058 121.070 119.914 0.163 0.000 2.295 195 V HA -0.332 3.788 4.120 -0.000 0.000 0.246 195 V C 2.518 178.451 176.094 -0.269 0.000 1.049 195 V CA 2.391 64.624 62.300 -0.112 0.000 1.024 195 V CB -1.014 30.752 31.823 -0.096 0.000 0.648 195 V HN 0.213 nan 8.190 nan 0.000 0.447 196 R N 0.570 120.970 120.500 -0.167 0.000 2.117 196 R HA -0.189 4.151 4.340 -0.000 0.000 0.243 196 R C 2.412 178.585 176.300 -0.213 0.000 1.143 196 R CA 2.006 58.006 56.100 -0.167 0.000 0.968 196 R CB -0.248 29.992 30.300 -0.100 0.000 0.863 196 R HN 0.711 nan 8.270 nan 0.000 0.444 197 S N -0.215 115.328 115.700 -0.262 0.000 2.470 197 S HA 0.026 4.496 4.470 -0.000 0.000 0.225 197 S C 1.451 175.835 174.600 -0.360 0.000 1.006 197 S CA 0.280 58.312 58.200 -0.279 0.000 0.934 197 S CB 0.183 63.225 63.200 -0.264 0.000 0.778 197 S HN 0.256 nan 8.310 nan 0.000 0.517 198 K N 1.446 121.533 120.400 -0.522 0.000 2.099 198 K HA 0.299 4.619 4.320 -0.000 0.000 0.203 198 K C 1.766 178.146 176.600 -0.367 0.000 1.047 198 K CA 0.698 56.669 56.287 -0.527 0.000 0.963 198 K CB -0.308 31.687 32.500 -0.841 0.000 0.759 198 K HN 0.415 nan 8.250 nan 0.000 0.451 199 L N -0.419 120.570 121.223 -0.390 0.000 2.638 199 L HA 0.300 4.640 4.340 -0.000 0.000 0.232 199 L C 0.717 177.440 176.870 -0.244 0.000 1.099 199 L CA -0.035 54.605 54.840 -0.332 0.000 0.883 199 L CB 0.408 42.156 42.059 -0.519 0.000 1.136 199 L HN 0.255 nan 8.230 nan 0.000 0.492 200 G N 0.446 109.111 108.800 -0.224 0.000 2.497 200 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.686 200 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.686 200 G C 0.327 175.148 174.900 -0.132 0.000 1.288 200 G CA -0.080 44.927 45.100 -0.156 0.000 0.899 200 G HN 0.059 nan 8.290 nan 0.000 0.608 201 T N -1.972 112.526 114.554 -0.094 0.000 2.857 201 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 201 T C 1.982 176.647 174.700 -0.057 0.000 1.048 201 T CA 2.675 64.732 62.100 -0.071 0.000 1.139 201 T CB -0.477 68.359 68.868 -0.054 0.000 0.874 201 T HN 0.809 nan 8.240 nan 0.000 0.455 202 D N 1.613 121.981 120.400 -0.054 0.000 2.097 202 D HA -0.073 4.566 4.640 -0.000 0.000 0.195 202 D C 2.142 178.420 176.300 -0.037 0.000 0.989 202 D CA 1.150 55.129 54.000 -0.035 0.000 0.827 202 D CB -0.711 40.071 40.800 -0.030 0.000 0.966 202 D HN 0.499 nan 8.370 nan 0.000 0.456 203 I N 0.782 121.309 120.570 -0.071 0.000 2.252 203 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 203 I C 2.563 178.631 176.117 -0.082 0.000 1.102 203 I CA 1.099 62.348 61.300 -0.084 0.000 1.385 203 I CB -0.480 37.403 38.000 -0.195 0.000 1.064 203 I HN 0.092 nan 8.210 nan 0.000 0.414 204 A N 0.996 123.751 122.820 -0.108 0.000 1.902 204 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 