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 2bf7_1_C DATA FIRST_RESID 6 DATA SEQUENCE VPVALVTGAA KRLGRSIAEG LHAEGYAVCL HYHRSAAEAN ALSATLNARR DATA SEQUENCE PNSAITVQAD LSNVATAPXX XXXXXAPVTL FTRCAELVAA CYTHWGRCDV DATA SEQUENCE LVNNASSFYP TPLLXXXXXX XXXXXXXXEA METATADLFG SNAIAPYFLI DATA SEQUENCE KAFAHRVAGT PAKHRGTNYS IINMVDAMTN QPLLGYTIYT MAKGALEGLT DATA SEQUENCE RSAALELAPL QIRVNGVGPG LSVLVXXXXX XXXXGHRSKV PLYQRDSSAA DATA SEQUENCE EVSDVVIFLC SSKAKYITGT CVKVDGGYSL TRA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 175.912 176.094 -0.304 0.000 1.182 6 V CA 0.000 62.145 62.300 -0.258 0.000 1.235 6 V CB 0.000 31.684 31.823 -0.231 0.000 1.184 7 P HA 0.664 nan 4.420 nan 0.000 0.281 7 P C -1.147 176.000 177.300 -0.256 0.000 1.264 7 P CA -0.441 62.438 63.100 -0.369 0.000 0.824 7 P CB 1.959 33.301 31.700 -0.595 0.000 1.092 8 V N 0.332 120.211 119.914 -0.058 0.000 2.555 8 V HA 0.683 4.802 4.120 -0.000 0.000 0.302 8 V C -0.008 176.203 176.094 0.196 0.000 1.038 8 V CA -0.697 61.592 62.300 -0.019 0.000 0.887 8 V CB 1.447 33.234 31.823 -0.059 0.000 0.991 8 V HN 0.871 nan 8.190 nan 0.000 0.434 9 A N 4.461 127.367 122.820 0.144 0.000 2.356 9 A HA 0.862 5.182 4.320 -0.000 0.000 0.310 9 A C -1.286 176.369 177.584 0.119 0.000 1.075 9 A CA -0.539 51.546 52.037 0.080 0.000 0.746 9 A CB 1.442 20.352 19.000 -0.150 0.000 1.221 9 A HN 0.864 nan 8.150 nan 0.000 0.443 10 L N 3.508 124.817 121.223 0.143 0.000 2.287 10 L HA 0.713 5.053 4.340 -0.000 0.000 0.287 10 L C -1.155 175.773 176.870 0.096 0.000 1.022 10 L CA -0.223 54.711 54.840 0.156 0.000 0.814 10 L CB 1.458 43.633 42.059 0.193 0.000 1.217 10 L HN 0.370 nan 8.230 nan 0.000 0.420 11 V N 4.046 124.024 119.914 0.106 0.000 2.378 11 V HA 0.476 4.596 4.120 -0.000 0.000 0.288 11 V C 0.373 176.548 176.094 0.134 0.000 1.016 11 V CA -0.356 61.995 62.300 0.083 0.000 0.840 11 V CB 1.573 33.436 31.823 0.067 0.000 0.994 11 V HN 0.893 nan 8.190 nan 0.000 0.431 12 T N 0.867 115.477 114.554 0.092 0.000 2.904 12 T HA 0.520 4.870 4.350 -0.000 0.000 0.290 12 T C 1.059 175.909 174.700 0.250 0.000 1.018 12 T CA 0.344 62.524 62.100 0.133 0.000 1.075 12 T CB 1.338 70.134 68.868 -0.120 0.000 0.986 12 T HN 1.919 nan 8.240 nan 0.000 0.523 13 G N 1.007 110.105 108.800 0.497 0.000 2.366 13 G HA2 -0.051 3.908 3.960 -0.000 0.000 0.299 13 G HA3 -0.051 3.908 3.960 -0.000 0.000 0.299 13 G C 0.782 175.794 174.900 0.186 0.000 1.020 13 G CA 0.084 45.362 45.100 0.298 0.000 1.026 13 G HN 1.521 nan 8.290 nan 0.000 0.512 14 A N -0.781 122.151 122.820 0.187 0.000 2.208 14 A HA 0.603 4.923 4.320 -0.000 0.000 0.209 14 A C 2.557 180.190 177.584 0.082 0.000 1.161 14 A CA 1.456 53.566 52.037 0.122 0.000 0.782 14 A CB -0.240 18.837 19.000 0.129 0.000 0.816 14 A HN 1.782 nan 8.150 nan 0.000 0.477 15 A N 0.445 123.314 122.820 0.082 0.000 1.933 15 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 15 A C 1.281 178.874 177.584 0.016 0.000 1.175 15 A CA 1.597 53.652 52.037 0.031 0.000 0.628 15 A CB -0.144 18.865 19.000 0.014 0.000 0.814 15 A HN 0.663 nan 8.150 nan 0.000 0.444 16 K N -3.957 116.462 120.400 0.031 0.000 2.305 16 K HA 0.646 4.966 4.320 -0.000 0.000 0.268 16 K C 0.114 176.727 176.600 0.022 0.000 1.034 16 K CA -0.893 55.405 56.287 0.018 0.000 0.879 16 K CB 1.183 33.691 32.500 0.013 0.000 1.506 16 K HN 0.065 nan 8.250 nan 0.000 0.425 17 R N -0.627 119.880 120.500 0.011 0.000 3.772 17 R HA -0.294 4.045 4.340 -0.000 0.000 0.480 17 R C 1.667 177.971 176.300 0.007 0.000 0.241 17 R CA 1.950 58.053 56.100 0.005 0.000 1.508 17 R CB -1.948 28.354 30.300 0.005 0.000 0.956 17 R HN 0.614 nan 8.270 nan 0.000 0.583 18 L N 0.033 121.260 121.223 0.006 0.000 2.109 18 L HA -0.042 4.297 4.340 -0.000 0.000 0.207 18 L C 2.601 179.481 176.870 0.017 0.000 1.086 18 L CA 1.552 56.396 54.840 0.007 0.000 0.760 18 L CB -0.776 41.283 42.059 -0.000 0.000 0.910 18 L HN 0.815 nan 8.230 nan 0.000 0.437 19 G N 0.690 109.508 108.800 0.031 0.000 2.446 19 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.217 19 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.217 19 G C 1.741 176.664 174.900 0.039 0.000 1.168 19 G CA 1.015 46.142 45.100 0.045 0.000 0.771 19 G HN 0.344 nan 8.290 nan 0.000 0.551 20 R N 0.100 120.619 120.500 0.032 0.000 2.096 20 R HA -0.013 4.327 4.340 -0.000 0.000 0.235 20 R C 2.555 178.864 176.300 0.014 0.000 1.127 20 R CA 1.908 58.021 56.100 0.021 0.000 0.968 20 R CB -0.604 29.702 30.300 0.011 0.000 0.861 20 R HN 0.286 nan 8.270 nan 0.000 0.440 21 S N -0.044 115.663 115.700 0.012 0.000 2.383 21 S HA -0.020 4.450 4.470 -0.000 0.000 0.227 21 S C 1.823 176.431 174.600 0.013 0.000 1.026 21 S CA 1.132 59.338 58.200 0.010 0.000 0.981 21 S CB -0.148 63.056 63.200 0.007 0.000 0.818 21 S HN 0.391 nan 8.310 nan 0.000 0.472 22 I N 1.340 121.917 120.570 0.011 0.000 2.252 22 I HA -0.130 4.040 4.170 -0.000 0.000 0.245 22 I C 2.694 178.811 176.117 -0.000 0.000 1.102 22 I CA 1.080 62.380 61.300 0.000 0.000 1.385 22 I CB -0.436 37.561 38.000 -0.005 0.000 1.064 22 I HN 0.322 nan 8.210 nan 0.000 0.414 23 A N 0.379 123.209 122.820 0.017 0.000 1.902 23 A HA -0.231 4.088 4.320 -0.000 0.000 0.217 23 A C 2.208 179.825 177.584 0.055 0.000 1.181 23 A CA 1.738 53.795 52.037 0.033 0.000 0.623 23 A CB -0.579 18.448 19.000 0.044 0.000 0.818 23 A HN 0.427 nan 8.150 nan 0.000 0.443 24 E N -0.757 119.465 120.200 0.037 0.000 2.051 24 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 24 E C 2.180 178.831 176.600 0.084 0.000 0.991 24 E CA 0.832 57.261 56.400 0.048 0.000 0.799 24 E CB -0.393 29.319 29.700 0.019 0.000 0.748 24 E HN 0.602 nan 8.360 nan 0.000 0.449 25 G N 1.072 109.904 108.800 0.053 0.000 2.418 25 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 25 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 25 G C 1.569 176.504 174.900 0.059 0.000 1.158 25 G CA 0.546 45.676 45.100 0.051 0.000 0.771 25 G HN 0.078 nan 8.290 nan 0.000 0.545 26 L N -0.648 120.588 121.223 0.023 0.000 2.056 26 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 26 L C 2.676 179.638 176.870 0.154 0.000 1.078 26 L CA 1.224 56.053 54.840 -0.019 0.000 0.749 26 L CB -0.543 41.370 42.059 -0.244 0.000 0.901 26 L HN 0.288 nan 8.230 nan 0.000 0.433 27 H N 0.466 119.571 119.070 0.058 0.000 2.352 27 H HA -0.172 4.384 4.556 -0.000 0.000 0.299 27 H C 2.081 177.446 175.328 0.061 0.000 1.097 27 H CA 1.651 57.739 56.048 0.066 0.000 1.311 27 H CB 0.329 30.114 29.762 0.038 0.000 1.377 27 H HN 0.338 nan 8.280 nan 0.000 0.504 28 A N 0.950 123.868 122.820 0.164 0.000 2.070 28 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 28 A C 2.089 179.700 177.584 0.044 0.000 1.159 28 A CA 1.349 53.445 52.037 0.099 0.000 0.656 28 A CB -0.117 18.940 19.000 0.096 0.000 0.800 28 A HN 0.384 nan 8.150 nan 0.000 0.453 29 E N -1.455 118.791 120.200 0.078 0.000 2.489 29 E HA 0.181 4.530 4.350 -0.000 0.000 0.193 29 E C 1.279 177.872 176.600 -0.011 0.000 1.057 29 E CA 0.741 57.188 56.400 0.078 0.000 0.866 29 E CB 0.057 29.870 29.700 0.188 0.000 0.916 29 E HN 0.783 nan 8.360 nan 0.000 0.500 30 G N 0.393 109.145 108.800 -0.080 0.000 2.192 30 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.193 30 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.193 30 G C -0.071 174.663 174.900 -0.276 0.000 0.999 30 G CA -0.377 44.597 45.100 -0.211 0.000 0.659 30 G HN 0.197 nan 8.290 nan 0.000 0.503 31 Y N 1.500 121.663 120.300 -0.229 0.000 2.480 31 Y HA 0.478 5.028 4.550 -0.000 0.000 0.338 31 Y C 1.071 176.786 175.900 -0.308 0.000 1.220 31 Y CA 0.603 58.565 58.100 -0.231 0.000 1.430 31 Y CB 0.956 39.335 38.460 -0.136 0.000 1.311 31 Y HN 0.440 nan 8.280 nan 0.000 0.575 32 A N 2.998 125.654 122.820 -0.274 0.000 2.331 32 A HA 0.631 4.951 4.320 -0.000 0.000 0.283 32 A C -1.013 176.352 177.584 -0.365 0.000 1.142 32 A CA -0.563 51.141 52.037 -0.556 0.000 0.812 32 A CB 0.215 18.382 19.000 -1.388 0.000 1.074 32 A HN 0.515 nan 8.150 nan 0.000 0.497 33 V N 1.882 121.742 119.914 -0.090 0.000 2.487 33 V HA 0.321 4.440 4.120 -0.000 0.000 0.298 33 V C -0.137 176.156 176.094 0.331 0.000 1.028 33 V CA -0.771 61.601 62.300 0.121 0.000 0.860 33 V CB 1.319 33.233 31.823 0.151 0.000 0.991 33 V HN 1.002 nan 8.190 nan 0.000 0.427 34 C N 7.336 126.845 119.300 0.349 0.000 2.246 34 C HA 0.596 5.056 4.460 -0.000 0.000 0.329 34 C C 0.130 175.258 174.990 0.231 0.000 1.221 34 C CA -0.600 58.622 59.018 0.339 0.000 1.697 34 C CB -1.344 26.595 27.740 0.332 0.000 2.312 34 C HN 0.809 nan 8.230 nan 0.000 0.509 35 L N 8.123 129.470 121.223 0.207 0.000 2.268 35 L HA 0.356 4.696 4.340 -0.000 0.000 0.289 35 L C 0.863 177.878 176.870 0.241 0.000 1.064 35 L CA -0.089 54.867 54.840 0.194 0.000 0.824 35 L CB -0.098 42.049 42.059 0.147 0.000 1.202 35 L HN 0.723 nan 8.230 nan 0.000 0.433 36 H N 