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 2y05_1_A DATA FIRST_RESID 2 DATA SEQUENCE SMTKTWTLKK HFVGYPTNSD FELKTSELPP LKNGEVLLEA LFLTVDPYMR DATA SEQUENCE VAAKRLKEGD TMMGQQVAKV VESKNVALPK GTIVLASPGW TTHSISDGKD DATA SEQUENCE LEKLLTEWPD TIPLSLALGT VGMPGLTAYF GLLEICGVKG GETVMVNAAA DATA SEQUENCE GAVGSVVGQI AKLKGCKVVG AVGSDEKVAY LQKLGFDVVF NYKTVESLEE DATA SEQUENCE TLKKASPDGY DCYFDNVGGE FSNTVIGQMK KFGRIAICGA ISTYNRTGPL DATA SEQUENCE PPGPPPEIVI YQELRMEAFV VYRWQGDARQ KALKDLLKWV LEGKIQYKEY DATA SEQUENCE IIEGFENMPA AFMGMLKGDN LGKTIVKA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.510 174.600 -0.150 0.000 1.055 2 S CA 0.000 58.122 58.200 -0.130 0.000 1.107 2 S CB 0.000 63.138 63.200 -0.104 0.000 0.593 3 M N 2.903 122.374 119.600 -0.215 0.000 2.528 3 M HA 0.560 5.040 4.480 -0.001 0.000 0.318 3 M C 0.453 176.600 176.300 -0.255 0.000 1.195 3 M CA -0.464 54.721 55.300 -0.191 0.000 1.000 3 M CB 1.348 33.852 32.600 -0.161 0.000 1.615 3 M HN 0.720 nan 8.290 nan 0.000 0.469 4 T N 0.998 115.473 114.554 -0.133 0.000 2.916 4 T HA 0.554 4.904 4.350 -0.001 0.000 0.292 4 T C -1.054 173.600 174.700 -0.078 0.000 1.064 4 T CA -0.706 61.355 62.100 -0.064 0.000 1.011 4 T CB 1.681 70.553 68.868 0.006 0.000 1.152 4 T HN 0.575 nan 8.240 nan 0.000 0.510 5 K N 1.897 122.225 120.400 -0.121 0.000 2.244 5 K HA 0.658 4.978 4.320 -0.001 0.000 0.260 5 K C -1.124 175.437 176.600 -0.064 0.000 0.951 5 K CA -0.691 55.505 56.287 -0.152 0.000 0.826 5 K CB 1.945 34.293 32.500 -0.253 0.000 1.108 5 K HN 0.549 nan 8.250 nan 0.000 0.433 6 T N 1.374 115.965 114.554 0.060 0.000 2.921 6 T HA 0.272 4.622 4.350 -0.001 0.000 0.297 6 T C -1.201 173.613 174.700 0.191 0.000 1.013 6 T CA -0.765 61.471 62.100 0.226 0.000 0.990 6 T CB 0.603 69.552 68.868 0.136 0.000 1.023 6 T HN 0.413 nan 8.240 nan 0.000 0.447 7 W N 3.106 124.644 121.300 0.397 0.000 2.335 7 W HA 0.464 5.124 4.660 -0.001 0.000 0.306 7 W C 0.957 177.518 176.519 0.069 0.000 1.216 7 W CA -0.471 57.015 57.345 0.235 0.000 1.237 7 W CB 1.009 30.655 29.460 0.311 0.000 1.243 7 W HN 0.699 nan 8.180 nan 0.000 0.493 8 T N 1.185 115.931 114.554 0.319 0.000 2.940 8 T HA 0.542 4.892 4.350 -0.001 0.000 0.288 8 T C -1.040 173.690 174.700 0.051 0.000 1.033 8 T CA -1.079 61.081 62.100 0.099 0.000 1.033 8 T CB 1.548 70.444 68.868 0.047 0.000 1.079 8 T HN 0.270 nan 8.240 nan 0.000 0.496 9 L N 2.383 123.516 121.223 -0.151 0.000 2.312 9 L HA 0.434 4.774 4.340 -0.001 0.000 0.287 9 L C 1.422 178.127 176.870 -0.275 0.000 1.091 9 L CA 