204 A C 2.552 180.123 177.584 -0.023 0.000 1.181 204 A CA 1.906 53.898 52.037 -0.076 0.000 0.623 204 A CB -0.763 18.187 19.000 -0.084 0.000 0.818 204 A HN 0.438 nan 8.150 nan 0.000 0.443 205 A N -1.419 121.389 122.820 -0.019 0.000 1.972 205 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 205 A C 2.059 179.655 177.584 0.021 0.000 1.169 205 A CA 1.599 53.636 52.037 0.000 0.000 0.635 205 A CB -0.318 18.679 19.000 -0.004 0.000 0.810 205 A HN 0.496 nan 8.150 nan 0.000 0.446 206 Q N -1.176 118.641 119.800 0.028 0.000 2.398 206 Q HA 0.146 4.486 4.340 -0.000 0.000 0.204 206 Q C 0.326 176.373 176.000 0.079 0.000 0.932 206 Q CA -0.107 55.728 55.803 0.053 0.000 0.916 206 Q CB -0.342 28.429 28.738 0.056 0.000 1.024 206 Q HN 0.545 nan 8.270 nan 0.000 0.504 207 L N 2.092 123.363 121.223 0.080 0.000 2.499 207 L HA 0.007 4.347 4.340 -0.000 0.000 0.273 207 L C -0.277 176.659 176.870 0.110 0.000 1.195 207 L CA 0.471 55.382 54.840 0.118 0.000 0.882 207 L CB 0.389 42.520 42.059 0.119 0.000 1.133 207 L HN -0.180 nan 8.230 nan 0.000 0.483 208 R N 5.401 125.979 120.500 0.129 0.000 2.229 208 R HA 0.562 4.901 4.340 -0.000 0.000 0.328 208 R C -0.937 175.430 176.300 0.112 0.000 1.009 208 R CA -0.026 56.147 56.100 0.120 0.000 0.864 208 R CB 0.687 31.068 30.300 0.136 0.000 1.085 208 R HN 0.620 nan 8.270 nan 0.000 0.453 209 I N 5.625 126.254 120.570 0.098 0.000 2.382 209 I HA 0.288 4.458 4.170 -0.000 0.000 0.285 209 I C -0.425 175.769 176.117 0.129 0.000 1.007 209 I CA -0.548 60.777 61.300 0.042 0.000 1.142 209 I CB 0.975 38.936 38.000 -0.065 0.000 1.289 209 I HN 0.305 nan 8.210 nan 0.000 0.453 210 L N 5.469 126.766 121.223 0.123 0.000 2.375 210 L HA 0.448 4.788 4.340 -0.000 0.000 0.268 210 L C -0.715 176.364 176.870 0.349 0.000 1.058 210 L CA -0.939 54.020 54.840 0.199 0.000 0.803 210 L CB 1.078 43.210 42.059 0.121 0.000 1.212 210 L HN 0.438 nan 8.230 nan 0.000 0.451 211 Y N 0.313 120.798 120.300 0.308 0.000 2.342 211 Y HA 0.682 5.231 4.550 -0.000 0.000 0.334 211 Y C 0.073 176.138 175.900 0.274 0.000 1.067 211 Y CA -0.636 57.690 58.100 0.376 0.000 1.128 211 Y CB 1.811 40.488 38.460 0.361 0.000 1.200 211 Y HN 0.524 nan 8.280 nan 0.000 0.464 212 G N 1.725 110.014 108.800 -0.851 0.000 2.571 212 G HA2 0.567 4.527 3.960 -0.000 0.000 0.304 212 G HA3 0.567 4.527 3.960 -0.000 0.000 0.304 212 G C -0.773 173.540 174.900 -0.978 0.000 1.314 212 G CA -0.698 44.010 45.100 -0.654 0.000 0.975 212 G HN 1.401 nan 8.290 nan 0.000 0.485 213 G N -0.221 108.282 108.800 -0.495 0.000 2.951 213 G HA2 0.392 4.351 3.960 -0.000 0.000 0.508 213 G HA3 0.392 4.351 3.960 -0.000 0.000 0.508 213 G C 0.242 175.111 174.900 -0.051 0.000 1.203 213 G CA 0.109 