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 2bfm_1_C DATA FIRST_RESID 6 DATA SEQUENCE VPVALVTGAA KRLGRSIAEG LHAEGYAVCL HYHRSAAEAN ALSATLNARR DATA SEQUENCE PNSAITVQAD LSNVATAXXX XXXXXAPVTL FTRCAELVAA CYTHWGRCDV DATA SEQUENCE LVNNASSFYP TPLLRXXXXX XXXXXXXREA 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 0.000 175.918 176.094 -0.294 0.000 1.182 6 V CA 0.000 62.156 62.300 -0.239 0.000 1.235 6 V CB 0.000 31.694 31.823 -0.215 0.000 1.184 7 P HA 0.504 nan 4.420 nan 0.000 0.277 7 P C -0.899 176.248 177.300 -0.254 0.000 1.240 7 P CA -0.166 62.717 63.100 -0.362 0.000 0.798 7 P CB 1.750 33.093 31.700 -0.595 0.000 0.979 8 V N 1.242 121.108 119.914 -0.080 0.000 2.628 8 V HA 0.688 4.807 4.120 -0.000 0.000 0.306 8 V C 0.134 176.319 176.094 0.152 0.000 1.045 8 V CA -0.700 61.563 62.300 -0.061 0.000 0.905 8 V CB 1.513 33.273 31.823 -0.106 0.000 0.997 8 V HN 0.836 nan 8.190 nan 0.000 0.436 9 A N 4.385 127.264 122.820 0.098 0.000 2.356 9 A HA 0.840 5.160 4.320 -0.000 0.000 0.310 9 A C -1.277 176.361 177.584 0.089 0.000 1.075 9 A CA -0.525 51.547 52.037 0.057 0.000 0.746 9 A CB 1.403 20.314 19.000 -0.149 0.000 1.221 9 A HN 0.864 nan 8.150 nan 0.000 0.443 10 L N 3.601 124.898 121.223 0.125 0.000 2.280 10 L HA 0.703 5.043 4.340 -0.000 0.000 0.287 10 L C -1.140 175.783 176.870 0.089 0.000 1.023 10 L CA -0.171 54.754 54.840 0.143 0.000 0.819 10 L CB 1.466 43.635 42.059 0.184 0.000 1.212 10 L HN 0.370 nan 8.230 nan 0.000 0.420 11 V N 4.018 123.991 119.914 0.099 0.000 2.350 11 V HA 0.430 4.550 4.120 -0.000 0.000 0.285 11 V C 0.377 176.548 176.094 0.129 0.000 1.014 11 V CA -0.386 61.961 62.300 0.078 0.000 0.831 11 V CB 1.379 33.240 31.823 0.064 0.000 1.000 11 V HN 0.883 nan 8.190 nan 0.000 0.433 12 T N 0.855 115.459 114.554 0.082 0.000 2.913 12 T HA 0.502 4.852 4.350 -0.000 0.000 0.297 12 T C 1.058 175.900 174.700 0.237 0.000 1.029 12 T CA 0.366 62.528 62.100 0.104 0.000 1.104 12 T CB 1.275 70.057 68.868 -0.143 0.000 0.964 12 T HN 1.895 nan 8.240 nan 0.000 0.532 13 G N 1.304 110.403 108.800 0.498 0.000 2.338 13 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.296 13 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.296 13 G C 0.728 175.743 174.900 0.191 0.000 1.040 13 G CA 0.007 45.290 45.100 0.305 0.000 1.004 13 G HN 1.513 nan 8.290 nan 0.000 0.509 14 A N -0.724 122.212 122.820 0.193 0.000 2.218 14 A HA 0.643 4.963 4.320 -0.000 0.000 0.209 14 A C 2.548 180.186 177.584 0.090 0.000 1.168 14 A CA 1.426 53.539 52.037 0.127 0.000 0.804 14 A CB -0.235 18.845 19.000 0.134 0.000 0.834 14 A HN 1.824 nan 8.150 nan 0.000 0.482 15 A N 0.616 123.492 122.820 0.094 0.000 1.908 15 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 15 A C 1.305 178.904 177.584 0.024 0.000 1.181 15 A CA 1.675 53.738 52.037 0.043 0.000 0.627 15 A CB -0.189 18.832 19.000 0.036 0.000 0.818 15 A HN 0.652 nan 8.150 nan 0.000 0.445 16 K N -3.750 116.674 120.400 0.039 0.000 2.466 16 K HA 0.626 4.945 4.320 -0.000 0.000 0.277 16 K C 0.039 176.657 176.600 0.029 0.000 1.039 16 K CA -0.770 55.533 56.287 0.026 0.000 0.904 16 K CB 1.363 33.876 32.500 0.022 0.000 1.506 16 K HN 0.130 nan 8.250 nan 0.000 0.441 17 R N -0.720 119.792 120.500 0.019 0.000 3.772 17 R HA -0.292 4.048 4.340 -0.000 0.000 0.480 17 R C 1.695 178.002 176.300 0.012 0.000 0.241 17 R CA 1.724 57.833 56.100 0.014 0.000 1.508 17 R CB -1.951 28.359 30.300 0.017 0.000 0.956 17 R HN 0.605 nan 8.270 nan 0.000 0.583 18 L N 0.123 121.352 121.223 0.010 0.000 2.017 18 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 18 L C 2.629 179.509 176.870 0.017 0.000 1.073 18 L CA 1.892 56.737 54.840 0.008 0.000 0.745 18 L CB -0.986 41.073 42.059 -0.001 0.000 0.894 18 L HN 0.865 nan 8.230 nan 0.000 0.432 19 G N -0.024 108.794 108.800 0.031 0.000 2.469 19 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.220 19 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.220 19 G C 1.792 176.715 174.900 0.039 0.000 1.136 19 G CA 0.919 46.045 45.100 0.044 0.000 0.759 19 G HN 0.304 nan 8.290 nan 0.000 0.562 20 R N 0.093 120.612 120.500 0.031 0.000 2.057 20 R HA -0.016 4.324 4.340 -0.000 0.000 0.229 20 R C 2.673 178.981 176.300 0.014 0.000 1.136 20 R CA 1.674 57.786 56.100 0.021 0.000 0.952 20 R CB -0.662 29.646 30.300 0.013 0.000 0.848 20 R HN 0.309 nan 8.270 nan 0.000 0.430 21 S N 0.354 116.061 115.700 0.011 0.000 2.383 21 S HA -0.106 4.364 4.470 -0.000 0.000 0.229 21 S C 1.930 176.536 174.600 0.011 0.000 1.030 21 S CA 1.284 59.489 58.200 0.009 0.000 1.002 21 S CB -0.188 63.016 63.200 0.006 0.000 0.829 21 S HN 0.361 nan 8.310 nan 0.000 0.467 22 I N 1.176 121.751 120.570 0.009 0.000 2.202 22 I HA -0.144 4.025 4.170 -0.000 0.000 0.242 22 I C 2.709 178.824 176.117 -0.004 0.000 1.091 22 I CA 1.104 62.403 61.300 -0.002 0.000 1.368 22 I CB -0.473 37.523 38.000 -0.006 0.000 1.058 22 I HN 0.339 nan 8.210 nan 0.000 0.410 23 A N 0.359 123.187 122.820 0.012 0.000 1.902 23 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 23 A C 2.197 179.810 177.584 0.048 0.000 1.181 23 A CA 1.782 53.835 52.037 0.027 0.000 0.623 23 A CB -0.609 18.414 19.000 0.038 0.000 0.818 23 A HN 0.444 nan 8.150 nan 0.000 0.443 24 E N -0.756 119.463 120.200 0.032 0.000 2.110 24 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 24 E C 2.152 178.801 176.600 0.082 0.000 0.988 24 E CA 0.738 57.163 56.400 0.042 0.000 0.804 24 E CB -0.353 29.355 29.700 0.014 0.000 0.745 24 E HN 0.615 nan 8.360 nan 0.000 0.458 25 G N 1.185 110.015 108.800 0.050 0.000 2.421 25 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 25 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 25 G C 1.569 176.502 174.900 0.054 0.000 1.171 25 G CA 0.455 45.583 45.100 0.047 0.000 0.775 25 G HN 0.084 nan 8.290 nan 0.000 0.543 26 L N -0.525 120.706 121.223 0.014 0.000 2.093 26 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 26 L C 2.661 179.618 176.870 0.145 0.000 1.085 26 L CA 1.114 55.934 54.840 -0.034 0.000 0.755 26 L CB -0.499 41.402 42.059 -0.263 0.000 0.904 26 L HN 0.307 nan 8.230 nan 0.000 0.435 27 H N 0.467 119.567 119.070 0.051 0.000 2.353 27 H HA -0.147 4.409 4.556 -0.000 0.000 0.300 27 H C 2.057 177.420 175.328 0.060 0.000 1.090 27 H CA 1.560 57.644 56.048 0.061 0.000 1.327 27 H CB 0.370 30.153 29.762 0.034 0.000 1.383 27 H HN 0.333 nan 8.280 nan 0.000 0.508 28 A N 0.749 123.661 122.820 0.153 0.000 2.121 28 A HA -0.088 4.231 4.320 -0.000 0.000 0.218 28 A C 1.959 179.568 177.584 0.041 0.000 1.154 28 A CA 1.116 53.207 52.037 0.090 0.000 0.679 28 A CB -0.055 19.002 19.000 0.094 0.000 0.795 28 A HN 0.341 nan 8.150 nan 0.000 0.458 29 E N -1.422 118.823 120.200 0.075 0.000 2.479 29 E HA 0.217 4.567 4.350 -0.000 0.000 0.193 29 E C 1.196 177.789 176.600 -0.012 0.000 1.049 29 E CA 0.664 57.111 56.400 0.079 0.000 0.870 29 E CB 0.127 29.943 29.700 0.193 0.000 0.944 29 E HN 0.747 nan 8.360 nan 0.000 0.492 30 G N 0.552 109.304 108.800 -0.080 0.000 2.184 30 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.206 30 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.206 30 G C -0.118 174.619 174.900 -0.270 0.000 0.995 30 G CA -0.371 44.605 45.100 -0.207 0.000 0.651 30 G HN 0.205 nan 8.290 nan 0.000 0.511 31 Y N 1.393 121.557 120.300 -0.226 0.000 2.346 31 Y HA 0.514 5.064 4.550 -0.000 0.000 0.330 31 Y C 1.028 176.748 175.900 -0.301 0.000 1.178 31 Y CA 0.495 58.457 58.100 -0.230 0.000 1.331 31 Y CB 1.122 39.497 38.460 -0.143 0.000 1.253 31 Y HN 0.436 nan 8.280 nan 0.000 0.529 32 A N 3.100 125.747 122.820 -0.288 0.000 2.331 32 A HA 0.626 4.946 4.320 -0.000 0.000 0.283 32 A C -0.992 176.348 177.584 -0.408 0.000 1.142 32 A CA -0.539 51.160 52.037 -0.564 0.000 0.812 32 A CB 0.261 18.411 19.000 -1.417 0.000 1.074 32 A HN 0.522 nan 8.150 nan 0.000 0.497 33 V N 2.008 121.837 119.914 -0.141 0.000 2.487 33 V HA 0.283 4.403 4.120 -0.000 0.000 0.298 33 V C -0.174 176.069 176.094 0.248 0.000 1.028 33 V CA -0.710 61.627 62.300 0.062 0.000 0.860 33 V CB 1.352 33.249 31.823 0.124 0.000 0.991 33 V HN 1.011 nan 8.190 nan 0.000 0.427 34 C N 7.633 127.102 119.300 0.281 0.000 2.227 34 C HA 0.551 5.011 4.460 -0.000 0.000 0.333 34 C C 0.201 175.327 174.990 0.226 0.000 1.145 34 C CA -0.673 58.537 59.018 0.320 0.000 1.643 34 C CB -1.613 26.329 27.740 0.336 0.000 2.185 34 C HN 0.790 nan 8.230 nan 0.000 0.497 35 L N 7.852 129.200 121.223 0.207 0.000 2.283 35 L HA 0.334 4.673 4.340 -0.000 0.000 0.287 35 L C 0.953 177.974 176.870 0.252 0.000 1.073 35 L CA 0.093 55.050 54.840 0.195 0.000 0.822 35 L CB -0.060 42.087 42.059 0.146 0.000 1.186 35 L HN 0.707 nan 8.230 nan 0.000 0.436 36 H N 4.765 123.933 119.070 0.163 0.000 2.505 36 H HA 0.402 4.958 4.556 -0.000 0.000 0.351 36 H C -1.345 174.127 175.328 0.239 0.000 1.151 36 H CA -0.336 55.801 56.048 0.148 0.000 