0.008 54.654 54.840 -0.323 0.000 0.846 9 L CB 0.194 41.945 42.059 -0.513 0.000 1.219 9 L HN 0.904 nan 8.230 nan 0.000 0.439 10 K N 2.923 123.211 120.400 -0.187 0.000 2.062 10 K HA -0.034 4.286 4.320 -0.001 0.000 0.205 10 K C 0.071 176.554 176.600 -0.195 0.000 1.051 10 K CA 1.012 57.225 56.287 -0.122 0.000 0.941 10 K CB 0.323 32.812 32.500 -0.018 0.000 0.719 10 K HN 0.496 nan 8.250 nan 0.000 0.440 11 K N -0.155 120.082 120.400 -0.272 0.000 2.498 11 K HA 0.210 4.529 4.320 -0.001 0.000 0.254 11 K C -1.499 174.835 176.600 -0.444 0.000 0.933 11 K CA -0.668 55.458 56.287 -0.268 0.000 0.806 11 K CB 1.244 33.678 32.500 -0.109 0.000 1.301 11 K HN 0.051 nan 8.250 nan 0.000 0.432 12 H N 2.797 121.668 119.070 -0.332 0.000 2.972 12 H HA 0.010 4.566 4.556 -0.000 0.000 0.343 12 H C -0.107 175.041 175.328 -0.300 0.000 1.054 12 H CA 0.804 56.587 56.048 -0.441 0.000 1.412 12 H CB 0.185 29.795 29.762 -0.253 0.000 1.385 12 H HN 0.304 nan 8.280 nan 0.000 0.600 13 F N 1.302 121.277 119.950 0.043 0.000 2.529 13 F HA 0.082 4.608 4.527 -0.000 0.000 0.365 13 F C 0.663 176.481 175.800 0.031 0.000 1.102 13 F CA -0.338 57.671 58.000 0.016 0.000 1.271 13 F CB 0.199 39.217 39.000 0.029 0.000 1.120 13 F HN 0.087 nan 8.300 nan 0.000 0.579 14 V N 3.130 123.177 119.914 0.222 0.000 2.378 14 V HA 0.683 4.803 4.120 -0.001 0.000 0.288 14 V C 0.580 176.740 176.094 0.110 0.000 1.016 14 V CA -0.141 62.236 62.300 0.127 0.000 0.840 14 V CB 0.510 32.387 31.823 0.089 0.000 0.994 14 V HN 1.163 nan 8.190 nan 0.000 0.431 15 G N 4.944 113.777 108.800 0.055 0.000 2.531 15 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.274 15 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.274 15 G C -0.310 174.537 174.900 -0.089 0.000 1.159 15 G CA 0.180 45.267 45.100 -0.020 0.000 0.969 15 G HN 0.599 nan 8.290 nan 0.000 0.554 16 Y N 2.878 123.178 120.300 0.000 0.000 2.326 16 Y HA 0.475 5.025 4.550 -0.000 0.000 0.333 16 Y C -1.279 174.578 175.900 -0.072 0.000 1.240 16 Y CA -0.849 57.207 58.100 -0.074 0.000 1.365 16 Y CB 0.469 38.878 38.460 -0.085 0.000 1.289 16 Y HN 0.360 nan 8.280 nan 0.000 0.548 17 P HA 0.122 nan 4.420 nan 0.000 0.272 17 P C -0.371 177.006 177.300 0.129 0.000 1.240 17 P CA -0.271 62.783 63.100 -0.077 0.000 0.791 17 P CB 0.858 32.259 31.700 -0.499 0.000 0.978 18 T N -0.816 113.872 114.554 0.224 0.000 2.864 18 T HA 0.249 4.599 4.350 -0.001 0.000 0.289 18 T C 1.182 176.079 174.700 0.328 0.000 1.082 18 T CA -0.748 61.477 62.100 0.208 0.000 1.009 18 T CB 0.592 69.545 