45.011 45.100 -0.329 0.000 1.209 213 G HN 1.791 nan 8.290 nan 0.000 0.552 214 S N -1.488 114.204 115.700 -0.013 0.000 3.550 214 S HA -0.196 4.274 4.470 -0.000 0.000 0.372 214 S C 0.867 175.515 174.600 0.080 0.000 0.966 214 S CA 0.849 59.077 58.200 0.046 0.000 1.229 214 S CB -1.006 62.236 63.200 0.070 0.000 0.917 214 S HN 1.636 nan 8.310 nan 0.000 0.496 215 V N 1.735 121.686 119.914 0.062 0.000 2.607 215 V HA 0.762 4.882 4.120 -0.000 0.000 0.289 215 V C 0.810 176.889 176.094 -0.025 0.000 1.053 215 V CA 0.411 62.721 62.300 0.017 0.000 0.996 215 V CB 1.850 33.644 31.823 -0.048 0.000 0.995 215 V HN 0.760 nan 8.190 nan 0.000 0.476 216 T N 0.830 115.343 114.554 -0.068 0.000 2.762 216 T HA 0.609 4.959 4.350 -0.000 0.000 0.301 216 T C 0.769 175.423 174.700 -0.077 0.000 1.299 216 T CA -0.017 62.061 62.100 -0.038 0.000 1.005 216 T CB 1.697 70.562 68.868 -0.005 0.000 1.377 216 T HN 0.691 nan 8.240 nan 0.000 0.504 217 A N 0.373 123.170 122.820 -0.037 0.000 2.076 217 A HA -0.002 4.318 4.320 -0.000 0.000 0.220 217 A C 2.038 179.601 177.584 -0.034 0.000 1.160 217 A CA 1.666 53.679 52.037 -0.039 0.000 0.653 217 A CB -0.882 18.115 19.000 -0.005 0.000 0.801 217 A HN 0.831 nan 8.150 nan 0.000 0.455 218 K N -0.109 120.277 120.400 -0.023 0.000 2.296 218 K HA -0.067 4.253 4.320 -0.000 0.000 0.200 218 K C 1.015 177.605 176.600 -0.016 0.000 1.048 218 K CA 1.301 57.581 56.287 -0.012 0.000 0.966 218 K CB 0.049 32.549 32.500 -0.000 0.000 0.754 218 K HN 0.764 nan 8.250 nan 0.000 0.466 219 N N -1.300 117.379 118.700 -0.036 0.000 2.159 219 N HA 0.158 4.898 4.740 -0.000 0.000 0.217 219 N C 1.067 176.543 175.510 -0.058 0.000 1.223 219 N CA 0.343 53.375 53.050 -0.030 0.000 0.896 219 N CB 0.183 38.661 38.487 -0.015 0.000 1.064 219 N HN -0.022 nan 8.380 nan 0.000 0.518 220 A N 1.748 124.484 122.820 -0.140 0.000 1.841 220 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 220 A C 2.230 179.871 177.584 0.094 0.000 1.199 220 A CA 1.332 53.213 52.037 -0.260 0.000 0.621 220 A CB -0.584 18.184 19.000 -0.386 0.000 0.835 220 A HN 0.125 nan 8.150 nan 0.000 0.445 221 R N -0.048 120.503 120.500 0.085 0.000 2.119 221 R HA -0.159 4.181 4.340 -0.000 0.000 0.246 221 R C 2.534 178.928 176.300 0.157 0.000 1.146 221 R CA 2.390 58.578 56.100 0.147 0.000 0.962 221 R CB -1.673 28.670 30.300 0.073 0.000 0.863 221 R HN 0.783 nan 8.270 nan 0.000 0.442 222 T N -1.549 113.060 114.554 0.092 0.000 2.821 222 T HA -0.069 4.280 4.350 -0.000 0.000 0.267 222 T C 2.257 176.998 174.700 0.068 0.000 1.046 222 T CA 1.139 63.275 62.100 0.060 0.000 1.139 222 T CB -0.372 68.511 68.868 0.025 0.000 0.871 222 T HN 0.197 nan 8.240 nan 0.000 0.454 223 L N -0.944 120.350 121.223 0.118 0.000 2.056 