4.666 123.827 119.070 0.152 0.000 2.551 36 H HA 0.362 4.917 4.556 -0.000 0.000 0.358 36 H C -1.356 174.100 175.328 0.213 0.000 1.151 36 H CA -0.235 55.887 56.048 0.124 0.000 1.374 36 H CB 1.443 31.242 29.762 0.061 0.000 1.473 36 H HN 0.570 nan 8.280 nan 0.000 0.574 37 Y N 1.344 121.089 120.300 -0.924 0.000 2.638 37 Y HA 0.261 4.811 4.550 -0.000 0.000 0.335 37 Y C 0.035 175.604 175.900 -0.551 0.000 1.155 37 Y CA -0.909 56.834 58.100 -0.595 0.000 1.046 37 Y CB 1.036 39.376 38.460 -0.200 0.000 1.303 37 Y HN 0.731 nan 8.280 nan 0.000 0.460 38 H N 0.632 119.605 119.070 -0.162 0.000 2.311 38 H HA 0.432 4.988 4.556 -0.000 0.000 0.289 38 H C 0.816 176.214 175.328 0.116 0.000 1.022 38 H CA 0.123 56.131 56.048 -0.066 0.000 1.416 38 H CB 0.722 30.524 29.762 0.067 0.000 1.480 38 H HN 0.749 nan 8.280 nan 0.000 0.609 39 R N 0.131 120.645 120.500 0.023 0.000 2.344 39 R HA 0.215 4.555 4.340 -0.000 0.000 0.209 39 R C 0.434 176.764 176.300 0.050 0.000 0.886 39 R CA 0.104 56.175 56.100 -0.049 0.000 1.040 39 R CB 0.845 31.043 30.300 -0.171 0.000 1.114 39 R HN 0.001 nan 8.270 nan 0.000 0.547 40 S N 1.690 117.444 115.700 0.090 0.000 3.697 40 S HA 0.210 4.680 4.470 -0.000 0.000 0.207 40 S C 1.100 175.536 174.600 -0.273 0.000 1.459 40 S CA -0.204 57.973 58.200 -0.039 0.000 1.122 40 S CB 0.753 63.948 63.200 -0.008 0.000 1.311 40 S HN 0.326 nan 8.310 nan 0.000 0.487 41 A N 2.323 124.939 122.820 -0.340 0.000 1.865 41 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 41 A C 2.371 179.693 177.584 -0.437 0.000 1.191 41 A CA 1.780 53.411 52.037 -0.676 0.000 0.623 41 A CB -1.097 17.752 19.000 -0.251 0.000 0.826 41 A HN 0.686 nan 8.150 nan 0.000 0.444 42 A N -0.283 122.400 122.820 -0.229 0.000 1.883 42 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 42 A C 1.894 179.387 177.584 -0.151 0.000 1.186 42 A CA 2.123 54.067 52.037 -0.155 0.000 0.624 42 A CB -0.626 18.317 19.000 -0.095 0.000 0.822 42 A HN 0.553 nan 8.150 nan 0.000 0.444 43 E N -0.066 120.047 120.200 -0.144 0.000 2.106 43 E HA 0.027 4.377 4.350 -0.000 0.000 0.192 43 E C 2.209 178.732 176.600 -0.128 0.000 0.984 43 E CA 1.212 57.547 56.400 -0.108 0.000 0.806 43 E CB -0.403 29.254 29.700 -0.072 0.000 0.750 43 E HN 0.598 nan 8.360 nan 0.000 0.458 44 A N 1.320 124.010 122.820 -0.217 0.000 1.873 44 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 44 A C 1.857 179.343 177.584 -0.164 0.000 1.186 44 A CA 1.497 53.410 52.037 -0.208 0.000 0.616 44 A CB -0.456 18.307 19.000 -0.395 0.000 0.823 44 A HN 0.140 nan 8.150 nan 0.000 0.442 45 N N 0.475 119.048 118.700 -0.212 0.000 2.244 45 N HA -0.085 4.655 4.740 -0.000 0.000 0.183 45 N C 1.839 177.301 175.510 -0.081 0.000 1.016 45 N CA 1.413 54.387 53.050 -0.127 0.000 0.866 45 N CB -0.491 37.918 38.487 -0.131 0.000 0.980 45 N HN 0.481 nan 8.380 nan 0.000 0.430 46 A N 1.033 123.803 122.820 -0.084 0.000 1.930 46 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 46 A C 2.224 179.777 177.584 -0.051 0.000 1.175 46 A CA 0.819 52.821 52.037 -0.059 0.000 0.627 46 A CB -0.579 18.388 19.000 -0.056 0.000 0.815 46 A HN 0.229 nan 8.150 nan 0.000 0.443 47 L N -0.315 120.875 121.223 -0.056 0.000 2.056 47 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 47 L C 2.518 179.357 176.870 -0.051 0.000 1.078 47 L CA 2.572 57.382 54.840 -0.050 0.000 0.749 47 L CB -0.825 41.210 42.059 -0.040 0.000 0.901 47 L HN 0.314 nan 8.230 nan 0.000 0.433 48 S N -0.708 114.972 115.700 -0.033 0.000 2.370 48 S HA -0.187 4.283 4.470 -0.000 0.000 0.226 48 S C 2.161 176.753 174.600 -0.012 0.000 1.033 48 S CA 1.280 59.475 58.200 -0.009 0.000 1.011 48 S CB -0.497 62.708 63.200 0.007 0.000 0.852 48 S HN 0.682 nan 8.310 nan 0.000 0.457 49 A N 0.433 123.241 122.820 -0.020 0.000 1.902 49 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 49 A C 2.377 179.950 177.584 -0.020 0.000 1.181 49 A CA 2.290 54.320 52.037 -0.013 0.000 0.623 49 A CB -1.554 17.435 19.000 -0.018 0.000 0.818 49 A HN 0.584 nan 8.150 nan 0.000 0.443 50 T N 0.565 115.095 114.554 -0.039 0.000 2.746 50 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 50 T C 1.799 176.450 174.700 -0.082 0.000 1.039 50 T CA 1.550 63.620 62.100 -0.051 0.000 1.142 50 T CB -0.382 68.451 68.868 -0.059 0.000 0.866 50 T HN 0.386 nan 8.240 nan 0.000 0.444 51 L N 0.939 122.075 121.223 -0.146 0.000 2.109 51 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 51 L C 2.568 179.408 176.870 -0.050 0.000 1.086 51 L CA 0.852 55.509 54.840 -0.305 0.000 0.760 51 L CB -0.578 41.169 42.059 -0.519 0.000 0.910 51 L HN 0.187 nan 8.230 nan 0.000 0.437 52 N N 0.409 119.123 118.700 0.023 0.000 2.309 52 N HA -0.103 4.637 4.740 -0.000 0.000 0.182 52 N C 1.844 177.398 175.510 0.074 0.000 1.018 52 N CA 1.376 54.480 53.050 0.091 0.000 0.876 52 N CB -0.015 38.522 38.487 0.085 0.000 0.972 52 N HN 0.306 nan 8.380 nan 0.000 0.434 53 A N 1.130 123.974 122.820 0.040 0.000 1.929 53 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 53 A C 2.227 179.840 177.584 0.049 0.000 1.176 53 A CA 1.146 53.205 52.037 0.037 0.000 0.628 53 A CB -0.345 18.666 19.000 0.018 0.000 0.816 53 A HN 0.283 nan 8.150 nan 0.000 0.444 54 R N -0.991 119.544 120.500 0.058 0.000 2.148 54 R HA 0.072 4.412 4.340 -0.000 0.000 0.223 54 R C 0.603 176.975 176.300 0.119 0.000 1.088 54 R CA 1.042 57.193 56.100 0.086 0.000 0.985 54 R CB -0.009 30.349 30.300 0.097 0.000 0.880 54 R HN 0.308 nan 8.270 nan 0.000 0.451 55 R N 0.322 120.911 120.500 0.149 0.000 2.585 55 R HA 0.298 4.638 4.340 -0.000 0.000 0.288 55 R C -2.817 173.570 176.300 0.146 0.000 1.194 55 R CA -2.008 54.172 56.100 0.133 0.000 1.006 55 R CB 1.831 32.209 30.300 0.130 0.000 1.229 55 R HN 0.015 nan 8.270 nan 0.000 0.412 56 P HA 0.022 nan 4.420 nan 0.000 0.266 56 P C -0.569 176.837 177.300 0.177 0.000 1.195 56 P CA 0.283 63.458 63.100 0.124 0.000 0.768 56 P CB 0.510 32.264 31.700 0.091 0.000 0.838 57 N N 1.341 120.177 118.700 0.227 0.000 2.740 57 N HA -0.190 4.550 4.740 -0.000 0.000 0.248 57 N C 0.109 175.930 175.510 0.518 0.000 1.062 57 N CA 1.193 54.466 53.050 0.372 0.000 0.704 57 N CB -1.518 37.176 38.487 0.346 0.000 0.968 57 N HN 0.350 nan 8.380 nan 0.000 0.547 58 S N -2.294 113.645 115.700 0.398 0.000 2.559 58 S HA 0.684 5.154 4.470 -0.000 0.000 0.226 58 S C 0.313 175.148 174.600 0.392 0.000 1.000 58 S CA 0.252 58.638 58.200 0.311 0.000 0.948 58 S CB 0.825 64.189 63.200 0.273 0.000 0.870 58 S HN 0.809 nan 8.310 nan 0.000 0.497 59 A N 1.346 124.465 122.820 0.498 0.000 2.547 59 A HA 0.774 5.094 4.320 -0.000 0.000 0.297 59 A C -0.869 176.884 177.584 0.281 0.000 1.056 59 A CA -0.984 51.298 52.037 0.408 0.000 0.688 59 A CB 0.998 20.113 19.000 0.191 0.000 1.282 59 A HN 0.888 nan 8.150 nan 0.000 0.400 60 I N -1.127 119.571 120.570 0.212 0.000 3.074 60 I HA 0.949 5.119 4.170 -0.000 0.000 0.310 60 I C -0.314 175.836 176.117 0.055 0.000 1.153 60 I CA -0.759 60.519 61.300 -0.037 0.000 0.993 60 I CB 2.573 40.328 38.000 -0.409 0.000 1.237 60 I HN 0.682 nan 8.210 nan 0.000 0.443 61 T N 0.762 115.342 114.554 0.043 0.000 2.876 61 T HA 0.841 5.191 4.350 -0.000 0.000 0.289 61 T C -0.790 173.999 174.700 0.149 0.000 1.014 61 T CA -0.676 61.516 62.100 0.153 0.000 0.986 61 T CB 1.797 70.778 68.868 0.189 0.000 1.021 61 T HN 0.599 nan 8.240 nan 0.000 0.458 62 V N 2.284 122.285 119.914 0.146 0.000 2.888 62 V HA 0.578 4.697 4.120 -0.000 0.000 0.309 62 V C -0.802 175.119 176.094 -0.288 0.000 1.114 62 V CA -0.909 61.393 62.300 0.004 0.000 0.940 62 V CB 2.014 33.859 31.823 0.037 0.000 1.021 62 V HN 0.982 nan 8.190 nan 0.000 0.426 63 Q N 2.163 121.709 119.800 -0.424 0.000 2.282 63 Q HA 0.847 5.186 4.340 -0.000 0.000 0.260 63 Q C -0.861 174.994 176.000 -0.241 0.000 0.964 63 Q CA -0.396 54.965 55.803 -0.737 0.000 0.880 63 Q CB 2.031 30.366 28.738 -0.672 0.000 1.286 63 Q HN 1.085 nan 8.270 nan 0.000 0.445 64 A N 3.197 125.938 122.820 -0.132 0.000 2.565 64 A HA 0.314 4.634 4.320 -0.000 0.000 0.298 64 A C -1.652 175.982 177.584 0.084 0.000 1.062 64 A CA -0.751 51.324 52.037 0.064 0.000 0.723 64 A CB 1.340 20.409 19.000 0.115 0.000 1.282 64 A HN 0.666 nan 8.150 nan 0.000 0.400 65 D N 1.925 122.296 120.400 -0.049 0.000 2.295 65 D HA 0.423 5.063 4.640 -0.000 0.000 0.248 65 D C 0.405 176.614 176.300 -0.151 0.000 1.154 65 D CA -0.111 53.676 54.000 -0.355 0.000 0.857 65 D CB 0.788 41.489 40.800 -0.165 0.000 1.117 65 D HN 0.387 nan 8.370 nan 0.000 0.468 66 L N 2.464 123.593 121.223 -0.157 0.000 2.628 66 L HA 0.120 4.460 4.340 -0.000 0.000 0.229 66 L C 1.158 178.036 176.870 0.013 0.000 1.137 66 L CA -0.234 54.582 54.840 -0.039 0.000 0.909 66 L CB -0.066 41.965 42.059 -0.047 0.000 1.137 66 L HN 0.272 nan 8.230 nan 0.000 0.470 67 S N 0.609 116.306 115.700 -0.005 0.000 2.572 67 S HA -0.006 4.464 4.470 -0.000 0.000 0.279 67 S