1.339 36 H CB 1.566 31.378 29.762 0.085 0.000 1.483 36 H HN 0.583 nan 8.280 nan 0.000 0.558 37 Y N 1.423 121.229 120.300 -0.823 0.000 2.656 37 Y HA 0.244 4.794 4.550 -0.000 0.000 0.334 37 Y C -0.108 175.514 175.900 -0.464 0.000 1.179 37 Y CA -0.886 56.920 58.100 -0.491 0.000 1.050 37 Y CB 0.980 39.340 38.460 -0.167 0.000 1.308 37 Y HN 0.722 nan 8.280 nan 0.000 0.456 38 H N 0.824 119.806 119.070 -0.146 0.000 2.311 38 H HA 0.419 4.975 4.556 -0.000 0.000 0.289 38 H C 0.903 176.294 175.328 0.106 0.000 1.022 38 H CA 0.211 56.211 56.048 -0.080 0.000 1.416 38 H CB 0.732 30.524 29.762 0.049 0.000 1.480 38 H HN 0.769 nan 8.280 nan 0.000 0.609 39 R N 0.158 120.672 120.500 0.022 0.000 2.195 39 R HA 0.189 4.529 4.340 -0.000 0.000 0.197 39 R C 0.845 177.191 176.300 0.076 0.000 0.990 39 R CA 0.205 56.279 56.100 -0.044 0.000 1.048 39 R CB 0.459 30.690 30.300 -0.115 0.000 0.997 39 R HN -0.002 nan 8.270 nan 0.000 0.502 40 S N 1.896 117.661 115.700 0.108 0.000 3.870 40 S HA 0.137 4.607 4.470 -0.000 0.000 0.198 40 S C 1.081 175.539 174.600 -0.236 0.000 1.336 40 S CA -0.155 58.038 58.200 -0.011 0.000 1.049 40 S CB 0.445 63.653 63.200 0.014 0.000 1.412 40 S HN 0.333 nan 8.310 nan 0.000 0.448 41 A N 2.281 124.921 122.820 -0.300 0.000 1.877 41 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 41 A C 2.361 179.694 177.584 -0.419 0.000 1.186 41 A CA 1.591 53.243 52.037 -0.642 0.000 0.620 41 A CB -0.998 17.859 19.000 -0.239 0.000 0.822 41 A HN 0.689 nan 8.150 nan 0.000 0.443 42 A N -0.161 122.528 122.820 -0.218 0.000 1.883 42 A HA -0.179 4.140 4.320 -0.000 0.000 0.217 42 A C 1.896 179.393 177.584 -0.145 0.000 1.186 42 A CA 2.053 54.002 52.037 -0.147 0.000 0.624 42 A CB -0.601 18.345 19.000 -0.089 0.000 0.822 42 A HN 0.536 nan 8.150 nan 0.000 0.444 43 E N 0.042 120.159 120.200 -0.137 0.000 2.077 43 E HA -0.011 4.339 4.350 -0.000 0.000 0.193 43 E C 2.255 178.781 176.600 -0.124 0.000 0.989 43 E CA 1.315 57.654 56.400 -0.102 0.000 0.800 43 E CB -0.458 29.202 29.700 -0.066 0.000 0.746 43 E HN 0.583 nan 8.360 nan 0.000 0.452 44 A N 1.440 124.136 122.820 -0.207 0.000 1.877 44 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 44 A C 1.862 179.348 177.584 -0.163 0.000 1.186 44 A CA 1.737 53.652 52.037 -0.203 0.000 0.620 44 A CB -0.575 18.185 19.000 -0.399 0.000 0.822 44 A HN 0.155 nan 8.150 nan 0.000 0.443 45 N N 0.414 118.990 118.700 -0.207 0.000 2.223 45 N HA -0.091 4.649 4.740 -0.000 0.000 0.185 45 N C 1.827 177.290 175.510 -0.079 0.000 1.016 45 N CA 1.459 54.434 53.050 -0.125 0.000 0.863 45 N CB -0.537 37.873 38.487 -0.128 0.000 0.983 45 N HN 0.491 nan 8.380 nan 0.000 0.429 46 A N 0.898 123.670 122.820 -0.081 0.000 1.930 46 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 46 A C 2.209 179.763 177.584 -0.050 0.000 1.175 46 A CA 0.787 52.790 52.037 -0.056 0.000 0.627 46 A CB -0.511 18.457 19.000 -0.054 0.000 0.815 46 A HN 0.221 nan 8.150 nan 0.000 0.443 47 L N -0.501 120.689 121.223 -0.054 0.000 2.072 47 L HA -0.032 4.308 4.340 -0.000 0.000 0.205 47 L C 2.518 179.357 176.870 -0.051 0.000 1.079 47 L CA 2.455 57.265 54.840 -0.050 0.000 0.752 47 L CB -0.801 41.234 42.059 -0.039 0.000 0.906 47 L HN 0.303 nan 8.230 nan 0.000 0.436 48 S N -0.709 114.971 115.700 -0.034 0.000 2.370 48 S HA -0.186 4.284 4.470 -0.000 0.000 0.226 48 S C 2.168 176.760 174.600 -0.013 0.000 1.033 48 S CA 1.261 59.455 58.200 -0.010 0.000 1.011 48 S CB -0.470 62.733 63.200 0.005 0.000 0.852 48 S HN 0.672 nan 8.310 nan 0.000 0.457 49 A N 0.548 123.356 122.820 -0.020 0.000 1.883 49 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 49 A C 2.377 179.950 177.584 -0.018 0.000 1.186 49 A CA 2.395 54.425 52.037 -0.013 0.000 0.624 49 A CB -1.623 17.366 19.000 -0.017 0.000 0.822 49 A HN 0.590 nan 8.150 nan 0.000 0.444 50 T N 0.592 115.123 114.554 -0.038 0.000 2.708 50 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 50 T C 1.828 176.481 174.700 -0.078 0.000 1.037 50 T CA 1.593 63.664 62.100 -0.049 0.000 1.146 50 T CB -0.423 68.410 68.868 -0.059 0.000 0.865 50 T HN 0.379 nan 8.240 nan 0.000 0.435 51 L N 1.024 122.160 121.223 -0.145 0.000 2.056 51 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 51 L C 2.588 179.440 176.870 -0.030 0.000 1.078 51 L CA 0.940 55.601 54.840 -0.299 0.000 0.749 51 L CB -0.613 41.152 42.059 -0.490 0.000 0.901 51 L HN 0.204 nan 8.230 nan 0.000 0.433 52 N N 0.325 119.044 118.700 0.032 0.000 2.309 52 N HA -0.115 4.625 4.740 -0.000 0.000 0.182 52 N C 1.819 177.375 175.510 0.077 0.000 1.018 52 N CA 1.360 54.467 53.050 0.095 0.000 0.876 52 N CB -0.032 38.507 38.487 0.086 0.000 0.972 52 N HN 0.326 nan 8.380 nan 0.000 0.434 53 A N 1.368 124.215 122.820 0.044 0.000 1.929 53 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 53 A C 2.236 179.853 177.584 0.054 0.000 1.176 53 A CA 0.767 52.828 52.037 0.039 0.000 0.628 53 A CB -0.170 18.842 19.000 0.019 0.000 0.816 53 A HN 0.177 nan 8.150 nan 0.000 0.444 54 R N -1.513 119.028 120.500 0.068 0.000 2.115 54 R HA 0.077 4.417 4.340 -0.000 0.000 0.226 54 R C 0.674 177.049 176.300 0.125 0.000 1.100 54 R CA 0.899 57.058 56.100 0.098 0.000 0.980 54 R CB 0.047 30.424 30.300 0.128 0.000 0.875 54 R HN 0.342 nan 8.270 nan 0.000 0.445 55 R N 0.708 121.305 120.500 0.162 0.000 2.569 55 R HA 0.252 4.591 4.340 -0.000 0.000 0.293 55 R C -2.848 173.540 176.300 0.147 0.000 1.186 55 R CA -1.900 54.282 56.100 0.137 0.000 0.956 55 R CB 1.755 32.125 30.300 0.116 0.000 1.196 55 R HN -0.168 nan 8.270 nan 0.000 0.444 56 P HA -0.024 nan 4.420 nan 0.000 0.264 56 P C -0.552 176.850 177.300 0.170 0.000 1.183 56 P CA 0.481 63.654 63.100 0.121 0.000 0.763 56 P CB 0.462 32.214 31.700 0.087 0.000 0.807 57 N N 1.365 120.194 118.700 0.214 0.000 2.735 57 N HA -0.185 4.555 4.740 -0.000 0.000 0.248 57 N C 0.127 175.936 175.510 0.499 0.000 1.083 57 N CA 1.220 54.476 53.050 0.344 0.000 0.703 57 N CB -1.548 37.136 38.487 0.329 0.000 1.005 57 N HN 0.353 nan 8.380 nan 0.000 0.550 58 S N -2.207 113.725 115.700 0.386 0.000 2.554 58 S HA 0.692 5.162 4.470 -0.000 0.000 0.226 58 S C 0.305 175.141 174.600 0.392 0.000 0.980 58 S CA 0.264 58.660 58.200 0.328 0.000 0.939 58 S CB 0.768 64.134 63.200 0.277 0.000 0.832 58 S HN 0.805 nan 8.310 nan 0.000 0.486 59 A N 1.244 124.354 122.820 0.483 0.000 2.566 59 A HA 0.749 5.069 4.320 -0.000 0.000 0.297 59 A C -0.865 176.872 177.584 0.254 0.000 1.059 59 A CA -0.988 51.282 52.037 0.387 0.000 0.691 59 A CB 0.878 19.991 19.000 0.187 0.000 1.282 59 A HN 0.885 nan 8.150 nan 0.000 0.401 60 I N -1.180 119.512 120.570 0.204 0.000 3.174 60 I HA 0.961 5.131 4.170 -0.000 0.000 0.313 60 I C -0.288 175.871 176.117 0.071 0.000 1.155 60 I CA -0.755 60.531 61.300 -0.023 0.000 0.977 60 I CB 2.514 40.295 38.000 -0.365 0.000 1.248 60 I HN 0.721 nan 8.210 nan 0.000 0.453 61 T N 0.531 115.121 114.554 0.061 0.000 2.876 61 T HA 0.813 5.163 4.350 -0.000 0.000 0.289 61 T C -0.921 173.885 174.700 0.177 0.000 1.014 61 T CA -0.646 61.555 62.100 0.168 0.000 0.986 61 T CB 1.714 70.692 68.868 0.183 0.000 1.021 61 T HN 0.586 nan 8.240 nan 0.000 0.458 62 V N 3.111 123.129 119.914 0.172 0.000 2.686 62 V HA 0.521 4.641 4.120 -0.000 0.000 0.306 62 V C -0.515 175.407 176.094 -0.288 0.000 1.065 62 V CA -0.881 61.435 62.300 0.027 0.000 0.894 62 V CB 1.835 33.700 31.823 0.070 0.000 1.004 62 V HN 0.975 nan 8.190 nan 0.000 0.424 63 Q N 2.665 122.185 119.800 -0.468 0.000 2.243 63 Q HA 0.813 5.153 4.340 -0.000 0.000 0.252 63 Q C -0.654 175.171 176.000 -0.291 0.000 0.909 63 Q CA -0.224 55.081 55.803 -0.829 0.000 0.922 63 Q CB 1.894 30.228 28.738 -0.674 0.000 1.215 63 Q HN 1.044 nan 8.270 nan 0.000 0.427 64 A N 3.393 126.101 122.820 -0.187 0.000 2.565 64 A HA 0.291 4.610 4.320 -0.000 0.000 0.298 64 A C -1.682 175.966 177.584 0.107 0.000 1.062 64 A CA -0.762 51.320 52.037 0.075 0.000 0.723 64 A CB 1.302 20.409 19.000 0.179 0.000 1.282 64 A HN 0.656 nan 8.150 nan 0.000 0.400 65 D N 2.061 122.461 120.400 -0.001 0.000 2.313 65 D HA 0.444 5.084 4.640 -0.000 0.000 0.239 65 D C 0.456 176.683 176.300 -0.121 0.000 1.142 65 D CA -0.144 53.685 54.000 -0.285 0.000 0.847 65 D CB 0.756 41.498 40.800 -0.097 0.000 1.082 65 D HN 0.389 nan 8.370 nan 0.000 0.480 66 L N 2.383 123.527 121.223 -0.133 0.000 2.611 66 L HA 0.113 4.453 4.340 -0.000 0.000 0.229 66 L C 1.133 178.019 176.870 0.026 0.000 1.137 66 L CA -0.175 54.656 54.840 -0.016 0.000 0.901 66 L CB -0.105 41.945 42.059 -0.014 0.000 1.098 66 L HN 0.267 nan 8.230 nan 0.000 0.456 67 S N 0.639 116.339 115.700 -0.000 0.000 2.564 67 S HA 0.010 4.480 4.470 -0.000 0.000 0.278 67 S C 0.727 175.385 174.600 0.096 0.000 1.333 67 S CA -0.475 57.761 58.200 0.061 0.000 1.048 67 S CB 0.518 63.752 63.200 0.058 0.000 0.900 67 S HN 0.278 nan 8.310 nan 0.000 0.505 68 N N 3.237 122.012 118.700 