68.868 0.143 0.000 1.234 18 T HN 0.223 nan 8.240 nan 0.000 0.526 19 N N 0.812 119.655 118.700 0.238 0.000 2.166 19 N HA -0.109 4.631 4.740 -0.001 0.000 0.186 19 N C 1.906 177.621 175.510 0.341 0.000 1.019 19 N CA 1.586 54.800 53.050 0.272 0.000 0.856 19 N CB -0.190 38.383 38.487 0.142 0.000 0.993 19 N HN 0.690 nan 8.380 nan 0.000 0.426 20 S N 0.724 116.566 115.700 0.235 0.000 2.547 20 S HA -0.049 4.421 4.470 -0.001 0.000 0.235 20 S C 1.069 175.768 174.600 0.166 0.000 0.980 20 S CA 0.707 59.022 58.200 0.191 0.000 0.941 20 S CB 0.035 63.312 63.200 0.128 0.000 0.763 20 S HN 0.119 nan 8.310 nan 0.000 0.532 21 D N 0.740 121.243 120.400 0.172 0.000 2.269 21 D HA 0.156 4.796 4.640 -0.001 0.000 0.208 21 D C -0.180 176.003 176.300 -0.195 0.000 0.963 21 D CA 0.553 54.536 54.000 -0.028 0.000 0.864 21 D CB -0.103 40.703 40.800 0.010 0.000 0.936 21 D HN 0.450 nan 8.370 nan 0.000 0.505 22 F N 0.457 120.515 119.950 0.180 0.000 2.425 22 F HA 0.408 4.935 4.527 -0.000 0.000 0.331 22 F C 0.569 176.572 175.800 0.338 0.000 1.085 22 F CA -0.975 57.154 58.000 0.215 0.000 1.028 22 F CB 1.572 40.632 39.000 0.101 0.000 1.177 22 F HN -0.369 nan 8.300 nan 0.000 0.487 23 E N 2.195 122.738 120.200 0.572 0.000 2.290 23 E HA 0.474 4.824 4.350 -0.001 0.000 0.274 23 E C -2.072 174.680 176.600 0.254 0.000 0.889 23 E CA -0.974 55.656 56.400 0.384 0.000 0.760 23 E CB 1.988 31.792 29.700 0.173 0.000 1.206 23 E HN 0.603 nan 8.360 nan 0.000 0.419 24 L N 4.160 125.318 121.223 -0.109 0.000 2.276 24 L HA 0.472 4.812 4.340 -0.001 0.000 0.286 24 L C -1.167 175.575 176.870 -0.214 0.000 1.061 24 L CA 0.046 54.560 54.840 -0.543 0.000 0.807 24 L CB 0.662 42.043 42.059 -1.129 0.000 1.177 24 L HN 0.452 nan 8.230 nan 0.000 0.429 25 K N 3.680 123.995 120.400 -0.143 0.000 2.292 25 K HA 0.503 4.823 4.320 -0.001 0.000 0.257 25 K C -0.815 175.741 176.600 -0.074 0.000 0.940 25 K CA -0.724 55.519 56.287 -0.073 0.000 0.811 25 K CB 1.782 34.264 32.500 -0.029 0.000 1.120 25 K HN 0.554 nan 8.250 nan 0.000 0.428 26 T N 0.956 115.471 114.554 -0.066 0.000 2.837 26 T HA 0.309 4.658 4.350 -0.001 0.000 0.285 26 T C -0.375 174.296 174.700 -0.048 0.000 0.984 26 T CA -0.347 61.715 62.100 -0.062 0.000 1.049 26 T CB 1.257 70.087 68.868 -0.062 0.000 0.947 26 T HN 0.441 nan 8.240 nan 0.000 0.472 27 S N 0.983 116.654 115.700 -0.049 0.000 2.556 27 S HA 0.645 5.115 4.470 -0.001 0.000 0.271 27 S C -0.891 173.681 174.600 -0.047 0.000 1.135 27 S CA -0.624 57.553 58.200 -0.038 0.000 0.858 27 S CB 1.301 64.487 