C 0.692 175.347 174.600 0.092 0.000 1.341 67 S CA -0.416 57.819 58.200 0.059 0.000 1.043 67 S CB 0.558 63.796 63.200 0.063 0.000 0.887 67 S HN 0.310 nan 8.310 nan 0.000 0.516 68 N N 2.833 121.606 118.700 0.122 0.000 3.193 68 N HA 0.186 4.926 4.740 -0.000 0.000 0.312 68 N C -0.515 175.063 175.510 0.114 0.000 1.261 68 N CA -0.145 52.989 53.050 0.140 0.000 1.208 68 N CB -0.798 37.774 38.487 0.141 0.000 1.471 68 N HN 0.496 nan 8.380 nan 0.000 0.548 69 V N -2.195 117.777 119.914 0.097 0.000 3.160 69 V HA 0.925 5.045 4.120 -0.000 0.000 0.310 69 V C -0.091 176.043 176.094 0.066 0.000 1.181 69 V CA -1.499 60.848 62.300 0.078 0.000 1.047 69 V CB 1.151 33.017 31.823 0.072 0.000 1.068 69 V HN 0.181 nan 8.190 nan 0.000 0.441 70 A N 1.281 124.133 122.820 0.054 0.000 2.304 70 A HA 0.874 5.194 4.320 -0.000 0.000 0.301 70 A C 0.374 177.982 177.584 0.040 0.000 1.132 70 A CA 0.190 52.253 52.037 0.042 0.000 0.819 70 A CB 0.593 19.614 19.000 0.035 0.000 1.094 70 A HN 1.609 nan 8.150 nan 0.000 0.492 71 T N -0.944 113.630 114.554 0.033 0.000 2.940 71 T HA 0.773 5.123 4.350 -0.000 0.000 0.288 71 T C 0.065 174.780 174.700 0.025 0.000 1.045 71 T CA -0.132 61.988 62.100 0.033 0.000 1.018 71 T CB 1.510 70.398 68.868 0.035 0.000 1.151 71 T HN 1.419 nan 8.240 nan 0.000 0.529 72 A N 2.062 124.897 122.820 0.026 0.000 2.316 72 A HA 0.710 5.030 4.320 -0.000 0.000 0.284 72 A C -1.512 176.081 177.584 0.015 0.000 1.115 72 A CA -1.331 50.718 52.037 0.020 0.000 0.812 72 A CB -0.801 18.211 19.000 0.020 0.000 1.064 72 A HN 0.851 nan 8.150 nan 0.000 0.489 82 P HA 0.408 nan 4.420 nan 0.000 0.271 82 P C -0.342 176.965 177.300 0.012 0.000 1.218 82 P CA -0.245 62.864 63.100 0.014 0.000 0.780 82 P CB 0.899 32.609 31.700 0.017 0.000 0.901 83 V N 2.473 122.394 119.914 0.010 0.000 2.383 83 V HA 0.243 4.363 4.120 -0.000 0.000 0.275 83 V C 0.959 177.058 176.094 0.009 0.000 1.036 83 V CA -0.471 61.831 62.300 0.003 0.000 0.889 83 V CB 0.679 32.499 31.823 -0.005 0.000 0.985 83 V HN 0.762 nan 8.190 nan 0.000 0.459 84 T N 2.450 117.008 114.554 0.006 0.000 2.828 84 T HA 0.253 4.602 4.350 -0.000 0.000 0.290 84 T C 1.057 175.761 174.700 0.006 0.000 1.019 84 T CA -0.377 61.733 62.100 0.016 0.000 1.031 84 T CB 0.956 69.833 68.868 0.016 0.000 1.001 84 T HN 0.373 nan 8.240 nan 0.000 0.531 85 L N 1.066 122.317 121.223 0.045 0.000 2.046 85 L HA 0.068 4.408 4.340 -0.000 0.000 0.208 85 L C 2.102 178.971 176.870 -0.003 0.000 1.077 85 L CA 1.722 56.613 54.840 0.084 0.000 0.747 85 L CB -1.517 40.684 42.059 0.237 0.000 0.896 85 L HN 0.812 nan 8.230 nan 0.000 0.432 86 F N 0.257 119.952 119.950 -0.425 0.000 2.095 86 F HA -0.249 4.278 4.527 -0.000 0.000 0.298 86 F C 2.296 177.914 175.800 -0.304 0.000 1.104 86 F CA 2.306 59.869 58.000 -0.728 0.000 1.232 86 F CB -1.000 37.337 39.000 -1.105 0.000 0.987 86 F HN 0.107 nan 8.300 nan 0.000 0.475 87 T N 1.114 115.452 114.554 -0.360 0.000 2.720 87 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 87 T C 2.084 176.619 174.700 -0.275 0.000 1.037 87 T CA 1.722 63.611 62.100 -0.351 0.000 1.144 87 T CB -0.277 68.510 68.868 -0.136 0.000 0.864 87 T HN 0.282 nan 8.240 nan 0.000 0.444 88 R N 0.100 120.502 120.500 -0.164 0.000 2.096 88 R HA -0.046 4.294 4.340 -0.000 0.000 0.235 88 R C 2.755 178.988 176.300 -0.112 0.000 1.127 88 R CA 1.292 57.332 56.100 -0.100 0.000 0.968 88 R CB -0.800 29.476 30.300 -0.041 0.000 0.861 88 R HN 0.402 nan 8.270 nan 0.000 0.440 89 C N 0.075 119.290 119.300 -0.142 0.000 2.453 89 C HA -0.009 4.451 4.460 -0.000 0.000 0.277 89 C C 2.954 177.839 174.990 -0.175 0.000 1.262 89 C CA 0.726 59.682 59.018 -0.103 0.000 1.718 89 C CB -0.894 26.859 27.740 0.021 0.000 2.031 89 C HN 0.577 nan 8.230 nan 0.000 0.480 90 A N 0.372 122.960 122.820 -0.387 0.000 1.972 90 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 90 A C 1.985 179.459 177.584 -0.183 0.000 1.169 90 A CA 1.677 53.494 52.037 -0.366 0.000 0.635 90 A CB -0.566 18.052 19.000 -0.637 0.000 0.810 90 A HN 0.717 nan 8.150 nan 0.000 0.446 91 E N -0.307 119.796 120.200 -0.161 0.000 2.150 91 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 91 E C 1.886 178.474 176.600 -0.020 0.000 0.985 91 E CA 0.720 57.073 56.400 -0.078 0.000 0.814 91 E CB -0.189 29.468 29.700 -0.073 0.000 0.752 91 E HN 0.612 nan 8.360 nan 0.000 0.466 92 L N 0.278 121.492 121.223 -0.015 0.000 2.017 92 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 92 L C 2.414 179.337 176.870 0.088 0.000 1.073 92 L CA 0.918 55.780 54.840 0.037 0.000 0.745 92 L CB -0.395 41.678 42.059 0.023 0.000 0.894 92 L HN 0.103 nan 8.230 nan 0.000 0.432 93 V N 0.056 120.025 119.914 0.091 0.000 2.358 93 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 93 V C 2.742 178.978 176.094 0.237 0.000 1.047 93 V CA 1.635 64.044 62.300 0.183 0.000 1.035 93 V CB -0.780 31.141 31.823 0.163 0.000 0.658 93 V HN 0.462 nan 8.190 nan 0.000 0.452 94 A N 0.098 122.992 122.820 0.124 0.000 1.978 94 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 94 A C 2.408 180.082 177.584 0.149 0.000 1.170 94 A CA 1.972 54.082 52.037 0.123 0.000 0.636 94 A CB -0.690 18.322 19.000 0.020 0.000 0.810 94 A HN 0.576 nan 8.150 nan 0.000 0.448 95 A N -1.072 121.812 122.820 0.106 0.000 1.972 95 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 95 A C 2.267 179.906 177.584 0.090 0.000 1.169 95 A CA 1.701 53.779 52.037 0.070 0.000 0.635 95 A CB -1.175 17.848 19.000 0.038 0.000 0.810 95 A HN 0.606 nan 8.150 nan 0.000 0.446 96 C N -2.441 116.960 119.300 0.167 0.000 2.466 96 C HA -0.032 4.428 4.460 -0.000 0.000 0.278 96 C C 2.467 177.546 174.990 0.149 0.000 1.288 96 C CA 0.810 59.954 59.018 0.210 0.000 1.722 96 C CB -1.568 26.294 27.740 0.204 0.000 2.017 96 C HN 0.714 nan 8.230 nan 0.000 0.488 97 Y N 0.944 121.323 120.300 0.131 0.000 2.263 97 Y HA -0.141 4.409 4.550 -0.000 0.000 0.292 97 Y C 2.812 178.755 175.900 0.072 0.000 1.130 97 Y CA 1.822 59.983 58.100 0.101 0.000 1.179 97 Y CB -0.882 37.611 38.460 0.055 0.000 0.998 97 Y HN 0.238 nan 8.280 nan 0.000 0.532 98 T N -1.650 113.015 114.554 0.186 0.000 2.746 98 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 98 T C 1.500 176.215 174.700 0.025 0.000 1.039 98 T CA 2.025 64.178 62.100 0.089 0.000 1.142 98 T CB -0.344 68.561 68.868 0.061 0.000 0.866 98 T HN 0.456 nan 8.240 nan 0.000 0.444 99 H N -1.433 117.561 119.070 -0.128 0.000 2.399 99 H HA 0.082 4.637 4.556 -0.000 0.000 0.300 99 H C 1.344 176.485 175.328 -0.311 0.000 1.048 99 H CA 1.077 56.922 56.048 -0.339 0.000 1.370 99 H CB 0.229 29.581 29.762 -0.683 0.000 1.428 99 H HN 0.295 nan 8.280 nan 0.000 0.534 100 W N -0.674 120.672 121.300 0.077 0.000 2.871 100 W HA 0.391 5.051 4.660 -0.000 0.000 0.340 100 W C 1.036 177.527 176.519 -0.047 0.000 1.058 100 W CA 0.790 58.136 57.345 0.002 0.000 1.633 100 W CB 0.253 29.740 29.460 0.045 0.000 1.067 100 W HN 0.458 nan 8.180 nan 0.000 0.554 101 G N 2.340 111.228 108.800 0.146 0.000 2.148 101 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.254 101 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.254 101 G C 0.236 175.110 174.900 -0.043 0.000 0.981 101 G CA 0.631 45.793 45.100 0.103 0.000 0.670 101 G HN 0.358 nan 8.290 nan 0.000 0.528 102 R N -2.574 117.728 120.500 -0.331 0.000 2.728 102 R HA 0.688 5.028 4.340 -0.000 0.000 0.274 102 R C -1.547 174.326 176.300 -0.710 0.000 1.030 102 R CA -0.484 55.235 56.100 -0.635 0.000 0.876 102 R CB 0.896 31.084 30.300 -0.187 0.000 1.259 102 R HN 0.701 nan 8.270 nan 0.000 0.468 103 C N 1.715 120.683 119.300 -0.553 0.000 2.982 103 C HA 0.348 4.808 4.460 -0.000 0.000 0.372 103 C C -0.084 174.973 174.990 0.112 0.000 1.061 103 C CA -0.416 58.517 59.018 -0.143 0.000 1.309 103 C CB 0.613 28.307 27.740 -0.076 0.000 1.766 103 C HN 0.956 nan 8.230 nan 0.000 0.504 104 D N 1.894 122.441 120.400 0.244 0.000 2.277 104 D HA 0.109 4.749 4.640 -0.000 0.000 0.209 104 D C 0.315 176.967 176.300 0.586 0.000 0.970 104 D CA 0.956 55.168 54.000 0.353 0.000 0.874 104 D CB 0.860 41.727 40.800 0.111 0.000 0.982 104 D HN 0.363 nan 8.370 nan 0.000 0.504 105 V N 1.781 121.969 119.914 0.457 0.000 2.588 105 V HA 0.331 4.450 4.120 -0.000 0.000 0.304 105 V C -0.995 175.211 176.094 0.186 0.000 1.042 105 V CA -0.873 61.575 62.300 0.246 0.000 0.877 105 V CB 2.767 34.589 31.823 -0.002 0.000 0.996 105 V HN -0.026 nan 8.190 nan 0.000 0.425 106 L N 6.269 127.458 121.223 -0.057 0.000 2.356 106 L HA 0.774 5.114 4.340 -0.000 0.000 0.277 106 L C -0.904 175.891 176.870 -0.125 0.000 0.996 106 L CA -0.127 54.652 54.840 -0.101 0.000 0.822 106 L CB 1.974 43.846 42.059 -0.311 0.000 1.256 106 L HN 0.411 nan 8.230 nan 0.000 0.413 107 V N 5.146 125.023 119.914 -0.063 0.000 2.326 107 V HA 0.439 4.559 4.120 -0.000 0.000 0.281 107 V C -0.217 175.854 176.094 -0.038 0.000 1.015 107 