0.126 0.000 3.127 68 N HA 0.148 4.888 4.740 -0.000 0.000 0.317 68 N C -0.502 175.075 175.510 0.113 0.000 1.242 68 N CA -0.038 53.098 53.050 0.143 0.000 1.203 68 N CB -0.953 37.621 38.487 0.146 0.000 1.462 68 N HN 0.502 nan 8.380 nan 0.000 0.546 69 V N -2.290 117.682 119.914 0.097 0.000 3.181 69 V HA 0.918 5.038 4.120 -0.000 0.000 0.308 69 V C -0.156 175.976 176.094 0.064 0.000 1.214 69 V CA -1.455 60.891 62.300 0.076 0.000 1.053 69 V CB 1.141 33.006 31.823 0.071 0.000 1.069 69 V HN 0.168 nan 8.190 nan 0.000 0.441 70 A N 0.997 123.848 122.820 0.051 0.000 2.293 70 A HA 0.958 5.278 4.320 -0.000 0.000 0.302 70 A C 0.367 177.973 177.584 0.038 0.000 1.119 70 A CA 0.271 52.331 52.037 0.039 0.000 0.823 70 A CB 0.865 19.884 19.000 0.031 0.000 1.097 70 A HN 1.750 nan 8.150 nan 0.000 0.491 71 T N -1.627 112.945 114.554 0.030 0.000 2.604 71 T HA 0.791 5.141 4.350 -0.000 0.000 0.267 71 T C 0.718 175.431 174.700 0.022 0.000 0.923 71 T CA 0.004 62.123 62.100 0.032 0.000 1.077 71 T CB 0.042 68.932 68.868 0.037 0.000 1.392 71 T HN 2.511 nan 8.240 nan 0.000 0.531 82 P HA 0.458 nan 4.420 nan 0.000 0.267 82 P C -0.779 176.523 177.300 0.004 0.000 1.209 82 P CA 0.116 63.221 63.100 0.008 0.000 0.763 82 P CB 1.011 32.719 31.700 0.013 0.000 0.816 83 V N 3.665 123.580 119.914 0.001 0.000 2.432 83 V HA 0.183 4.303 4.120 -0.000 0.000 0.271 83 V C 1.118 177.209 176.094 -0.004 0.000 1.046 83 V CA -0.401 61.893 62.300 -0.010 0.000 0.945 83 V CB 0.573 32.386 31.823 -0.017 0.000 0.992 83 V HN 0.759 nan 8.190 nan 0.000 0.471 84 T N 2.550 117.098 114.554 -0.011 0.000 2.788 84 T HA 0.274 4.624 4.350 -0.000 0.000 0.287 84 T C 1.041 175.733 174.700 -0.014 0.000 1.007 84 T CA -0.399 61.702 62.100 0.002 0.000 1.005 84 T CB 0.964 69.838 68.868 0.010 0.000 1.012 84 T HN 0.375 nan 8.240 nan 0.000 0.530 85 L N 0.694 121.933 121.223 0.027 0.000 2.083 85 L HA 0.089 4.428 4.340 -0.000 0.000 0.209 85 L C 2.080 178.923 176.870 -0.045 0.000 1.083 85 L CA 1.652 56.529 54.840 0.061 0.000 0.752 85 L CB -1.448 40.740 42.059 0.215 0.000 0.899 85 L HN 0.783 nan 8.230 nan 0.000 0.433 86 F N 0.405 120.062 119.950 -0.490 0.000 2.069 86 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 86 F C 2.289 177.877 175.800 -0.354 0.000 1.113 86 F CA 2.292 59.792 58.000 -0.833 0.000 1.214 86 F CB -1.126 37.199 39.000 -1.125 0.000 0.978 86 F HN 0.113 nan 8.300 nan 0.000 0.474 87 T N 1.376 115.634 114.554 -0.493 0.000 2.684 87 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 87 T C 2.112 176.618 174.700 -0.324 0.000 1.036 87 T CA 1.823 63.639 62.100 -0.473 0.000 1.148 87 T CB -0.325 68.406 68.868 -0.228 0.000 0.863 87 T HN 0.273 nan 8.240 nan 0.000 0.436 88 R N 0.102 120.491 120.500 -0.186 0.000 2.105 88 R HA -0.081 4.259 4.340 -0.000 0.000 0.239 88 R C 2.775 179.019 176.300 -0.093 0.000 1.135 88 R CA 1.409 57.450 56.100 -0.099 0.000 0.967 88 R CB -0.915 29.363 30.300 -0.037 0.000 0.861 88 R HN 0.409 nan 8.270 nan 0.000 0.442 89 C N -0.018 119.216 119.300 -0.109 0.000 2.453 89 C HA -0.033 4.427 4.460 -0.000 0.000 0.277 89 C C 2.969 177.899 174.990 -0.100 0.000 1.262 89 C CA 0.710 59.699 59.018 -0.048 0.000 1.718 89 C CB -0.957 26.836 27.740 0.087 0.000 2.031 89 C HN 0.586 nan 8.230 nan 0.000 0.480 90 A N 0.470 123.116 122.820 -0.290 0.000 1.908 90 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 90 A C 1.978 179.486 177.584 -0.126 0.000 1.181 90 A CA 1.860 53.735 52.037 -0.270 0.000 0.627 90 A CB -0.632 18.046 19.000 -0.537 0.000 0.818 90 A HN 0.720 nan 8.150 nan 0.000 0.445 91 E N -0.314 119.809 120.200 -0.128 0.000 2.160 91 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 91 E C 1.915 178.521 176.600 0.010 0.000 0.991 91 E CA 0.934 57.302 56.400 -0.054 0.000 0.810 91 E CB -0.232 29.433 29.700 -0.059 0.000 0.742 91 E HN 0.627 nan 8.360 nan 0.000 0.466 92 L N 0.230 121.465 121.223 0.020 0.000 2.027 92 L HA -0.171 4.169 4.340 -0.000 0.000 0.206 92 L C 2.427 179.369 176.870 0.119 0.000 1.074 92 L CA 0.920 55.802 54.840 0.070 0.000 0.745 92 L CB -0.411 41.678 42.059 0.050 0.000 0.898 92 L HN 0.103 nan 8.230 nan 0.000 0.433 93 V N 0.035 120.026 119.914 0.129 0.000 2.358 93 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 93 V C 2.755 179.009 176.094 0.266 0.000 1.047 93 V CA 1.602 64.032 62.300 0.217 0.000 1.035 93 V CB -0.818 31.137 31.823 0.220 0.000 0.658 93 V HN 0.457 nan 8.190 nan 0.000 0.452 94 A N 0.278 123.196 122.820 0.164 0.000 1.908 94 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 94 A C 2.434 180.124 177.584 0.178 0.000 1.181 94 A CA 2.088 54.219 52.037 0.156 0.000 0.627 94 A CB -0.808 18.223 19.000 0.051 0.000 0.818 94 A HN 0.586 nan 8.150 nan 0.000 0.445 95 A N -1.190 121.708 122.820 0.131 0.000 1.978 95 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 95 A C 2.263 179.926 177.584 0.133 0.000 1.170 95 A CA 1.756 53.853 52.037 0.101 0.000 0.636 95 A CB -1.177 17.865 19.000 0.070 0.000 0.810 95 A HN 0.612 nan 8.150 nan 0.000 0.448 96 C N -2.568 116.855 119.300 0.206 0.000 2.466 96 C HA -0.014 4.446 4.460 -0.000 0.000 0.278 96 C C 2.454 177.550 174.990 0.176 0.000 1.288 96 C CA 0.825 59.993 59.018 0.250 0.000 1.722 96 C CB -1.517 26.344 27.740 0.201 0.000 2.017 96 C HN 0.723 nan 8.230 nan 0.000 0.488 97 Y N 0.901 121.291 120.300 0.150 0.000 2.200 97 Y HA -0.163 4.387 4.550 -0.000 0.000 0.290 97 Y C 2.836 178.783 175.900 0.078 0.000 1.137 97 Y CA 1.936 60.101 58.100 0.108 0.000 1.163 97 Y CB -0.926 37.568 38.460 0.058 0.000 0.988 97 Y HN 0.237 nan 8.280 nan 0.000 0.518 98 T N -1.551 113.120 114.554 0.195 0.000 2.708 98 T HA -0.260 4.090 4.350 -0.000 0.000 0.266 98 T C 1.558 176.268 174.700 0.016 0.000 1.037 98 T CA 2.080 64.234 62.100 0.090 0.000 1.146 98 T CB -0.415 68.492 68.868 0.065 0.000 0.865 98 T HN 0.447 nan 8.240 nan 0.000 0.435 99 H N -1.466 117.525 119.070 -0.131 0.000 2.403 99 H HA 0.042 4.598 4.556 -0.000 0.000 0.298 99 H C 1.289 176.397 175.328 -0.366 0.000 1.059 99 H CA 1.254 57.078 56.048 -0.374 0.000 1.363 99 H CB 0.202 29.516 29.762 -0.747 0.000 1.410 99 H HN 0.342 nan 8.280 nan 0.000 0.528 100 W N -1.121 120.226 121.300 0.079 0.000 2.725 100 W HA 0.368 5.028 4.660 -0.000 0.000 0.336 100 W C 1.087 177.577 176.519 -0.048 0.000 1.012 100 W CA 0.734 58.083 57.345 0.007 0.000 1.566 100 W CB 0.361 29.848 29.460 0.044 0.000 1.068 100 W HN 0.434 nan 8.180 nan 0.000 0.546 101 G N 2.400 111.289 108.800 0.149 0.000 2.162 101 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 101 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 101 G C 0.259 175.144 174.900 -0.024 0.000 0.976 101 G CA 0.728 45.889 45.100 0.102 0.000 0.655 101 G HN 0.348 nan 8.290 nan 0.000 0.533 102 R N -2.344 117.991 120.500 -0.275 0.000 2.712 102 R HA 0.689 5.028 4.340 -0.000 0.000 0.272 102 R C -1.552 174.354 176.300 -0.656 0.000 1.032 102 R CA -0.459 55.303 56.100 -0.562 0.000 0.874 102 R CB 0.996 31.190 30.300 -0.178 0.000 1.256 102 R HN 0.683 nan 8.270 nan 0.000 0.468 103 C N 1.842 120.800 119.300 -0.570 0.000 2.789 103 C HA 0.388 4.848 4.460 -0.000 0.000 0.367 103 C C -0.110 174.934 174.990 0.090 0.000 1.062 103 C CA -0.398 58.512 59.018 -0.181 0.000 1.297 103 C CB 0.772 28.425 27.740 -0.144 0.000 1.794 103 C HN 0.962 nan 8.230 nan 0.000 0.474 104 D N 2.182 122.715 120.400 0.222 0.000 2.324 104 D HA 0.127 4.767 4.640 -0.000 0.000 0.212 104 D C 0.272 176.901 176.300 0.548 0.000 0.984 104 D CA 0.891 55.097 54.000 0.343 0.000 0.885 104 D CB 0.894 41.757 40.800 0.105 0.000 0.996 104 D HN 0.374 nan 8.370 nan 0.000 0.505 105 V N 1.831 121.993 119.914 0.415 0.000 2.656 105 V HA 0.332 4.451 4.120 -0.000 0.000 0.307 105 V C -0.978 175.210 176.094 0.156 0.000 1.051 105 V CA -0.889 61.537 62.300 0.210 0.000 0.893 105 V CB 2.791 34.595 31.823 -0.032 0.000 0.999 105 V HN -0.032 nan 8.190 nan 0.000 0.426 106 L N 6.155 127.336 121.223 -0.069 0.000 2.356 106 L HA 0.790 5.130 4.340 -0.000 0.000 0.277 106 L C -0.875 175.925 176.870 -0.118 0.000 0.996 106 L CA -0.149 54.629 54.840 -0.103 0.000 0.822 106 L CB 1.975 43.854 42.059 -0.300 0.000 1.256 106 L HN 0.411 nan 8.230 nan 0.000 0.413 107 V N 5.251 125.129 119.914 -0.060 0.000 2.325 107 V HA 0.418 4.538 4.120 -0.000 0.000 0.280 107 V C -0.265 175.807 176.094 -0.036 0.000 1.016 107 V CA -0.729 61.538 62.300 -0.056 0.000 0.818 107 V CB 1.125 32.921 31.823 -0.045 0.000 1.019 107 V HN 0.728 nan 8.190 nan 0.000 0.434 108 N N 3.824 122.496 118.700 -0.047 0.000 2.466 108 N HA 0.069 4.809 4.740 -0.000 0.000 0.263 108 N C 0.745 176.243 175.510 -0.019 0.000 1.178 108 N CA 0.178 53.207 53.050 -0.035 0.000 0.983 108 N CB 0.834 39.296 38.487 -0.042 0.000 1.331 108 N HN 0.769 nan 8.380 nan 0.000 0.500 109 N N 1.300 120.001 118.700 0.003 0.000 2.397 109 N HA 0.053 4.793 4.740 -0.000 0.000 