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 3h4v_1_G DATA FIRST_RESID 6 DATA SEQUENCE VPVALVTGAA KRLGRSIAEG LHAEGYAVCL HYHRSAAEAN ALSATLNARR DATA SEQUENCE PNSAITVQAD LSNVATAPXX XXXXXAPVTL FTRCAELVAA CYTHWGRCDV DATA SEQUENCE LVNNASSFYP TPLLRNXXXX XXXXXXDREA METATADLFG SNAIAPYFLI DATA SEQUENCE KAFAHRVAGT PAKHRGTNYS IINMVDAMTN QPLLGYTIYT MAKGALEGLT DATA SEQUENCE RSAALELAPL QIRVNGVGPG LSVLVDDMXX XXXEGHRSKV 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 0.000 175.878 176.094 -0.360 0.000 1.182 6 V CA 0.000 62.137 62.300 -0.271 0.000 1.235 6 V CB 0.000 31.670 31.823 -0.254 0.000 1.184 7 P HA 0.562 nan 4.420 nan 0.000 0.287 7 P C -1.321 175.693 177.300 -0.477 0.000 1.270 7 P CA -0.450 62.332 63.100 -0.529 0.000 0.844 7 P CB 1.941 33.219 31.700 -0.705 0.000 1.068 8 V N 1.573 121.343 119.914 -0.240 0.000 2.370 8 V HA 0.540 4.660 4.120 0.000 0.000 0.279 8 V C 0.402 176.602 176.094 0.175 0.000 1.029 8 V CA -0.594 61.617 62.300 -0.149 0.000 0.870 8 V CB 0.829 32.552 31.823 -0.166 0.000 0.984 8 V HN 0.783 nan 8.190 nan 0.000 0.451 9 A N 5.761 128.726 122.820 0.241 0.000 2.260 9 A HA 0.734 5.054 4.320 0.000 0.000 0.314 9 A C -0.800 176.889 177.584 0.175 0.000 1.257 9 A CA -0.479 51.672 52.037 0.189 0.000 0.871 9 A CB 0.742 19.750 19.000 0.013 0.000 1.166 9 A HN 0.759 nan 8.150 nan 0.000 0.522 10 L N 4.495 125.845 121.223 0.212 0.000 2.261 10 L HA 0.512 4.853 4.340 0.000 0.000 0.289 10 L C -0.655 176.290 176.870 0.124 0.000 1.059 10 L CA 0.078 55.041 54.840 0.205 0.000 0.816 10 L CB 1.078 43.287 42.059 0.251 0.000 1.191 10 L HN 0.377 nan 8.230 nan 0.000 0.431 11 V N 4.504 124.495 119.914 0.128 0.000 2.311 11 V HA 0.420 4.540 4.120 0.000 0.000 0.275 11 V C 0.636 176.810 176.094 0.134 0.000 1.022 11 V CA -0.411 61.944 62.300 0.092 0.000 0.830 11 V CB 0.851 32.722 31.823 0.080 0.000 1.012 11 V HN 0.875 nan 8.190 nan 0.000 0.452 12 T N 0.924 115.521 114.554 0.072 0.000 2.816 12 T HA 0.527 4.877 4.350 0.000 0.000 0.282 12 T C 1.289 176.098 174.700 0.183 0.000 0.993 12 T CA 0.307 62.453 62.100 0.076 0.000 0.994 12 T CB 1.334 70.062 68.868 -0.233 0.000 1.025 12 T HN 1.738 nan 8.240 nan 0.000 0.529 13 G N 0.144 109.167 108.800 0.371 0.000 2.269 13 G HA2 -0.179 3.781 3.960 0.000 0.000 0.277 13 G HA3 -0.179 3.781 3.960 0.000 0.000 0.277 13 G C 0.983 175.999 174.900 0.194 0.000 1.008 13 G CA 0.361 45.621 45.100 0.267 0.000 0.774 13 G HN 1.533 nan 8.290 nan 0.000 0.511 14 A N -0.597 122.348 122.820 0.209 0.000 2.172 14 A HA 0.459 4.780 4.320 0.000 0.000 0.216 14 A C 2.695 180.336 177.584 0.094 0.000 1.154 14 A CA 1.741 53.860 52.037 0.137 0.000 0.701 14 A CB -0.500 18.588 19.000 0.147 0.000 0.789 14 A HN 1.780 nan 8.150 nan 0.000 0.465 15 A N 0.335 123.217 122.820 0.104 0.000 1.892 15 A HA -0.088 4.232 4.320 0.000 0.000 0.218 15 A C 1.347 178.950 177.584 0.032 0.000 1.188 15 A CA 1.762 53.830 52.037 0.051 0.000 0.631 15 A CB -0.225 18.818 19.000 0.072 0.000 0.822 15 A HN 0.659 nan 8.150 nan 0.000 0.447 16 K N -3.427 117.003 120.400 0.050 0.000 2.430 16 K HA 0.642 4.962 4.320 0.000 0.000 0.268 16 K C 0.045 176.668 176.600 0.038 0.000 1.043 16 K CA -0.813 55.496 56.287 0.038 0.000 0.899 16 K CB 1.447 33.972 32.500 0.043 0.000 1.472 16 K HN 0.177 nan 8.250 nan 0.000 0.451 17 R N -0.690 119.827 120.500 0.028 0.000 3.772 17 R HA -0.305 4.035 4.340 0.000 0.000 0.480 17 R C 1.777 178.087 176.300 0.017 0.000 0.241 17 R CA 1.849 57.963 56.100 0.023 0.000 1.508 17 R CB -2.035 28.284 30.300 0.033 0.000 0.956 17 R HN 0.633 nan 8.270 nan 0.000 0.583 18 L N -0.204 121.027 121.223 0.015 0.000 1.970 18 L HA -0.137 4.203 4.340 0.000 0.000 0.212 18 L C 2.622 179.500 176.870 0.014 0.000 1.071 18 L CA 1.910 56.754 54.840 0.006 0.000 0.751 18 L CB -1.169 40.887 42.059 -0.005 0.000 0.889 18 L HN 0.877 nan 8.230 nan 0.000 0.432 19 G N 0.212 109.030 108.800 0.030 0.000 2.545 19 G HA2 -0.367 3.593 3.960 0.000 0.000 0.222 19 G HA3 -0.367 3.593 3.960 0.000 0.000 0.222 19 G C 1.784 176.709 174.900 0.042 0.000 1.126 19 G CA 1.405 46.532 45.100 0.046 0.000 0.754 19 G HN 0.375 nan 8.290 nan 0.000 0.583 20 R N -0.202 120.318 120.500 0.033 0.000 2.075 20 R HA 0.064 4.404 4.340 0.000 0.000 0.226 20 R C 2.704 179.010 176.300 0.010 0.000 1.114 20 R CA 1.584 57.696 56.100 0.021 0.000 0.972 20 R CB -0.502 29.806 30.300 0.013 0.000 0.869 20 R HN 0.307 nan 8.270 nan 0.000 0.437 21 S N 0.413 116.117 115.700 0.007 0.000 2.348 21 S HA -0.084 4.386 4.470 0.000 0.000 0.221 21 S C 1.909 176.508 174.600 -0.002 0.000 1.033 21 S CA 1.452 59.653 58.200 0.001 0.000 1.010 21 S CB -0.221 62.978 63.200 -0.001 0.000 0.891 21 S HN 0.362 nan 8.310 nan 0.000 0.442 22 I N 1.651 122.218 120.570 -0.006 0.000 2.118 22 I HA -0.241 3.929 4.170 0.000 0.000 0.241 22 I C 2.770 178.870 176.117 -0.028 0.000 1.070 22 I CA 1.340 62.627 61.300 -0.020 0.000 1.327 22 I CB -0.630 37.358 38.000 -0.021 0.000 1.034 22 I HN 0.356 nan 8.210 nan 0.000 0.405 23 A N 0.385 123.203 122.820 -0.005 0.000 1.877 23 A HA -0.252 4.068 4.320 0.000 0.000 0.216 23 A C 2.221 179.821 177.584 0.027 0.000 1.186 23 A CA 1.907 53.952 52.037 0.013 0.000 0.620 23 A CB -0.719 18.306 19.000 0.041 0.000 0.822 23 A HN 0.447 nan 8.150 nan 0.000 0.443 24 E N -0.789 119.419 120.200 0.013 0.000 2.070 24 E HA -0.176 4.174 4.350 0.000 0.000 0.197 24 E C 2.114 178.744 176.600 0.050 0.000 1.004 24 E CA 1.081 57.487 56.400 0.010 0.000 0.805 24 E CB -0.383 29.315 29.700 -0.003 0.000 0.744 24 E HN 0.624 nan 8.360 nan 0.000 0.451 25 G N 0.737 109.550 108.800 0.022 0.000 2.434 25 G HA2 -0.233 3.728 3.960 0.000 0.000 0.214 25 G HA3 -0.233 3.728 3.960 0.000 0.000 0.214 25 G C 1.542 176.448 174.900 0.010 0.000 1.202 25 G CA 0.542 45.652 45.100 0.017 0.000 0.788 25 G HN 0.080 nan 8.290 nan 0.000 0.539 26 L N -0.127 121.051 121.223 -0.075 0.000 1.990 26 L HA -0.222 4.118 4.340 0.000 0.000 0.213 26 L C 2.723 179.610 176.870 0.028 0.000 1.072 26 L CA 1.874 56.572 54.840 -0.237 0.000 0.755 26 L CB -0.598 41.143 42.059 -0.530 0.000 0.889 26 L HN 0.347 nan 8.230 nan 0.000 0.432 27 H N 0.328 119.407 119.070 0.015 0.000 2.289 27 H HA -0.252 4.304 4.556 0.000 0.000 0.294 27 H C 2.063 177.440 175.328 0.082 0.000 1.095 27 H CA 2.038 58.137 56.048 0.085 0.000 1.256 27 H CB 0.037 29.831 29.762 0.053 0.000 1.359 27 H HN 0.371 nan 8.280 nan 0.000 0.487 28 A N 1.062 124.039 122.820 0.262 0.000 2.076 28 A HA -0.132 4.188 4.320 0.000 0.000 0.220 28 A C 1.856 179.492 177.584 0.088 0.000 1.160 28 A CA 1.521 53.665 52.037 0.179 0.000 0.653 28 A CB -0.178 18.901 19.000 0.130 0.000 0.801 28 A HN 0.451 nan 8.150 nan 0.000 0.455 29 E N -0.823 119.437 120.200 0.100 0.000 2.335 29 E HA 0.281 4.631 4.350 0.000 0.000 0.191 29 E C 0.851 177.511 176.600 0.099 0.000 1.077 29 E CA 0.464 56.928 56.400 0.106 0.000 1.010 29 E CB -0.562 29.219 29.700 0.134 0.000 1.141 29 E HN 0.739 nan 8.360 nan 0.000 0.452 30 G N 0.988 109.785 108.800 -0.004 0.000 2.149 30 G HA2 -0.302 3.658 3.960 0.000 0.000 0.235 30 G HA3 -0.302 3.658 3.960 0.000 0.000 0.235 30 G C -0.228 174.568 174.900 -0.173 0.000 1.018 30 G CA -0.102 44.922 45.100 -0.128 0.000 0.728 30 G HN 0.253 nan 8.290 nan 0.000 0.508 31 Y N 0.149 120.300 120.300 -0.249 0.000 2.432 31 Y HA 0.633 5.183 4.550 0.000 0.000 0.322 31 Y C 0.796 176.535 175.900 -0.269 0.000 1.246 31 Y CA 0.051 58.021 58.100 -0.217 0.000 1.268 31 Y CB 1.624 40.013 38.460 -0.117 0.000 1.276 31 Y HN 0.474 nan 8.280 nan 0.000 0.499 32 A N 1.945 124.652 122.820 -0.188 0.000 2.289 32 A HA 0.611 4.931 4.320 0.000 0.000 0.298 32 A C -1.280 176.164 177.584 -0.233 0.000 1.208 32 A CA -0.536 51.219 52.037 -0.469 0.000 0.845 32 A CB -0.244 17.993 19.000 -1.272 0.000 1.125 32 A HN 0.482 nan 8.150 nan 0.000 0.517 33 V N 1.922 121.852 119.914 0.027 0.000 2.357 33 V HA 0.300 4.420 4.120 0.000 0.000 0.284 33 V C 0.004 176.332 176.094 0.390 0.000 1.018 33 V CA -0.806 61.612 62.300 0.197 0.000 0.841 33 V CB 0.919 32.858 31.823 0.194 0.000 0.991 33 V HN 0.920 nan 8.190 nan 0.000 0.437 34 C N 7.772 127.305 119.300 0.389 0.000 2.168 34 C HA 0.529 4.989 4.460 0.000 0.000 0.333 34 C C 0.325 175.472 174.990 0.263 0.000 1.106 34 C CA -0.673 58.570 59.018 0.375 0.000 1.574 34 C CB -1.535 26.457 27.740 0.420 0.000 2.055 34 C HN 0.834 nan 8.230 nan 0.000 0.473 35 L N 7.570 128.929 121.223 0.227 0.000 2.325 35 L HA 0.316 4.656 4.340 0.000 0.000 0.284 35 L C 0.895 177.944 176.870 0.299 0.000 1.089 35 L CA 0.107 55.075 54.840 0.213 0.000 0.836 35 L CB -0.163 41.978 42.059 0.137 0.000 1.184 35 L HN 0.694 nan 8.230 nan 0.000 0.444 36 H N 5.135 124.331 119.070 0.209 0.000 2.481 36 H HA 0.439 4.995 4.556 0.000 0.000 0.339 36 H C -1.210 174.299 175.328 0.302 0.000 1.131 36 H CA -0.280 55.899 56.048 0.218 0.000 1.301 36 H CB 1.528 31.364 29.762 0.123 0.000 1.476 36 H HN 0.608 nan 8.280 nan 0.000 0.529 37 Y N 1.643 121.541 120.300 -0.671 0.000 2.725 37 Y HA 0.284 4.834 4.550 0.000 