V CA -0.713 61.552 62.300 -0.058 0.000 0.823 107 V CB 1.165 32.961 31.823 -0.045 0.000 1.009 107 V HN 0.719 nan 8.190 nan 0.000 0.436 108 N N 3.973 122.643 118.700 -0.050 0.000 2.508 108 N HA 0.094 4.834 4.740 -0.000 0.000 0.253 108 N C 0.712 176.213 175.510 -0.016 0.000 1.145 108 N CA 0.164 53.192 53.050 -0.037 0.000 0.973 108 N CB 0.878 39.338 38.487 -0.046 0.000 1.305 108 N HN 0.785 nan 8.380 nan 0.000 0.506 109 N N 1.357 120.060 118.700 0.006 0.000 2.460 109 N HA 0.064 4.804 4.740 -0.000 0.000 0.193 109 N C 0.192 175.734 175.510 0.052 0.000 1.080 109 N CA -0.207 52.859 53.050 0.026 0.000 0.869 109 N CB 0.302 38.810 38.487 0.035 0.000 1.201 109 N HN 0.393 nan 8.380 nan 0.000 0.457 110 A N 0.335 123.197 122.820 0.069 0.000 2.565 110 A HA 0.391 4.711 4.320 -0.000 0.000 0.237 110 A C 0.033 177.673 177.584 0.093 0.000 1.053 110 A CA 0.517 52.620 52.037 0.110 0.000 0.755 110 A CB -0.127 18.949 19.000 0.126 0.000 0.980 110 A HN 0.303 nan 8.150 nan 0.000 0.506 111 S N 1.200 116.976 115.700 0.126 0.000 2.582 111 S HA 0.523 4.992 4.470 -0.000 0.000 0.287 111 S C -0.467 174.245 174.600 0.187 0.000 1.146 111 S CA -0.060 58.224 58.200 0.140 0.000 0.941 111 S CB 0.633 63.917 63.200 0.140 0.000 1.115 111 S HN 1.692 nan 8.310 nan 0.000 0.458 112 S N 3.418 119.229 115.700 0.184 0.000 2.585 112 S HA 0.829 5.299 4.470 -0.000 0.000 0.277 112 S C -0.758 173.956 174.600 0.191 0.000 1.241 112 S CA -0.620 57.700 58.200 0.199 0.000 1.041 112 S CB 1.044 64.358 63.200 0.190 0.000 0.987 112 S HN 1.019 nan 8.310 nan 0.000 0.512 113 F N 3.101 123.026 119.950 -0.042 0.000 2.915 113 F HA 0.565 5.092 4.527 -0.000 0.000 0.350 113 F C -1.785 174.036 175.800 0.035 0.000 1.248 113 F CA -0.707 57.206 58.000 -0.146 0.000 1.084 113 F CB 0.718 39.589 39.000 -0.215 0.000 1.391 113 F HN 0.807 nan 8.300 nan 0.000 0.548 114 Y N 3.210 123.319 120.300 -0.319 0.000 2.677 114 Y HA 0.792 5.342 4.550 -0.000 0.000 0.334 114 Y C -3.270 172.262 175.900 -0.613 0.000 1.196 114 Y CA -3.317 54.556 58.100 -0.378 0.000 1.059 114 Y CB 0.368 38.720 38.460 -0.179 0.000 1.315 114 Y HN 0.235 nan 8.280 nan 0.000 0.455 115 P HA 0.237 nan 4.420 nan 0.000 0.271 115 P C -0.396 176.719 177.300 -0.308 0.000 1.216 115 P CA -0.090 62.505 63.100 -0.842 0.000 0.776 115 P CB 0.737 32.051 31.700 -0.643 0.000 0.881 116 T N -0.435 113.952 114.554 -0.278 0.000 3.418 116 T HA 0.414 4.764 4.350 -0.000 0.000 0.315 116 T C -2.740 171.902 174.700 -0.095 0.000 1.447 116 T CA -2.240 59.796 62.100 -0.108 0.000 1.641 116 T CB -0.266 68.569 68.868 -0.055 0.000 0.904 116 T HN 0.078 nan 8.240 nan 0.000 0.640 117 P HA 0.256 nan 4.420 nan 0.000 0.269 117 P C 0.707 177.990 177.300 -0.029 0.000 1.209 117 P CA -0.535 62.525 63.100 -0.065 0.000 0.776 117 P CB 0.908 32.570 31.700 -0.063 0.000 0.876 118 L N 0.811 122.026 121.223 -0.014 0.000 2.375 118 L HA 0.104 4.444 4.340 -0.000 0.000 0.215 118 L C 0.922 177.791 176.870 -0.002 0.000 1.108 118 L CA 0.661 55.500 54.840 -0.001 0.000 0.830 118 L CB -0.141 41.922 42.059 0.008 0.000 0.959 118 L HN 0.318 nan 8.230 nan 0.000 0.457 135 A N 1.497 124.327 122.820 0.018 0.000 2.132 135 A HA 0.173 4.493 4.320 -0.000 0.000 0.213 135 A C 2.122 179.728 177.584 0.036 0.000 1.154 135 A CA 1.119 53.165 52.037 0.014 0.000 0.753 135 A CB -0.522 18.473 19.000 -0.008 0.000 0.826 135 A HN 0.347 nan 8.150 nan 0.000 0.469 136 M N -1.297 118.327 119.600 0.041 0.000 2.447 136 M HA 0.137 4.617 4.480 -0.000 0.000 0.264 136 M C 1.453 177.799 176.300 0.076 0.000 1.095 136 M CA 1.698 57.033 55.300 0.059 0.000 1.125 136 M CB 0.016 32.642 32.600 0.043 0.000 1.389 136 M HN 0.235 nan 8.290 nan 0.000 0.459 137 E N 0.688 120.926 120.200 0.064 0.000 2.046 137 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 137 E C 2.000 178.654 176.600 0.089 0.000 0.982 137 E CA 2.226 58.668 56.400 0.069 0.000 0.800 137 E CB 0.018 29.749 29.700 0.051 0.000 0.756 137 E HN 0.738 nan 8.360 nan 0.000 0.449 138 T N -1.706 112.900 114.554 0.087 0.000 2.951 138 T HA 0.068 4.418 4.350 -0.000 0.000 0.268 138 T C 1.944 176.738 174.700 0.157 0.000 1.073 138 T CA 0.784 62.947 62.100 0.106 0.000 1.134 138 T CB -0.107 68.811 68.868 0.083 0.000 0.884 138 T HN 0.139 nan 8.240 nan 0.000 0.479 139 A N 1.850 124.776 122.820 0.175 0.000 1.873 139 A HA -0.009 4.311 4.320 -0.000 0.000 0.215 139 A C 2.625 180.326 177.584 0.194 0.000 1.186 139 A CA 2.028 54.232 52.037 0.278 0.000 0.616 139 A CB -1.510 17.663 19.000 0.289 0.000 0.823 139 A HN 0.504 nan 8.150 nan 0.000 0.442 140 T N 0.365 115.022 114.554 0.171 0.000 2.652 140 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 140 T C 2.200 177.057 174.700 0.261 0.000 1.039 140 T CA 1.886 64.120 62.100 0.224 0.000 1.153 140 T CB -0.476 68.513 68.868 0.201 0.000 0.863 140 T HN 0.593 nan 8.240 nan 0.000 0.428 141 A N 1.052 123.985 122.820 0.189 0.000 1.969 141 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 141 A C 2.097 179.782 177.584 0.168 0.000 1.169 141 A CA 1.924 54.063 52.037 0.170 0.000 0.635 141 A CB -0.606 18.469 19.000 0.125 0.000 0.810 141 A HN 0.497 nan 8.150 nan 0.000 0.445 142 D N -0.206 120.295 120.400 0.167 0.000 2.091 142 D HA -0.052 4.588 4.640 -0.000 0.000 0.199 142 D C 1.849 178.215 176.300 0.109 0.000 0.980 142 D CA 1.117 55.214 54.000 0.162 0.000 0.831 142 D CB -0.191 40.758 40.800 0.247 0.000 0.987 142 D HN 0.363 nan 8.370 nan 0.000 0.460 143 L N -0.724 120.522 121.223 0.039 0.000 2.056 143 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 143 L C 2.249 179.054 176.870 -0.109 0.000 1.078 143 L CA 0.622 55.401 54.840 -0.101 0.000 0.749 143 L CB -0.371 41.534 42.059 -0.257 0.000 0.901 143 L HN 0.039 nan 8.230 nan 0.000 0.433 144 F N 0.181 120.134 119.950 0.005 0.000 2.206 144 F HA -0.044 4.483 4.527 -0.000 0.000 0.298 144 F C 2.386 178.179 175.800 -0.013 0.000 1.090 144 F CA 1.210 59.201 58.000 -0.015 0.000 1.323 144 F CB -1.042 37.947 39.000 -0.018 0.000 1.028 144 F HN -0.016 nan 8.300 nan 0.000 0.492 145 G N -0.529 108.391 108.800 0.201 0.000 2.434 145 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.214 145 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.214 145 G C 1.840 176.793 174.900 0.088 0.000 1.202 145 G CA 1.236 46.416 45.100 0.134 0.000 0.788 145 G HN 0.425 nan 8.290 nan 0.000 0.539 146 S N 1.022 116.765 115.700 0.072 0.000 2.356 146 S HA -0.128 4.341 4.470 -0.000 0.000 0.223 146 S C 2.045 176.665 174.600 0.034 0.000 1.032 146 S CA 1.528 59.758 58.200 0.051 0.000 1.005 146 S CB -0.463 62.781 63.200 0.073 0.000 0.867 146 S HN 0.374 nan 8.310 nan 0.000 0.449 147 N N 1.599 120.311 118.700 0.019 0.000 2.376 147 N HA 0.232 4.972 4.740 -0.000 0.000 0.177 147 N C 1.476 176.977 175.510 -0.016 0.000 1.024 147 N CA 1.218 54.254 53.050 -0.023 0.000 0.893 147 N CB -0.010 38.414 38.487 -0.105 0.000 0.980 147 N HN 0.661 nan 8.380 nan 0.000 0.439 148 A N 0.141 122.980 122.820 0.033 0.000 1.865 148 A HA 0.214 4.534 4.320 -0.000 0.000 0.204 148 A C 1.745 179.333 177.584 0.007 0.000 1.791 148 A CA -0.159 51.902 52.037 0.040 0.000 1.067 148 A CB 0.041 19.111 19.000 0.118 0.000 1.069 148 A HN -0.051 nan 8.150 nan 0.000 0.556 149 I N 1.281 121.853 120.570 0.002 0.000 2.202 149 I HA -0.163 4.007 4.170 -0.000 0.000 0.242 149 I C 2.892 178.941 176.117 -0.113 0.000 1.091 149 I CA 1.801 63.023 61.300 -0.130 0.000 1.368 149 I CB -1.721 36.228 38.000 -0.085 0.000 1.058 149 I HN 0.348 nan 8.210 nan 0.000 0.410 150 A N 1.777 124.623 122.820 0.042 0.000 1.877 150 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 150 A C 0.261 177.886 177.584 0.068 0.000 1.186 150 A CA 1.710 53.816 52.037 0.114 0.000 0.620 150 A CB -2.049 16.994 19.000 0.072 0.000 0.822 150 A HN 0.283 nan 8.150 nan 0.000 0.443 151 P HA -0.209 nan 4.420 nan 0.000 0.216 151 P C 1.486 178.791 177.300 0.009 0.000 1.153 151 P CA 1.453 64.555 63.100 0.003 0.000 0.858 151 P CB -0.215 31.481 31.700 -0.006 0.000 0.789 152 Y N -0.361 119.861 120.300 -0.131 0.000 2.070 152 Y HA -0.253 4.297 4.550 -0.000 0.000 0.280 152 Y C 2.044 177.915 175.900 -0.047 0.000 1.148 152 Y CA 1.675 59.674 58.100 -0.168 0.000 1.125 152 Y CB -1.187 37.070 38.460 -0.339 0.000 0.975 152 Y HN -0.197 nan 8.280 nan 0.000 0.492 153 F N 0.052 119.995 119.950 -0.011 0.000 2.171 153 F HA -0.207 4.320 4.527 -0.000 0.000 0.300 153 F C 2.327 178.100 175.800 -0.044 0.000 1.090 153 F CA 1.231 59.236 58.000 0.008 0.000 1.293 153 F CB -1.256 37.909 39.000 0.275 0.000 1.013 153 F HN 0.114 nan 8.300 nan 0.000 0.486 154 L N -0.558 120.746 121.223 0.135 0.000 2.017 154 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 154 L C 2.464 179.360 176.870 0.044 0.000 1.073 154 L CA 1.185 56.065 54.840 0.066 0.000 0.745 154 L CB -0.594 41.484 42.059 0.031 0.000 0.894 154 L HN 0.086 nan 8.230 