0.190 109 N C 0.162 175.700 175.510 0.047 0.000 1.099 109 N CA -0.227 52.835 53.050 0.021 0.000 0.876 109 N CB 0.336 38.841 38.487 0.030 0.000 1.143 109 N HN 0.393 nan 8.380 nan 0.000 0.468 110 A N 0.363 123.222 122.820 0.065 0.000 2.540 110 A HA 0.406 4.726 4.320 -0.000 0.000 0.239 110 A C 0.008 177.644 177.584 0.087 0.000 1.061 110 A CA 0.409 52.509 52.037 0.105 0.000 0.758 110 A CB -0.096 18.983 19.000 0.133 0.000 0.991 110 A HN 0.288 nan 8.150 nan 0.000 0.502 111 S N 1.511 117.283 115.700 0.118 0.000 2.584 111 S HA 0.522 4.992 4.470 -0.000 0.000 0.280 111 S C -0.443 174.265 174.600 0.180 0.000 1.162 111 S CA -0.082 58.196 58.200 0.131 0.000 0.951 111 S CB 0.659 63.936 63.200 0.128 0.000 1.108 111 S HN 1.563 nan 8.310 nan 0.000 0.464 112 S N 3.462 119.267 115.700 0.176 0.000 2.586 112 S HA 0.787 5.257 4.470 -0.000 0.000 0.274 112 S C -0.753 173.953 174.600 0.176 0.000 1.281 112 S CA -0.581 57.732 58.200 0.189 0.000 1.035 112 S CB 0.900 64.208 63.200 0.180 0.000 0.962 112 S HN 0.939 nan 8.310 nan 0.000 0.512 113 F N 3.363 123.279 119.950 -0.057 0.000 3.034 113 F HA 0.531 5.058 4.527 -0.000 0.000 0.371 113 F C -1.714 174.102 175.800 0.026 0.000 1.233 113 F CA -0.845 57.054 58.000 -0.170 0.000 1.134 113 F CB 0.589 39.450 39.000 -0.232 0.000 1.495 113 F HN 0.768 nan 8.300 nan 0.000 0.563 114 Y N 3.104 123.248 120.300 -0.259 0.000 2.638 114 Y HA 0.845 5.394 4.550 -0.000 0.000 0.335 114 Y C -3.240 172.338 175.900 -0.537 0.000 1.155 114 Y CA -3.423 54.478 58.100 -0.332 0.000 1.046 114 Y CB 0.406 38.771 38.460 -0.158 0.000 1.303 114 Y HN 0.197 nan 8.280 nan 0.000 0.460 115 P HA 0.261 nan 4.420 nan 0.000 0.271 115 P C -0.509 176.640 177.300 -0.252 0.000 1.218 115 P CA -0.205 62.411 63.100 -0.805 0.000 0.780 115 P CB 0.833 32.117 31.700 -0.692 0.000 0.901 116 T N -0.726 113.702 114.554 -0.211 0.000 3.209 116 T HA 0.440 4.790 4.350 -0.000 0.000 0.366 116 T C -2.813 171.853 174.700 -0.057 0.000 1.293 116 T CA -2.269 59.798 62.100 -0.056 0.000 1.417 116 T CB -0.048 68.828 68.868 0.013 0.000 1.013 116 T HN 0.072 nan 8.240 nan 0.000 0.572 117 P HA 0.309 nan 4.420 nan 0.000 0.271 117 P C 0.621 177.915 177.300 -0.010 0.000 1.216 117 P CA -0.614 62.461 63.100 -0.043 0.000 0.776 117 P CB 0.955 32.628 31.700 -0.046 0.000 0.881 118 L N 1.185 122.410 121.223 0.002 0.000 2.446 118 L HA 0.145 4.485 4.340 -0.000 0.000 0.219 118 L C 0.592 177.466 176.870 0.007 0.000 1.116 118 L CA 0.619 55.466 54.840 0.011 0.000 0.844 118 L CB -0.099 41.971 42.059 0.019 0.000 0.970 118 L HN 0.285 nan 8.230 nan 0.000 0.457 119 L N -0.643 120.582 121.223 0.003 0.000 2.386 119 L HA 0.408 4.748 4.340 -0.000 0.000 0.271 119 L C 0.121 176.989 176.870 -0.002 0.000 0.993 119 L CA -0.673 54.168 54.840 0.003 0.000 0.819 119 L CB 2.182 44.244 42.059 0.005 0.000 1.294 119 L HN -0.038 nan 8.230 nan 0.000 0.414 134 E N 1.214 121.423 120.200 0.017 0.000 2.474 134 E HA 0.252 4.602 4.350 -0.000 0.000 0.194 134 E C 1.102 177.718 176.600 0.028 0.000 1.041 134 E CA 0.947 57.361 56.400 0.023 0.000 0.874 134 E CB 0.460 30.172 29.700 0.020 0.000 0.914 134 E HN 0.425 nan 8.360 nan 0.000 0.498 135 A N 1.729 124.561 122.820 0.020 0.000 2.067 135 A HA -0.028 4.291 4.320 -0.000 0.000 0.219 135 A C 2.227 179.834 177.584 0.039 0.000 1.158 135 A CA 1.484 53.531 52.037 0.017 0.000 0.661 135 A CB -0.709 18.291 19.000 -0.001 0.000 0.801 135 A HN 0.513 nan 8.150 nan 0.000 0.452 136 M N -2.122 117.506 119.600 0.045 0.000 2.435 136 M HA 0.182 4.662 4.480 -0.000 0.000 0.265 136 M C 1.693 178.039 176.300 0.078 0.000 1.104 136 M CA 1.758 57.098 55.300 0.067 0.000 1.140 136 M CB -0.371 32.260 32.600 0.051 0.000 1.372 136 M HN 0.319 nan 8.290 nan 0.000 0.456 137 E N 1.528 121.764 120.200 0.059 0.000 2.110 137 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 137 E C 1.891 178.537 176.600 0.077 0.000 0.988 137 E CA 2.193 58.627 56.400 0.057 0.000 0.804 137 E CB 0.058 29.783 29.700 0.040 0.000 0.745 137 E HN 0.744 nan 8.360 nan 0.000 0.458 138 T N -1.884 112.719 114.554 0.082 0.000 2.942 138 T HA 0.120 4.470 4.350 -0.000 0.000 0.265 138 T C 1.944 176.738 174.700 0.156 0.000 1.062 138 T CA 0.731 62.893 62.100 0.102 0.000 1.139 138 T CB -0.054 68.863 68.868 0.081 0.000 0.883 138 T HN 0.183 nan 8.240 nan 0.000 0.468 139 A N 1.772 124.699 122.820 0.178 0.000 1.873 139 A HA -0.008 4.312 4.320 -0.000 0.000 0.215 139 A C 2.608 180.327 177.584 0.225 0.000 1.186 139 A CA 2.046 54.254 52.037 0.286 0.000 0.616 139 A CB -1.533 17.649 19.000 0.305 0.000 0.823 139 A HN 0.499 nan 8.150 nan 0.000 0.442 140 T N 0.298 114.961 114.554 0.182 0.000 2.622 140 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 140 T C 2.218 177.053 174.700 0.226 0.000 1.047 140 T CA 1.993 64.216 62.100 0.204 0.000 1.159 140 T CB -0.498 68.447 68.868 0.129 0.000 0.863 140 T HN 0.598 nan 8.240 nan 0.000 0.422 141 A N 1.054 123.972 122.820 0.163 0.000 1.969 141 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 141 A C 2.090 179.775 177.584 0.167 0.000 1.169 141 A CA 2.010 54.139 52.037 0.154 0.000 0.635 141 A CB -0.662 18.406 19.000 0.113 0.000 0.810 141 A HN 0.523 nan 8.150 nan 0.000 0.445 142 D N -0.159 120.346 120.400 0.175 0.000 2.091 142 D HA -0.077 4.563 4.640 -0.000 0.000 0.199 142 D C 1.850 178.232 176.300 0.136 0.000 0.980 142 D CA 1.212 55.317 54.000 0.174 0.000 0.831 142 D CB -0.208 40.744 40.800 0.254 0.000 0.987 142 D HN 0.378 nan 8.370 nan 0.000 0.460 143 L N -0.856 120.429 121.223 0.103 0.000 2.056 143 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 143 L C 2.291 179.144 176.870 -0.028 0.000 1.078 143 L CA 0.682 55.517 54.840 -0.008 0.000 0.749 143 L CB -0.375 41.629 42.059 -0.093 0.000 0.901 143 L HN 0.040 nan 8.230 nan 0.000 0.433 144 F N 0.077 120.036 119.950 0.015 0.000 2.259 144 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 144 F C 2.287 178.087 175.800 -0.000 0.000 1.088 144 F CA 1.228 59.225 58.000 -0.005 0.000 1.358 144 F CB -0.632 38.363 39.000 -0.009 0.000 1.040 144 F HN -0.019 nan 8.300 nan 0.000 0.505 145 G N -0.725 108.199 108.800 0.205 0.000 2.424 145 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.214 145 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.214 145 G C 1.829 176.787 174.900 0.096 0.000 1.202 145 G CA 1.014 46.204 45.100 0.150 0.000 0.793 145 G HN 0.410 nan 8.290 nan 0.000 0.534 146 S N 1.087 116.831 115.700 0.073 0.000 2.359 146 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 146 S C 1.992 176.605 174.600 0.022 0.000 1.035 146 S CA 1.609 59.839 58.200 0.050 0.000 1.018 146 S CB -0.487 62.753 63.200 0.068 0.000 0.876 146 S HN 0.373 nan 8.310 nan 0.000 0.448 147 N N 1.302 119.994 118.700 -0.013 0.000 2.446 147 N HA 0.277 5.017 4.740 -0.000 0.000 0.179 147 N C 1.293 176.752 175.510 -0.085 0.000 1.054 147 N CA 1.038 54.043 53.050 -0.074 0.000 0.905 147 N CB 0.300 38.684 38.487 -0.172 0.000 0.973 147 N HN 0.675 nan 8.380 nan 0.000 0.448 148 A N -0.154 122.647 122.820 -0.032 0.000 1.704 148 A HA 0.196 4.515 4.320 -0.000 0.000 0.211 148 A C 1.610 179.211 177.584 0.028 0.000 1.792 148 A CA -0.158 51.877 52.037 -0.004 0.000 1.264 148 A CB 0.115 19.125 19.000 0.017 0.000 1.235 148 A HN -0.046 nan 8.150 nan 0.000 0.440 149 I N 1.290 121.892 120.570 0.054 0.000 2.233 149 I HA -0.110 4.060 4.170 -0.000 0.000 0.243 149 I C 2.881 178.987 176.117 -0.018 0.000 1.093 149 I CA 1.750 63.030 61.300 -0.034 0.000 1.380 149 I CB -1.711 36.298 38.000 0.016 0.000 1.067 149 I HN 0.350 nan 8.210 nan 0.000 0.413 150 A N 1.857 124.739 122.820 0.104 0.000 1.858 150 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 150 A C 0.266 177.918 177.584 0.114 0.000 1.190 150 A CA 1.709 53.848 52.037 0.170 0.000 0.617 150 A CB -2.076 16.988 19.000 0.107 0.000 0.827 150 A HN 0.265 nan 8.150 nan 0.000 0.443 151 P HA -0.229 nan 4.420 nan 0.000 0.216 151 P C 1.491 178.816 177.300 0.041 0.000 1.154 151 P CA 1.591 64.708 63.100 0.028 0.000 0.865 151 P CB -0.229 31.475 31.700 0.007 0.000 0.789 152 Y N -0.467 119.775 120.300 -0.097 0.000 2.070 152 Y HA -0.247 4.302 4.550 -0.000 0.000 0.280 152 Y C 2.065 177.947 175.900 -0.029 0.000 1.148 152 Y CA 1.624 59.638 58.100 -0.143 0.000 1.125 152 Y CB -1.235 37.039 38.460 -0.310 0.000 0.975 152 Y HN -0.193 nan 8.280 nan 0.000 0.492 153 F N 0.106 120.011 119.950 -0.075 0.000 2.161 153 F HA -0.219 4.308 4.527 -0.000 0.000 0.300 153 F C 2.327 178.135 175.800 0.013 0.000 1.089 153 F CA 1.298 59.278 58.000 -0.034 0.000 1.282 153 F CB -1.223 37.924 39.000 0.245 0.000 1.010 153 F HN 0.115 nan 8.300 nan 0.000 0.485 154 L N -0.595 120.746 121.223 0.197 0.000 2.046 154 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 154 L C 2.444 179.388 176.870 0.123 0.000 1.077 154 L CA 1.193 56.116 54.840 0.139 0.000 0.747 154 L