63.200 -0.024 0.000 1.114 27 S HN 0.881 nan 8.310 nan 0.000 0.468 28 E N 2.530 122.706 120.200 -0.040 0.000 2.197 28 E HA 0.653 5.002 4.350 -0.001 0.000 0.281 28 E C -0.769 175.809 176.600 -0.036 0.000 0.995 28 E CA -0.517 55.856 56.400 -0.045 0.000 0.808 28 E CB 0.741 30.418 29.700 -0.039 0.000 1.093 28 E HN 0.652 nan 8.360 nan 0.000 0.394 29 L N 3.369 124.567 121.223 -0.042 0.000 2.334 29 L HA 0.487 4.826 4.340 -0.001 0.000 0.277 29 L C -1.637 175.217 176.870 -0.026 0.000 1.075 29 L CA -1.775 53.048 54.840 -0.028 0.000 0.804 29 L CB 1.547 43.590 42.059 -0.026 0.000 1.174 29 L HN 0.603 nan 8.230 nan 0.000 0.438 30 P HA 0.293 nan 4.420 nan 0.000 0.275 30 P C -2.624 174.667 177.300 -0.015 0.000 1.266 30 P CA -1.173 61.918 63.100 -0.016 0.000 0.793 30 P CB -0.522 31.171 31.700 -0.011 0.000 1.074 31 P HA 0.210 nan 4.420 nan 0.000 0.274 31 P C -0.220 177.075 177.300 -0.009 0.000 1.246 31 P CA -0.289 62.803 63.100 -0.013 0.000 0.795 31 P CB 0.300 31.993 31.700 -0.013 0.000 1.006 32 L N 1.151 122.369 121.223 -0.007 0.000 2.453 32 L HA 0.100 4.440 4.340 -0.001 0.000 0.272 32 L C 1.082 177.949 176.870 -0.005 0.000 1.182 32 L CA 0.281 55.119 54.840 -0.004 0.000 0.858 32 L CB -0.180 41.877 42.059 -0.003 0.000 1.120 32 L HN 0.314 nan 8.230 nan 0.000 0.474 33 K N 1.778 122.176 120.400 -0.003 0.000 2.109 33 K HA 0.206 4.526 4.320 -0.001 0.000 0.243 33 K C -0.041 176.557 176.600 -0.003 0.000 1.006 33 K CA -1.041 55.244 56.287 -0.003 0.000 0.917 33 K CB 0.515 33.013 32.500 -0.003 0.000 1.081 33 K HN 0.371 nan 8.250 nan 0.000 0.468 34 N N 0.752 119.450 118.700 -0.003 0.000 2.292 34 N HA -0.048 4.691 4.740 -0.001 0.000 0.258 34 N C 0.601 176.110 175.510 -0.002 0.000 1.261 34 N CA 1.699 54.748 53.050 -0.002 0.000 0.845 34 N CB 0.250 38.735 38.487 -0.002 0.000 1.064 34 N HN 0.781 nan 8.380 nan 0.000 0.471 35 G N 1.716 110.516 108.800 -0.001 0.000 2.136 35 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.242 35 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.242 35 G C -0.127 174.773 174.900 -0.000 0.000 0.989 35 G CA 0.196 45.296 45.100 -0.001 0.000 0.682 35 G HN 0.631 nan 8.290 nan 0.000 0.522 36 E N -1.133 119.067 120.200 -0.000 0.000 2.281 36 E HA 0.732 5.081 4.350 -0.001 0.000 0.262 36 E C 0.031 176.632 176.600 0.001 0.000 0.933 36 E CA -0.560 55.840 56.400 0.001 0.000 0.809 36 E CB 2.839 32.539 29.700 0.001 0.000 1.242 36 E HN 0.788 nan 8.360 nan 0.000 0.418 37 V N -0.957 118.959 119.914 0.003 0.000 3.078 37 V HA 0.594 4.714 4.120 -0.001 0.000 0.311 37 V C -1.400 174.699 176.094 0.008 0.000 1.138 37 V CA -1.117 61.186 62.300 0.004 0.000 1.007 37 V CB 1.739 33.563 31.823 0.001 0.000 1.045 37 V HN 0.476 nan 8.190 nan 0.000 0.432 38 L N 3.106 124.336 121.223 0.012 0.000 2.265 38 L HA 0.642 4.981 4.340 -0.001 0.000 0.289 38 L C -0.677 176.207 176.870 0.024 0.000 1.033 38 L CA -0.263 54.592 54.840 0.025 0.000 0.814 38 L CB 0.789 42.867 42.059 0.032 0.000 1.203 38 L HN 0.750 nan 8.230 nan 0.000 0.423 39 L N 4.689 125.922 121.223 0.018 0.000 2.295 39 L HA 0.488 4.827 4.340 -0.001 0.000 0.285 39 L C -0.056 176.774 176.870 -0.066 0.000 1.035 39 L CA -0.391 54.440 54.840 -0.016 0.000 0.806 39 L CB 1.638 43.688 42.059 -0.015 0.000 1.214 39 L HN 0.619 nan 8.230 nan 0.000 0.426 40 E N 3.038 123.165 120.200 -0.122 0.000 2.133 40 E HA 0.488 4.838 4.350 -0.001 0.000 0.274 40 E C -0.595 175.851 176.600 -0.258 0.000 0.930 40 E CA -0.790 55.427 56.400 -0.306 0.000 0.770 40 E CB 1.614 31.177 29.700 -0.228 0.000 1.104 40 E HN 0.678 nan 8.360 nan 0.000 0.403 41 A N 5.026 127.659 122.820 -0.311 0.000 2.520 41 A HA 0.126 4.445 4.320 -0.001 0.000 0.245 41 A C 0.512 177.972 177.584 -0.206 0.000 1.072 41 A CA 0.110 52.036 52.037 -0.186 0.000 0.761 41 A CB 0.265 19.182 19.000 -0.137 0.000 1.004 41 A HN 0.900 nan 8.150 nan 0.000 0.499 42 L N 0.922 122.037 121.223 -0.179 0.000 2.433 42 L HA 0.319 4.659 4.340 -0.001 0.000 0.200 42 L C -0.425 176.084 176.870 -0.602 0.000 1.059 42 L CA 0.512 55.137 54.840 -0.358 0.000 0.835 42 L CB 0.059 41.950 42.059 -0.279 0.000 1.076 42 L HN 0.660 nan 8.230 nan 0.000 0.481 43 F N 0.186 120.126 119.950 -0.018 0.000 2.556 43 F HA 0.583 5.109 4.527 -0.001 0.000 0.314 43 F C -0.742 175.054 175.800 -0.005 0.000 1.106 43 F CA -0.738 57.257 58.000 -0.008 0.000 0.911 43 F CB 1.735 40.730 39.000 -0.009 0.000 1.190 43 F HN -0.291 nan 8.300 nan 0.000 0.448 44 L N 1.558 122.871 121.223 0.150 0.000 2.381 44 L HA 0.686 5.026 4.340 -0.001 0.000 0.268 44 L C 0.026 176.894 176.870 -0.003 0.000 0.997 44 L CA -0.557 54.314 54.840 0.053 0.000 0.818 44 L CB 2.162 44.219 42.059 -0.004 0.000 1.310 44 L HN 0.572 nan 8.230 nan 0.000 0.416 45 T N 1.575 116.119 114.554 -0.017 0.000 2.928 45 T HA 0.758 5.108 4.350 -0.001 0.000 0.284 45 T C -0.756 173.859 174.700 -0.141 0.000 1.008 45 T CA -0.510 61.578 62.100 -0.020 0.000 1.057 45 T CB 1.092 70.004 68.868 0.074 0.000 1.018 45 T HN 0.529 nan 8.240 nan 0.000 0.493 46 V N 1.708 121.560 119.914 -0.103 0.000 2.680 46 V HA 0.800 4.920 