nan 0.000 0.432 155 I N -0.235 120.313 120.570 -0.036 0.000 2.179 155 I HA -0.339 3.831 4.170 -0.000 0.000 0.242 155 I C 2.673 178.766 176.117 -0.040 0.000 1.088 155 I CA 1.380 62.643 61.300 -0.062 0.000 1.357 155 I CB -0.319 37.613 38.000 -0.113 0.000 1.051 155 I HN 0.271 nan 8.210 nan 0.000 0.409 156 K N 1.333 121.626 120.400 -0.179 0.000 2.032 156 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 156 K C 2.186 178.632 176.600 -0.257 0.000 1.048 156 K CA 1.771 57.900 56.287 -0.263 0.000 0.927 156 K CB -0.145 32.139 32.500 -0.359 0.000 0.712 156 K HN 0.294 nan 8.250 nan 0.000 0.441 157 A N 0.473 123.240 122.820 -0.088 0.000 1.898 157 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 157 A C 2.019 179.628 177.584 0.042 0.000 1.181 157 A CA 1.327 53.324 52.037 -0.066 0.000 0.620 157 A CB -0.818 18.140 19.000 -0.070 0.000 0.819 157 A HN 0.526 nan 8.150 nan 0.000 0.442 158 F N 1.092 121.024 119.950 -0.030 0.000 2.095 158 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 158 F C 2.511 178.311 175.800 -0.001 0.000 1.104 158 F CA 1.374 59.393 58.000 0.031 0.000 1.232 158 F CB -0.452 38.568 39.000 0.034 0.000 0.987 158 F HN 0.242 nan 8.300 nan 0.000 0.475 159 A N -0.651 122.336 122.820 0.278 0.000 1.933 159 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 159 A C 2.102 179.757 177.584 0.119 0.000 1.175 159 A CA 1.851 53.990 52.037 0.170 0.000 0.628 159 A CB -1.422 17.674 19.000 0.159 0.000 0.814 159 A HN 0.679 nan 8.150 nan 0.000 0.444 160 H N -1.263 117.789 119.070 -0.031 0.000 2.353 160 H HA -0.072 4.484 4.556 -0.000 0.000 0.300 160 H C 2.278 177.521 175.328 -0.141 0.000 1.090 160 H CA 0.912 56.922 56.048 -0.063 0.000 1.327 160 H CB 0.144 29.890 29.762 -0.027 0.000 1.383 160 H HN 0.237 nan 8.280 nan 0.000 0.508 161 R N 0.594 121.039 120.500 -0.091 0.000 2.115 161 R HA -0.074 4.266 4.340 -0.000 0.000 0.230 161 R C 2.355 178.520 176.300 -0.226 0.000 1.111 161 R CA 0.453 56.364 56.100 -0.314 0.000 0.976 161 R CB -0.767 29.150 30.300 -0.638 0.000 0.870 161 R HN 0.217 nan 8.270 nan 0.000 0.445 162 V N 0.921 120.701 119.914 -0.222 0.000 2.379 162 V HA -0.140 3.980 4.120 -0.000 0.000 0.245 162 V C 2.466 178.482 176.094 -0.129 0.000 1.044 162 V CA 1.711 63.863 62.300 -0.246 0.000 1.036 162 V CB -0.826 30.680 31.823 -0.528 0.000 0.664 162 V HN 0.276 nan 8.190 nan 0.000 0.453 163 A N 0.622 123.381 122.820 -0.102 0.000 1.933 163 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 163 A C 2.293 179.831 177.584 -0.076 0.000 1.175 163 A CA 1.808 53.800 52.037 -0.075 0.000 0.628 163 A CB -1.025 17.932 19.000 -0.072 0.000 0.814 163 A HN 0.551 nan 8.150 nan 0.000 0.444 164 G N -1.308 107.439 108.800 -0.090 0.000 2.744 164 G HA2 0.207 4.166 3.960 -0.000 0.000 0.211 164 G HA3 0.207 4.166 3.960 -0.000 0.000 0.211 164 G C 0.540 175.405 174.900 -0.058 0.000 1.143 164 G CA 0.878 45.927 45.100 -0.084 0.000 0.788 164 G HN 0.391 nan 8.290 nan 0.000 0.534 165 T N 2.676 117.209 114.554 -0.036 0.000 2.771 165 T HA 0.413 4.763 4.350 -0.000 0.000 0.291 165 T C -2.460 172.232 174.700 -0.013 0.000 0.954 165 T CA -0.991 61.118 62.100 0.015 0.000 1.045 165 T CB 1.921 70.843 68.868 0.090 0.000 0.917 165 T HN -0.103 nan 8.240 nan 0.000 0.484 166 P HA 0.143 nan 4.420 nan 0.000 0.265 166 P C 0.584 177.826 177.300 -0.096 0.000 1.193 166 P CA -0.155 62.862 63.100 -0.138 0.000 0.765 166 P CB 0.411 31.921 31.700 -0.318 0.000 0.823 167 A N 5.107 127.894 122.820 -0.056 0.000 1.958 167 A HA -0.284 4.036 4.320 -0.000 0.000 0.221 167 A C 1.790 179.387 177.584 0.021 0.000 1.178 167 A CA 2.093 54.130 52.037 -0.000 0.000 0.642 167 A CB -1.023 17.978 19.000 0.001 0.000 0.816 167 A HN 0.702 nan 8.150 nan 0.000 0.453 168 K N -1.998 118.386 120.400 -0.026 0.000 2.288 168 K HA -0.126 4.194 4.320 -0.000 0.000 0.201 168 K C 1.194 177.938 176.600 0.240 0.000 1.048 168 K CA 1.454 57.779 56.287 0.063 0.000 0.956 168 K CB -0.318 32.206 32.500 0.041 0.000 0.746 168 K HN 0.531 nan 8.250 nan 0.000 0.461 169 H N 0.663 119.759 119.070 0.043 0.000 2.575 169 H HA 0.246 4.802 4.556 -0.000 0.000 0.267 169 H C 0.146 175.517 175.328 0.072 0.000 0.966 169 H CA -0.335 55.742 56.048 0.049 0.000 1.165 169 H CB 0.078 29.871 29.762 0.053 0.000 1.433 169 H HN 0.060 nan 8.280 nan 0.000 0.544 170 R N 0.663 121.289 120.500 0.210 0.000 2.679 170 R HA 0.232 4.572 4.340 -0.000 0.000 0.268 170 R C 0.955 177.333 176.300 0.130 0.000 1.044 170 R CA 0.259 56.503 56.100 0.239 0.000 1.105 170 R CB 0.458 30.922 30.300 0.274 0.000 0.989 170 R HN 0.257 nan 8.270 nan 0.000 0.447 171 G N -0.304 108.505 108.800 0.016 0.000 2.667 171 G HA2 0.056 4.016 3.960 -0.000 0.000 0.250 171 G HA3 0.056 4.016 3.960 -0.000 0.000 0.250 171 G C 0.611 175.340 174.900 -0.285 0.000 1.212 171 G CA -0.286 44.634 45.100 -0.300 0.000 0.874 171 G HN 0.693 nan 8.290 nan 0.000 0.561 172 T N -2.693 111.717 114.554 -0.240 0.000 3.092 172 T HA 0.208 4.557 4.350 -0.000 0.000 0.258 172 T C 0.546 175.175 174.700 -0.119 0.000 1.031 172 T CA -0.274 61.754 62.100 -0.121 0.000 0.925 172 T CB 0.125 68.954 68.868 -0.066 0.000 1.036 172 T HN 0.402 nan 8.240 nan 0.000 0.544 173 N N 0.649 119.212 118.700 -0.229 0.000 2.700 173 N HA 0.217 4.957 4.740 -0.000 0.000 0.242 173 N C -1.881 173.583 175.510 -0.078 0.000 1.541 173 N CA -0.567 52.420 53.050 -0.105 0.000 0.764 173 N CB 0.044 38.490 38.487 -0.067 0.000 1.319 173 N HN 0.209 nan 8.380 nan 0.000 0.518 174 Y N 0.471 120.846 120.300 0.126 0.000 2.335 174 Y HA 0.444 4.994 4.550 -0.000 0.000 0.331 174 Y C 0.856 176.837 175.900 0.136 0.000 1.094 174 Y CA -0.068 58.157 58.100 0.209 0.000 1.253 174 Y CB 1.298 39.920 38.460 0.271 0.000 1.203 174 Y HN 0.215 nan 8.280 nan 0.000 0.508 175 S N 4.649 120.512 115.700 0.271 0.000 2.614 175 S HA 0.668 5.138 4.470 -0.000 0.000 0.275 175 S C -1.251 173.300 174.600 -0.081 0.000 1.161 175 S CA -0.608 57.632 58.200 0.067 0.000 0.969 175 S CB 0.291 63.510 63.200 0.030 0.000 1.059 175 S HN 0.546 nan 8.310 nan 0.000 0.482 176 I N 5.315 125.790 120.570 -0.160 0.000 2.406 176 I HA 0.508 4.678 4.170 -0.000 0.000 0.290 176 I C -0.756 175.277 176.117 -0.141 0.000 0.999 176 I CA -0.785 60.367 61.300 -0.248 0.000 1.124 176 I CB 1.604 39.391 38.000 -0.355 0.000 1.289 176 I HN 0.483 nan 8.210 nan 0.000 0.441 177 I N 5.644 126.141 120.570 -0.121 0.000 2.406 177 I HA 0.345 4.515 4.170 -0.000 0.000 0.290 177 I C -0.523 175.552 176.117 -0.070 0.000 0.999 177 I CA -0.655 60.599 61.300 -0.078 0.000 1.124 177 I CB 1.475 39.438 38.000 -0.062 0.000 1.289 177 I HN 0.503 nan 8.210 nan 0.000 0.441 178 N N 6.932 125.599 118.700 -0.055 0.000 2.408 178 N HA 0.374 5.114 4.740 -0.000 0.000 0.280 178 N C -0.398 175.091 175.510 -0.034 0.000 1.002 178 N CA -0.649 52.373 53.050 -0.047 0.000 0.907 178 N CB 1.852 40.311 38.487 -0.046 0.000 1.161 178 N HN 0.354 nan 8.380 nan 0.000 0.488 179 M N 2.667 122.250 119.600 -0.028 0.000 2.193 179 M HA 0.152 4.632 4.480 -0.000 0.000 0.342 179 M C 0.630 176.914 176.300 -0.028 0.000 1.413 179 M CA -0.455 54.833 55.300 -0.020 0.000 1.191 179 M CB -0.247 32.348 32.600 -0.008 0.000 1.633 179 M HN 0.317 nan 8.290 nan 0.000 0.458 180 V N 0.112 120.008 119.914 -0.030 0.000 3.842 180 V HA 0.718 4.838 4.120 -0.000 0.000 0.281 180 V C -0.346 175.730 176.094 -0.030 0.000 1.228 180 V CA -0.680 61.593 62.300 -0.045 0.000 0.897 180 V CB 1.640 33.435 31.823 -0.046 0.000 1.257 180 V HN 0.680 nan 8.190 nan 0.000 0.451 181 D N -1.256 119.124 120.400 -0.032 0.000 2.788 181 D HA 0.631 5.270 4.640 -0.000 0.000 0.247 181 D C 0.477 176.772 176.300 -0.008 0.000 1.236 181 D CA 0.075 54.073 54.000 -0.003 0.000 0.898 181 D CB 2.039 42.857 40.800 0.031 0.000 1.401 181 D HN 0.837 nan 8.370 nan 0.000 0.549 182 A N 3.863 126.683 122.820 -0.000 0.000 2.067 182 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 182 A C 1.581 179.150 177.584 -0.024 0.000 1.158 182 A CA 0.980 53.014 52.037 -0.006 0.000 0.661 182 A CB -0.149 18.857 19.000 0.010 0.000 0.801 182 A HN 0.568 nan 8.150 nan 0.000 0.452 183 M N 0.059 119.646 119.600 -0.021 0.000 2.428 183 M HA 0.023 4.503 4.480 -0.000 0.000 0.239 183 M C 1.758 178.041 176.300 -0.029 0.000 1.121 183 M CA 1.290 56.554 55.300 -0.059 0.000 1.019 183 M CB -1.316 31.238 32.600 -0.077 0.000 1.485 183 M HN 0.561 nan 8.290 nan 0.000 0.484 184 T N -1.317 113.237 114.554 -0.000 0.000 2.929 184 T HA -0.087 4.263 4.350 -0.000 0.000 0.271 184 T C 1.473 176.170 174.700 -0.005 0.000 1.085 184 T CA 1.251 63.359 62.100 0.013 0.000 1.125 184 T CB -0.373 68.486 68.868 -0.015 0.000 0.874 184 T HN 0.206 nan 8.240 nan 0.000 0.494 185 N N 1.656 120.342 118.700 -0.023 0.000 2.512 185 N HA 0.040 4.780 4.740 -0.000 0.000 0.183 185 N C 0.390 175.882 175.510 -0.029 0.000 1.073 185 N CA 0.505 53.541 53.050 -0.024 