CB -0.607 41.499 42.059 0.080 0.000 0.896 154 L HN 0.085 nan 8.230 nan 0.000 0.432 155 I N -0.203 120.384 120.570 0.028 0.000 2.226 155 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 155 I C 2.666 178.822 176.117 0.066 0.000 1.100 155 I CA 1.337 62.642 61.300 0.007 0.000 1.374 155 I CB -0.278 37.684 38.000 -0.062 0.000 1.057 155 I HN 0.255 nan 8.210 nan 0.000 0.413 156 K N 1.380 121.758 120.400 -0.037 0.000 2.032 156 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 156 K C 2.199 178.889 176.600 0.151 0.000 1.048 156 K CA 1.657 57.938 56.287 -0.009 0.000 0.927 156 K CB -0.151 32.262 32.500 -0.145 0.000 0.712 156 K HN 0.277 nan 8.250 nan 0.000 0.441 157 A N 0.567 123.510 122.820 0.204 0.000 1.877 157 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 157 A C 2.057 179.778 177.584 0.229 0.000 1.186 157 A CA 1.471 53.632 52.037 0.207 0.000 0.620 157 A CB -0.919 18.169 19.000 0.146 0.000 0.822 157 A HN 0.524 nan 8.150 nan 0.000 0.443 158 F N 1.047 121.053 119.950 0.093 0.000 2.095 158 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 158 F C 2.524 178.345 175.800 0.035 0.000 1.104 158 F CA 1.506 59.563 58.000 0.094 0.000 1.232 158 F CB -0.434 38.612 39.000 0.076 0.000 0.987 158 F HN 0.243 nan 8.300 nan 0.000 0.475 159 A N -1.023 121.984 122.820 0.312 0.000 1.930 159 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 159 A C 2.010 179.615 177.584 0.035 0.000 1.175 159 A CA 1.811 53.937 52.037 0.148 0.000 0.627 159 A CB -1.350 17.731 19.000 0.135 0.000 0.815 159 A HN 0.693 nan 8.150 nan 0.000 0.443 160 H N -0.368 118.695 119.070 -0.011 0.000 2.353 160 H HA -0.066 4.490 4.556 -0.000 0.000 0.300 160 H C 2.174 177.431 175.328 -0.118 0.000 1.090 160 H CA 1.890 57.912 56.048 -0.043 0.000 1.327 160 H CB 0.028 29.787 29.762 -0.004 0.000 1.383 160 H HN 0.228 nan 8.280 nan 0.000 0.508 161 R N 0.179 120.534 120.500 -0.241 0.000 2.081 161 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 161 R C 2.538 178.623 176.300 -0.357 0.000 1.131 161 R CA 1.117 56.951 56.100 -0.443 0.000 0.960 161 R CB -0.971 28.990 30.300 -0.565 0.000 0.856 161 R HN 0.332 nan 8.270 nan 0.000 0.436 162 V N 1.312 121.033 119.914 -0.322 0.000 2.307 162 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 162 V C 2.544 178.508 176.094 -0.216 0.000 1.045 162 V CA 1.826 63.927 62.300 -0.332 0.000 1.024 162 V CB -0.971 30.482 31.823 -0.616 0.000 0.651 162 V HN 0.298 nan 8.190 nan 0.000 0.449 163 A N 0.665 123.363 122.820 -0.203 0.000 1.940 163 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 163 A C 2.361 179.846 177.584 -0.165 0.000 1.176 163 A CA 2.000 53.948 52.037 -0.148 0.000 0.631 163 A CB -1.147 17.786 19.000 -0.111 0.000 0.814 163 A HN 0.555 nan 8.150 nan 0.000 0.446 164 G N -1.260 107.380 108.800 -0.266 0.000 2.484 164 G HA2 0.137 4.097 3.960 -0.000 0.000 0.218 164 G HA3 0.137 4.097 3.960 -0.000 0.000 0.218 164 G C 0.705 175.519 174.900 -0.143 0.000 1.130 164 G CA 0.983 45.934 45.100 -0.249 0.000 0.784 164 G HN 0.419 nan 8.290 nan 0.000 0.543 165 T N 3.000 117.490 114.554 -0.106 0.000 2.814 165 T HA 0.373 4.723 4.350 -0.000 0.000 0.297 165 T C -2.396 172.307 174.700 0.006 0.000 0.956 165 T CA -0.848 61.250 62.100 -0.002 0.000 1.123 165 T CB 1.642 70.554 68.868 0.074 0.000 0.902 165 T HN -0.067 nan 8.240 nan 0.000 0.528 166 P HA 0.127 nan 4.420 nan 0.000 0.264 166 P C 0.648 177.924 177.300 -0.041 0.000 1.193 166 P CA -0.122 62.947 63.100 -0.052 0.000 0.763 166 P CB 0.385 32.005 31.700 -0.134 0.000 0.810 167 A N 4.917 127.716 122.820 -0.035 0.000 1.915 167 A HA -0.312 4.008 4.320 -0.000 0.000 0.220 167 A C 1.888 179.471 177.584 -0.001 0.000 1.198 167 A CA 1.951 53.987 52.037 -0.002 0.000 0.647 167 A CB -1.072 17.924 19.000 -0.006 0.000 0.825 167 A HN 0.546 nan 8.150 nan 0.000 0.456 168 K N -1.645 118.710 120.400 -0.075 0.000 2.280 168 K HA -0.151 4.169 4.320 -0.000 0.000 0.202 168 K C 1.528 178.157 176.600 0.048 0.000 1.047 168 K CA 1.567 57.816 56.287 -0.064 0.000 0.942 168 K CB -0.262 32.149 32.500 -0.149 0.000 0.739 168 K HN 0.817 nan 8.250 nan 0.000 0.457 169 H N -0.768 118.322 119.070 0.034 0.000 2.575 169 H HA 0.135 4.691 4.556 -0.000 0.000 0.267 169 H C 0.100 175.465 175.328 0.062 0.000 0.966 169 H CA -0.586 55.486 56.048 0.040 0.000 1.165 169 H CB 0.540 30.328 29.762 0.043 0.000 1.433 169 H HN -0.061 nan 8.280 nan 0.000 0.544 170 R N 1.124 121.745 120.500 0.202 0.000 2.679 170 R HA 0.082 4.422 4.340 -0.000 0.000 0.268 170 R C 0.742 177.109 176.300 0.111 0.000 1.044 170 R CA -0.002 56.237 56.100 0.233 0.000 1.105 170 R CB 0.520 30.987 30.300 0.278 0.000 0.989 170 R HN 0.202 nan 8.270 nan 0.000 0.447 171 G N -0.357 108.428 108.800 -0.024 0.000 2.684 171 G HA2 0.056 4.016 3.960 -0.000 0.000 0.255 171 G HA3 0.056 4.016 3.960 -0.000 0.000 0.255 171 G C 0.694 175.406 174.900 -0.313 0.000 1.219 171 G CA -0.210 44.704 45.100 -0.310 0.000 0.901 171 G HN 0.691 nan 8.290 nan 0.000 0.548 172 T N -2.951 111.446 114.554 -0.262 0.000 3.054 172 T HA 0.192 4.542 4.350 -0.000 0.000 0.255 172 T C 0.612 175.233 174.700 -0.132 0.000 1.035 172 T CA -0.173 61.845 62.100 -0.138 0.000 0.941 172 T CB 0.178 68.999 68.868 -0.077 0.000 1.026 172 T HN 0.363 nan 8.240 nan 0.000 0.533 173 N N 0.701 119.258 118.700 -0.239 0.000 2.697 173 N HA 0.236 4.976 4.740 -0.000 0.000 0.253 173 N C -1.917 173.550 175.510 -0.072 0.000 1.604 173 N CA -0.608 52.377 53.050 -0.107 0.000 0.772 173 N CB 0.068 38.516 38.487 -0.064 0.000 1.267 173 N HN 0.224 nan 8.380 nan 0.000 0.510 174 Y N 0.485 120.858 120.300 0.122 0.000 2.402 174 Y HA 0.390 4.940 4.550 -0.000 0.000 0.333 174 Y C 0.898 176.879 175.900 0.134 0.000 1.076 174 Y CA -0.051 58.173 58.100 0.208 0.000 1.299 174 Y CB 1.138 39.759 38.460 0.267 0.000 1.197 174 Y HN 0.194 nan 8.280 nan 0.000 0.517 175 S N 4.835 120.692 115.700 0.261 0.000 2.619 175 S HA 0.693 5.163 4.470 -0.000 0.000 0.280 175 S C -1.228 173.323 174.600 -0.083 0.000 1.150 175 S CA -0.626 57.611 58.200 0.062 0.000 0.978 175 S CB 0.313 63.529 63.200 0.026 0.000 1.041 175 S HN 0.541 nan 8.310 nan 0.000 0.485 176 I N 5.262 125.736 120.570 -0.160 0.000 2.406 176 I HA 0.501 4.670 4.170 -0.000 0.000 0.290 176 I C -0.761 175.272 176.117 -0.140 0.000 0.999 176 I CA -0.790 60.364 61.300 -0.244 0.000 1.124 176 I CB 1.631 39.421 38.000 -0.350 0.000 1.289 176 I HN 0.487 nan 8.210 nan 0.000 0.441 177 I N 5.626 126.124 120.570 -0.121 0.000 2.378 177 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 177 I C -0.467 175.607 176.117 -0.072 0.000 0.992 177 I CA -0.636 60.616 61.300 -0.080 0.000 1.154 177 I CB 1.425 39.387 38.000 -0.064 0.000 1.315 177 I HN 0.506 nan 8.210 nan 0.000 0.448 178 N N 6.930 125.594 118.700 -0.060 0.000 2.419 178 N HA 0.360 5.100 4.740 -0.000 0.000 0.277 178 N C -0.379 175.104 175.510 -0.044 0.000 1.006 178 N CA -0.644 52.374 53.050 -0.053 0.000 0.923 178 N CB 1.771 40.226 38.487 -0.054 0.000 1.140 178 N HN 0.344 nan 8.380 nan 0.000 0.488 179 M N 2.744 122.320 119.600 -0.039 0.000 2.193 179 M HA 0.145 4.625 4.480 -0.000 0.000 0.342 179 M C 0.658 176.930 176.300 -0.047 0.000 1.413 179 M CA -0.446 54.834 55.300 -0.033 0.000 1.191 179 M CB -0.274 32.314 32.600 -0.021 0.000 1.633 179 M HN 0.336 nan 8.290 nan 0.000 0.458 180 V N 0.109 119.994 119.914 -0.050 0.000 4.263 180 V HA 0.717 4.836 4.120 -0.000 0.000 0.280 180 V C -0.318 175.741 176.094 -0.058 0.000 1.327 180 V CA -0.613 61.645 62.300 -0.070 0.000 0.863 180 V CB 1.601 33.383 31.823 -0.069 0.000 1.289 180 V HN 0.671 nan 8.190 nan 0.000 0.450 181 D N -1.375 118.989 120.400 -0.060 0.000 2.855 181 D HA 0.619 5.259 4.640 -0.000 0.000 0.241 181 D C 0.437 176.720 176.300 -0.030 0.000 1.277 181 D CA 0.123 54.103 54.000 -0.033 0.000 0.918 181 D CB 2.160 42.953 40.800 -0.012 0.000 1.462 181 D HN 0.829 nan 8.370 nan 0.000 0.559 182 A N 3.689 126.498 122.820 -0.018 0.000 2.067 182 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 182 A C 1.568 179.133 177.584 -0.032 0.000 1.158 182 A CA 0.950 52.977 52.037 -0.017 0.000 0.661 182 A CB -0.097 18.904 19.000 0.002 0.000 0.801 182 A HN 0.545 nan 8.150 nan 0.000 0.452 183 M N 0.168 119.749 119.600 -0.031 0.000 2.428 183 M HA 0.028 4.507 4.480 -0.000 0.000 0.239 183 M C 1.739 178.013 176.300 -0.042 0.000 1.121 183 M CA 1.258 56.519 55.300 -0.066 0.000 1.019 183 M CB -1.226 31.330 32.600 -0.073 0.000 1.485 183 M HN 0.574 nan 8.290 nan 0.000 0.484 184 T N -2.334 112.207 114.554 -0.022 0.000 3.007 184 T HA -0.060 4.290 4.350 -0.000 0.000 0.270 184 T C 1.501 176.188 174.700 -0.022 0.000 1.107 184 T CA 1.202 63.295 62.100 -0.012 0.000 1.118 184 T CB -0.333 68.511 68.868 -0.041 0.000 0.889 184 T HN 0.181 nan 8.240 nan 0.000 0.506 185 N N 1.498 120.176 118.700 -0.036 0.000 2.494 185 N HA 0.065 4.805 4.740 -0.000 0.000 0.182 185 N C 0.352 175.839 175.510 -0.038 0.000 1.076 185 N CA 0.488 53.517 53.050 -0.035 0.000 0.908 185 N CB 0.027 38.490 38.487 -0.040 0.000 0.967 185 N HN 0.608 nan 8.380 nan 0.000 0.449 186 Q N 0.104 119.873 119.800 -0.051 0.000 2.965 186 Q HA 0.329 4.669 4.340 -0.000 0.000 0.288 186 Q C -2.545 173.433 176.000 -0.035 0.000 0.974 186 Q CA -1.632 54.135 55.803 -0.059 0.000 0.849 186 Q CB 1.562 30.232 28.738 -0.114 0.000 1.280 186 Q HN 0.091 nan 8.270 nan 0.000 0.441 187 P HA -0.099 nan 4.420 nan 0.000 0.266 187 P C -0.796 176.538 177.300 0.056 0.000 1.193 187 P CA -0.386 62.741 63.100 0.044 0.000 0.770 187 P CB 0.560 32.297 31.700 0.061 0.000 0.836 188 L N 4.002 125.275 121.223 0.083 0.000 2.319 188 L HA 0.195 4.535 4.340 -0.000 0.000 0.280 188 L C -0.243 176.748 176.870 0.202 0.000 1.099 188 L CA -0.510 54.377 54.840 0.080 0.000 0.828 188 L CB -0.147 41.861 42.059 -0.085 0.000 1.150 188 L HN 0.231 nan 8.230 nan 0.000 0.442 189 L N 6.338 127.669 121.223 0.180 0.000 2.584 189 L HA 0.333 4.673 4.340 -0.000 0.000 0.272 189 L C 1.195 178.204 176.870 0.232 0.000 1.195 189 L CA 1.616 56.559 54.840 0.172 0.000 0.920 189 L CB 0.234 42.362 42.059 0.116 0.000 1.173 189 L HN 0.911 nan 8.230 nan 0.000 0.489 190 G N 3.146 112.032 108.800 0.143 0.000 2.175 190 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.244 190 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.244 190 G C 0.192 175.035 174.900 -0.094 0.000 0.982 190 G CA 0.336 45.441 45.100 0.009 0.000 0.641 190 G HN 0.607 nan 8.290 nan 0.000 0.527 191 Y N 1.481 121.790 120.300 0.015 0.000 2.801 191 Y HA 0.353 4.903 4.550 -0.000 0.000 0.318 191 Y C 2.296 178.248 175.900 0.087 0.000 1.073 191 Y CA 0.505 58.616 58.100 0.018 0.000 1.360 191 Y CB 0.068 38.533 38.460 0.010 0.000 1.220 191 Y HN 0.179 nan 8.280 nan 0.000 0.536 192 T N 0.289 114.932 114.554 0.147 0.000 2.624 192 T HA -0.252 4.098 4.350 -0.000 0.000 0.268 192 T C 2.064 176.823 174.700 0.098 0.000 1.041 192 T CA 1.905 64.074 62.100 0.115 0.000 1.159 192 T CB -0.112 68.804 68.868 0.079 0.000 0.863 192 T HN 0.406 nan 8.240 nan 0.000 0.434 193 I N -0.199 120.424 120.570 0.089 0.000 2.226 193 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 193 I C 2.312 178.369 176.117 -0.099 0.000 1.100 193 I CA 1.627 62.959 61.300 0.053 0.000 1.374 193 I CB -0.545 37.516 38.000 0.101 0.000 1.057 193 I HN 0.300 nan 8.210 nan 0.000 0.413 194 Y N 2.003 122.241 120.300 -0.105 0.000 2.128 194 Y HA -0.301 4.249 4.550 -0.000 0.000 0.284 194 Y C 2.700 178.547 175.900 -0.088 0.000 1.154 194 Y CA 2.354 60.400 58.100 -0.090 0.000 1.149 194 Y CB -0.681 37.838 38.460 0.098 0.000 0.976 194 Y HN 0.016 nan 8.280 nan 0.000 0.505 195 T N 1.110 115.662 114.554 -0.003 0.000 2.746 195 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 195 T C 1.904 176.491 174.700 -0.189 0.000 1.039 195 T CA 1.923 63.966 62.100 -0.095 0.000 1.142 195 T CB -0.296 68.626 68.868 0.089 0.000 0.866 195 T HN 0.392 nan 8.240 nan 0.000 0.444 196 M N 0.707 120.216 119.600 -0.151 0.000 2.117 196 M HA -0.049 4.431 4.480 -0.000 0.000 0.262 196 M C 2.771 178.871 176.300 -0.333 0.000 1.065 196 M CA 1.515 56.741 55.300 -0.122 0.000 1.114 196 M CB -0.389 32.249 32.600 0.062 0.000 1.361 196 M HN 0.301 nan 8.290 nan 0.000 0.408 197 A N 0.112 122.501 122.820 -0.719 0.000 1.933 197 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 197 A C 2.106 179.409 177.584 -0.469 0.000 1.175 197 A CA 1.454 52.975 52.037 -0.860 0.000 0.628 197 A CB -0.380 18.058 19.000 -0.938 0.000 0.814 197 A HN 0.249 nan 8.150 nan 0.000 0.444 198 K N -0.416 119.692 120.400 -0.488 0.000 2.148 198 K HA -0.055 4.265 4.320 -0.000 0.000 0.204 198 K C 2.076 178.544 176.600 -0.220 0.000 1.050 198 K CA 1.159 57.222 56.287 -0.373 0.000 0.942 198 K CB -1.053 31.168 32.500 -0.465 0.000 0.724 198 K HN 0.463 nan 8.250 nan 0.000 0.446 199 G N 1.027 109.716 108.800 -0.186 0.000 2.422 199 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.218 199 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.218 199 G C 1.674 176.528 174.900 -0.076 0.000 1.146 199 G CA 1.091 46.128 45.100 -0.104 0.000 0.769 199 G HN 0.368 nan 8.290 nan 0.000 0.547 200 A N 0.319 123.093 122.820 -0.077 0.000 1.898 200 A HA 0.127 4.447 4.320 -0.000 0.000 0.216 200 A C 2.317 179.869 177.584 -0.053 0.000 1.181 200 A CA 1.507 53.525 52.037 -0.031 0.000 0.620 200 A CB -0.403 18.626 19.000 0.047 0.000 0.819 200 A HN 0.382 nan 8.150 nan 0.000 0.442 201 L N 0.165 121.336 121.223 -0.087 0.000 2.046 201 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 201 L C 2.156 178.989 176.870 -0.061 0.000 1.077 201 L CA 2.316 57.111 54.840 -0.075 0.000 0.747 201 L CB -0.669 41.327 42.059 -0.105 0.000 0.896 201 L HN 0.521 nan 8.230 nan 0.000 0.432 202 E N -0.909 119.250 120.200 -0.069 0.000 2.077 202 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 202 E C 2.066 178.642 176.600 -0.040 0.000 0.989 202 E CA 0.998 57.366 56.400 -0.054 0.000 0.800 202 E CB -0.487 29.180 29.700 -0.055 0.000 0.746 202 E HN 0.671 nan 8.360 nan 0.000 0.452 203 G N 1.251 110.027 108.800 -0.039 0.000 2.418 203 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 203 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 203 G C 1.538 176.424 174.900 -0.023 0.000 1.158 203 G CA 0.646 45.728 45.100 -0.031 0.000 0.771 203 G HN 0.178 nan 8.290 nan 0.000 0.545 204 L N 1.096 122.308 121.223 -0.019 0.000 2.046 204 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 204 L C 2.831 179.700 176.870 -0.001 0.000 1.077 204 L CA 2.650 57.493 54.840 0.005 0.000 0.747 204 L CB -1.088 40.983 42.059 0.021 0.000 0.896 204 L HN 0.178 nan 8.230 nan 0.000 0.432 205 T N -0.171 114.372 114.554 -0.019 0.000 2.720 205 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 205 T C 2.000 176.687 174.700 -0.022 0.000 1.037 205 T CA 1.938 64.022 62.100 -0.026 0.000 1.144 205 T CB -0.223 68.625 68.868 -0.033 0.000 0.864 205 T HN 0.402 nan 8.240 nan 0.000 0.444 206 R N 0.435 120.923 120.500 -0.020 0.000 2.075 206 R HA 0.068 4.408 4.340 -0.000 0.000 0.226 206 R C 2.974 179.267 176.300 -0.012 0.000 1.114 206 R CA 1.181 57.270 56.100 -0.018 0.000 0.972 206 R CB -0.471 29.818 30.300 -0.019 0.000 0.869 206 R HN 0.235 nan 8.270 nan 0.000 0.437 207 S N 0.595 116.292 115.700 -0.005 0.000 2.356 207 S HA -0.120 4.350 4.470 -0.000 0.000 0.223 207 S C 2.048 176.656 174.600 0.013 0.000 1.032 207 S CA 1.276 59.478 58.200 0.005 0.000 1.005 207 S CB -0.109 63.098 63.200 0.011 0.000 0.867 207 S HN 0.431 nan 8.310 nan 0.000 0.449 208 A N 1.372 124.202 122.820 0.015 0.000 1.898 208 A HA 0.204 4.524 4.320 -0.000 0.000 0.216 208 A C 2.445 180.028 177.584 -0.001 0.000 1.181 208 A CA 1.825 53.870 52.037 0.013 0.000 0.620 208 A CB -1.386 17.617 19.000 0.005 0.000 0.819 208 A HN 0.714 nan 8.150 nan 0.000 0.442 209 A N -0.361 122.451 122.820 -0.013 0.000 1.892 209 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 209 A C 2.190 179.764 177.584 -0.017 0.000 1.188 209 A CA 1.888 53.913 52.037 -0.021 0.000 0.631 209 A CB -0.696 18.285 19.000 -0.030 0.000 0.822 209 A HN 0.715 nan 8.150 nan 0.000 0.447 210 L N -0.425 120.790 121.223 -0.013 0.000 2.056 210 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 210 L C 2.359 179.227 176.870 -0.002 0.000 1.078 210 L CA 2.625 57.459 54.840 -0.011 0.000 0.749 210 L CB -0.400 41.653 42.059 -0.009 0.000 0.901 210 L HN 0.594 nan 8.230 nan 0.000 0.433 211 E N -0.777 119.426 120.200 0.006 0.000 2.152 211 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 211 E C 1.905 178.514 176.600 0.014 0.000 0.983 211 E CA 0.907 57.315 56.400 0.013 0.000 0.818 211 E CB -0.045 29.669 29.700 0.024 0.000 0.758 211 E HN 0.579 nan 8.360 nan 0.000 0.467 212 L N -0.054 121.177 121.223 0.014 0.000 2.592 212 L HA 0.256 4.596 4.340 -0.000 0.000 0.227 212 L C 2.246 179.127 176.870 0.018 0.000 1.127 212 L CA 0.195 55.047 54.840 0.020 0.000 0.884 212 L CB -0.008 42.068 42.059 0.028 0.000 1.065 212 L HN 0.143 nan 8.230 nan 0.000 0.457 213 A N 1.575 124.400 122.820 0.008 0.000 1.892 213 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 213 A C 0.011 177.604 177.584 0.014 0.000 1.188 213 A CA 1.646 53.685 52.037 0.003 0.000 0.631 213 A CB -1.663 17.328 19.000 -0.015 0.000 0.822 213 A HN 0.280 nan 8.150 nan 0.000 0.447 214 P HA -0.106 nan 4.420 nan 0.000 0.219 214 P C 0.917 178.232 177.300 0.026 0.000 1.146 214 P CA 0.867 63.977 63.100 0.018 0.000 0.808 214 P CB -0.091 31.616 31.700 0.013 0.000 0.779 215 L N -1.192 120.046 121.223 0.025 0.000 2.611 215 L HA 0.124 4.464 4.340 -0.000 0.000 0.229 215 L C 0.497 177.413 176.870 0.078 0.000 1.137 215 L CA 0.163 55.020 54.840 0.029 0.000 0.901 215 L CB -0.674 41.376 42.059 -0.015 0.000 1.098 215 L HN -0.003 nan 8.230 