0.000 0.333 37 Y C -0.164 175.469 175.900 -0.444 0.000 1.242 37 Y CA -0.782 57.091 58.100 -0.378 0.000 1.059 37 Y CB 1.238 39.627 38.460 -0.119 0.000 1.306 37 Y HN 0.690 nan 8.280 nan 0.000 0.454 38 H N 0.074 119.002 119.070 -0.237 0.000 1.785 38 H HA 0.404 4.960 4.556 0.000 0.000 0.156 38 H C 0.269 175.601 175.328 0.007 0.000 1.015 38 H CA -0.010 55.916 56.048 -0.205 0.000 1.056 38 H CB 0.843 30.580 29.762 -0.042 0.000 0.903 38 H HN 0.715 nan 8.280 nan 0.000 0.313 39 R N 0.790 121.307 120.500 0.028 0.000 2.546 39 R HA 0.261 4.601 4.340 0.000 0.000 0.320 39 R C 0.005 176.360 176.300 0.091 0.000 1.021 39 R CA 0.108 56.191 56.100 -0.029 0.000 1.088 39 R CB 0.905 31.204 30.300 -0.002 0.000 1.278 39 R HN -0.010 nan 8.270 nan 0.000 0.557 40 S N 0.524 116.347 115.700 0.204 0.000 2.661 40 S HA 0.238 4.708 4.470 0.000 0.000 0.245 40 S C 1.159 175.737 174.600 -0.037 0.000 1.117 40 S CA -0.102 58.163 58.200 0.107 0.000 1.091 40 S CB 0.897 64.163 63.200 0.109 0.000 0.887 40 S HN 0.404 nan 8.310 nan 0.000 0.491 41 A N 1.936 124.770 122.820 0.022 0.000 1.881 41 A HA -0.205 4.115 4.320 0.000 0.000 0.219 41 A C 2.318 179.750 177.584 -0.254 0.000 1.215 41 A CA 2.307 54.251 52.037 -0.155 0.000 0.648 41 A CB -1.144 17.889 19.000 0.054 0.000 0.832 41 A HN 0.701 nan 8.150 nan 0.000 0.455 42 A N -1.053 121.692 122.820 -0.124 0.000 1.930 42 A HA -0.038 4.282 4.320 0.000 0.000 0.217 42 A C 1.878 179.394 177.584 -0.113 0.000 1.175 42 A CA 1.854 53.831 52.037 -0.100 0.000 0.627 42 A CB -0.426 18.543 19.000 -0.052 0.000 0.815 42 A HN 0.566 nan 8.150 nan 0.000 0.443 43 E N 0.289 120.422 120.200 -0.111 0.000 2.046 43 E HA 0.059 4.409 4.350 0.000 0.000 0.190 43 E C 2.265 178.783 176.600 -0.136 0.000 0.982 43 E CA 1.120 57.465 56.400 -0.092 0.000 0.800 43 E CB -0.533 29.136 29.700 -0.053 0.000 0.756 43 E HN 0.533 nan 8.360 nan 0.000 0.449 44 A N 1.973 124.646 122.820 -0.244 0.000 1.863 44 A HA -0.317 4.003 4.320 0.000 0.000 0.218 44 A C 1.806 179.253 177.584 -0.228 0.000 1.233 44 A CA 2.348 54.188 52.037 -0.330 0.000 0.655 44 A CB -0.993 17.494 19.000 -0.856 0.000 0.839 44 A HN 0.234 nan 8.150 nan 0.000 0.454 45 N N 0.335 118.888 118.700 -0.244 0.000 2.453 45 N HA 0.017 4.757 4.740 0.000 0.000 0.183 45 N C 1.595 177.050 175.510 -0.090 0.000 1.041 45 N CA 1.282 54.246 53.050 -0.144 0.000 0.900 45 N CB -0.626 37.785 38.487 -0.128 0.000 0.961 45 N HN 0.562 nan 8.380 nan 0.000 0.443 46 A N 1.337 124.104 122.820 -0.089 0.000 1.832 46 A HA -0.034 4.286 4.320 0.000 0.000 0.214 46 A C 2.160 179.710 177.584 -0.056 0.000 1.204 46 A CA 0.938 52.939 52.037 -0.061 0.000 0.606 46 A CB -0.978 17.990 19.000 -0.054 0.000 0.849 46 A HN 0.221 nan 8.150 nan 0.000 0.445 47 L N -0.095 121.091 121.223 -0.061 0.000 2.137 47 L HA -0.154 4.186 4.340 0.000 0.000 0.213 47 L C 2.391 179.227 176.870 -0.057 0.000 1.085 47 L CA 2.660 57.466 54.840 -0.056 0.000 0.760 47 L CB -0.593 41.436 42.059 -0.050 0.000 0.893 47 L HN 0.303 nan 8.230 nan 0.000 0.434 48 S N -1.276 114.395 115.700 -0.048 0.000 2.428 48 S HA 0.071 4.541 4.470 0.000 0.000 0.230 48 S C 1.894 176.484 174.600 -0.016 0.000 1.014 48 S CA 0.717 58.903 58.200 -0.023 0.000 0.957 48 S CB -0.270 62.922 63.200 -0.013 0.000 0.784 48 S HN 0.673 nan 8.310 nan 0.000 0.499 49 A N 0.199 123.005 122.820 -0.025 0.000 2.208 49 A HA 0.111 4.431 4.320 0.000 0.000 0.209 49 A C 1.955 179.529 177.584 -0.017 0.000 1.161 49 A CA 1.157 53.187 52.037 -0.012 0.000 0.782 49 A CB -0.526 18.465 19.000 -0.015 0.000 0.816 49 A HN 0.525 nan 8.150 nan 0.000 0.477 50 T N -0.047 114.483 114.554 -0.039 0.000 2.901 50 T HA 0.078 4.429 4.350 0.000 0.000 0.252 50 T C 1.731 176.382 174.700 -0.082 0.000 1.035 50 T CA 0.959 63.026 62.100 -0.054 0.000 1.142 50 T CB -0.230 68.595 68.868 -0.071 0.000 0.869 50 T HN 0.340 nan 8.240 nan 0.000 0.442 51 L N 1.094 122.231 121.223 -0.143 0.000 2.179 51 L HA 0.065 4.405 4.340 0.000 0.000 0.208 51 L C 2.445 179.326 176.870 0.017 0.000 1.096 51 L CA 0.644 55.304 54.840 -0.301 0.000 0.779 51 L CB -0.500 41.262 42.059 -0.495 0.000 0.922 51 L HN 0.173 nan 8.230 nan 0.000 0.443 52 N N 0.573 119.303 118.700 0.050 0.000 2.216 52 N HA -0.086 4.654 4.740 0.000 0.000 0.183 52 N C 1.942 177.502 175.510 0.083 0.000 1.017 52 N CA 1.330 54.442 53.050 0.103 0.000 0.861 52 N CB -0.126 38.413 38.487 0.086 0.000 0.986 52 N HN 0.259 nan 8.380 nan 0.000 0.428 53 A N 1.835 124.683 122.820 0.046 0.000 1.883 53 A HA -0.139 4.181 4.320 0.000 0.000 0.217 53 A C 2.286 179.904 177.584 0.056 0.000 1.186 53 A CA 1.228 53.288 52.037 0.039 0.000 0.624 53 A CB -0.366 18.644 19.000 0.017 0.000 0.822 53 A HN 0.213 nan 8.150 nan 0.000 0.444 54 R N -1.689 118.853 120.500 0.071 0.000 2.073 54 R HA 0.069 4.409 4.340 0.000 0.000 0.229 54 R C 0.754 177.135 176.300 0.135 0.000 1.120 54 R CA 1.001 57.164 56.100 0.106 0.000 0.967 54 R CB 0.022 30.407 30.300 0.141 0.000 0.862 54 R HN 0.351 nan 8.270 nan 0.000 0.436 55 R N 0.717 121.330 120.500 0.188 0.000 2.539 55 R HA 0.270 4.610 4.340 0.000 0.000 0.295 55 R C -2.772 173.627 176.300 0.164 0.000 1.138 55 R CA -2.008 54.187 56.100 0.158 0.000 0.936 55 R CB 1.903 32.278 30.300 0.126 0.000 1.182 55 R HN -0.132 nan 8.270 nan 0.000 0.459 56 P HA -0.066 nan 4.420 nan 0.000 0.261 56 P C -0.675 176.730 177.300 0.175 0.000 1.173 56 P CA 0.555 63.731 63.100 0.126 0.000 0.760 56 P CB 0.399 32.154 31.700 0.092 0.000 0.783 57 N N 1.799 120.635 118.700 0.226 0.000 2.714 57 N HA -0.186 4.554 4.740 0.000 0.000 0.253 57 N C -0.218 175.583 175.510 0.486 0.000 1.024 57 N CA 1.121 54.391 53.050 0.367 0.000 0.726 57 N CB -1.377 37.331 38.487 0.369 0.000 0.908 57 N HN 0.323 nan 8.380 nan 0.000 0.542 58 S N -1.481 114.461 115.700 0.402 0.000 2.819 58 S HA 0.669 5.139 4.470 0.000 0.000 0.249 58 S C 0.094 174.944 174.600 0.417 0.000 1.030 58 S CA 0.096 58.484 58.200 0.313 0.000 1.052 58 S CB 0.937 64.296 63.200 0.264 0.000 1.017 58 S HN 1.017 nan 8.310 nan 0.000 0.576 59 A N 1.471 124.612 122.820 0.535 0.000 2.495 59 A HA 0.604 4.924 4.320 0.000 0.000 0.297 59 A C -0.505 177.204 177.584 0.208 0.000 1.036 59 A CA -0.940 51.325 52.037 0.379 0.000 0.982 59 A CB 0.024 19.146 19.000 0.202 0.000 1.476 59 A HN 0.747 nan 8.150 nan 0.000 0.393 60 I N -0.576 120.076 120.570 0.135 0.000 3.619 60 I HA 0.994 5.164 4.170 0.000 0.000 0.284 60 I C -0.152 175.990 176.117 0.042 0.000 1.240 60 I CA -0.911 60.315 61.300 -0.123 0.000 1.016 60 I CB 2.353 40.035 38.000 -0.530 0.000 1.374 60 I HN 0.441 nan 8.210 nan 0.000 0.553 61 T N 1.280 115.859 114.554 0.043 0.000 3.355 61 T HA 0.481 4.831 4.350 0.000 0.000 0.324 61 T C -0.670 174.193 174.700 0.272 0.000 0.932 61 T CA -0.677 61.519 62.100 0.161 0.000 1.032 61 T CB 0.621 69.530 68.868 0.068 0.000 1.027 61 T HN 0.746 nan 8.240 nan 0.000 0.456 62 V N 0.860 120.932 119.914 0.263 0.000 2.370 62 V HA 0.627 4.747 4.120 0.000 0.000 0.279 62 V C 0.097 176.050 176.094 -0.235 0.000 1.029 62 V CA -0.724 61.642 62.300 0.110 0.000 0.870 62 V CB 1.655 33.549 31.823 0.119 0.000 0.984 62 V HN 0.875 nan 8.190 nan 0.000 0.451 63 Q N 3.110 122.584 119.800 -0.543 0.000 2.267 63 Q HA 0.728 5.068 4.340 0.000 0.000 0.255 63 Q C -0.421 175.349 176.000 -0.384 0.000 0.923 63 Q CA 0.187 55.392 55.803 -0.998 0.000 0.925 63 Q CB 1.595 29.773 28.738 -0.933 0.000 1.195 63 Q HN 1.212 nan 8.270 nan 0.000 0.417 64 A N 3.598 126.236 122.820 -0.304 0.000 2.604 64 A HA 0.351 4.672 4.320 0.000 0.000 0.295 64 A C -1.629 176.100 177.584 0.240 0.000 1.067 64 A CA -0.780 51.298 52.037 0.068 0.000 0.683 64 A CB 1.532 20.649 19.000 0.194 0.000 1.281 64 A HN 0.682 nan 8.150 nan 0.000 0.407 65 D N 1.574 122.102 120.400 0.214 0.000 2.317 65 D HA 0.461 5.101 4.640 0.000 0.000 0.234 65 D C 0.548 176.826 176.300 -0.036 0.000 1.112 65 D CA -0.182 53.795 54.000 -0.039 0.000 0.840 65 D CB 0.679 41.562 40.800 0.138 0.000 1.078 65 D HN 0.352 nan 8.370 nan 0.000 0.486 66 L N 2.029 123.187 121.223 -0.108 0.000 2.298 66 L HA 0.081 4.421 4.340 0.000 0.000 0.209 66 L C 1.090 177.981 176.870 0.035 0.000 1.084 66 L CA -0.051 54.794 54.840 0.008 0.000 0.816 66 L CB -0.257 41.801 42.059 -0.001 0.000 0.967 66 L HN 0.358 nan 8.230 nan 0.000 0.460 67 S N 1.537 117.239 115.700 0.004 0.000 3.332 67 S HA -0.213 4.257 4.470 0.000 0.000 0.398 67 S C 0.778 175.439 174.600 0.102 0.000 1.174 67 S CA 0.028 58.263 58.200 0.059 0.000 0.953 67 S CB -0.288 62.940 63.200 0.047 0.000 0.664 67 S HN 0.352 nan 8.310 nan 0.000 0.491 68 N N 3.739 122.517 118.700 0.130 0.000 2.874 68 N HA 0.086 4.826 4.740 0.000 0.000 0.316 68 N C -0.343 175.237 175.510 0.116 0.000 1.205 68 N CA 0.136 53.277 53.050 0.153 0.000 1.180 68 N CB -0.615 37.961 38.487 0.149 0.000 1.450 68 N HN 0.418 nan 8.380 nan 0.000 0.528 69 V N -1.684 118.293 119.914 0.104 0.000 3.074 69 V HA 0.931 5.052 4.120 0.000 0.000 0.314 69 V C 0.135 176.275 176.094 0.077 0.000 1.117 69 V CA -1.452 60.897 62.300 