0.000 0.911 185 N CB -0.061 38.409 38.487 -0.029 0.000 0.964 185 N HN 0.634 nan 8.380 nan 0.000 0.447 186 Q N 0.323 120.097 119.800 -0.042 0.000 2.849 186 Q HA 0.324 4.664 4.340 -0.000 0.000 0.289 186 Q C -2.526 173.459 176.000 -0.025 0.000 1.012 186 Q CA -1.659 54.113 55.803 -0.051 0.000 0.899 186 Q CB 1.425 30.099 28.738 -0.108 0.000 1.235 186 Q HN 0.063 nan 8.270 nan 0.000 0.457 187 P HA -0.113 nan 4.420 nan 0.000 0.265 187 P C -0.784 176.553 177.300 0.062 0.000 1.187 187 P CA -0.325 62.806 63.100 0.051 0.000 0.766 187 P CB 0.506 32.242 31.700 0.061 0.000 0.820 188 L N 4.511 125.787 121.223 0.089 0.000 2.367 188 L HA 0.186 4.526 4.340 -0.000 0.000 0.275 188 L C -0.300 176.684 176.870 0.189 0.000 1.129 188 L CA -0.573 54.319 54.840 0.087 0.000 0.839 188 L CB -0.067 41.964 42.059 -0.047 0.000 1.133 188 L HN 0.200 nan 8.230 nan 0.000 0.453 189 L N 6.418 127.741 121.223 0.167 0.000 2.615 189 L HA 0.348 4.688 4.340 -0.000 0.000 0.271 189 L C 1.159 178.156 176.870 0.210 0.000 1.183 189 L CA 1.583 56.517 54.840 0.156 0.000 0.933 189 L CB 0.113 42.233 42.059 0.102 0.000 1.199 189 L HN 0.901 nan 8.230 nan 0.000 0.487 190 G N 3.394 112.270 108.800 0.126 0.000 2.157 190 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.239 190 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.239 190 G C 0.172 174.988 174.900 -0.141 0.000 0.982 190 G CA 0.293 45.386 45.100 -0.012 0.000 0.650 190 G HN 0.593 nan 8.290 nan 0.000 0.527 191 Y N 1.231 121.519 120.300 -0.020 0.000 2.774 191 Y HA 0.346 4.896 4.550 -0.000 0.000 0.305 191 Y C 2.260 178.180 175.900 0.033 0.000 1.067 191 Y CA 0.432 58.513 58.100 -0.032 0.000 1.304 191 Y CB 0.116 38.550 38.460 -0.044 0.000 1.209 191 Y HN 0.175 nan 8.280 nan 0.000 0.543 192 T N 0.449 115.061 114.554 0.097 0.000 2.624 192 T HA -0.221 4.128 4.350 -0.000 0.000 0.268 192 T C 2.007 176.718 174.700 0.019 0.000 1.041 192 T CA 1.792 63.932 62.100 0.065 0.000 1.159 192 T CB -0.043 68.849 68.868 0.040 0.000 0.863 192 T HN 0.284 nan 8.240 nan 0.000 0.434 193 I N 0.172 120.720 120.570 -0.037 0.000 2.226 193 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 193 I C 2.212 178.138 176.117 -0.319 0.000 1.100 193 I CA 1.431 62.610 61.300 -0.201 0.000 1.374 193 I CB -1.246 36.641 38.000 -0.188 0.000 1.057 193 I HN 0.326 nan 8.210 nan 0.000 0.413 194 Y N 2.245 122.408 120.300 -0.228 0.000 2.128 194 Y HA -0.285 4.265 4.550 -0.000 0.000 0.284 194 Y C 2.747 178.587 175.900 -0.100 0.000 1.154 194 Y CA 2.478 60.489 58.100 -0.149 0.000 1.149 194 Y CB -0.629 37.862 38.460 0.052 0.000 0.976 194 Y HN 0.064 nan 8.280 nan 0.000 0.505 195 T N 1.218 115.781 114.554 0.015 0.000 2.746 195 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 195 T C 1.902 176.517 174.700 -0.143 0.000 1.039 195 T CA 1.988 64.053 62.100 -0.059 0.000 1.142 195 T CB -0.309 68.618 68.868 0.098 0.000 0.866 195 T HN 0.392 nan 8.240 nan 0.000 0.444 196 M N 0.740 120.266 119.600 -0.124 0.000 2.086 196 M HA -0.048 4.432 4.480 -0.000 0.000 0.261 196 M C 2.825 179.069 176.300 -0.094 0.000 1.067 196 M CA 1.594 56.860 55.300 -0.056 0.000 1.116 196 M CB -0.435 32.198 32.600 0.055 0.000 1.348 196 M HN 0.307 nan 8.290 nan 0.000 0.407 197 A N 0.210 122.808 122.820 -0.370 0.000 1.902 197 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 197 A C 2.122 179.580 177.584 -0.210 0.000 1.181 197 A CA 1.466 53.317 52.037 -0.311 0.000 0.623 197 A CB -0.411 18.246 19.000 -0.570 0.000 0.818 197 A HN 0.261 nan 8.150 nan 0.000 0.443 198 K N -0.392 119.801 120.400 -0.344 0.000 2.097 198 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 198 K C 2.096 178.607 176.600 -0.148 0.000 1.050 198 K CA 1.206 57.320 56.287 -0.287 0.000 0.938 198 K CB -1.081 31.167 32.500 -0.420 0.000 0.718 198 K HN 0.472 nan 8.250 nan 0.000 0.442 199 G N 1.186 109.917 108.800 -0.114 0.000 2.418 199 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 199 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 199 G C 1.709 176.590 174.900 -0.031 0.000 1.158 199 G CA 1.208 46.275 45.100 -0.055 0.000 0.771 199 G HN 0.376 nan 8.290 nan 0.000 0.545 200 A N 0.319 123.135 122.820 -0.007 0.000 1.933 200 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 200 A C 2.337 179.910 177.584 -0.019 0.000 1.175 200 A CA 1.611 53.652 52.037 0.006 0.000 0.628 200 A CB -0.427 18.617 19.000 0.073 0.000 0.814 200 A HN 0.400 nan 8.150 nan 0.000 0.444 201 L N 0.152 121.355 121.223 -0.034 0.000 2.131 201 L HA -0.141 4.198 4.340 -0.000 0.000 0.210 201 L C 2.132 178.980 176.870 -0.037 0.000 1.092 201 L CA 2.218 57.035 54.840 -0.039 0.000 0.759 201 L CB -0.606 41.416 42.059 -0.061 0.000 0.903 201 L HN 0.524 nan 8.230 nan 0.000 0.435 202 E N -1.024 119.151 120.200 -0.041 0.000 2.106 202 E HA -0.141 4.208 4.350 -0.000 0.000 0.192 202 E C 2.092 178.677 176.600 -0.025 0.000 0.984 202 E CA 0.910 57.290 56.400 -0.033 0.000 0.806 202 E CB -0.464 29.215 29.700 -0.035 0.000 0.750 202 E HN 0.644 nan 8.360 nan 0.000 0.458 203 G N 1.354 110.139 108.800 -0.024 0.000 2.422 203 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 203 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 203 G C 1.548 176.439 174.900 -0.014 0.000 1.146 203 G CA 0.477 45.564 45.100 -0.021 0.000 0.769 203 G HN 0.148 nan 8.290 nan 0.000 0.547 204 L N 1.078 122.295 121.223 -0.010 0.000 2.046 204 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 204 L C 2.828 179.699 176.870 0.002 0.000 1.077 204 L CA 2.491 57.337 54.840 0.011 0.000 0.747 204 L CB -1.027 41.047 42.059 0.024 0.000 0.896 204 L HN 0.164 nan 8.230 nan 0.000 0.432 205 T N -0.325 114.221 114.554 -0.014 0.000 2.684 205 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 205 T C 2.026 176.715 174.700 -0.018 0.000 1.036 205 T CA 1.917 64.004 62.100 -0.022 0.000 1.148 205 T CB -0.182 68.670 68.868 -0.026 0.000 0.863 205 T HN 0.370 nan 8.240 nan 0.000 0.436 206 R N 0.447 120.939 120.500 -0.015 0.000 2.073 206 R HA 0.059 4.399 4.340 -0.000 0.000 0.229 206 R C 2.972 179.267 176.300 -0.008 0.000 1.120 206 R CA 1.214 57.306 56.100 -0.013 0.000 0.967 206 R CB -0.438 29.854 30.300 -0.013 0.000 0.862 206 R HN 0.219 nan 8.270 nan 0.000 0.436 207 S N 0.397 116.097 115.700 -0.001 0.000 2.368 207 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 207 S C 2.017 176.626 174.600 0.016 0.000 1.029 207 S CA 1.240 59.445 58.200 0.009 0.000 0.988 207 S CB -0.114 63.096 63.200 0.017 0.000 0.838 207 S HN 0.430 nan 8.310 nan 0.000 0.462 208 A N 1.343 124.173 122.820 0.016 0.000 1.898 208 A HA 0.228 4.548 4.320 -0.000 0.000 0.216 208 A C 2.445 180.028 177.584 -0.002 0.000 1.181 208 A CA 1.774 53.818 52.037 0.011 0.000 0.620 208 A CB -1.370 17.628 19.000 -0.003 0.000 0.819 208 A HN 0.712 nan 8.150 nan 0.000 0.442 209 A N -0.409 122.403 122.820 -0.012 0.000 1.908 209 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 209 A C 2.178 179.753 177.584 -0.015 0.000 1.181 209 A CA 1.857 53.883 52.037 -0.019 0.000 0.627 209 A CB -0.652 18.331 19.000 -0.027 0.000 0.818 209 A HN 0.686 nan 8.150 nan 0.000 0.445 210 L N -0.464 120.753 121.223 -0.010 0.000 2.027 210 L HA -0.092 4.248 4.340 -0.000 0.000 0.206 210 L C 2.305 179.175 176.870 0.001 0.000 1.074 210 L CA 2.553 57.388 54.840 -0.008 0.000 0.745 210 L CB -0.406 41.649 42.059 -0.006 0.000 0.898 210 L HN 0.565 nan 8.230 nan 0.000 0.433 211 E N -0.899 119.307 120.200 0.010 0.000 2.216 211 E HA -0.112 4.237 4.350 -0.000 0.000 0.192 211 E C 1.948 178.561 176.600 0.021 0.000 0.988 211 E CA 0.669 57.080 56.400 0.018 0.000 0.834 211 E CB 0.025 29.743 29.700 0.030 0.000 0.772 211 E HN 0.554 nan 8.360 nan 0.000 0.479 212 L N -0.241 120.993 121.223 0.019 0.000 2.585 212 L HA 0.219 4.559 4.340 -0.000 0.000 0.226 212 L C 2.279 179.163 176.870 0.023 0.000 1.113 212 L CA 0.200 55.055 54.840 0.025 0.000 0.876 212 L CB 0.005 42.082 42.059 0.031 0.000 1.072 212 L HN 0.111 nan 8.230 nan 0.000 0.468 213 A N 1.548 124.374 122.820 0.011 0.000 1.917 213 A HA -0.146 4.173 4.320 -0.000 0.000 0.219 213 A C -0.031 177.564 177.584 0.017 0.000 1.182 213 A CA 1.708 53.748 52.037 0.006 0.000 0.633 213 A CB -1.655 17.337 19.000 -0.014 0.000 0.819 213 A HN 0.279 nan 8.150 nan 0.000 0.448 214 P HA -0.100 nan 4.420 nan 0.000 0.219 214 P C 0.942 178.259 177.300 0.029 0.000 1.146 214 P CA 0.842 63.954 63.100 0.020 0.000 0.808 214 P CB -0.080 31.629 31.700 0.014 0.000 0.779 215 L N -1.216 120.025 121.223 0.030 0.000 2.611 215 L HA 0.121 4.460 4.340 -0.000 0.000 0.229 215 L C 0.465 177.383 176.870 0.080 0.000 1.137 215 L CA 0.185 55.045 54.840 0.033 0.000 0.901 215 L CB -0.698 41.357 42.059 -0.007 0.000 1.098 215 L HN 0.003 nan 8.230 nan 0.000 0.456 216 Q N -0.114 119.736 119.800 0.083 0.000 2.481 216 Q HA -0.211 4.129 4.340 -0.000 0.000 0.272 216 Q C -0.115 175.986 176.000 0.168 0.000 1.157 216 Q CA 0.692 56.564 55.803 0.115 0.000 0.935 216 Q CB -1.832 26.990 28.738 0.139 0.000 1.338 216 Q HN 0.508 nan 8.270 nan 0.000 0.494 217 I N 1.536 122.184 120.570 0.130 0.000 2.312 217 I HA 0.209 4.379 4.170 -0.000 0.000 0.291 217 I C 0.688 176.853 176.117 0.080 0.000 1.031 217 I CA -0.208 61.189 61.300 0.161 0.000 1.293 217 I CB 0.787 38.869 38.000 0.137 0.000 1.403 217 I HN 0.006 nan 8.210 nan 0.000 0.484 218 R N 5.264 125.808 120.500 0.073 0.000 2.410 218 R HA 0.632 4.972 4.340 -0.000 0.000 0.288 218 R C -1.054 175.232 176.300 -0.023 0.000 1.051 218 R CA -0.685 55.422 56.100 0.012 0.000 1.021 218 R CB 1.607 31.910 30.300 0.004 0.000 1.032 218 R HN 0.344 nan 8.270 nan 0.000 0.481 219 V N 3.390 123.282 119.914 -0.038 0.000 2.447 219 V HA 0.349 4.469 4.120 -0.000 0.000 0.292 219 V C -0.503 175.564 176.094 -0.044 0.000 1.021 219 V CA -0.936 61.331 62.300 -0.056 0.000 0.850 219 V CB 1.365 33.155 31.823 -0.056 0.000 1.005 219 V HN 0.788 nan 8.190 nan 0.000 0.426 220 N N 2.183 120.856 118.700 -0.045 0.000 2.629 220 N HA 0.757 5.497 4.740 -0.000 0.000 0.279 220 N C -0.307 175.186 175.510 -0.030 0.000 1.344 220 N CA -0.406 52.626 53.050 -0.030 0.000 0.789 220 N CB 2.909 41.385 38.487 -0.018 0.000 1.508 220 N HN 0.792 nan 8.380 nan 0.000 0.516 221 G N -0.469 108.321 108.800 -0.017 0.000 2.524 221 G HA2 0.589 4.548 3.960 -0.000 0.000 0.310 221 G HA3 0.589 4.548 3.960 -0.000 0.000 0.310 221 G C -1.271 173.627 174.900 -0.004 0.000 1.279 221 G CA -0.332 44.757 45.100 -0.017 0.000 0.974 221 G HN 0.251 nan 8.290 nan 0.000 0.484 222 V N 0.626 120.537 119.914 -0.005 0.000 2.483 222 V HA 0.746 4.865 4.120 -0.000 0.000 0.297 222 V C 0.431 176.524 176.094 -0.002 0.000 1.027 222 V CA -0.492 61.811 62.300 0.005 0.000 0.855 222 V CB 1.822 33.651 31.823 0.011 0.000 0.995 222 V HN 1.033 nan 8.190 nan 0.000 0.424 223 G N 5.845 114.646 108.800 0.002 0.000 2.671 223 G HA2 0.657 4.617 3.960 -0.000 0.000 0.318 223 G HA3 0.657 4.617 3.960 -0.000 0.000 0.318 223 G C -2.970 171.934 174.900 0.005 0.000 1.250 223 G CA -1.462 43.638 45.100 -0.002 0.000 1.028 223 G HN 0.483 nan 8.290 nan 0.000 0.501 224 P HA 0.224 nan 4.420 nan 0.000 0.272 224 P C 0.893 178.202 177.300 0.015 0.000 1.240 224 P CA 0.002 63.105 63.100 0.004 0.000 0.791 224 P CB 1.734 33.425 31.700 -0.015 0.000 0.978 225 G N 0.516 109.338 108.800 0.037 0.000 2.598 225 G HA2 0.287 4.247 3.960 -0.000 0.000 0.225 225 G HA3 0.287 4.247 3.960 -0.000 0.000 0.225 225 G C -0.547 174.391 174.900 0.064 0.000 1.631 225 G CA -0.106 45.054 45.100 0.099 0.000 0.821 225 G HN 0.364 nan 8.290 nan 0.000 0.610 226 L N 1.735 122.971 121.223 0.022 0.000 2.343 226 L HA 0.599 4.939 4.340 -0.000 0.000 0.278 226 L C -0.984 175.845 176.870 -0.068 0.000 0.996 226 L CA -0.361 54.441 54.840 -0.062 0.000 0.831 226 L CB 2.239 44.218 42.059 -0.134 0.000 1.232 226 L HN 0.093 nan 8.230 nan 0.000 0.413 227 S N 1.122 116.774 115.700 -0.081 0.000 2.538 227 S HA 0.378 4.847 4.470 -0.000 0.000 0.288 227 S C 0.107 174.662 174.600 -0.075 0.000 1.108 227 S CA -0.664 57.498 58.200 -0.063 0.000 0.971 227 S CB 2.268 65.440 63.200 -0.046 0.000 1.041 227 S HN 0.670 nan 8.310 nan 0.000 0.483 228 V N 0.274 120.151 119.914 -0.060 0.000 5.578 228 V HA -0.172 3.948 4.120 -0.000 0.000 0.275 228 V C -0.313 175.740 176.094 -0.069 0.000 0.642 228 V CA 0.121 62.389 62.300 -0.055 0.000 0.613 228 V CB -2.352 29.448 31.823 -0.038 0.000 0.301 228 V HN 0.611 nan 8.190 nan 0.000 0.782 229 L N 1.565 122.732 121.223 -0.094 0.000 2.499 229 L HA 0.373 4.713 4.340 -0.000 0.000 0.273 229 L C 1.073 177.898 176.870 -0.075 0.000 1.195 229 L CA 0.847 55.614 54.840 -0.121 0.000 0.882 229 L CB 1.069 43.008 42.059 -0.199 0.000 1.133 229 L HN 0.626 nan 8.230 nan 0.000 0.483 241 H N 0.949 120.002 119.070 -0.028 0.000 2.387 241 H HA 0.040 4.596 4.556 -0.000 0.000 0.299 241 H C 2.608 177.854 175.328 -0.136 0.000 1.090 241 H CA 1.038 57.051 56.048 -0.058 0.000 1.332 241 H CB 0.111 29.850 29.762 -0.038 0.000 1.386 241 H HN 0.240 nan 8.280 nan 0.000 0.516 242 R N 1.251 121.823 120.500 0.120 0.000 2.096 242 R HA -0.139 4.201 4.340 -0.000 0.000 0.240 242 R C 2.829 179.098 176.300 -0.051 0.000 1.139 242 R CA 1.816 57.903 56.100 -0.022 0.000 0.952 242 R CB -0.298 30.010 30.300 0.013 0.000 0.854 242 R HN 0.419 nan 8.270 nan 0.000 0.436 243 S N 0.577 116.269 115.700 -0.013 0.000 2.537 243 S HA -0.053 4.417 4.470 -0.000 0.000 0.240 243 S C 1.428 176.005 174.600 -0.038 0.000 0.981 243 S CA 0.842 59.031 58.200 -0.018 0.000 0.948 243 S CB 0.027 63.225 63.200 -0.002 0.000 0.759 243 S HN 0.109 nan 8.310 nan 0.000 0.531 244 K N 1.090 121.443 120.400 -0.079 0.000 2.365 244 K HA 0.268 4.588 4.320 -0.000 0.000 0.197 244 K C 0.219 176.736 176.600 -0.138 0.000 1.042 244 K CA 0.091 56.330 56.287 -0.079 0.000 0.987 244 K CB -0.345 32.125 32.500 -0.050 0.000 0.779 244 K HN 0.351 nan 8.250 nan 0.000 0.484 245 V N 4.031 123.804 119.914 -0.234 0.000 2.439 245 V HA 0.021 4.140 4.120 -0.000 0.000 0.271 245 V C -1.508 174.540 176.094 -0.077 0.000 1.040 245 V CA -0.917 61.269 62.300 -0.190 0.000 1.002 245 V CB 0.886 32.588 31.823 -0.202 0.000 1.000 245 V HN 0.018 nan 8.190 nan 0.000 0.477 246 P HA -0.139 nan 4.420 nan 0.000 0.215 246 P C 0.439 177.671 177.300 -0.114 0.000 1.157 246 P CA 0.794 63.867 63.100 -0.046 0.000 0.874 246 P CB 0.165 31.851 31.700 -0.024 0.000 0.790 247 L N -0.370 120.738 121.223 -0.193 0.000 2.283 247 L HA 0.150 4.489 4.340 -0.000 0.000 0.287 247 L C -0.033 176.591 176.870 -0.410 0.000 1.073 247 L CA -0.168 54.403 54.840 -0.448 0.000 0.822 247 L CB -1.132 40.561 42.059 -0.611 0.000 1.186 247 L HN 0.151 nan 8.230 nan 0.000 0.436 248 Y N 2.086 122.375 120.300 -0.019 0.000 4.784 248 Y HA -0.378 4.172 4.550 -0.000 0.000 0.278 248 Y C 1.170 177.052 175.900 -0.030 0.000 0.980 248 Y CA 0.695 58.781 58.100 -0.023 0.000 1.845 248 Y CB -2.218 36.227 38.460 -0.025 0.000 1.177 248 Y HN 0.710 nan 8.280 nan 0.000 0.460 249 Q N -0.543 119.290 119.800 0.055 0.000 2.468 249 Q HA -0.214 4.126 4.340 -0.000 0.000 0.289 249 Q C 0.211 176.220 176.000 0.015 0.000 1.299 249 Q CA 1.694 57.504 55.803 0.012 0.000 0.838 249 Q CB -1.219 27.529 28.738 0.016 0.000 1.195 249 Q HN 0.854 nan 8.270 nan 0.000 0.456 250 R N -1.306 119.208 120.500 0.023 0.000 2.716 250 R HA 0.619 4.959 4.340 -0.000 0.000 0.271 250 R C -1.384 174.904 176.300 -0.020 0.000 1.028 250 R CA -0.894 55.208 56.100 0.003 0.000 0.883 250 R CB 1.041 31.358 30.300 0.027 0.000 1.250 250 R HN 0.004 nan 8.270 nan 0.000 0.465 251 D N 1.088 121.457 120.400 -0.052 0.000 2.360 251 D HA 0.088 4.728 4.640 -0.000 0.000 0.242 251 D C -0.117 176.171 176.300 -0.021 0.000 1.184 251 D CA -0.330 53.631 54.000 -0.064 0.000 0.930 251 D CB 1.146 41.886 40.800 -0.099 0.000 1.161 251 D HN 0.612 nan 8.370 nan 0.000 0.447 252 S N -0.192 115.500 115.700 -0.014 0.000 2.645 252 S HA 0.383 4.853 4.470 -0.000 0.000 0.266 252 S C 0.319 174.909 174.600 -0.016 0.000 1.258 252 S CA -0.647 57.556 58.200 0.005 0.000 0.990 252 S CB 0.783 63.993 63.200 0.017 0.000 0.967 252 S HN 0.686 nan 8.310 nan 0.000 0.556 253 S N 0.764 116.455 115.700 -0.015 0.000 2.652 253 S HA 0.628 5.098 4.470 -0.000 0.000 0.270 253 S C 1.317 175.909 174.600 -0.014 0.000 1.243 253 S CA -0.439 57.748 58.200 -0.021 0.000 0.999 253 S CB 0.721 63.905 63.200 -0.027 0.000 0.973 253 S HN 1.325 nan 8.310 nan 0.000 0.544 254 A N 1.532 124.343 122.820 -0.014 0.000 1.933 254 A HA 0.156 4.476 4.320 -0.000 0.000 0.218 254 A C 2.370 179.953 177.584 -0.001 0.000 1.175 254 A CA 1.762 53.794 52.037 -0.008 0.000 0.628 254 A CB -1.677 17.319 19.000 -0.007 0.000 0.814 254 A HN 1.365 nan 8.150 nan 0.000 0.444 255 A N -0.185 122.634 122.820 -0.002 0.000 1.933 255 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 255 A C 1.846 179.435 177.584 0.008 0.000 1.175 255 A CA 1.619 53.658 52.037 0.004 0.000 0.628 255 A CB -0.544 18.456 19.000 -0.000 0.000 0.814 255 A HN 0.631 nan 8.150 nan 0.000 0.444 256 E N -0.622 119.581 120.200 0.005 0.000 2.267 256 E HA -0.110 4.239 4.350 -0.000 0.000 0.197 256 E C 1.738 178.350 176.600 0.020 0.000 0.998 256 E CA 1.173 57.582 56.400 0.015 0.000 0.830 256 E CB -0.100 29.613 29.700 0.021 0.000 0.751 256 E HN 0.480 nan 8.360 nan 0.000 0.491 257 V N 0.212 120.135 119.914 0.015 0.000 2.521 257 V HA -0.163 3.956 4.120 -0.000 0.000 0.239 257 V C 2.360 178.466 176.094 0.020 0.000 1.053 257 V CA 1.424 63.733 62.300 0.016 0.000 1.073 257 V CB -0.078 31.749 31.823 0.007 0.000 0.746 257 V HN 0.324 nan 8.190 nan 0.000 0.476 258 S N 0.263 115.972 115.700 0.016 0.000 2.400 258 S HA -0.277 4.193 4.470 -0.000 0.000 0.232 258 S C 1.588 176.207 174.600 0.031 0.000 1.025 258 S CA 1.824 60.035 58.200 0.018 