223 L HA 0.043 4.383 4.340 -0.000 0.000 0.207 223 L C 2.626 179.598 176.870 0.171 0.000 1.078 223 L CA 1.409 56.326 54.840 0.129 0.000 0.749 223 L CB -0.575 41.641 42.059 0.261 0.000 0.901 223 L HN 0.221 nan 8.230 nan 0.000 0.433 224 Y N 0.796 121.227 120.300 0.219 0.000 2.421 224 Y HA -0.228 4.322 4.550 -0.000 0.000 0.292 224 Y C 2.530 178.443 175.900 0.020 0.000 1.136 224 Y CA 1.237 59.397 58.100 0.099 0.000 1.255 224 Y CB -0.194 38.367 38.460 0.167 0.000 0.991 224 Y HN 0.250 nan 8.280 nan 0.000 0.552 225 Q N -0.699 119.092 119.800 -0.015 0.000 2.291 225 Q HA -0.107 4.232 4.340 -0.000 0.000 0.206 225 Q C 0.291 176.208 176.000 -0.138 0.000 0.976 225 Q CA 0.435 56.196 55.803 -0.070 0.000 0.875 225 Q CB -0.112 28.623 28.738 -0.004 0.000 0.927 225 Q HN 0.312 nan 8.270 nan 0.000 0.450 226 M N 0.314 119.822 119.600 -0.155 0.000 2.245 226 M HA 0.025 4.505 4.480 -0.000 0.000 0.344 226 M C 1.170 177.357 176.300 -0.190 0.000 1.170 226 M CA 0.545 55.753 55.300 -0.153 0.000 1.135 226 M CB 0.265 32.768 32.600 -0.162 0.000 1.574 226 M HN 0.100 nan 8.290 nan 0.000 0.452 227 R N 1.731 122.153 120.500 -0.129 0.000 2.117 227 R HA -0.186 4.153 4.340 -0.000 0.000 0.243 227 R C 0.101 176.342 176.300 -0.099 0.000 1.143 227 R CA 2.195 58.230 56.100 -0.109 0.000 0.968 227 R CB 0.162 30.423 30.300 -0.064 0.000 0.863 227 R HN 0.719 nan 8.270 nan 0.000 0.444 228 D N -0.860 119.496 120.400 -0.073 0.000 2.424 228 D HA 0.222 4.862 4.640 -0.000 0.000 0.220 228 D C -0.590 175.751 176.300 0.068 0.000 1.150 228 D CA 0.037 54.041 54.000 0.006 0.000 0.831 228 D CB 0.629 41.470 40.800 0.070 0.000 0.981 228 D HN 0.149 nan 8.370 nan 0.000 0.500 229 I N 0.923 121.432 120.570 -0.102 0.000 2.339 229 I HA 0.228 4.398 4.170 -0.000 0.000 0.290 229 I C 0.165 176.198 176.117 -0.141 0.000 0.994 229 I CA -0.360 60.883 61.300 -0.096 0.000 1.191 229 I CB 1.414 39.245 38.000 -0.281 0.000 1.343 229 I HN -0.097 nan 8.210 nan 0.000 0.458 230 N N 4.410 123.127 118.700 0.028 0.000 2.234 230 N HA 0.413 5.153 4.740 -0.000 0.000 0.227 230 N C 0.167 175.750 175.510 0.122 0.000 1.151 230 N CA -0.322 52.782 53.050 0.089 0.000 0.865 230 N CB 1.038 39.585 38.487 0.099 0.000 1.066 230 N HN 0.834 nan 8.380 nan 0.000 0.515 231 G N 0.104 108.841 108.800 -0.105 0.000 2.346 231 G HA2 0.121 4.081 3.960 -0.000 0.000 0.294 231 G HA3 0.121 4.081 3.960 -0.000 0.000 0.294 231 G C -1.917 172.575 174.900 -0.680 0.000 1.294 231 G CA -1.071 43.769 45.100 -0.433 0.000 0.962 231 G HN 0.035 nan 8.290 nan 0.000 0.508 232 F N -0.990 119.068 119.950 0.180 0.000 2.588 232 F HA 0.772 5.299 4.527 -0.000 0.000 0.314 232 F C -0.193 175.680 175.800 0.121 0.000 1.069 232 F CA -1.047 57.060 58.000 0.178 0.000 0.931 