nan 0.000 0.456 216 Q N -0.257 119.592 119.800 0.081 0.000 2.494 216 Q HA -0.210 4.130 4.340 -0.000 0.000 0.266 216 Q C -0.081 176.019 176.000 0.167 0.000 1.053 216 Q CA 0.732 56.604 55.803 0.115 0.000 1.029 216 Q CB -1.943 26.878 28.738 0.139 0.000 1.423 216 Q HN 0.510 nan 8.270 nan 0.000 0.516 217 I N 1.651 122.297 120.570 0.128 0.000 2.304 217 I HA 0.219 4.389 4.170 -0.000 0.000 0.291 217 I C 0.658 176.821 176.117 0.077 0.000 1.018 217 I CA -0.229 61.165 61.300 0.157 0.000 1.260 217 I CB 0.770 38.849 38.000 0.133 0.000 1.390 217 I HN -0.008 nan 8.210 nan 0.000 0.475 218 R N 5.266 125.807 120.500 0.068 0.000 2.410 218 R HA 0.625 4.965 4.340 -0.000 0.000 0.288 218 R C -1.026 175.260 176.300 -0.025 0.000 1.051 218 R CA -0.663 55.443 56.100 0.008 0.000 1.021 218 R CB 1.647 31.948 30.300 0.002 0.000 1.032 218 R HN 0.341 nan 8.270 nan 0.000 0.481 219 V N 3.453 123.344 119.914 -0.039 0.000 2.482 219 V HA 0.352 4.472 4.120 -0.000 0.000 0.295 219 V C -0.447 175.619 176.094 -0.046 0.000 1.026 219 V CA -0.929 61.338 62.300 -0.057 0.000 0.856 219 V CB 1.397 33.186 31.823 -0.057 0.000 1.001 219 V HN 0.786 nan 8.190 nan 0.000 0.424 220 N N 2.105 120.777 118.700 -0.047 0.000 2.629 220 N HA 0.769 5.509 4.740 -0.000 0.000 0.279 220 N C -0.319 175.171 175.510 -0.034 0.000 1.344 220 N CA -0.381 52.650 53.050 -0.033 0.000 0.789 220 N CB 2.864 41.339 38.487 -0.020 0.000 1.508 220 N HN 0.805 nan 8.380 nan 0.000 0.516 221 G N -0.469 108.317 108.800 -0.023 0.000 2.571 221 G HA2 0.587 4.547 3.960 -0.000 0.000 0.304 221 G HA3 0.587 4.547 3.960 -0.000 0.000 0.304 221 G C -1.327 173.565 174.900 -0.012 0.000 1.314 221 G CA -0.306 44.779 45.100 -0.025 0.000 0.975 221 G HN 0.251 nan 8.290 nan 0.000 0.485 222 V N 0.511 120.416 119.914 -0.015 0.000 2.487 222 V HA 0.762 4.882 4.120 -0.000 0.000 0.298 222 V C 0.448 176.533 176.094 -0.014 0.000 1.028 222 V CA -0.464 61.833 62.300 -0.005 0.000 0.860 222 V CB 1.898 33.722 31.823 0.002 0.000 0.991 222 V HN 1.042 nan 8.190 nan 0.000 0.427 223 G N 5.781 114.574 108.800 -0.011 0.000 2.671 223 G HA2 0.659 4.619 3.960 -0.000 0.000 0.318 223 G HA3 0.659 4.619 3.960 -0.000 0.000 0.318 223 G C -2.996 171.898 174.900 -0.011 0.000 1.250 223 G CA -1.429 43.660 45.100 -0.017 0.000 1.028 223 G HN 0.488 nan 8.290 nan 0.000 0.501 224 P HA 0.249 nan 4.420 nan 0.000 0.274 224 P C 0.868 178.163 177.300 -0.008 0.000 1.237 224 P CA -0.065 63.025 63.100 -0.016 0.000 0.793 224 P CB 1.946 33.625 31.700 -0.035 0.000 0.977 225 G N 1.015 109.822 108.800 0.011 0.000 2.651 225 G HA2 0.268 4.228 3.960 -0.000 0.000 0.226 225 G HA3 0.268 4.228 3.960 -0.000 0.000 0.226 225 G C -0.497 174.410 174.900 0.012 0.000 1.542 225 G CA -0.069 45.073 45.100 0.070 0.000 0.868 225 G HN 0.380 nan 8.290 nan 0.000 0.588 226 L N 1.864 123.059 121.223 -0.047 0.000 2.372 226 L HA 0.535 4.875 4.340 -0.000 0.000 0.273 226 L C -1.099 175.716 176.870 -0.093 0.000 0.989 226 L CA -0.355 54.412 54.840 -0.122 0.000 0.841 226 L CB 2.271 44.194 42.059 -0.228 0.000 1.225 226 L HN 0.091 nan 8.230 nan 0.000 0.414 227 S N 1.342 116.990 115.700 -0.085 0.000 2.532 227 S HA 0.399 4.869 4.470 -0.000 0.000 0.299 227 S C 0.002 174.571 174.600 -0.053 0.000 1.105 227 S CA -0.738 57.427 58.200 -0.057 0.000 1.018 227 S CB 2.169 65.342 63.200 -0.045 0.000 1.021 227 S HN 0.561 nan 8.310 nan 0.000 0.483 228 V N 0.941 120.834 119.914 -0.035 0.000 5.882 228 V HA -0.214 3.906 4.120 -0.000 0.000 0.179 228 V C -0.223 175.860 176.094 -0.018 0.000 0.704 228 V CA 0.352 62.638 62.300 -0.022 0.000 0.539 228 V CB -2.161 29.653 31.823 -0.015 0.000 0.377 228 V HN 0.742 nan 8.190 nan 0.000 0.413 229 L N 2.752 123.965 121.223 -0.017 0.000 2.453 229 L HA 0.373 4.713 4.340 -0.000 0.000 0.272 229 L C 1.091 177.976 176.870 0.025 0.000 1.182 229 L CA -0.191 54.649 54.840 0.000 0.000 0.858 229 L CB 0.968 43.031 42.059 0.006 0.000 1.120 229 L HN 0.461 nan 8.230 nan 0.000 0.474 241 H N 2.110 121.177 119.070 -0.005 0.000 2.518 241 H HA -0.024 4.532 4.556 -0.000 0.000 0.292 241 H C 2.195 177.465 175.328 -0.097 0.000 1.068 241 H CA 1.498 57.537 56.048 -0.015 0.000 1.275 241 H CB -0.640 29.136 29.762 0.023 0.000 1.375 241 H HN 0.511 nan 8.280 nan 0.000 0.563 242 R N 0.950 121.553 120.500 0.170 0.000 2.241 242 R HA -0.052 4.288 4.340 -0.000 0.000 0.224 242 R C 2.079 178.350 176.300 -0.048 0.000 1.101 242 R CA 1.089 57.170 56.100 -0.030 0.000 0.995 242 R CB -0.782 29.518 30.300 0.001 0.000 0.870 242 R HN 0.491 nan 8.270 nan 0.000 0.463 243 S N 0.148 115.847 115.700 -0.002 0.000 2.555 243 S HA 0.050 4.520 4.470 -0.000 0.000 0.230 243 S C 1.260 175.856 174.600 -0.007 0.000 0.978 243 S CA 0.240 58.439 58.200 -0.002 0.000 0.934 243 S CB 0.068 63.274 63.200 0.010 0.000 0.766 243 S HN 0.068 nan 8.310 nan 0.000 0.533 244 K N 1.325 121.714 120.400 -0.019 0.000 2.404 244 K HA 0.354 4.674 4.320 -0.000 0.000 0.194 244 K C -0.069 176.520 176.600 -0.019 0.000 1.023 244 K CA -0.115 56.183 56.287 0.018 0.000 1.094 244 K CB -0.057 32.511 32.500 0.112 0.000 0.841 244 K HN 0.317 nan 8.250 nan 0.000 0.523 245 V N 3.788 123.613 119.914 -0.148 0.000 2.479 245 V HA 0.024 4.144 4.120 -0.000 0.000 0.281 245 V C -1.470 174.592 176.094 -0.054 0.000 1.031 245 V CA -0.937 61.274 62.300 -0.149 0.000 1.038 245 V CB 1.036 32.732 31.823 -0.211 0.000 0.981 245 V HN 0.040 nan 8.190 nan 0.000 0.478 246 P HA -0.086 nan 4.420 nan 0.000 0.215 246 P C 0.308 177.545 177.300 -0.106 0.000 1.153 246 P CA 0.569 63.647 63.100 -0.038 0.000 0.853 246 P CB 0.211 31.899 31.700 -0.021 0.000 0.788 247 L N -0.167 120.947 121.223 -0.182 0.000 2.283 247 L HA 0.196 4.536 4.340 -0.000 0.000 0.287 247 L C -0.038 176.591 176.870 -0.402 0.000 1.073 247 L CA -0.296 54.287 54.840 -0.428 0.000 0.822 247 L CB -0.994 40.722 42.059 -0.572 0.000 1.186 247 L HN 0.100 nan 8.230 nan 0.000 0.436 248 Y N 2.058 122.347 120.300 -0.019 0.000 4.784 248 Y HA -0.381 4.169 4.550 -0.000 0.000 0.278 248 Y C 1.157 177.041 175.900 -0.027 0.000 0.980 248 Y CA 0.745 58.831 58.100 -0.022 0.000 1.845 248 Y CB -2.233 36.212 38.460 -0.025 0.000 1.177 248 Y HN 0.717 nan 8.280 nan 0.000 0.460 249 Q N -0.474 119.363 119.800 0.062 0.000 2.468 249 Q HA -0.216 4.124 4.340 -0.000 0.000 0.289 249 Q C 0.256 176.269 176.000 0.022 0.000 1.299 249 Q CA 1.677 57.492 55.803 0.020 0.000 0.838 249 Q CB -1.126 27.626 28.738 0.023 0.000 1.195 249 Q HN 0.847 nan 8.270 nan 0.000 0.456 250 R N -1.298 119.217 120.500 0.026 0.000 2.716 250 R HA 0.599 4.939 4.340 -0.000 0.000 0.271 250 R C -1.485 174.804 176.300 -0.019 0.000 1.028 250 R CA -0.875 55.230 56.100 0.010 0.000 0.883 250 R CB 1.018 31.338 30.300 0.034 0.000 1.250 250 R HN 0.011 nan 8.270 nan 0.000 0.465 251 D N 1.072 121.449 120.400 -0.038 0.000 2.344 251 D HA 0.109 4.749 4.640 -0.000 0.000 0.244 251 D C -0.141 176.149 176.300 -0.017 0.000 1.134 251 D CA -0.348 53.619 54.000 -0.055 0.000 0.930 251 D CB 1.219 41.981 40.800 -0.062 0.000 1.175 251 D HN 0.620 nan 8.370 nan 0.000 0.437 252 S N -0.143 115.548 115.700 -0.016 0.000 2.632 252 S HA 0.381 4.851 4.470 -0.000 0.000 0.267 252 S C 0.348 174.940 174.600 -0.013 0.000 1.276 252 S CA -0.704 57.498 58.200 0.002 0.000 0.998 252 S CB 0.812 64.018 63.200 0.011 0.000 0.953 252 S HN 0.677 nan 8.310 nan 0.000 0.547 253 S N 0.769 116.460 115.700 -0.014 0.000 2.632 253 S HA 0.604 5.074 4.470 -0.000 0.000 0.267 253 S C 1.307 175.900 174.600 -0.012 0.000 1.276 253 S CA -0.442 57.747 58.200 -0.018 0.000 0.998 253 S CB 0.688 63.872 63.200 -0.026 0.000 0.953 253 S HN 1.318 nan 8.310 nan 0.000 0.547 254 A N 1.567 124.380 122.820 -0.011 0.000 1.933 254 A HA 0.176 4.496 4.320 -0.000 0.000 0.218 254 A C 2.358 179.941 177.584 -0.002 0.000 1.175 254 A CA 1.690 53.723 52.037 -0.006 0.000 0.628 254 A CB -1.641 17.357 19.000 -0.004 0.000 0.814 254 A HN 1.335 nan 8.150 nan 0.000 0.444 255 A N -0.114 122.704 122.820 -0.003 0.000 1.902 255 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 255 A C 1.836 179.422 177.584 0.005 0.000 1.181 255 A CA 1.604 53.642 52.037 0.002 0.000 0.623 255 A CB -0.573 18.426 19.000 -0.001 0.000 0.818 255 A HN 0.609 nan 8.150 nan 0.000 0.443 256 E N -0.594 119.607 120.200 0.001 0.000 2.273 256 E HA -0.128 4.221 4.350 -0.000 0.000 0.198 256 E C 1.719 178.327 176.600 0.013 0.000 1.002 256 E CA 1.242 57.647 56.400 0.009 0.000 0.828 256 E CB -0.121 29.588 29.700 0.015 0.000 0.747 256 E HN 0.486 nan 8.360 nan 0.000 0.491 257 V N 0.016 119.935 119.914 0.009 0.000 2.521 257 V HA -0.154 3.966 4.120 -0.000 0.000 0.239 257 V C 2.330 178.433 176.094 0.014 0.000 1.053 257 V CA 1.321 63.627 62.300 0.009 0.000 1.073 257 V CB -0.066 31.757 31.823 0.000 0.000 0.746 257 V HN 0.321 nan 8.190 nan 0.000 0.476 258 S N 0.335 116.042 115.700 0.011 0.000 2.383 258 S HA -0.281 