0.000 0.993 258 S CB -0.618 62.590 63.200 0.013 0.000 0.808 258 S HN 0.563 nan 8.310 nan 0.000 0.478 259 D N 1.385 121.806 120.400 0.037 0.000 2.182 259 D HA -0.036 4.604 4.640 -0.000 0.000 0.201 259 D C 2.054 178.407 176.300 0.089 0.000 0.986 259 D CA 1.010 55.043 54.000 0.055 0.000 0.847 259 D CB -0.425 40.398 40.800 0.038 0.000 0.942 259 D HN 0.396 nan 8.370 nan 0.000 0.467 260 V N 0.488 120.448 119.914 0.076 0.000 2.358 260 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 260 V C 2.672 178.847 176.094 0.135 0.000 1.047 260 V CA 0.878 63.245 62.300 0.112 0.000 1.035 260 V CB -0.446 31.419 31.823 0.071 0.000 0.658 260 V HN 0.051 nan 8.190 nan 0.000 0.452 261 V N -0.120 119.836 119.914 0.070 0.000 2.287 261 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 261 V C 2.296 178.403 176.094 0.021 0.000 1.053 261 V CA 2.095 64.414 62.300 0.032 0.000 1.027 261 V CB -0.579 31.244 31.823 0.001 0.000 0.646 261 V HN 0.401 nan 8.190 nan 0.000 0.447 262 I N -0.727 119.867 120.570 0.039 0.000 2.226 262 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 262 I C 2.152 178.310 176.117 0.068 0.000 1.100 262 I CA 1.537 62.855 61.300 0.030 0.000 1.374 262 I CB -0.669 37.362 38.000 0.051 0.000 1.057 262 I HN 0.340 nan 8.210 nan 0.000 0.413 263 F N 0.900 120.855 119.950 0.009 0.000 2.095 263 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 263 F C 2.175 177.987 175.800 0.021 0.000 1.104 263 F CA 1.695 59.706 58.000 0.019 0.000 1.232 263 F CB -0.473 38.537 39.000 0.018 0.000 0.987 263 F HN -0.054 nan 8.300 nan 0.000 0.475 264 L N -0.723 120.433 121.223 -0.111 0.000 2.191 264 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 264 L C 2.353 179.106 176.870 -0.194 0.000 1.103 264 L CA 0.946 55.670 54.840 -0.193 0.000 0.769 264 L CB -0.888 41.161 42.059 -0.016 0.000 0.908 264 L HN 0.299 nan 8.230 nan 0.000 0.438 265 C N -0.822 118.397 119.300 -0.135 0.000 2.514 265 C HA 0.020 4.480 4.460 -0.000 0.000 0.271 265 C C 1.913 176.866 174.990 -0.061 0.000 1.399 265 C CA -0.136 58.833 59.018 -0.082 0.000 1.765 265 C CB -0.885 26.801 27.740 -0.089 0.000 1.893 265 C HN 0.574 nan 8.230 nan 0.000 0.531 266 S N 1.429 117.043 115.700 -0.144 0.000 2.584 266 S HA 0.119 4.589 4.470 -0.000 0.000 0.270 266 S C 1.145 175.657 174.600 -0.147 0.000 1.346 266 S CA 0.384 58.514 58.200 -0.116 0.000 1.018 266 S CB 0.799 63.923 63.200 -0.127 0.000 0.899 266 S HN 0.585 nan 8.310 nan 0.000 0.542 267 S N 1.398 117.052 115.700 -0.076 0.000 2.507 267 S HA -0.043 4.427 4.470 -0.000 0.000 0.235 267 S C 1.337 175.901 174.600 -0.061 0.000 0.988 267 S CA 0.520 58.686 58.200 -0.057 0.000 0.944 267 S CB -0.476 62.705 63.200 -0.031 0.000 0.762 267 S HN 0.789 nan 8.310 nan 0.000 0.526 268 K N 1.207 121.554 120.400 -0.090 0.000 2.288 268 K HA 0.201 4.521 4.320 -0.000 0.000 0.201 268 K C 1.536 178.080 176.600 -0.094 0.000 1.048 268 K CA 0.861 57.126 56.287 -0.037 0.000 0.956 268 K CB -0.177 32.371 32.500 0.080 0.000 0.746 268 K HN 0.495 nan 8.250 nan 0.000 0.461 269 A N 1.636 124.273 122.820 -0.305 0.000 2.462 269 A HA 0.012 4.331 4.320 -0.000 0.000 0.261 269 A C 1.466 178.996 177.584 -0.090 0.000 1.323 269 A CA -0.160 51.706 52.037 -0.285 0.000 0.913 269 A CB -0.276 18.336 19.000 -0.647 0.000 1.028 269 A HN 0.218 nan 8.150 nan 0.000 0.511 270 K N -1.209 119.178 120.400 -0.021 0.000 2.442 270 K HA -0.133 4.187 4.320 -0.000 0.000 0.198 270 K C 0.847 177.510 176.600 0.104 0.000 1.042 270 K CA 1.196 57.503 56.287 0.033 0.000 0.958 270 K CB -0.260 32.264 32.500 0.040 0.000 0.766 270 K HN 0.449 nan 8.250 nan 0.000 0.474 271 Y N 1.375 121.672 120.300 -0.005 0.000 2.457 271 Y HA 0.329 4.879 4.550 -0.000 0.000 0.263 271 Y C 0.155 176.063 175.900 0.014 0.000 1.164 271 Y CA -0.690 57.417 58.100 0.011 0.000 1.274 271 Y CB 0.455 38.926 38.460 0.019 0.000 1.097 271 Y HN -0.094 nan 8.280 nan 0.000 0.523 272 I N 0.762 121.354 120.570 0.037 0.000 2.342 272 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 272 I C 0.093 176.182 176.117 -0.047 0.000 1.010 272 I CA -0.043 61.258 61.300 0.002 0.000 1.308 272 I CB 1.265 39.290 38.000 0.042 0.000 1.400 272 I HN -0.098 nan 8.210 nan 0.000 0.488 273 T N 3.445 117.959 114.554 -0.067 0.000 3.012 273 T HA 0.503 4.853 4.350 -0.000 0.000 0.330 273 T C 0.280 174.950 174.700 -0.049 0.000 1.321 273 T CA 0.281 62.344 62.100 -0.061 0.000 1.067 273 T CB 1.412 70.232 68.868 -0.079 0.000 1.235 273 T HN 0.971 nan 8.240 nan 0.000 0.479 274 G N 2.367 111.146 108.800 -0.036 0.000 2.153 274 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.252 274 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.252 274 G C 0.209 175.098 174.900 -0.019 0.000 0.994 274 G CA 0.991 46.074 45.100 -0.028 0.000 0.698 274 G HN 1.498 nan 8.290 nan 0.000 0.521 275 T N -2.503 112.044 114.554 -0.012 0.000 2.885 275 T HA 0.605 4.955 4.350 -0.000 0.000 0.285 275 T C -0.021 174.680 174.700 0.001 0.000 1.019 275 T CA -0.345 61.755 62.100 -0.001 0.000 1.010 275 T CB 2.335 71.210 68.868 0.012 0.000 1.022 275 T HN 0.603 nan 8.240 nan 0.000 0.466 276 C N 3.527 122.828 119.300 0.001 0.000 2.281 276 C HA 0.647 5.107 4.460 -0.000 0.000 0.325 276 C C 0.141 175.136 174.990 0.010 0.000 1.282 276 C CA -0.730 58.288 59.018 0.000 0.000 1.640 276 C CB 0.061 27.796 27.740 -0.009 0.000 2.288 276 C HN 0.811 nan 8.230 nan 0.000 0.507 277 V N 5.087 125.012 119.914 0.017 0.000 2.350 277 V HA 0.249 4.369 4.120 -0.000 0.000 0.276 277 V C 0.217 176.322 176.094 0.018 0.000 1.028 277 V CA -0.439 61.876 62.300 0.025 0.000 0.860 277 V CB 0.816 32.666 31.823 0.046 0.000 0.990 277 V HN 0.782 nan 8.190 nan 0.000 0.453 278 K N 3.444 123.853 120.400 0.014 0.000 2.298 278 K HA 0.483 4.803 4.320 -0.000 0.000 0.280 278 K C -0.607 176.003 176.600 0.017 0.000 1.032 278 K CA -0.258 56.037 56.287 0.013 0.000 0.958 278 K CB 1.349 33.854 32.500 0.009 0.000 0.978 278 K HN 0.476 nan 8.250 nan 0.000 0.472 279 V N 4.126 124.052 119.914 0.020 0.000 2.313 279 V HA 0.065 4.184 4.120 -0.000 0.000 0.262 279 V C -0.438 175.674 176.094 0.029 0.000 1.011 279 V CA -0.489 61.825 62.300 0.023 0.000 0.858 279 V CB 0.430 32.267 31.823 0.023 0.000 1.104 279 V HN 0.927 nan 8.190 nan 0.000 0.456 280 D N 1.355 121.776 120.400 0.034 0.000 2.539 280 D HA 0.146 4.786 4.640 -0.000 0.000 0.232 280 D C 1.335 177.667 176.300 0.054 0.000 1.256 280 D CA 0.389 54.425 54.000 0.059 0.000 0.810 280 D CB 0.667 41.517 40.800 0.083 0.000 1.090 280 D HN 0.605 nan 8.370 nan 0.000 0.519 281 G N 0.689 109.497 108.800 0.012 0.000 2.258 281 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.274 281 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.274 281 G C 1.258 176.137 174.900 -0.035 0.000 1.021 281 G CA 0.778 45.850 45.100 -0.045 0.000 0.798 281 G HN 1.445 nan 8.290 nan 0.000 0.507 282 G N -1.993 106.813 108.800 0.010 0.000 2.143 282 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.249 282 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.249 282 G C 0.920 175.883 174.900 0.104 0.000 0.981 282 G CA 1.108 46.224 45.100 0.027 0.000 0.665 282 G HN 1.333 nan 8.290 nan 0.000 0.528 283 Y N 2.549 122.830 120.300 -0.031 0.000 2.207 283 Y HA -0.153 4.397 4.550 -0.000 0.000 0.287 283 Y C 2.824 178.716 175.900 -0.014 0.000 1.156 283 Y CA 2.160 60.248 58.100 -0.020 0.000 1.182 283 Y CB -0.595 37.856 38.460 -0.016 0.000 0.979 283 Y HN 0.635 nan 8.280 nan 0.000 0.521 284 S N -0.738 114.943 115.700 -0.032 0.000 2.547 284 S HA -0.088 4.382 4.470 -0.000 0.000 0.235 284 S C 1.730 176.287 174.600 -0.072 0.000 0.980 284 S CA 0.974 59.104 58.200 -0.116 0.000 0.941 284 S CB -0.837 62.321 63.200 -0.069 0.000 0.763 284 S HN 0.483 nan 8.310 nan 0.000 0.532 285 L N 1.994 123.203 121.223 -0.023 0.000 2.558 285 L HA 0.135 4.475 4.340 -0.000 0.000 0.225 285 L C 1.424 178.289 176.870 -0.009 0.000 1.128 285 L CA 0.349 55.182 54.840 -0.013 0.000 0.868 285 L CB -0.873 41.187 42.059 0.001 0.000 1.006 285 L HN 0.436 nan 8.230 nan 0.000 0.454 286 T N -0.451 114.098 114.554 -0.008 0.000 2.849 286 T HA 0.499 4.849 4.350 -0.000 0.000 0.284 286 T C 0.070 174.754 174.700 -0.026 0.000 1.004 286 T CA -0.748 61.358 62.100 0.010 0.000 1.021 286 T CB 1.491 70.413 68.868 0.090 0.000 1.013 286 T HN 0.313 nan 8.240 nan 0.000 0.527 287 R N 0.312 120.810 120.500 -0.003 0.000 2.867 287 R HA 0.801 5.141 4.340 -0.000 0.000 0.268 287 R C -0.242 176.063 176.300 0.008 0.000 1.014 287 R CA -1.289 54.805 56.100 -0.009 0.000 0.946 287 R CB 1.246 31.542 30.300 -0.006 0.000 1.208 287 R HN 0.769 nan 8.270 nan 0.000 0.477 288 A N 0.000 122.824 122.820 0.006 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 288 A CA 0.000 52.047 52.037 0.018 0.000 0.836 288 A CB 0.000 19.009 19.000 0.015 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486