232 F CB 2.203 41.316 39.000 0.190 0.000 1.260 232 F HN 0.492 nan 8.300 nan 0.000 0.465 233 L N 3.110 124.491 121.223 0.264 0.000 2.295 233 L HA 0.731 5.071 4.340 -0.000 0.000 0.281 233 L C -1.254 175.696 176.870 0.133 0.000 1.018 233 L CA -0.571 54.355 54.840 0.143 0.000 0.841 233 L CB 0.933 43.031 42.059 0.065 0.000 1.218 233 L HN 0.396 nan 8.230 nan 0.000 0.424 234 V N 5.604 125.603 119.914 0.142 0.000 2.472 234 V HA 0.710 4.830 4.120 -0.000 0.000 0.290 234 V C 0.867 176.980 176.094 0.033 0.000 1.037 234 V CA 0.157 62.522 62.300 0.108 0.000 0.908 234 V CB 0.882 32.829 31.823 0.207 0.000 0.985 234 V HN 0.875 nan 8.190 nan 0.000 0.454 235 G N 2.867 111.688 108.800 0.034 0.000 2.992 235 G HA2 0.303 4.263 3.960 -0.000 0.000 0.195 235 G HA3 0.303 4.263 3.960 -0.000 0.000 0.195 235 G C 1.387 176.305 174.900 0.031 0.000 2.032 235 G CA 0.499 45.615 45.100 0.027 0.000 0.831 235 G HN 0.910 nan 8.290 nan 0.000 0.647 236 G N 0.767 109.582 108.800 0.024 0.000 2.469 236 G HA2 0.021 3.981 3.960 -0.000 0.000 0.220 236 G HA3 0.021 3.981 3.960 -0.000 0.000 0.220 236 G C 1.875 176.783 174.900 0.013 0.000 1.136 236 G CA 1.758 46.865 45.100 0.012 0.000 0.759 236 G HN 0.843 nan 8.290 nan 0.000 0.562 237 A N 0.879 123.721 122.820 0.037 0.000 2.168 237 A HA 0.148 4.468 4.320 -0.000 0.000 0.215 237 A C 2.560 180.202 177.584 0.096 0.000 1.152 237 A CA 1.916 53.993 52.037 0.066 0.000 0.716 237 A CB -0.398 18.655 19.000 0.087 0.000 0.794 237 A HN 0.699 nan 8.150 nan 0.000 0.465 238 S N -0.740 114.972 115.700 0.020 0.000 2.496 238 S HA 0.121 4.591 4.470 -0.000 0.000 0.224 238 S C 1.197 175.756 174.600 -0.069 0.000 0.996 238 S CA 0.465 58.578 58.200 -0.144 0.000 0.927 238 S CB -0.394 62.621 63.200 -0.309 0.000 0.774 238 S HN 0.406 nan 8.310 nan 0.000 0.524 239 L N 0.809 121.959 121.223 -0.122 0.000 2.688 239 L HA 0.394 4.733 4.340 -0.000 0.000 0.234 239 L C 0.077 176.846 176.870 -0.168 0.000 1.192 239 L CA 0.055 54.710 54.840 -0.308 0.000 0.984 239 L CB -0.146 41.719 42.059 -0.324 0.000 1.232 239 L HN 0.181 nan 8.230 nan 0.000 0.465 240 K N -1.166 119.211 120.400 -0.038 0.000 2.482 240 K HA 0.359 4.679 4.320 -0.000 0.000 0.257 240 K C -2.011 174.643 176.600 0.091 0.000 0.969 240 K CA -1.792 54.499 56.287 0.006 0.000 0.842 240 K CB 1.858 34.369 32.500 0.017 0.000 1.359 240 K HN -0.418 nan 8.250 nan 0.000 0.441 241 P HA -0.266 nan 4.420 nan 0.000 0.217 241 P C 0.958 178.340 177.300 0.137 0.000 1.148 241 P CA 1.253 64.414 63.100 0.102 0.000 0.828 241 P CB 0.224 31.956 31.700 0.054 0.000 0.783 242 E N -0.945 119.325 120.200 0.117 0.000 2.273 242 E HA -0.251 4.099 4.350 -0.000 0.000 0.198 242 E C 1.699 178.394 176.600 0.159 0.000 1.002 242 E CA 0.684 