0.082 0.000 1.014 69 V CB 1.206 33.073 31.823 0.073 0.000 1.057 69 V HN 0.275 nan 8.190 nan 0.000 0.438 70 A N 1.601 124.457 122.820 0.059 0.000 2.316 70 A HA 0.811 5.131 4.320 0.000 0.000 0.284 70 A C 0.415 178.026 177.584 0.046 0.000 1.115 70 A CA 0.184 52.250 52.037 0.047 0.000 0.812 70 A CB 0.555 19.577 19.000 0.036 0.000 1.064 70 A HN 1.819 nan 8.150 nan 0.000 0.489 71 T N -0.114 114.465 114.554 0.041 0.000 2.985 71 T HA 0.646 4.996 4.350 0.000 0.000 0.315 71 T C -0.004 174.712 174.700 0.027 0.000 1.001 71 T CA 0.102 62.226 62.100 0.040 0.000 1.016 71 T CB 0.651 69.551 68.868 0.053 0.000 0.993 71 T HN 1.766 nan 8.240 nan 0.000 0.454 72 A N 5.713 128.547 122.820 0.022 0.000 2.639 72 A HA 0.432 4.752 4.320 0.000 0.000 0.229 72 A C -1.033 176.557 177.584 0.010 0.000 1.062 72 A CA -0.545 51.501 52.037 0.014 0.000 0.761 72 A CB -0.634 18.374 19.000 0.013 0.000 0.988 72 A HN 0.795 nan 8.150 nan 0.000 0.510 82 P HA 0.297 nan 4.420 nan 0.000 0.271 82 P C 0.140 177.447 177.300 0.010 0.000 1.220 82 P CA -0.078 63.029 63.100 0.011 0.000 0.768 82 P CB 1.027 32.736 31.700 0.016 0.000 0.848 83 V N 4.154 124.073 119.914 0.008 0.000 2.458 83 V HA 0.022 4.142 4.120 0.000 0.000 0.287 83 V C 1.277 177.378 176.094 0.010 0.000 1.009 83 V CA 0.570 62.871 62.300 0.002 0.000 1.091 83 V CB -0.405 31.417 31.823 -0.001 0.000 0.960 83 V HN 0.770 nan 8.190 nan 0.000 0.476 84 T N 3.108 117.664 114.554 0.004 0.000 2.849 84 T HA 0.363 4.713 4.350 0.000 0.000 0.276 84 T C 0.939 175.647 174.700 0.014 0.000 0.971 84 T CA -0.433 61.677 62.100 0.017 0.000 0.949 84 T CB 1.130 70.007 68.868 0.015 0.000 1.093 84 T HN 0.318 nan 8.240 nan 0.000 0.545 85 L N -0.092 121.160 121.223 0.049 0.000 2.072 85 L HA 0.178 4.518 4.340 0.000 0.000 0.205 85 L C 2.120 179.034 176.870 0.073 0.000 1.079 85 L CA 1.501 56.408 54.840 0.112 0.000 0.752 85 L CB -1.362 40.846 42.059 0.248 0.000 0.906 85 L HN 0.752 nan 8.230 nan 0.000 0.436 86 F N 0.485 120.212 119.950 -0.373 0.000 2.102 86 F HA -0.195 4.332 4.527 0.000 0.000 0.298 86 F C 2.273 177.923 175.800 -0.250 0.000 1.105 86 F CA 2.184 59.816 58.000 -0.614 0.000 1.239 86 F CB -1.036 37.350 39.000 -1.023 0.000 0.991 86 F HN 0.093 nan 8.300 nan 0.000 0.474 87 T N 1.656 116.014 114.554 -0.327 0.000 2.759 87 T HA -0.180 4.170 4.350 0.000 0.000 0.269 87 T C 2.004 176.572 174.700 -0.219 0.000 1.042 87 T CA 1.712 63.616 62.100 -0.328 0.000 1.140 87 T CB -0.242 68.534 68.868 -0.153 0.000 0.864 87 T HN 0.335 nan 8.240 nan 0.000 0.455 88 R N 0.421 120.854 120.500 -0.111 0.000 2.073 88 R HA 0.020 4.360 4.340 0.000 0.000 0.229 88 R C 2.753 179.030 176.300 -0.039 0.000 1.120 88 R CA 1.228 57.301 56.100 -0.044 0.000 0.967 88 R CB -1.193 29.119 30.300 0.020 0.000 0.862 88 R HN 0.373 nan 8.270 nan 0.000 0.436 89 C N 1.392 120.676 119.300 -0.026 0.000 2.418 89 C HA -0.130 4.331 4.460 0.000 0.000 0.280 89 C C 3.116 178.065 174.990 -0.068 0.000 1.223 89 C CA 1.067 60.093 59.018 0.013 0.000 1.736 89 C CB -1.229 26.599 27.740 0.146 0.000 2.056 89 C HN 0.639 nan 8.230 nan 0.000 0.459 90 A N 0.571 123.243 122.820 -0.247 0.000 1.954 90 A HA -0.335 3.985 4.320 0.000 0.000 0.222 90 A C 1.874 179.376 177.584 -0.137 0.000 1.199 90 A CA 2.460 54.323 52.037 -0.291 0.000 0.657 90 A CB -0.821 17.829 19.000 -0.582 0.000 0.823 90 A HN 0.782 nan 8.150 nan 0.000 0.463 91 E N -0.596 119.540 120.200 -0.107 0.000 2.333 91 E HA -0.081 4.269 4.350 0.000 0.000 0.198 91 E C 1.758 178.377 176.600 0.032 0.000 1.007 91 E CA 0.547 56.926 56.400 -0.035 0.000 0.845 91 E CB -0.114 29.565 29.700 -0.034 0.000 0.766 91 E HN 0.574 nan 8.360 nan 0.000 0.507 92 L N 0.042 121.297 121.223 0.054 0.000 2.095 92 L HA -0.088 4.252 4.340 0.000 0.000 0.204 92 L C 2.315 179.284 176.870 0.165 0.000 1.080 92 L CA 0.931 55.840 54.840 0.115 0.000 0.759 92 L CB -0.581 41.545 42.059 0.113 0.000 0.914 92 L HN 0.126 nan 8.230 nan 0.000 0.439 93 V N 0.306 120.317 119.914 0.162 0.000 2.358 93 V HA -0.187 3.933 4.120 0.000 0.000 0.246 93 V C 2.833 179.104 176.094 0.296 0.000 1.047 93 V CA 1.534 63.982 62.300 0.247 0.000 1.035 93 V CB -1.068 30.857 31.823 0.171 0.000 0.658 93 V HN 0.416 nan 8.190 nan 0.000 0.452 94 A N 0.312 123.221 122.820 0.149 0.000 1.930 94 A HA -0.041 4.279 4.320 0.000 0.000 0.217 94 A C 2.431 180.120 177.584 0.175 0.000 1.175 94 A CA 1.846 53.965 52.037 0.137 0.000 0.627 94 A CB -0.758 18.259 19.000 0.028 0.000 0.815 94 A HN 0.576 nan 8.150 nan 0.000 0.443 95 A N -1.070 121.834 122.820 0.141 0.000 1.978 95 A HA -0.190 4.130 4.320 0.000 0.000 0.220 95 A C 2.218 179.900 177.584 0.163 0.000 1.170 95 A CA 1.797 53.902 52.037 0.114 0.000 0.636 95 A CB -1.108 17.942 19.000 0.084 0.000 0.810 95 A HN 0.611 nan 8.150 nan 0.000 0.448 96 C N -2.635 116.827 119.300 0.270 0.000 2.485 96 C HA 0.075 4.536 4.460 0.000 0.000 0.278 96 C C 2.405 177.548 174.990 0.255 0.000 1.356 96 C CA 0.467 59.700 59.018 0.357 0.000 1.747 96 C CB -1.514 26.439 27.740 0.355 0.000 2.001 96 C HN 0.706 nan 8.230 nan 0.000 0.501 97 Y N 1.727 122.130 120.300 0.172 0.000 2.163 97 Y HA -0.162 4.389 4.550 0.000 0.000 0.288 97 Y C 2.757 178.719 175.900 0.103 0.000 1.136 97 Y CA 1.980 60.153 58.100 0.122 0.000 1.147 97 Y CB -1.222 37.276 38.460 0.062 0.000 0.987 97 Y HN 0.239 nan 8.280 nan 0.000 0.509 98 T N -1.220 113.460 114.554 0.210 0.000 2.520 98 T HA -0.315 4.035 4.350 0.000 0.000 0.258 98 T C 1.644 176.373 174.700 0.048 0.000 1.125 98 T CA 2.000 64.161 62.100 0.103 0.000 1.206 98 T CB -0.935 67.975 68.868 0.069 0.000 0.864 98 T HN 0.457 nan 8.240 nan 0.000 0.400 99 H N -1.079 117.925 119.070 -0.109 0.000 2.431 99 H HA -0.156 4.401 4.556 0.000 0.000 0.297 99 H C 1.295 176.479 175.328 -0.239 0.000 1.115 99 H CA 1.987 57.854 56.048 -0.302 0.000 1.277 99 H CB 0.058 29.420 29.762 -0.667 0.000 1.372 99 H HN 0.397 nan 8.280 nan 0.000 0.516 100 W N -2.169 119.193 121.300 0.104 0.000 2.340 100 W HA 0.345 5.005 4.660 0.000 0.000 0.250 100 W C 1.265 177.756 176.519 -0.046 0.000 0.952 100 W CA 0.757 58.132 57.345 0.050 0.000 1.219 100 W CB 0.212 29.724 29.460 0.087 0.000 0.921 100 W HN 0.336 nan 8.180 nan 0.000 0.603 101 G N 2.609 111.503 108.800 0.157 0.000 2.147 101 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 101 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 101 G C 0.165 174.947 174.900 -0.197 0.000 1.005 101 G CA 0.623 45.735 45.100 0.021 0.000 0.713 101 G HN 0.360 nan 8.290 nan 0.000 0.515 102 R N -2.713 117.496 120.500 -0.484 0.000 2.774 102 R HA 0.689 5.029 4.340 0.000 0.000 0.279 102 R C -1.570 174.286 176.300 -0.741 0.000 1.022 102 R CA -0.493 55.184 56.100 -0.705 0.000 0.855 102 R CB 0.793 30.929 30.300 -0.274 0.000 1.279 102 R HN 0.806 nan 8.270 nan 0.000 0.485 103 C N 1.503 120.517 119.300 -0.478 0.000 2.928 103 C HA 0.343 4.803 4.460 0.000 0.000 0.396 103 C C -0.245 174.809 174.990 0.108 0.000 1.052 103 C CA -0.456 58.513 59.018 -0.082 0.000 1.251 103 C CB 1.087 28.865 27.740 0.063 0.000 1.684 103 C HN 0.949 nan 8.230 nan 0.000 0.501 104 D N 1.809 122.377 120.400 0.279 0.000 2.262 104 D HA 0.146 4.786 4.640 0.000 0.000 0.212 104 D C 0.286 177.058 176.300 0.785 0.000 0.964 104 D CA 1.166 55.400 54.000 0.391 0.000 0.875 104 D CB 0.811 41.679 40.800 0.114 0.000 0.996 104 D HN 0.381 nan 8.370 nan 0.000 0.497 105 V N 1.918 122.212 119.914 0.633 0.000 2.577 105 V HA 0.267 4.387 4.120 0.000 0.000 0.303 105 V C -0.907 175.280 176.094 0.155 0.000 1.042 105 V CA -0.875 61.607 62.300 0.303 0.000 0.872 105 V CB 2.666 34.581 31.823 0.154 0.000 0.998 105 V HN -0.062 nan 8.190 nan 0.000 0.423 106 L N 6.794 127.838 121.223 -0.299 0.000 2.296 106 L HA 0.717 5.057 4.340 0.000 0.000 0.286 106 L C -0.503 176.263 176.870 -0.174 0.000 1.023 106 L CA -0.053 54.643 54.840 -0.241 0.000 0.812 106 L CB 1.820 43.598 42.059 -0.469 0.000 1.223 106 L HN 0.441 nan 8.230 nan 0.000 0.421 107 V N 5.135 124.999 119.914 -0.083 0.000 2.350 107 V HA 0.399 4.519 4.120 0.000 0.000 0.276 107 V C 0.141 176.194 176.094 -0.068 0.000 1.028 107 V CA -0.696 61.560 62.300 -0.072 0.000 0.860 107 V CB 1.003 32.801 31.823 -0.042 0.000 0.990 107 V HN 0.703 nan 8.190 nan 0.000 0.453 108 N N 4.068 122.718 118.700 -0.084 0.000 2.807 108 N HA 0.056 4.796 4.740 0.000 0.000 0.259 108 N C 0.922 176.393 175.510 -0.065 0.000 1.149 108 N CA 0.094 53.096 53.050 -0.081 0.000 1.042 108 N CB 0.403 38.837 38.487 -0.090 0.000 1.367 108 N HN 0.822 nan 8.380 nan 0.000 0.516 109 N N 0.651 119.326 118.700 -0.041 0.000 2.373 109 N HA 0.001 4.741 4.740 0.000 0.000 0.181 109 N C 0.097 175.604 175.510 -0.005 0.000 1.082 109 N CA -0.188 52.850 53.050 -0.020 0.000 0.885 109 N CB 0.376 38.867 38.487 0.006 0.000 0.977 109 N HN 0.256 nan 8.380 nan 0.000 0.462 110 A N -0.006 122.807 122.820 -0.011 0.000 2.354 110 A HA 0.551 4.872 4.320 0.000 0.000 0.281 110 A C -0.352 177.237 177.584 0.009 0.000 1.174 110 A CA -0.247 51.806 52.037 0.027 0.000 0.828 110 