4.120 -0.001 0.000 0.309 46 V C -0.965 175.183 176.094 0.089 0.000 1.052 46 V CA -0.810 61.439 62.300 -0.085 0.000 0.908 46 V CB 2.068 33.840 31.823 -0.085 0.000 1.001 46 V HN 0.907 nan 8.190 nan 0.000 0.431 47 D N 3.448 123.915 120.400 0.112 0.000 2.859 47 D HA 0.375 5.014 4.640 -0.001 0.000 0.223 47 D C -2.420 173.980 176.300 0.168 0.000 1.218 47 D CA -1.062 53.011 54.000 0.121 0.000 0.850 47 D CB 3.042 43.907 40.800 0.108 0.000 1.656 47 D HN 0.247 nan 8.370 nan 0.000 0.484 48 P HA -0.197 nan 4.420 nan 0.000 0.216 48 P C 1.534 178.990 177.300 0.262 0.000 1.150 48 P CA 1.316 64.611 63.100 0.324 0.000 0.843 48 P CB -0.179 31.755 31.700 0.391 0.000 0.787 49 Y N -1.098 119.340 120.300 0.231 0.000 2.315 49 Y HA -0.168 4.382 4.550 -0.001 0.000 0.288 49 Y C 1.949 177.929 175.900 0.134 0.000 1.154 49 Y CA 1.003 59.160 58.100 0.095 0.000 1.229 49 Y CB -1.881 36.650 38.460 0.118 0.000 0.980 49 Y HN -0.114 nan 8.280 nan 0.000 0.540 50 M N 0.201 119.533 119.600 -0.446 0.000 2.279 50 M HA -0.140 4.340 4.480 -0.001 0.000 0.264 50 M C 2.244 178.677 176.300 0.223 0.000 1.062 50 M CA 1.909 57.100 55.300 -0.183 0.000 1.099 50 M CB -0.286 32.122 32.600 -0.320 0.000 1.394 50 M HN 0.235 nan 8.290 nan 0.000 0.426 51 R N 0.695 121.429 120.500 0.391 0.000 2.092 51 R HA -0.067 4.272 4.340 -0.001 0.000 0.231 51 R C 1.579 178.019 176.300 0.233 0.000 1.119 51 R CA 1.560 57.917 56.100 0.430 0.000 0.970 51 R CB -0.706 29.762 30.300 0.280 0.000 0.864 51 R HN 0.244 nan 8.270 nan 0.000 0.440 52 V N 0.344 120.285 119.914 0.046 0.000 2.379 52 V HA 0.042 4.162 4.120 -0.001 0.000 0.243 52 V C 2.301 178.426 176.094 0.052 0.000 1.035 52 V CA 1.536 63.818 62.300 -0.030 0.000 1.035 52 V CB -0.811 30.886 31.823 -0.211 0.000 0.673 52 V HN 0.472 nan 8.190 nan 0.000 0.457 53 A N 0.283 123.171 122.820 0.113 0.000 2.019 53 A HA -0.049 4.271 4.320 -0.001 0.000 0.219 53 A C 2.338 179.971 177.584 0.081 0.000 1.164 53 A CA 1.769 53.878 52.037 0.121 0.000 0.644 53 A CB -0.632 18.509 19.000 0.235 0.000 0.805 53 A HN 0.561 nan 8.150 nan 0.000 0.449 54 A N -0.086 122.792 122.820 0.096 0.000 2.070 54 A HA -0.126 4.193 4.320 -0.001 0.000 0.220 54 A C 1.971 179.584 177.584 0.048 0.000 1.159 54 A CA 1.743 53.800 52.037 0.033 0.000 0.656 54 A CB -0.364 18.688 19.000 0.088 0.000 0.800 54 A HN 0.535 nan 8.150 nan 0.000 0.453 55 K N -0.556 119.882 120.400 0.062 0.000 2.280 55 K HA -0.059 4.260 4.320 -0.001 0.000 0.202 55 K C 1.682 178.267 176.600 -0.024 0.000 1.047 55 K CA 0.875 57.155 