57.149 56.400 0.108 0.000 0.828 242 E CB -0.795 28.953 29.700 0.079 0.000 0.747 242 E HN 0.122 nan 8.360 nan 0.000 0.491 243 F N 1.329 121.325 119.950 0.076 0.000 2.192 243 F HA -0.223 4.303 4.527 -0.000 0.000 0.301 243 F C 1.910 177.790 175.800 0.132 0.000 1.079 243 F CA 1.317 59.379 58.000 0.104 0.000 1.303 243 F CB -0.401 38.693 39.000 0.156 0.000 1.024 243 F HN -0.068 nan 8.300 nan 0.000 0.494 244 V N 0.156 120.113 119.914 0.071 0.000 2.343 244 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 244 V C 2.177 178.297 176.094 0.043 0.000 1.051 244 V CA 2.326 64.684 62.300 0.095 0.000 1.036 244 V CB -0.727 31.216 31.823 0.200 0.000 0.654 244 V HN 0.307 nan 8.190 nan 0.000 0.451 245 E N -0.170 120.045 120.200 0.025 0.000 2.208 245 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 245 E C 2.089 178.657 176.600 -0.054 0.000 0.988 245 E CA 0.975 57.381 56.400 0.011 0.000 0.828 245 E CB -0.133 29.578 29.700 0.018 0.000 0.763 245 E HN 0.580 nan 8.360 nan 0.000 0.478 246 I N 0.580 121.078 120.570 -0.119 0.000 2.315 246 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 246 I C 2.120 178.125 176.117 -0.187 0.000 1.117 246 I CA 0.942 62.146 61.300 -0.160 0.000 1.404 246 I CB -0.171 37.748 38.000 -0.134 0.000 1.071 246 I HN 0.112 nan 8.210 nan 0.000 0.419 247 I N 0.687 121.028 120.570 -0.382 0.000 2.252 247 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 247 I C 2.405 178.378 176.117 -0.240 0.000 1.102 247 I CA 1.293 62.306 61.300 -0.479 0.000 1.385 247 I CB -0.386 37.031 38.000 -0.972 0.000 1.064 247 I HN 0.220 nan 8.210 nan 0.000 0.414 248 E N 1.153 121.304 120.200 -0.082 0.000 2.268 248 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 248 E C 2.138 178.695 176.600 -0.071 0.000 0.995 248 E CA 1.170 57.601 56.400 0.051 0.000 0.836 248 E CB -0.175 29.592 29.700 0.111 0.000 0.763 248 E HN 0.509 nan 8.360 nan 0.000 0.491 249 A N 1.722 124.498 122.820 -0.073 0.000 2.239 249 A HA -0.062 4.257 4.320 -0.000 0.000 0.209 249 A C 2.101 179.562 177.584 -0.205 0.000 1.171 249 A CA 1.267 53.269 52.037 -0.059 0.000 0.768 249 A CB -0.629 18.381 19.000 0.018 0.000 0.790 249 A HN 0.275 nan 8.150 nan 0.000 0.478 250 T N -3.000 111.331 114.554 -0.373 0.000 3.144 250 T HA 0.191 4.541 4.350 -0.000 0.000 0.249 250 T C 0.862 175.177 174.700 -0.642 0.000 1.089 250 T CA -0.338 61.234 62.100 -0.880 0.000 0.989 250 T CB 0.068 68.592 68.868 -0.574 0.000 0.992 250 T HN 0.214 nan 8.240 nan 0.000 0.540 251 K N 0.000 120.021 120.400 -0.632 0.000 2.780 251 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 251 K CA 0.000 55.875 56.287 -0.686 0.000 0.838 251 K CB 0.000 32.237 32.500 -0.438 0.000 1.064 251 K HN 0.000 nan 8.250 nan 0.000 0.543