A CB 0.384 19.392 19.000 0.013 0.000 1.099 110 A HN 0.201 nan 8.150 nan 0.000 0.516 111 S N 0.961 116.692 115.700 0.051 0.000 2.603 111 S HA 0.516 4.986 4.470 0.000 0.000 0.274 111 S C -0.375 174.307 174.600 0.136 0.000 1.168 111 S CA -0.448 57.781 58.200 0.047 0.000 0.963 111 S CB 1.113 64.319 63.200 0.011 0.000 1.078 111 S HN 1.125 nan 8.310 nan 0.000 0.477 112 S N 3.332 119.108 115.700 0.128 0.000 2.537 112 S HA 0.706 5.176 4.470 0.000 0.000 0.275 112 S C -0.826 173.917 174.600 0.238 0.000 1.272 112 S CA -0.523 57.777 58.200 0.167 0.000 1.050 112 S CB 0.765 64.029 63.200 0.107 0.000 0.961 112 S HN 0.556 nan 8.310 nan 0.000 0.496 113 F N 4.724 124.715 119.950 0.068 0.000 2.532 113 F HA 0.590 5.117 4.527 0.000 0.000 0.365 113 F C -1.353 174.513 175.800 0.109 0.000 1.112 113 F CA -1.545 56.491 58.000 0.060 0.000 1.082 113 F CB 0.341 39.415 39.000 0.123 0.000 1.319 113 F HN 0.751 nan 8.300 nan 0.000 0.457 114 Y N 3.293 123.539 120.300 -0.090 0.000 2.687 114 Y HA 0.679 5.230 4.550 0.000 0.000 0.338 114 Y C -3.493 171.963 175.900 -0.740 0.000 1.189 114 Y CA -3.054 54.822 58.100 -0.374 0.000 1.097 114 Y CB 0.423 38.778 38.460 -0.174 0.000 1.342 114 Y HN 0.213 nan 8.280 nan 0.000 0.461 115 P HA 0.307 nan 4.420 nan 0.000 0.280 115 P C -0.382 176.766 177.300 -0.254 0.000 1.244 115 P CA -0.331 62.291 63.100 -0.795 0.000 0.784 115 P CB 1.136 32.552 31.700 -0.474 0.000 0.913 116 T N -0.112 114.319 114.554 -0.204 0.000 3.375 116 T HA 0.351 4.702 4.350 0.000 0.000 0.363 116 T C -2.446 172.241 174.700 -0.022 0.000 1.837 116 T CA -2.593 59.481 62.100 -0.043 0.000 1.445 116 T CB -0.756 68.127 68.868 0.024 0.000 1.089 116 T HN 0.112 nan 8.240 nan 0.000 0.722 117 P HA 0.003 nan 4.420 nan 0.000 0.255 117 P C 0.757 178.065 177.300 0.014 0.000 1.151 117 P CA 0.224 63.324 63.100 0.000 0.000 0.767 117 P CB 0.399 32.096 31.700 -0.004 0.000 0.736 118 L N 3.707 124.945 121.223 0.026 0.000 1.947 118 L HA -0.027 4.313 4.340 0.000 0.000 0.211 118 L C 1.199 178.082 176.870 0.020 0.000 1.098 118 L CA 0.648 55.504 54.840 0.026 0.000 0.767 118 L CB -0.586 41.493 42.059 0.033 0.000 0.891 118 L HN 0.252 nan 8.230 nan 0.000 0.436 119 L N 1.106 122.342 121.223 0.021 0.000 2.597 119 L HA -0.046 4.295 4.340 0.000 0.000 0.271 119 L C 1.264 178.143 176.870 0.015 0.000 1.157 119 L CA 0.140 54.990 54.840 0.017 0.000 0.928 119 L CB 0.371 42.440 42.059 0.017 0.000 1.216 119 L HN 0.270 nan 8.230 nan 0.000 0.481 120 R N 1.896 122.402 120.500 0.010 0.000 2.055 120 R HA -0.009 4.331 4.340 0.000 0.000 0.221 120 R C 1.207 177.509 176.300 0.003 0.000 1.154 120 R CA -0.026 56.077 56.100 0.006 0.000 0.975 120 R CB -0.182 30.120 30.300 0.003 0.000 0.869 120 R HN 0.706 nan 8.270 nan 0.000 0.437 133 R N 0.915 121.415 120.500 0.001 0.000 2.535 133 R HA 0.101 4.442 4.340 0.000 0.000 0.233 133 R C 0.230 176.535 176.300 0.008 0.000 1.202 133 R CA 0.778 56.881 56.100 0.005 0.000 1.205 133 R CB 0.140 30.443 30.300 0.004 0.000 1.153 133 R HN 0.329 nan 8.270 nan 0.000 0.512 134 E N -2.031 118.174 120.200 0.008 0.000 2.535 134 E HA 0.113 4.463 4.350 0.000 0.000 0.216 134 E C 1.203 177.813 176.600 0.016 0.000 0.845 134 E CA 0.316 56.724 56.400 0.013 0.000 1.306 134 E CB -0.190 29.516 29.700 0.010 0.000 1.291 134 E HN 0.043 nan 8.360 nan 0.000 0.635 135 A N 1.521 124.344 122.820 0.006 0.000 2.248 135 A HA 0.073 4.393 4.320 0.000 0.000 0.210 135 A C 2.063 179.661 177.584 0.024 0.000 1.174 135 A CA 1.335 53.371 52.037 -0.002 0.000 0.750 135 A CB -0.903 18.079 19.000 -0.031 0.000 0.780 135 A HN 0.508 nan 8.150 nan 0.000 0.478 136 M N -2.780 116.839 119.600 0.032 0.000 2.516 136 M HA 0.253 4.733 4.480 0.000 0.000 0.259 136 M C 1.294 177.629 176.300 0.058 0.000 1.146 136 M CA 1.191 56.523 55.300 0.052 0.000 1.122 136 M CB -0.164 32.458 32.600 0.038 0.000 1.341 136 M HN 0.215 nan 8.290 nan 0.000 0.478 137 E N 1.588 121.814 120.200 0.044 0.000 2.046 137 E HA -0.125 4.225 4.350 0.000 0.000 0.190 137 E C 2.179 178.818 176.600 0.064 0.000 0.982 137 E CA 2.007 58.433 56.400 0.043 0.000 0.800 137 E CB -0.235 29.483 29.700 0.030 0.000 0.756 137 E HN 0.756 nan 8.360 nan 0.000 0.449 138 T N 0.144 114.739 114.554 0.068 0.000 2.708 138 T HA -0.115 4.235 4.350 0.000 0.000 0.266 138 T C 2.172 176.967 174.700 0.159 0.000 1.037 138 T CA 1.150 63.306 62.100 0.094 0.000 1.146 138 T CB -0.497 68.411 68.868 0.066 0.000 0.865 138 T HN 0.164 nan 8.240 nan 0.000 0.435 139 A N 2.286 125.215 122.820 0.182 0.000 1.863 139 A HA -0.223 4.097 4.320 0.000 0.000 0.218 139 A C 2.675 180.398 177.584 0.232 0.000 1.233 139 A CA 3.179 55.389 52.037 0.288 0.000 0.655 139 A CB -1.874 17.271 19.000 0.242 0.000 0.839 139 A HN 0.594 nan 8.150 nan 0.000 0.454 140 T N 0.234 114.896 114.554 0.179 0.000 2.624 140 T HA -0.171 4.179 4.350 0.000 0.000 0.268 140 T C 2.133 176.950 174.700 0.196 0.000 1.041 140 T CA 2.449 64.661 62.100 0.186 0.000 1.159 140 T CB -0.652 68.255 68.868 0.065 0.000 0.863 140 T HN 0.736 nan 8.240 nan 0.000 0.434 141 A N 1.084 123.987 122.820 0.139 0.000 1.897 141 A HA -0.072 4.248 4.320 0.000 0.000 0.215 141 A C 2.168 179.841 177.584 0.148 0.000 1.181 141 A CA 1.819 53.930 52.037 0.124 0.000 0.620 141 A CB -0.612 18.444 19.000 0.093 0.000 0.821 141 A HN 0.492 nan 8.150 nan 0.000 0.443 142 D N -0.150 120.352 120.400 0.169 0.000 2.110 142 D HA -0.064 4.576 4.640 0.000 0.000 0.202 142 D C 1.927 178.304 176.300 0.129 0.000 0.975 142 D CA 1.036 55.134 54.000 0.163 0.000 0.839 142 D CB -0.261 40.681 40.800 0.238 0.000 0.996 142 D HN 0.347 nan 8.370 nan 0.000 0.464 143 L N -0.585 120.711 121.223 0.122 0.000 1.970 143 L HA -0.171 4.169 4.340 0.000 0.000 0.212 143 L C 2.561 179.425 176.870 -0.010 0.000 1.071 143 L CA 1.167 56.006 54.840 -0.002 0.000 0.751 143 L CB -0.598 41.435 42.059 -0.043 0.000 0.889 143 L HN 0.067 nan 8.230 nan 0.000 0.432 144 F N 0.113 120.048 119.950 -0.025 0.000 2.161 144 F HA -0.170 4.357 4.527 0.000 0.000 0.300 144 F C 2.402 178.175 175.800 -0.044 0.000 1.089 144 F CA 1.457 59.431 58.000 -0.044 0.000 1.282 144 F CB -0.814 38.168 39.000 -0.030 0.000 1.010 144 F HN 0.061 nan 8.300 nan 0.000 0.485 145 G N -0.455 108.452 108.800 0.178 0.000 2.453 145 G HA2 -0.312 3.649 3.960 0.000 0.000 0.215 145 G HA3 -0.312 3.649 3.960 0.000 0.000 0.215 145 G C 1.796 176.721 174.900 0.042 0.000 1.201 145 G CA 1.258 46.424 45.100 0.109 0.000 0.784 145 G HN 0.437 nan 8.290 nan 0.000 0.545 146 S N 0.791 116.502 115.700 0.018 0.000 2.370 146 S HA -0.151 4.319 4.470 0.000 0.000 0.226 146 S C 2.069 176.632 174.600 -0.062 0.000 1.033 146 S CA 1.636 59.828 58.200 -0.015 0.000 1.011 146 S CB -0.380 62.822 63.200 0.002 0.000 0.852 146 S HN 0.413 nan 8.310 nan 0.000 0.457 147 N N 1.513 120.148 118.700 -0.109 0.000 2.333 147 N HA 0.280 5.020 4.740 0.000 0.000 0.183 147 N C 1.913 177.321 175.510 -0.169 0.000 1.030 147 N CA 1.268 54.203 53.050 -0.191 0.000 0.867 147 N CB -0.303 37.981 38.487 -0.339 0.000 1.027 147 N HN 0.559 nan 8.380 nan 0.000 0.435 148 A N 1.160 123.890 122.820 -0.150 0.000 1.944 148 A HA 0.193 4.513 4.320 0.000 0.000 0.209 148 A C 2.002 179.546 177.584 -0.067 0.000 1.328 148 A CA 0.214 52.186 52.037 -0.107 0.000 0.693 148 A CB -0.208 18.731 19.000 -0.101 0.000 0.994 148 A HN 0.005 nan 8.150 nan 0.000 0.485 149 I N 0.621 121.168 120.570 -0.038 0.000 2.233 149 I HA -0.125 4.045 4.170 0.000 0.000 0.243 149 I C 2.959 178.957 176.117 -0.198 0.000 1.093 149 I CA 1.471 62.668 61.300 -0.172 0.000 1.380 149 I CB -1.762 36.181 38.000 -0.095 0.000 1.067 149 I HN 0.330 nan 8.210 nan 0.000 0.413 150 A N 2.183 124.991 122.820 -0.021 0.000 1.869 150 A HA -0.185 4.135 4.320 0.000 0.000 0.218 150 A C 0.262 177.852 177.584 0.010 0.000 1.203 150 A CA 2.283 54.353 52.037 0.054 0.000 0.638 150 A CB -2.259 16.756 19.000 0.023 0.000 0.831 150 A HN 0.272 nan 8.150 nan 0.000 0.450 151 P HA -0.244 nan 4.420 nan 0.000 0.217 151 P C 1.562 178.841 177.300 -0.035 0.000 1.158 151 P CA 1.787 64.859 63.100 -0.046 0.000 0.887 151 P CB -0.283 31.381 31.700 -0.060 0.000 0.792 152 Y N -0.611 119.577 120.300 -0.187 0.000 2.181 152 Y HA -0.217 4.333 4.550 0.000 0.000 0.288 152 Y C 1.997 177.835 175.900 -0.104 0.000 1.146 152 Y CA 1.458 59.432 58.100 -0.209 0.000 1.164 152 Y CB -1.021 37.225 38.460 -0.357 0.000 0.982 152 Y HN -0.200 nan 8.280 nan 0.000 0.515 153 F N -0.040 119.848 119.950 -0.104 0.000 2.084 153 F HA -0.171 4.356 4.527 0.000 0.000 0.296 153 F C 2.292 178.059 175.800 -0.055 0.000 1.111 153 F CA 1.243 59.211 58.000 -0.053 0.000 1.224 153 F CB -1.467 37.683 39.000 0.250 0.000 0.991 153 F HN 0.021 nan 8.300 nan 0.000 0.471 154 L N -0.403 120.899 121.223 0.132 0.000 2.081 154 L HA -0.247 4.094 4.340 0.000 0.000 0.212 154 L C 2.361 179.252 176.870 0.035 0.000 1.080 154 L CA 1.126 56.007 54.840 0.068 0.000 0.754 154 L CB -0.681 41.394 42.059 0.027 0.000 0.893 154 L HN 0.122 nan 8.230 nan 0.000 0.433 155 I N -0.471 