4.189 4.470 -0.000 0.000 0.229 258 S C 1.607 176.222 174.600 0.025 0.000 1.030 258 S CA 1.824 60.031 58.200 0.013 0.000 1.002 258 S CB -0.630 62.575 63.200 0.009 0.000 0.829 258 S HN 0.551 nan 8.310 nan 0.000 0.467 259 D N 1.401 121.820 120.400 0.031 0.000 2.182 259 D HA -0.051 4.589 4.640 -0.000 0.000 0.201 259 D C 2.053 178.402 176.300 0.082 0.000 0.986 259 D CA 1.092 55.121 54.000 0.049 0.000 0.847 259 D CB -0.445 40.375 40.800 0.033 0.000 0.942 259 D HN 0.395 nan 8.370 nan 0.000 0.467 260 V N 0.467 120.423 119.914 0.068 0.000 2.379 260 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 260 V C 2.657 178.828 176.094 0.128 0.000 1.044 260 V CA 0.858 63.220 62.300 0.103 0.000 1.036 260 V CB -0.387 31.472 31.823 0.059 0.000 0.664 260 V HN 0.053 nan 8.190 nan 0.000 0.453 261 V N -0.047 119.906 119.914 0.064 0.000 2.343 261 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 261 V C 2.350 178.456 176.094 0.019 0.000 1.051 261 V CA 1.696 64.012 62.300 0.028 0.000 1.036 261 V CB -0.612 31.208 31.823 -0.004 0.000 0.654 261 V HN 0.370 nan 8.190 nan 0.000 0.451 262 I N -0.302 120.290 120.570 0.037 0.000 2.179 262 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 262 I C 2.243 178.400 176.117 0.067 0.000 1.088 262 I CA 1.317 62.633 61.300 0.028 0.000 1.357 262 I CB -1.295 36.735 38.000 0.051 0.000 1.051 262 I HN 0.371 nan 8.210 nan 0.000 0.409 263 F N 1.333 121.285 119.950 0.003 0.000 2.095 263 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 263 F C 2.286 178.095 175.800 0.015 0.000 1.104 263 F CA 1.635 59.643 58.000 0.014 0.000 1.232 263 F CB -0.495 38.513 39.000 0.013 0.000 0.987 263 F HN -0.033 nan 8.300 nan 0.000 0.475 264 L N -0.670 120.512 121.223 -0.068 0.000 2.261 264 L HA -0.274 4.066 4.340 -0.000 0.000 0.216 264 L C 2.325 179.084 176.870 -0.185 0.000 1.114 264 L CA 0.851 55.594 54.840 -0.162 0.000 0.777 264 L CB -0.822 41.243 42.059 0.010 0.000 0.910 264 L HN 0.343 nan 8.230 nan 0.000 0.440 265 C N -1.046 118.171 119.300 -0.139 0.000 2.533 265 C HA 0.031 4.491 4.460 -0.000 0.000 0.272 265 C C 1.900 176.846 174.990 -0.072 0.000 1.371 265 C CA -0.102 58.862 59.018 -0.091 0.000 1.758 265 C CB -0.657 27.021 27.740 -0.103 0.000 1.972 265 C HN 0.580 nan 8.230 nan 0.000 0.522 266 S N 1.492 117.105 115.700 -0.145 0.000 2.573 266 S HA 0.083 4.553 4.470 -0.000 0.000 0.277 266 S C 1.212 175.721 174.600 -0.152 0.000 1.346 266 S CA 0.449 58.577 58.200 -0.120 0.000 1.034 266 S CB 0.754 63.870 63.200 -0.140 0.000 0.879 266 S HN 0.622 nan 8.310 nan 0.000 0.528 267 S N 1.876 117.527 115.700 -0.081 0.000 2.469 267 S HA -0.136 4.334 4.470 -0.000 0.000 0.238 267 S C 1.423 175.978 174.600 -0.075 0.000 0.998 267 S CA 0.861 59.023 58.200 -0.063 0.000 0.957 267 S CB -0.556 62.621 63.200 -0.038 0.000 0.764 267 S HN 0.797 nan 8.310 nan 0.000 0.514 268 K N 1.313 121.647 120.400 -0.110 0.000 2.209 268 K HA 0.116 4.436 4.320 -0.000 0.000 0.204 268 K C 1.751 178.274 176.600 -0.129 0.000 1.048 268 K CA 1.093 57.334 56.287 -0.076 0.000 0.940 268 K CB -0.298 32.210 32.500 0.012 0.000 0.729 268 K HN 0.531 nan 8.250 nan 0.000 0.451 269 A N 1.711 124.338 122.820 -0.321 0.000 2.415 269 A HA 0.002 4.322 4.320 -0.000 0.000 0.248 269 A C 1.518 179.051 177.584 -0.085 0.000 1.299 269 A CA -0.110 51.762 52.037 -0.275 0.000 0.899 269 A CB -0.317 18.333 19.000 -0.583 0.000 0.997 269 A HN 0.280 nan 8.150 nan 0.000 0.506 270 K N -1.425 118.960 120.400 -0.026 0.000 2.442 270 K HA -0.152 4.168 4.320 -0.000 0.000 0.198 270 K C 1.080 177.738 176.600 0.097 0.000 1.044 270 K CA 1.356 57.660 56.287 0.029 0.000 0.948 270 K CB -0.325 32.197 32.500 0.036 0.000 0.762 270 K HN 0.424 nan 8.250 nan 0.000 0.472 271 Y N 1.389 121.682 120.300 -0.011 0.000 2.482 271 Y HA 0.307 4.857 4.550 -0.000 0.000 0.270 271 Y C 0.252 176.158 175.900 0.011 0.000 1.152 271 Y CA -0.669 57.435 58.100 0.007 0.000 1.292 271 Y CB 0.450 38.919 38.460 0.015 0.000 1.070 271 Y HN -0.090 nan 8.280 nan 0.000 0.528 272 I N 0.696 121.290 120.570 0.040 0.000 2.371 272 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 272 I C 0.182 176.269 176.117 -0.051 0.000 1.028 272 I CA 0.192 61.492 61.300 0.001 0.000 1.345 272 I CB 1.102 39.129 38.000 0.046 0.000 1.407 272 I HN -0.103 nan 8.210 nan 0.000 0.501 273 T N 3.489 118.001 114.554 -0.070 0.000 3.047 273 T HA 0.492 4.842 4.350 -0.000 0.000 0.340 273 T C 0.242 174.910 174.700 -0.054 0.000 1.421 273 T CA 0.204 62.265 62.100 -0.065 0.000 1.090 273 T CB 1.310 70.128 68.868 -0.083 0.000 1.292 273 T HN 0.987 nan 8.240 nan 0.000 0.480 274 G N 2.331 111.107 108.800 -0.040 0.000 2.153 274 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.252 274 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.252 274 G C 0.252 175.138 174.900 -0.024 0.000 0.994 274 G CA 1.127 46.207 45.100 -0.033 0.000 0.698 274 G HN 1.506 nan 8.290 nan 0.000 0.521 275 T N -2.380 112.164 114.554 -0.017 0.000 2.912 275 T HA 0.631 4.981 4.350 -0.000 0.000 0.288 275 T C -0.015 174.682 174.700 -0.005 0.000 1.030 275 T CA -0.241 61.855 62.100 -0.007 0.000 1.020 275 T CB 2.380 71.252 68.868 0.006 0.000 1.056 275 T HN 0.638 nan 8.240 nan 0.000 0.480 276 C N 3.045 122.342 119.300 -0.005 0.000 2.322 276 C HA 0.702 5.162 4.460 -0.000 0.000 0.324 276 C C -0.042 174.950 174.990 0.003 0.000 1.284 276 C CA -0.717 58.297 59.018 -0.006 0.000 1.606 276 C CB 0.475 28.205 27.740 -0.017 0.000 2.251 276 C HN 0.809 nan 8.230 nan 0.000 0.502 277 V N 4.491 124.410 119.914 0.010 0.000 2.347 277 V HA 0.289 4.409 4.120 -0.000 0.000 0.280 277 V C 0.154 176.253 176.094 0.008 0.000 1.021 277 V CA -0.520 61.791 62.300 0.017 0.000 0.847 277 V CB 0.974 32.818 31.823 0.037 0.000 0.990 277 V HN 0.775 nan 8.190 nan 0.000 0.444 278 K N 3.378 123.781 120.400 0.004 0.000 2.339 278 K HA 0.466 4.786 4.320 -0.000 0.000 0.286 278 K C -0.646 175.958 176.600 0.007 0.000 1.050 278 K CA -0.247 56.042 56.287 0.003 0.000 0.956 278 K CB 1.367 33.867 32.500 0.001 0.000 0.990 278 K HN 0.497 nan 8.250 nan 0.000 0.475 279 V N 4.188 124.108 119.914 0.009 0.000 2.313 279 V HA 0.057 4.177 4.120 -0.000 0.000 0.262 279 V C -0.318 175.786 176.094 0.017 0.000 1.011 279 V CA -0.503 61.805 62.300 0.012 0.000 0.858 279 V CB 0.376 32.206 31.823 0.012 0.000 1.104 279 V HN 0.885 nan 8.190 nan 0.000 0.456 280 D N 1.186 121.601 120.400 0.024 0.000 2.539 280 D HA 0.158 4.798 4.640 -0.000 0.000 0.232 280 D C 1.354 177.678 176.300 0.041 0.000 1.256 280 D CA 0.391 54.418 54.000 0.046 0.000 0.810 280 D CB 0.658 41.506 40.800 0.079 0.000 1.090 280 D HN 0.605 nan 8.370 nan 0.000 0.519 281 G N 0.589 109.393 108.800 0.008 0.000 2.225 281 G HA2 -0.067 3.892 3.960 -0.000 0.000 0.267 281 G HA3 -0.067 3.892 3.960 -0.000 0.000 0.267 281 G C 1.255 176.137 174.900 -0.031 0.000 1.024 281 G CA 0.737 45.813 45.100 -0.040 0.000 0.784 281 G HN 1.428 nan 8.290 nan 0.000 0.507 282 G N -1.933 106.873 108.800 0.009 0.000 2.159 282 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.256 282 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.256 282 G C 0.977 175.936 174.900 0.099 0.000 0.977 282 G CA 1.160 46.274 45.100 0.024 0.000 0.652 282 G HN 1.336 nan 8.290 nan 0.000 0.531 283 Y N 2.647 122.923 120.300 -0.041 0.000 2.165 283 Y HA -0.191 4.359 4.550 -0.000 0.000 0.286 283 Y C 2.899 178.783 175.900 -0.026 0.000 1.155 283 Y CA 2.282 60.362 58.100 -0.033 0.000 1.164 283 Y CB -0.676 37.762 38.460 -0.037 0.000 0.978 283 Y HN 0.647 nan 8.280 nan 0.000 0.513 284 S N -0.651 115.037 115.700 -0.021 0.000 2.500 284 S HA -0.121 4.349 4.470 -0.000 0.000 0.239 284 S C 1.715 176.268 174.600 -0.078 0.000 0.989 284 S CA 1.164 59.297 58.200 -0.111 0.000 0.951 284 S CB -0.897 62.262 63.200 -0.067 0.000 0.759 284 S HN 0.485 nan 8.310 nan 0.000 0.523 285 L N 2.057 123.261 121.223 -0.032 0.000 2.591 285 L HA 0.155 4.494 4.340 -0.000 0.000 0.228 285 L C 1.347 178.205 176.870 -0.020 0.000 1.133 285 L CA 0.242 55.069 54.840 -0.022 0.000 0.880 285 L CB -0.913 41.142 42.059 -0.007 0.000 1.033 285 L HN 0.423 nan 8.230 nan 0.000 0.450 286 T N -0.648 113.888 114.554 -0.030 0.000 2.847 286 T HA 0.574 4.924 4.350 -0.000 0.000 0.279 286 T C 0.023 174.697 174.700 -0.044 0.000 0.984 286 T CA -0.767 61.326 62.100 -0.012 0.000 0.988 286 T CB 1.712 70.610 68.868 0.049 0.000 1.040 286 T HN 0.333 nan 8.240 nan 0.000 0.528 287 R N -0.263 120.227 120.500 -0.017 0.000 2.774 287 R HA 0.785 5.125 4.340 -0.000 0.000 0.272 287 R C -0.488 175.813 176.300 0.001 0.000 1.000 287 R CA -1.272 54.817 56.100 -0.019 0.000 0.906 287 R CB 1.205 31.497 30.300 -0.013 0.000 1.227 287 R HN 0.789 nan 8.270 nan 0.000 0.468 288 A N 0.000 122.821 122.820 0.001 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 0.016 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