120.073 120.570 -0.042 0.000 2.072 155 I HA -0.336 3.834 4.170 0.000 0.000 0.235 155 I C 2.592 178.683 176.117 -0.044 0.000 1.058 155 I CA 1.278 62.548 61.300 -0.050 0.000 1.320 155 I CB -0.346 37.606 38.000 -0.080 0.000 1.047 155 I HN 0.132 nan 8.210 nan 0.000 0.397 156 K N 0.789 121.065 120.400 -0.207 0.000 2.081 156 K HA -0.358 3.962 4.320 0.000 0.000 0.222 156 K C 2.034 178.440 176.600 -0.322 0.000 1.055 156 K CA 2.627 58.732 56.287 -0.302 0.000 0.954 156 K CB -0.414 31.833 32.500 -0.422 0.000 0.732 156 K HN 0.434 nan 8.250 nan 0.000 0.458 157 A N -0.032 122.684 122.820 -0.172 0.000 1.877 157 A HA -0.184 4.136 4.320 0.000 0.000 0.216 157 A C 2.088 179.689 177.584 0.028 0.000 1.186 157 A CA 1.715 53.686 52.037 -0.110 0.000 0.620 157 A CB -0.932 18.028 19.000 -0.066 0.000 0.822 157 A HN 0.503 nan 8.150 nan 0.000 0.443 158 F N 0.864 120.788 119.950 -0.043 0.000 2.087 158 F HA -0.236 4.291 4.527 0.000 0.000 0.299 158 F C 2.581 178.351 175.800 -0.051 0.000 1.100 158 F CA 1.754 59.755 58.000 0.002 0.000 1.226 158 F CB -0.343 38.662 39.000 0.009 0.000 0.983 158 F HN 0.259 nan 8.300 nan 0.000 0.479 159 A N -0.974 121.952 122.820 0.177 0.000 1.898 159 A HA -0.192 4.128 4.320 0.000 0.000 0.216 159 A C 2.070 179.696 177.584 0.070 0.000 1.181 159 A CA 1.705 53.788 52.037 0.076 0.000 0.620 159 A CB -1.400 17.664 19.000 0.107 0.000 0.819 159 A HN 0.649 nan 8.150 nan 0.000 0.442 160 H N -0.954 118.088 119.070 -0.048 0.000 2.353 160 H HA -0.132 4.424 4.556 0.000 0.000 0.298 160 H C 2.257 177.500 175.328 -0.142 0.000 1.103 160 H CA 1.242 57.249 56.048 -0.069 0.000 1.293 160 H CB 0.164 29.901 29.762 -0.042 0.000 1.372 160 H HN 0.261 nan 8.280 nan 0.000 0.501 161 R N 0.396 120.839 120.500 -0.095 0.000 2.093 161 R HA -0.045 4.295 4.340 0.000 0.000 0.224 161 R C 2.482 178.685 176.300 -0.162 0.000 1.101 161 R CA 0.404 56.320 56.100 -0.307 0.000 0.979 161 R CB -0.798 29.064 30.300 -0.731 0.000 0.877 161 R HN 0.188 nan 8.270 nan 0.000 0.441 162 V N 1.587 121.396 119.914 -0.175 0.000 2.255 162 V HA -0.249 3.871 4.120 0.000 0.000 0.247 162 V C 2.571 178.635 176.094 -0.049 0.000 1.051 162 V CA 2.035 64.237 62.300 -0.163 0.000 1.018 162 V CB -1.030 30.473 31.823 -0.533 0.000 0.641 162 V HN 0.299 nan 8.190 nan 0.000 0.445 163 A N 0.597 123.379 122.820 -0.063 0.000 1.873 163 A HA -0.176 4.144 4.320 0.000 0.000 0.218 163 A C 2.472 180.038 177.584 -0.031 0.000 1.193 163 A CA 2.328 54.344 52.037 -0.035 0.000 0.629 163 A CB -1.543 17.431 19.000 -0.044 0.000 0.826 163 A HN 0.559 nan 8.150 nan 0.000 0.447 164 G N -0.991 107.776 108.800 -0.055 0.000 2.574 164 G HA2 -0.170 3.790 3.960 0.000 0.000 0.220 164 G HA3 -0.170 3.790 3.960 0.000 0.000 0.220 164 G C 1.001 175.901 174.900 -0.001 0.000 1.173 164 G CA 1.399 46.469 45.100 -0.049 0.000 0.772 164 G HN 0.481 nan 8.290 nan 0.000 0.585 165 T N 3.285 117.861 114.554 0.036 0.000 2.829 165 T HA 0.354 4.704 4.350 0.000 0.000 0.293 165 T C -2.235 172.519 174.700 0.089 0.000 0.970 165 T CA -0.632 61.528 62.100 0.099 0.000 1.168 165 T CB 1.253 70.230 68.868 0.182 0.000 0.911 165 T HN -0.009 nan 8.240 nan 0.000 0.535 166 P HA 0.144 nan 4.420 nan 0.000 0.267 166 P C 0.351 177.699 177.300 0.080 0.000 1.205 166 P CA -0.210 62.934 63.100 0.075 0.000 0.765 166 P CB 0.390 32.138 31.700 0.081 0.000 0.828 167 A N 4.426 127.279 122.820 0.054 0.000 2.310 167 A HA -0.237 4.083 4.320 0.000 0.000 0.216 167 A C 1.464 179.058 177.584 0.018 0.000 1.197 167 A CA 1.554 53.619 52.037 0.046 0.000 0.690 167 A CB -1.000 18.019 19.000 0.032 0.000 0.779 167 A HN 0.681 nan 8.150 nan 0.000 0.496 168 K N -2.550 117.849 120.400 -0.003 0.000 2.380 168 K HA 0.151 4.471 4.320 0.000 0.000 0.198 168 K C 0.275 176.716 176.600 -0.265 0.000 1.070 168 K CA 0.496 56.711 56.287 -0.120 0.000 1.040 168 K CB 0.044 32.462 32.500 -0.136 0.000 0.903 168 K HN 0.530 nan 8.250 nan 0.000 0.549 169 H N 1.072 120.161 119.070 0.031 0.000 2.475 169 H HA 0.293 4.849 4.556 0.000 0.000 0.276 169 H C -0.667 174.684 175.328 0.039 0.000 1.126 169 H CA -0.489 55.574 56.048 0.025 0.000 1.023 169 H CB 0.595 30.374 29.762 0.028 0.000 1.669 169 H HN -0.035 nan 8.280 nan 0.000 0.573 170 R N 0.703 121.266 120.500 0.106 0.000 2.347 170 R HA 0.218 4.558 4.340 0.000 0.000 0.304 170 R C 0.787 177.059 176.300 -0.047 0.000 1.072 170 R CA -0.241 55.919 56.100 0.100 0.000 0.980 170 R CB 0.900 31.302 30.300 0.170 0.000 0.986 170 R HN 0.288 nan 8.270 nan 0.000 0.448 171 G N 0.469 109.157 108.800 -0.187 0.000 2.716 171 G HA2 -0.005 3.955 3.960 0.000 0.000 0.251 171 G HA3 -0.005 3.955 3.960 0.000 0.000 0.251 171 G C 0.687 175.399 174.900 -0.313 0.000 1.224 171 G CA -0.340 44.589 45.100 -0.286 0.000 0.891 171 G HN 0.678 nan 8.290 nan 0.000 0.561 172 T N -2.505 111.906 114.554 -0.238 0.000 3.054 172 T HA 0.189 4.539 4.350 0.000 0.000 0.255 172 T C 0.704 175.328 174.700 -0.127 0.000 1.035 172 T CA -0.187 61.826 62.100 -0.144 0.000 0.941 172 T CB 0.235 69.045 68.868 -0.097 0.000 1.026 172 T HN 0.356 nan 8.240 nan 0.000 0.533 173 N N 0.759 119.340 118.700 -0.199 0.000 2.651 173 N HA 0.215 4.956 4.740 0.000 0.000 0.277 173 N C -1.742 173.745 175.510 -0.038 0.000 1.787 173 N CA -0.607 52.393 53.050 -0.083 0.000 0.818 173 N CB 0.026 38.477 38.487 -0.060 0.000 1.316 173 N HN 0.222 nan 8.380 nan 0.000 0.503 174 Y N 0.938 121.311 120.300 0.122 0.000 2.496 174 Y HA 0.224 4.774 4.550 0.000 0.000 0.334 174 Y C 0.911 176.897 175.900 0.143 0.000 1.080 174 Y CA -0.323 57.909 58.100 0.219 0.000 1.355 174 Y CB 0.610 39.238 38.460 0.279 0.000 1.193 174 Y HN 0.204 nan 8.280 nan 0.000 0.523 175 S N 4.064 119.928 115.700 0.274 0.000 2.736 175 S HA 0.680 5.150 4.470 0.000 0.000 0.285 175 S C -1.037 173.512 174.600 -0.084 0.000 1.163 175 S CA -0.861 57.384 58.200 0.074 0.000 1.025 175 S CB 0.343 63.571 63.200 0.048 0.000 1.030 175 S HN 0.498 nan 8.310 nan 0.000 0.486 176 I N 4.048 124.520 120.570 -0.163 0.000 2.359 176 I HA 0.441 4.611 4.170 0.000 0.000 0.294 176 I C -0.709 175.329 176.117 -0.131 0.000 0.987 176 I CA -0.971 60.179 61.300 -0.250 0.000 1.225 176 I CB 1.210 39.018 38.000 -0.320 0.000 1.366 176 I HN 0.532 nan 8.210 nan 0.000 0.466 177 I N 5.433 125.931 120.570 -0.119 0.000 2.562 177 I HA 0.407 4.578 4.170 0.000 0.000 0.301 177 I C -0.420 175.646 176.117 -0.086 0.000 1.003 177 I CA -1.183 60.069 61.300 -0.080 0.000 1.127 177 I CB 1.290 39.254 38.000 -0.061 0.000 1.304 177 I HN 0.465 nan 8.210 nan 0.000 0.446 178 N N 4.971 123.628 118.700 -0.072 0.000 2.576 178 N HA 0.289 5.029 4.740 0.000 0.000 0.269 178 N C -0.751 174.715 175.510 -0.072 0.000 1.058 178 N CA -0.612 52.391 53.050 -0.077 0.000 0.860 178 N CB 1.305 39.745 38.487 -0.078 0.000 1.249 178 N HN 0.333 nan 8.380 nan 0.000 0.525 179 M N 2.248 121.805 119.600 -0.071 0.000 2.802 179 M HA 0.024 4.504 4.480 0.000 0.000 0.335 179 M C 0.630 176.875 176.300 -0.092 0.000 1.744 179 M CA 0.120 55.379 55.300 -0.069 0.000 1.363 179 M CB -1.354 31.209 32.600 -0.061 0.000 1.965 179 M HN 0.320 nan 8.290 nan 0.000 0.460 180 V N 0.169 120.034 119.914 -0.082 0.000 3.871 180 V HA 0.643 4.763 4.120 0.000 0.000 0.274 180 V C -0.012 176.032 176.094 -0.083 0.000 1.104 180 V CA -0.821 61.421 62.300 -0.097 0.000 0.852 180 V CB 0.981 32.758 31.823 -0.077 0.000 1.222 180 V HN 0.580 nan 8.190 nan 0.000 0.420 181 D N -1.531 118.829 120.400 -0.066 0.000 2.696 181 D HA 0.706 5.346 4.640 0.000 0.000 0.251 181 D C 0.565 176.861 176.300 -0.007 0.000 1.188 181 D CA 0.135 54.118 54.000 -0.028 0.000 0.876 181 D CB 1.875 42.678 40.800 0.006 0.000 1.334 181 D HN 0.790 nan 8.370 nan 0.000 0.540 182 A N 4.211 127.035 122.820 0.006 0.000 1.873 182 A HA -0.171 4.149 4.320 0.000 0.000 0.218 182 A C 1.702 179.300 177.584 0.024 0.000 1.193 182 A CA 1.314 53.361 52.037 0.018 0.000 0.629 182 A CB -0.347 18.677 19.000 0.040 0.000 0.826 182 A HN 0.668 nan 8.150 nan 0.000 0.447 183 M N 0.837 120.465 119.600 0.046 0.000 2.618 183 M HA 0.002 4.482 4.480 0.000 0.000 0.240 183 M C 1.724 178.039 176.300 0.025 0.000 1.123 183 M CA 1.430 56.755 55.300 0.041 0.000 1.060 183 M CB -1.516 31.142 32.600 0.096 0.000 1.535 183 M HN 0.661 nan 8.290 nan 0.000 0.507 184 T N -2.571 112.002 114.554 0.031 0.000 3.085 184 T HA -0.010 4.340 4.350 0.000 0.000 0.263 184 T C 1.338 176.052 174.700 0.023 0.000 1.127 184 T CA 0.957 63.083 62.100 0.044 0.000 1.103 184 T CB -0.292 68.600 68.868 0.041 0.000 0.921 184 T HN 0.212 nan 8.240 nan 0.000 0.510 185 N N 1.601 120.302 118.700 0.003 0.000 2.463 185 N HA 0.083 4.823 4.740 0.000 0.000 0.181 185 N C 0.455 175.958 175.510 -0.011 0.000 1.078 185 N CA 0.446 53.493 53.050 -0.005 0.000 0.902 185 N CB 0.022 38.501 38.487 -0.013 0.000 0.970 185 N HN 0.626 nan 8.380 nan 0.000 0.451 186 Q N 0.588 120.378 119.800 -0.017 0.000 2.842 186 Q HA 0.306 4.647 4.340 0.000 0.000 0.323 186 Q C -2.495 173.501 176.000 -0.006 0.000 1.111 186 Q CA -1.760 54.025 55.803 -0.029 0.000 1.047 186 Q CB 1.050 29.742 28.738 -0.077 0.000 1.280 186 Q HN 0.072 nan 8.270 nan 0.000 0.475 187 P HA -0.121 nan 4.420 nan 0.000 0.262 187 P C -0.458 176.856 177.300 0.023 0.000 1.182 187 P CA -0.182 62.943 63.100 0.041 0.000 0.761 187 P CB 0.460 32.195 31.700 0.058 0.000 0.795 188 L N 4.333 125.555 121.223 -0.002 0.000 2.456 188 L HA 0.070 4.410 4.340 0.000 0.000 0.272 188 L C 0.128 177.009 176.870 0.018 0.000 1.189 188 L CA -0.265 54.534 54.840 -0.067 0.000 0.846 188 L CB -0.085 41.808 42.059 -0.277 0.000 1.111 188 L HN 0.249 nan 8.230 nan 0.000 0.475 189 L N 5.307 126.551 121.223 0.036 0.000 2.477 189 L HA 0.378 4.718 4.340 0.000 0.000 0.272 189 L C 1.086 178.088 176.870 0.220 0.000 1.157 189 L CA 1.327 56.226 54.840 0.098 0.000 0.889 189 L CB 0.186 42.281 42.059 0.060 0.000 1.158 189 L HN 0.858 nan 8.230 nan 0.000 0.473 190 G N 3.347 112.262 108.800 0.192 0.000 2.143 190 G HA2 -0.343 3.617 3.960 0.000 0.000 0.249 190 G HA3 -0.343 3.617 3.960 0.000 0.000 0.249 190 G C 0.179 175.175 174.900 0.161 0.000 0.981 190 G CA 0.443 45.641 45.100 0.163 0.000 0.665 190 G HN 0.628 nan 8.290 nan 0.000 0.528 191 Y N 0.994 121.305 120.300 0.020 0.000 2.708 191 Y HA 0.296 4.846 4.550 0.000 0.000 0.287 191 Y C 2.428 178.381 175.900 0.089 0.000 1.145 191 Y CA 0.339 58.453 58.100 0.024 0.000 1.249 191 Y CB -0.185 38.252 38.460 -0.038 0.000 1.152 191 Y HN 0.213 nan 8.280 nan 0.000 0.532 192 T N 0.450 115.108 114.554 0.172 0.000 2.624 192 T HA -0.260 4.090 4.350 0.000 0.000 0.266 192 T C 1.947 176.723 174.700 0.127 0.000 1.050 192 T CA 2.031 64.212 62.100 0.136 0.000 1.163 192 T CB -0.083 68.845 68.868 0.101 0.000 0.861 192 T HN 0.249 nan 8.240 nan 0.000 0.443 193 I N -0.249 120.392 120.570 0.118 0.000 2.133 193 I HA -0.096 4.074 4.170 0.000 0.000 0.238 193 I C 2.169 178.248 176.117 -0.064 0.000 1.074 193 I CA 1.393 62.757 61.300 0.106 0.000 1.342 193 I CB -1.418 36.688 38.000 0.176 0.000 1.053 193 I HN 0.301 nan 8.210 nan 0.000 0.404 194 Y N 2.370 122.590 120.300 -0.133 0.000 2.030 194 Y HA -0.412 4.138 4.550 0.000 0.000 0.272 194 Y C 2.844 178.678 175.900 -0.111 0.000 1.185 194 Y CA 3.027 61.053 58.100 -0.123 0.000 1.120 194 Y CB -0.674 37.811 38.460 0.041 0.000 0.955 194 Y HN 0.132 nan 8.280 nan 0.000 0.495 195 T N 1.234 115.981 114.554 0.322 0.000 2.699 195 T HA -0.295 4.055 4.350 0.000 0.000 0.268 195 T C 1.805 176.473 174.700 -0.054 0.000 1.036 195 T CA 2.187 64.374 62.100 0.145 0.000 1.147 195 T CB -0.370 68.607 68.868 0.181 0.000 0.862 195 T HN 0.439 nan 8.240 nan 0.000 0.446 196 M N 0.402 119.949 119.600 -0.089 0.000 2.296 196 M HA 0.031 4.511 4.480 0.000 0.000 0.265 196 M C 2.739 178.820 176.300 -0.365 0.000 1.064 196 M CA 1.070 56.298 55.300 -0.120 0.000 1.109 196 M CB -0.369 32.253 32.600 0.037 0.000 1.396 196 M HN 0.309 nan 8.290 nan 0.000 0.430 197 A N 0.712 123.145 122.820 -0.645 0.000 1.854 197 A HA -0.115 4.205 4.320 0.000 0.000 0.214 197 A C 2.149 179.457 177.584 -0.459 0.000 1.192 197 A CA 1.228 52.789 52.037 -0.793 0.000 0.611 197 A CB -0.295 18.192 19.000 -0.855 0.000 0.832 197 A HN 0.222 nan 8.150 nan 0.000 0.442 198 K N -0.069 120.078 120.400 -0.422 0.000 2.032 198 K HA -0.128 4.192 4.320 0.000 0.000 0.209 198 K C 2.107 178.594 176.600 -0.189 0.000 1.048 198 K CA 1.324 57.431 56.287 -0.300 0.000 0.927 198 K CB -1.509 30.826 32.500 -0.275 0.000 0.712 198 K HN 0.456 nan 8.250 nan 0.000 0.441 199 G N 1.614 110.323 108.800 -0.152 0.000 2.649 199 G HA2 -0.363 3.597 3.960 0.000 0.000 0.220 199 G HA3 -0.363 3.597 3.960 0.000 0.000 0.220 199 G C 1.751 176.600 174.900 -0.086 0.000 1.189 199 G CA 2.294 47.338 45.100 -0.093 0.000 0.777 199 G HN 0.442 nan 8.290 nan 0.000 0.602 200 A N 0.187 122.944 122.820 -0.105 0.000 1.933 200 A HA 0.081 4.401 4.320 0.000 0.000 0.218 200 A C 2.366 179.893 177.584 -0.096 0.000 1.175 200 A CA 2.023 54.013 52.037 -0.079 0.000 0.628 200 A CB -0.414 18.561 19.000 -0.042 0.000 0.814 200 A HN 0.690 nan 8.150 nan 0.000 0.444 201 L N 0.222 121.365 121.223 -0.133 0.000 1.973 201 L HA -0.117 4.223 4.340 0.000 0.000 0.208 201 L C 1.950 178.769 176.870 -0.086 0.000 1.073 201 L CA 2.609 57.379 54.840 -0.118 0.000 0.746 201 L CB -1.579 40.385 42.059 -0.158 0.000 0.891 201 L HN 0.517 nan 8.230 nan 0.000 0.433 202 E N 0.135 120.283 120.200 -0.086 0.000 2.068 202 E HA -0.260 4.090 4.350 0.000 0.000 0.207 202 E C 2.049 178.621 176.600 -0.048 0.000 1.032 202 E CA 1.621 57.983 56.400 -0.062 0.000 0.839 202 E CB -0.915 28.751 29.700 -0.057 0.000 0.758 202 E HN 0.720 nan 8.360 nan 0.000 0.457 203 G N 1.014 109.785 108.800 -0.048 0.000 2.485 203 G HA2 -0.261 3.699 3.960 0.000 0.000 0.221 203 G HA3 -0.261 3.699 3.960 0.000 0.000 0.221 203 G C 1.416 176.295 174.900 -0.035 0.000 1.115 203 G CA 0.676 45.753 45.100 -0.038 0.000 0.751 203 G HN 0.086 nan 8.290 nan 0.000 0.567 204 L N 1.179 122.378 121.223 -0.040 0.000 1.948 204 L HA -0.040 4.301 4.340 0.000 0.000 0.212 204 L C 2.838 179.702 176.870 -0.011 0.000 1.074 204 L CA 2.731 57.560 54.840 -0.019 0.000 0.753 204 L CB -1.432 40.614 42.059 -0.021 0.000 0.888 204 L HN 0.190 nan 8.230 nan 0.000 0.432 205 T N 0.320 114.858 114.554 -0.027 0.000 2.680 205 T HA -0.267 4.083 4.350 0.000 0.000 0.268 205 T C 1.964 176.654 174.700 -0.017 0.000 1.033 205 T CA 2.050 64.135 62.100 -0.026 0.000 1.152 205 T CB -0.214 68.632 68.868 -0.035 0.000 0.859 205 T HN 0.385 nan 8.240 nan 0.000 0.452 206 R N 0.257 120.747 120.500 -0.017 0.000 2.090 206 R HA 0.060 4.401 4.340 0.000 0.000 0.228 206 R C 2.933 179.230 176.300 -0.006 0.000 1.110 206 R CA 1.219 57.311 56.100 -0.013 0.000 0.973 206 R CB -0.430 29.861 30.300 -0.015 0.000 0.869 206 R HN 0.224 nan 8.270 nan 0.000 0.440 207 S N 0.495 116.194 115.700 -0.002 0.000 2.371 207 S HA -0.053 4.417 4.470 0.000 0.000 0.224 207 S C 2.018 176.632 174.600 0.024 0.000 1.029 207 S CA 0.969 59.174 58.200 0.009 0.000 0.978 207 S CB -0.077 63.127 63.200 0.008 0.000 0.833 207 S HN 0.424 nan 8.310 nan 0.000 0.466 208 A N 1.814 124.650 122.820 0.026 0.000 1.859 208 A HA -0.010 4.310 4.320 0.000 0.000 0.217 208 A C 2.433 180.025 177.584 0.014 0.000 1.198 208 A CA 2.221 54.273 52.037 0.026 0.000 0.629 208 A CB -1.591 17.417 19.000 0.013 0.000 0.830 208 A HN 0.683 nan 8.150 nan 0.000 0.446 209 A N -0.659 122.161 122.820 0.000 0.000 1.859 209 A HA -0.119 4.201 4.320 0.000 0.000 0.217 209 A C 2.171 179.754 177.584 -0.002 0.000 1.198 209 A CA 1.993 54.027 52.037 -0.006 0.000 0.629 209 A CB -0.974 18.016 19.000 -0.016 0.000 0.830 209 A HN 0.796 nan 8.150 nan 0.000 0.446 210 L N -0.207 121.015 121.223 -0.002 0.000 1.976 210 L HA -0.301 4.039 4.340 0.000 0.000 0.223 210 L C 2.472 179.347 176.870 0.009 0.000 1.081 210 L CA 2.999 57.839 54.840 0.000 0.000 0.784 210 L CB -0.682 41.379 42.059 0.003 0.000 0.896 210 L HN 0.652 nan 8.230 nan 0.000 0.438 211 E N -0.930 119.281 120.200 0.018 0.000 2.077 211 E HA -0.203 4.147 4.350 0.000 0.000 0.193 211 E C 2.045 178.663 176.600 0.029 0.000 0.989 211 E CA 1.419 57.836 56.400 0.028 0.000 0.800 211 E CB -0.207 29.517 29.700 0.041 0.000 0.746 211 E HN 0.593 nan 8.360 nan 0.000 0.452 212 L N 0.192 121.433 121.223 0.029 0.000 2.599 212 L HA 0.137 4.478 4.340 0.000 0.000 0.230 212 L C 2.260 179.148 176.870 0.030 0.000 1.141 212 L CA 0.182 55.041 54.840 0.032 0.000 0.877 212 L CB -0.219 41.862 42.059 0.038 0.000 1.009 212 L HN 0.204 nan 8.230 nan 0.000 0.447 213 A N 1.454 124.284 122.820 0.017 0.000 1.883 213 A HA -0.137 4.183 4.320 0.000 0.000 0.217 213 A C 0.023 177.619 177.584 0.020 0.000 1.186 213 A CA 1.589 53.631 52.037 0.008 0.000 0.624 213 A CB -1.699 17.294 19.000 -0.011 0.000 0.822 213 A HN 0.270 nan 8.150 nan 0.000 0.444 214 P HA -0.127 nan 4.420 nan 0.000 0.218 214 P C 0.931 178.253 177.300 0.037 0.000 1.146 214 P CA 0.896 64.011 63.100 0.025 0.000 0.813 214 P CB -0.090 31.623 31.700 0.021 0.000 0.778 215 L N -1.029 120.221 121.223 0.044 0.000 2.629 215 L HA 0.097 4.437 4.340 0.000 0.000 0.230 215 L C 0.439 177.381 176.870 0.119 0.000 1.151 215 L CA 0.186 55.063 54.840 0.062 0.000 0.924 215 L CB -0.537 41.534 42.059 0.020 0.000 1.137 215 L HN 0.037 nan 8.230 nan 0.000 0.457 216 Q N -0.418 119.442 119.800 0.101 0.000 2.494 216 Q HA -0.209 4.131 4.340 0.000 0.000 0.266 216 Q C 0.005 176.111 176.000 0.176 0.000 1.053 216 Q CA 0.928 56.807 55.803 0.125 0.000 1.029 216 Q CB -2.034 26.795 28.738 0.153 0.000 1.423 216 Q HN 0.514 nan 8.270 nan 0.000 0.516 217 I N 2.067 122.717 120.570 0.133 0.000 2.291 217 I HA 0.130 4.300 4.170 0.000 0.000 0.292 217 I C 0.828 177.000 176.117 0.091 0.000 1.064 217 I CA -0.133 61.262 61.300 0.157 0.000 1.269 217 I CB 0.525 38.592 38.000 0.111 0.000 1.418 217 I HN -0.127 nan 8.210 nan 0.000 0.485 218 R N 5.822 126.381 120.500 0.098 0.000 2.351 218 R HA 0.301 4.641 4.340 0.000 0.000 0.318 218 R C -0.850 175.450 176.300 0.001 0.000 1.055 218 R CA -0.305 55.815 56.100 0.034 0.000 0.968 218 R CB 0.702 31.019 30.300 0.029 0.000 0.974 218 R HN 0.347 nan 8.270 nan 0.000 0.439 219 V N 4.171 124.075 119.914 -0.017 0.000 2.313 219 V HA 0.267 4.387 4.120 0.000 0.000 0.278 219 V C -0.134 175.941 176.094 -0.031 0.000 1.017 219 V CA -0.976 61.302 62.300 -0.038 0.000 0.823 219 V CB 1.073 32.876 31.823 -0.033 0.000 1.010 219 V HN 0.663 nan 8.190 nan 0.000 0.443 220 N N 2.439 121.119 118.700 -0.034 0.000 2.402 220 N HA 0.728 5.468 4.740 0.000 0.000 0.294 220 N C 0.102 175.592 175.510 -0.033 0.000 1.203 220 N CA -0.200 52.836 53.050 -0.023 0.000 0.838 220 N CB 2.466 40.949 38.487 -0.006 0.000 1.306 220 N HN 0.775 nan 8.380 nan 0.000 0.510 221 G N -0.837 107.947 108.800 -0.027 0.000 2.441 221 G HA2 0.589 4.549 3.960 0.000 0.000 0.334 221 G HA3 0.589 4.549 3.960 0.000 0.000 0.334 221 G C -1.143 173.745 174.900 -0.021 0.000 1.161 221 G CA -0.340 44.740 45.100 -0.033 0.000 0.935 221 G HN 0.285 nan 8.290 nan 0.000 0.488 222 V N 0.727 120.625 119.914 -0.027 0.000 2.488 222 V HA 0.618 4.738 4.120 0.000 0.000 0.293 222 V C 0.405 176.482 176.094 -0.028 0.000 1.027 222 V CA -0.518 61.771 62.300 -0.018 0.000 0.862 222 V CB 1.608 33.425 31.823 -0.010 0.000 1.008 222 V HN 1.041 nan 8.190 nan 0.000 0.428 223 G N 6.376 115.160 108.800 -0.026 0.000 2.347 223 G HA2 0.720 4.680 3.960 0.000 0.000 0.314 223 G HA3 0.720 4.680 3.960 0.000 0.000 0.314 223 G C -2.925 171.962 174.900 -0.021 0.000 1.126 223 G CA -1.351 43.731 45.100 -0.030 0.000 0.929 223 G HN 0.489 nan 8.290 nan 0.000 0.441 224 P HA 0.404 nan 4.420 nan 0.000 0.293 224 P C 0.820 178.113 177.300 -0.013 0.000 1.304 224 P CA -0.137 62.949 63.100 -0.023 0.000 0.767 224 P CB 1.733 33.410 31.700 -0.038 0.000 1.247 225 G N -1.132 107.661 108.800 -0.012 0.000 2.766 225 G HA2 0.332 4.292 3.960 0.000 0.000 0.201 225 G HA3 0.332 4.292 3.960 0.000 0.000 0.201 225 G C -0.584 174.286 174.900 -0.050 0.000 1.177 225 G CA -0.003 45.110 45.100 0.022 0.000 0.773 225 G HN 0.330 nan 8.290 nan 0.000 0.648 226 L N 2.220 123.367 121.223 -0.126 0.000 2.518 226 L HA 0.501 4.841 4.340 0.000 0.000 0.262 226 L C -1.305 175.479 176.870 -0.145 0.000 0.982 226 L CA -0.330 54.396 54.840 -0.189 0.000 0.873 226 L CB 2.191 44.024 42.059 -0.376 0.000 1.198 226 L HN 0.055 nan 8.230 nan 0.000 0.427 227 S N 1.194 116.834 115.700 -0.100 0.000 2.561 227 S HA 0.403 4.873 4.470 0.000 0.000 0.303 227 S C 0.273 174.845 174.600 -0.048 0.000 1.110 227 S CA -0.700 57.460 58.200 -0.067 0.000 1.034 227 S CB 2.210 65.379 63.200 -0.052 0.000 1.010 227 S HN 0.558 nan 8.310 nan 0.000 0.482 228 V N 0.253 120.143 119.914 -0.040 0.000 5.746 228 V HA -0.181 3.939 4.120 0.000 0.000 0.220 228 V C -0.213 175.880 176.094 -0.002 0.000 0.688 228 V CA -0.021 62.268 62.300 -0.020 0.000 0.550 228 V CB -2.260 29.558 31.823 -0.008 0.000 0.219 228 V HN 0.654 nan 8.190 nan 0.000 0.512 229 L N 2.057 123.273 121.223 -0.012 0.000 2.534 229 L HA 0.185 4.525 4.340 0.000 0.000 0.271 229 L C 1.732 178.629 176.870 0.045 0.000 1.178 229 L CA 0.877 55.732 54.840 0.024 0.000 0.907 229 L CB 0.938 42.997 42.059 -0.000 0.000 1.164 229 L HN 0.407 nan 8.230 nan 0.000 0.482 230 V N 1.889 121.846 119.914 0.071 0.000 2.218 230 V HA -0.237 3.883 4.120 0.000 0.000 0.251 230 V C 0.637 176.761 176.094 0.050 0.000 1.057 230 V CA 2.051 64.389 62.300 0.063 0.000 1.022 230 V CB -0.630 31.241 31.823 0.080 0.000 0.645 230 V HN 1.043 nan 8.190 nan 0.000 0.451 231 D N -1.727 118.707 120.400 0.056 0.000 6.853 231 D HA 0.175 4.815 4.640 0.000 0.000 0.229 231 D C -1.576 174.747 176.300 0.039 0.000 1.806 231 D CA 0.165 54.194 54.000 0.048 0.000 1.967 231 D CB -0.080 40.740 40.800 0.034 0.000 4.039 231 D HN 0.579 nan 8.370 nan 0.000 0.738 232 D N 2.958 123.382 120.400 0.040 0.000 2.400 232 D HA 0.317 4.957 4.640 0.000 0.000 0.197 232 D C -1.426 174.891 176.300 0.028 0.000 1.295 232 D CA -0.450 53.567 54.000 0.028 0.000 0.878 232 D CB 0.565 41.377 40.800 0.020 0.000 1.659 232 D HN 0.472 nan 8.370 nan 0.000 0.546 240 G N 0.766 109.649 108.800 0.138 0.000 2.518 240 G HA2 -0.169 3.791 3.960 0.000 0.000 0.213 240 G HA3 -0.169 3.791 3.960 0.000 0.000 0.213 240 G C 1.340 176.345 174.900 0.174 0.000 1.226 240 G CA 1.224 46.396 45.100 0.120 0.000 0.822 240 G HN 0.632 nan 8.290 nan 0.000 0.546 241 H N 0.598 119.670 119.070 0.002 0.000 2.563 241 H HA 0.213 4.769 4.556 0.000 0.000 0.272 241 H C 2.030 177.323 175.328 -0.058 0.000 1.005 241 H CA 0.613 56.661 56.048 0.001 0.000 1.171 241 H CB -0.451 29.321 29.762 0.016 0.000 1.351 241 H HN 0.302 nan 8.280 nan 0.000 0.602 242 R N 1.184 121.592 120.500 -0.152 0.000 2.126 242 R HA -0.181 4.159 4.340 0.000 0.000 0.224 242 R C 2.503 178.757 176.300 -0.077 0.000 1.128 242 R CA 2.307 58.304 56.100 -0.172 0.000 0.895 242 R CB -0.365 29.888 30.300 -0.078 0.000 0.817 242 R HN 0.524 nan 8.270 nan 0.000 0.435 243 S N 0.955 116.651 115.700 -0.007 0.000 2.448 243 S HA -0.149 4.321 4.470 0.000 0.000 0.247 243 S C 1.034 175.653 174.600 0.032 0.000 1.033 243 S CA 1.391 59.602 58.200 0.018 0.000 1.003 243 S CB -0.244 62.975 63.200 0.032 0.000 0.786 243 S HN 0.250 nan 8.310 nan 0.000 0.495 244 K N 1.487 121.918 120.400 0.051 0.000 2.745 244 K HA 0.342 4.662 4.320 0.000 0.000 0.223 244 K C -0.524 176.156 176.600 0.135 0.000 1.057 244 K CA -0.044 56.307 56.287 0.108 0.000 1.217 244 K CB -0.066 32.541 32.500 0.178 0.000 0.993 244 K HN 0.329 nan 8.250 nan 0.000 0.478 245 V N 2.206 122.142 119.914 0.037 0.000 2.384 245 V HA 0.138 4.258 4.120 0.000 0.000 0.287 245 V C -1.708 174.394 176.094 0.013 0.000 1.020 245 V CA -1.713 60.607 62.300 0.033 0.000 0.850 245 V CB 1.927 33.699 31.823 -0.086 0.000 0.987 245 V HN -0.007 nan 8.190 nan 0.000 0.436 246 P HA -0.067 nan 4.420 nan 0.000 0.216 246 P C 0.175 177.412 177.300 -0.104 0.000 1.153 246 P CA 0.653 63.735 63.100 -0.030 0.000 0.848 246 P CB 0.297 31.982 31.700 -0.026 0.000 0.787 247 L N -0.880 120.225 121.223 -0.196 0.000 2.272 247 L HA 0.273 4.613 4.340 0.000 0.000 0.289 247 L C -0.083 176.531 176.870 -0.427 0.000 1.032 247 L CA -0.406 54.156 54.840 -0.464 0.000 0.810 247 L CB -0.284 41.380 42.059 -0.659 0.000 1.205 247 L HN 0.082 nan 8.230 nan 0.000 0.422 248 Y N 2.176 122.467 120.300 -0.015 0.000 3.717 248 Y HA -0.409 4.141 4.550 0.000 0.000 0.389 248 Y C 1.481 177.366 175.900 -0.024 0.000 1.263 248 Y CA 0.924 59.011 58.100 -0.021 0.000 2.057 248 Y CB -1.827 36.616 38.460 -0.029 0.000 0.874 248 Y HN 0.688 nan 8.280 nan 0.000 0.450 249 Q N -1.314 118.540 119.800 0.090 0.000 2.324 249 Q HA -0.254 4.086 4.340 0.000 0.000 0.200 249 Q C 0.522 176.534 176.000 0.019 0.000 0.645 249 Q CA 1.964 57.791 55.803 0.039 0.000 1.377 249 Q CB -1.046 27.716 28.738 0.039 0.000 1.486 249 Q HN 0.847 nan 8.270 nan 0.000 0.796 250 R N 1.040 121.573 120.500 0.056 0.000 2.643 250 R HA 0.585 4.925 4.340 0.000 0.000 0.272 250 R C -0.301 175.981 176.300 -0.030 0.000 0.995 250 R CA -0.428 55.675 56.100 0.006 0.000 1.032 250 R CB 0.874 31.182 30.300 0.014 0.000 1.126 250 R HN 0.012 nan 8.270 nan 0.000 0.505 251 D N 0.867 121.215 120.400 -0.086 0.000 2.387 251 D HA 0.092 4.733 4.640 0.000 0.000 0.251 251 D C -0.229 176.032 176.300 -0.066 0.000 1.141 251 D CA -0.591 53.334 54.000 -0.126 0.000 0.987 251 D CB 1.024 41.721 40.800 -0.171 0.000 1.116 251 D HN 0.612 nan 8.370 nan 0.000 0.491 252 S N -0.443 115.217 115.700 -0.066 0.000 2.614 252 S HA 0.400 4.870 4.470 0.000 0.000 0.265 252 S C 0.169 174.747 174.600 -0.038 0.000 1.303 252 S CA -0.504 57.676 58.200 -0.033 0.000 1.000 252 S CB 0.214 63.397 63.200 -0.028 0.000 0.935 252 S HN 0.680 nan 8.310 nan 0.000 0.551 253 S N 1.413 117.094 115.700 -0.031 0.000 2.654 253 S HA 0.677 5.147 4.470 0.000 0.000 0.283 253 S C 1.256 175.843 174.600 -0.023 0.000 1.180 253 S CA -0.445 57.737 58.200 -0.030 0.000 1.021 253 S CB 1.051 64.230 63.200 -0.035 0.000 1.018 253 S HN 1.315 nan 8.310 nan 0.000 0.532 254 A N 1.945 124.754 122.820 -0.018 0.000 1.986 254 A HA 0.062 4.382 4.320 0.000 0.000 0.220 254 A C 2.290 179.866 177.584 -0.012 0.000 1.171 254 A CA 1.984 54.013 52.037 -0.013 0.000 0.640 254 A CB -1.643 17.353 19.000 -0.007 0.000 0.811 254 A HN 1.335 nan 8.150 nan 0.000 0.451 255 A N 0.144 122.956 122.820 -0.014 0.000 1.841 255 A HA -0.217 4.103 4.320 0.000 0.000 0.216 255 A C 1.835 179.413 177.584 -0.011 0.000 1.199 255 A CA 1.670 53.700 52.037 -0.012 0.000 0.621 255 A CB -0.792 18.199 19.000 -0.016 0.000 0.835 255 A HN 0.612 nan 8.150 nan 0.000 0.445 256 E N -0.432 119.760 120.200 -0.014 0.000 2.331 256 E HA -0.112 4.238 4.350 0.000 0.000 0.199 256 E C 1.771 178.366 176.600 -0.008 0.000 1.008 256 E CA 1.137 57.532 56.400 -0.009 0.000 0.843 256 E CB -0.250 29.448 29.700 -0.002 0.000 0.761 256 E HN 0.460 nan 8.360 nan 0.000 0.507 257 V N 0.675 120.582 119.914 -0.011 0.000 2.500 257 V HA -0.184 3.937 4.120 0.000 0.000 0.243 257 V C 2.429 178.518 176.094 -0.008 0.000 1.039 257 V CA 1.548 63.841 62.300 -0.012 0.000 1.053 257 V CB -0.190 31.623 31.823 -0.017 0.000 0.695 257 V HN 0.325 nan 8.190 nan 0.000 0.463 258 S N 0.852 116.548 115.700 -0.007 0.000 2.356 258 S HA -0.250 4.220 4.470 0.000 0.000 0.223 258 S C 1.630 176.232 174.600 0.004 0.000 1.032 258 S CA 1.679 59.876 58.200 -0.005 0.000 1.005 258 S CB -0.688 62.508 63.200 -0.005 0.000 0.867 258 S HN 0.543 nan 8.310 nan 0.000 0.449 259 D N 2.090 122.496 120.400 0.009 0.000 2.116 259 D HA -0.094 4.546 4.640 0.000 0.000 0.193 259 D C 2.164 178.490 176.300 0.043 0.000 0.998 259 D CA 1.279 55.294 54.000 0.025 0.000 0.836 259 D CB -1.107 39.701 40.800 0.013 0.000 0.951 259 D HN 0.319 nan 8.370 nan 0.000 0.449 260 V N 0.906 120.830 119.914 0.015 0.000 2.236 260 V HA -0.318 3.802 4.120 0.000 0.000 0.255 260 V C 2.673 178.817 176.094 0.083 0.000 1.068 260 V CA 1.894 64.210 62.300 0.026 0.000 1.044 260 V CB -0.861 30.964 31.823 0.004 0.000 0.653 260 V HN 0.100 nan 8.190 nan 0.000 0.448 261 V N -0.809 119.132 119.914 0.045 0.000 2.343 261 V HA -0.235 3.885 4.120 0.000 0.000 0.247 261 V C 2.244 178.363 176.094 0.041 0.000 1.051 261 V CA 1.934 64.253 62.300 0.031 0.000 1.036 261 V CB -0.682 31.134 31.823 -0.011 0.000 0.654 261 V HN 0.379 nan 8.190 nan 0.000 0.451 262 I N -0.401 120.195 120.570 0.043 0.000 2.091 262 I HA -0.253 3.917 4.170 0.000 0.000 0.239 262 I C 2.193 178.362 176.117 0.088 0.000 1.061 262 I CA 1.593 62.911 61.300 0.030 0.000 1.317 262 I CB -0.800 37.220 38.000 0.032 0.000 1.031 262 I HN 0.290 nan 8.210 nan 0.000 0.401 263 F N 0.910 120.855 119.950 -0.008 0.000 2.027 263 F HA -0.316 4.211 4.527 0.000 0.000 0.297 263 F C 2.388 178.193 175.800 0.008 0.000 1.129 263 F CA 1.881 59.884 58.000 0.006 0.000 1.195 263 F CB -0.517 38.487 39.000 0.006 0.000 0.960 263 F HN -0.040 nan 8.300 nan 0.000 0.485 264 L N -0.669 120.670 121.223 0.194 0.000 2.151 264 L HA -0.375 3.965 4.340 0.000 0.000 0.215 264 L C 2.547 179.398 176.870 -0.031 0.000 1.084 264 L CA 1.893 56.778 54.840 0.075 0.000 0.764 264 L CB -1.646 40.468 42.059 0.092 0.000 0.891 264 L HN 0.422 nan 8.230 nan 0.000 0.435 265 C N -0.855 118.427 119.300 -0.030 0.000 2.504 265 C HA 0.024 4.484 4.460 0.000 0.000 0.279 265 C C 2.149 177.130 174.990 -0.016 0.000 1.358 265 C CA 0.133 59.137 59.018 -0.023 0.000 1.747 265 C CB -0.250 27.457 27.740 -0.055 0.000 2.037 265 C HN 0.637 nan 8.230 nan 0.000 0.503 266 S N 1.396 117.058 115.700 -0.063 0.000 2.587 266 S HA 0.066 4.536 4.470 0.000 0.000 0.260 266 S C 1.410 175.930 174.600 -0.134 0.000 1.353 266 S CA 0.578 58.732 58.200 -0.076 0.000 0.995 266 S CB 0.615 63.746 63.200 -0.115 0.000 0.912 266 S HN 0.632 nan 8.310 nan 0.000 0.568 267 S N 1.439 117.078 115.700 -0.102 0.000 2.348 267 S HA -0.138 4.332 4.470 0.000 0.000 0.221 267 S C 1.283 175.803 174.600 -0.133 0.000 1.033 267 S CA 1.113 59.258 58.200 -0.092 0.000 1.010 267 S CB -0.942 62.222 63.200 -0.059 0.000 0.891 267 S HN 0.795 nan 8.310 nan 0.000 0.442 268 K N 1.772 122.063 120.400 -0.182 0.000 2.795 268 K HA 0.233 4.553 4.320 0.000 0.000 0.223 268 K C 0.727 177.119 176.600 -0.347 0.000 0.965 268 K CA 0.470 56.638 56.287 -0.198 0.000 1.092 268 K CB -0.351 32.064 32.500 -0.142 0.000 0.900 268 K HN 0.562 nan 8.250 nan 0.000 0.483 269 A N 0.059 122.677 122.820 -0.338 0.000 2.674 269 A HA 0.072 4.392 4.320 0.000 0.000 0.274 269 A C 0.933 178.466 177.584 -0.084 0.000 1.065 269 A CA -0.486 51.375 52.037 -0.294 0.000 0.978 269 A CB 0.246 18.920 19.000 -0.544 0.000 1.242 269 A HN 0.190 nan 8.150 nan 0.000 0.583 270 K N -1.020 119.356 120.400 -0.041 0.000 2.218 270 K HA -0.187 4.133 4.320 0.000 0.000 0.205 270 K C 1.429 178.061 176.600 0.054 0.000 1.046 270 K CA 1.882 58.175 56.287 0.011 0.000 0.933 270 K CB -0.369 32.149 32.500 0.030 0.000 0.728 270 K HN 0.515 nan 8.250 nan 0.000 0.454 271 Y N 1.541 121.832 120.300 -0.015 0.000 2.365 271 Y HA 0.128 4.678 4.550 0.000 0.000 0.293 271 Y C 0.562 176.472 175.900 0.016 0.000 1.119 271 Y CA -0.039 58.065 58.100 0.006 0.000 1.203 271 Y CB 0.329 38.795 38.460 0.011 0.000 1.026 271 Y HN -0.137 nan 8.280 nan 0.000 0.549 272 I N 1.610 122.248 120.570 0.114 0.000 2.691 272 I HA -0.039 4.131 4.170 0.000 0.000 0.288 272 I C 0.343 176.456 176.117 -0.006 0.000 1.143 272 I CA 0.792 62.130 61.300 0.063 0.000 1.364 272 I CB -0.453 37.604 38.000 0.096 0.000 1.435 272 I HN 0.006 nan 8.210 nan 0.000 0.551 273 T N 4.030 118.556 114.554 -0.046 0.000 2.907 273 T HA 0.599 4.949 4.350 0.000 0.000 0.292 273 T C 0.656 175.340 174.700 -0.027 0.000 1.043 273 T CA 0.328 62.403 62.100 -0.042 0.000 1.003 273 T CB 1.619 70.446 68.868 -0.067 0.000 1.084 273 T HN 0.919 nan 8.240 nan 0.000 0.483 274 G N 2.141 110.929 108.800 -0.019 0.000 2.143 274 G HA2 -0.185 3.775 3.960 0.000 0.000 0.249 274 G HA3 -0.185 3.775 3.960 0.000 0.000 0.249 274 G C 0.154 175.049 174.900 -0.008 0.000 0.981 274 G CA 0.573 45.663 45.100 -0.017 0.000 0.665 274 G HN 1.378 nan 8.290 nan 0.000 0.528 275 T N -2.409 112.145 114.554 0.001 0.000 2.841 275 T HA 0.568 4.918 4.350 0.000 0.000 0.283 275 T C 0.100 174.803 174.700 0.006 0.000 1.000 275 T CA -0.336 61.768 62.100 0.007 0.000 0.977 275 T CB 2.026 70.907 68.868 0.022 0.000 0.979 275 T HN 0.601 nan 8.240 nan 0.000 0.446 276 C N 3.825 123.125 119.300 -0.001 0.000 2.394 276 C HA 0.590 5.050 4.460 0.000 0.000 0.362 276 C C 0.608 175.599 174.990 0.002 0.000 1.268 276 C CA -0.670 58.345 59.018 -0.004 0.000 1.828 276 C CB -0.697 27.034 27.740 -0.014 0.000 2.442 276 C HN 0.786 nan 8.230 nan 0.000 0.549 277 V N 5.084 125.002 119.914 0.005 0.000 2.481 277 V HA 0.281 4.402 4.120 0.000 0.000 0.286 277 V C 0.245 176.337 176.094 -0.004 0.000 1.042 277 V CA -0.526 61.776 62.300 0.004 0.000 0.928 277 V CB 1.263 33.091 31.823 0.009 0.000 0.986 277 V HN 0.760 nan 8.190 nan 0.000 0.462 278 K N 2.876 123.273 120.400 -0.005 0.000 2.234 278 K HA 0.483 4.803 4.320 0.000 0.000 0.282 278 K C -0.558 176.040 176.600 -0.004 0.000 1.039 278 K CA -0.340 55.945 56.287 -0.003 0.000 0.928 278 K CB 1.487 33.987 32.500 -0.000 0.000 1.039 278 K HN 0.465 nan 8.250 nan 0.000 0.470 279 V N 3.180 123.092 119.914 -0.003 0.000 2.666 279 V HA -0.004 4.116 4.120 0.000 0.000 0.306 279 V C 0.016 176.111 176.094 0.001 0.000 1.156 279 V CA -0.372 61.926 62.300 -0.003 0.000 1.274 279 V CB 0.024 31.841 31.823 -0.009 0.000 1.536 279 V HN 0.834 nan 8.190 nan 0.000 0.640 280 D N 0.521 120.929 120.400 0.014 0.000 2.389 280 D HA 0.197 4.837 4.640 0.000 0.000 0.206 280 D C 1.566 177.889 176.300 0.039 0.000 1.055 280 D CA 0.832 54.854 54.000 0.036 0.000 0.856 280 D CB 0.662 41.509 40.800 0.079 0.000 0.957 280 D HN 0.505 nan 8.370 nan 0.000 0.509 281 G N -0.657 108.152 108.800 0.015 0.000 2.132 281 G HA2 -0.001 3.959 3.960 0.000 0.000 0.234 281 G HA3 -0.001 3.959 3.960 0.000 0.000 0.234 281 G C 1.187 176.074 174.900 -0.022 0.000 0.989 281 G CA 0.490 45.579 45.100 -0.018 0.000 0.676 281 G HN 1.351 nan 8.290 nan 0.000 0.522 282 G N -1.387 107.417 108.800 0.007 0.000 2.258 282 G HA2 -0.306 3.654 3.960 0.000 0.000 0.233 282 G HA3 -0.306 3.654 3.960 0.000 0.000 0.233 282 G C 1.143 176.087 174.900 0.073 0.000 1.006 282 G CA 1.211 46.320 45.100 0.015 0.000 0.620 282 G HN 1.327 nan 8.290 nan 0.000 0.511 283 Y N 2.840 123.113 120.300 -0.046 0.000 2.096 283 Y HA -0.281 4.269 4.550 0.000 0.000 0.276 283 Y C 3.119 179.002 175.900 -0.028 0.000 1.209 283 Y CA 2.978 61.056 58.100 -0.036 0.000 1.137 283 Y CB -0.596 37.841 38.460 -0.037 0.000 0.956 283 Y HN 0.623 nan 8.280 nan 0.000 0.506 284 S N -0.795 114.885 115.700 -0.033 0.000 2.555 284 S HA -0.094 4.377 4.470 0.000 0.000 0.230 284 S C 1.899 176.439 174.600 -0.100 0.000 0.978 284 S CA 0.964 59.102 58.200 -0.102 0.000 0.934 284 S CB -0.727 62.450 63.200 -0.038 0.000 0.766 284 S HN 0.489 nan 8.310 nan 0.000 0.533 285 L N 2.034 123.212 121.223 -0.074 0.000 2.376 285 L HA 0.045 4.385 4.340 0.000 0.000 0.219 285 L C 1.618 178.437 176.870 -0.085 0.000 1.133 285 L CA 0.737 55.539 54.840 -0.064 0.000 0.816 285 L CB -0.947 41.089 42.059 -0.039 0.000 0.933 285 L HN 0.495 nan 8.230 nan 0.000 0.449 286 T N -0.627 113.844 114.554 -0.139 0.000 2.899 286 T HA 0.464 4.814 4.350 0.000 0.000 0.284 286 T C 0.090 174.702 174.700 -0.146 0.000 1.004 286 T CA -0.809 61.208 62.100 -0.139 0.000 1.043 286 T CB 1.572 70.338 68.868 -0.169 0.000 1.013 286 T HN 0.293 nan 8.240 nan 0.000 0.518 287 R N 0.925 121.367 120.500 -0.097 0.000 2.919 287 R HA 0.812 5.152 4.340 0.000 0.000 0.260 287 R C 0.134 176.399 176.300 -0.059 0.000 1.067 287 R CA -1.253 54.800 56.100 -0.077 0.000 1.003 287 R CB 0.878 31.148 30.300 -0.051 0.000 1.192 287 R HN 0.762 nan 8.270 nan 0.000 0.488 288 A N 0.000 122.794 122.820 -0.044 0.000 2.254 288 A HA 0.000 4.320 4.320 0.000 0.000 0.244 288 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 288 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486