56.287 -0.012 0.000 0.942 55 K CB 0.006 32.476 32.500 -0.050 0.000 0.739 55 K HN 0.221 nan 8.250 nan 0.000 0.457 56 R N 0.417 120.928 120.500 0.019 0.000 2.297 56 R HA 0.147 4.487 4.340 -0.001 0.000 0.197 56 R C 0.581 176.902 176.300 0.036 0.000 0.943 56 R CA 0.295 56.401 56.100 0.009 0.000 1.038 56 R CB -0.366 29.936 30.300 0.003 0.000 0.957 56 R HN 0.177 nan 8.270 nan 0.000 0.484 57 L N 1.373 122.639 121.223 0.071 0.000 2.456 57 L HA 0.202 4.542 4.340 -0.001 0.000 0.257 57 L C 0.589 177.486 176.870 0.045 0.000 1.162 57 L CA -0.500 54.344 54.840 0.008 0.000 0.808 57 L CB 0.394 42.396 42.059 -0.095 0.000 1.136 57 L HN -0.270 nan 8.230 nan 0.000 0.466 58 K N 1.206 121.589 120.400 -0.028 0.000 2.110 58 K HA 0.295 4.614 4.320 -0.001 0.000 0.263 58 K C -0.539 175.965 176.600 -0.160 0.000 0.975 58 K CA -0.561 55.706 56.287 -0.034 0.000 0.895 58 K CB 1.089 33.574 32.500 -0.026 0.000 1.060 58 K HN 0.454 nan 8.250 nan 0.000 0.448 59 E N -0.023 120.058 120.200 -0.198 0.000 2.465 59 E HA 0.095 4.445 4.350 -0.001 0.000 0.260 59 E C 0.802 177.314 176.600 -0.147 0.000 0.980 59 E CA 1.020 57.270 56.400 -0.250 0.000 0.927 59 E CB 0.145 29.722 29.700 -0.205 0.000 0.934 59 E HN 0.832 nan 8.360 nan 0.000 0.459 60 G N 3.241 111.954 108.800 -0.144 0.000 2.232 60 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.226 60 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.226 60 G C 0.003 174.857 174.900 -0.078 0.000 0.996 60 G CA -0.104 44.944 45.100 -0.086 0.000 0.626 60 G HN 0.561 nan 8.290 nan 0.000 0.509 61 D N 1.493 121.829 120.400 -0.107 0.000 2.368 61 D HA 0.479 5.118 4.640 -0.001 0.000 0.240 61 D C 0.850 177.097 176.300 -0.090 0.000 1.169 61 D CA 0.618 54.566 54.000 -0.088 0.000 0.906 61 D CB 0.658 41.399 40.800 -0.099 0.000 1.187 61 D HN 0.114 nan 8.370 nan 0.000 0.435 62 T N 2.314 116.835 114.554 -0.056 0.000 2.884 62 T HA 0.112 4.461 4.350 -0.001 0.000 0.298 62 T C 0.775 175.391 174.700 -0.139 0.000 0.998 62 T CA -0.584 61.489 62.100 -0.044 0.000 1.124 62 T CB 0.390 69.270 68.868 0.021 0.000 0.931 62 T HN 0.080 nan 8.240 nan 0.000 0.531 63 M N 4.361 123.783 119.600 -0.297 0.000 2.248 63 M HA 0.152 4.631 4.480 -0.001 0.000 0.345 63 M C 0.525 176.606 176.300 -0.365 0.000 1.243 63 M CA -0.248 54.668 55.300 -0.640 0.000 1.090 63 M CB 0.319 31.877 32.600 -1.737 0.000 1.683 63 M HN 0.611 nan 8.290 nan 0.000 0.450 64 M N 1.731 121.235 119.600 -0.160 0.000 2.247 64 M HA 0.792 5.271 4.480 -0.001 0.000 0.326 64 M C -0.011 176.490 176.300 0.336 0.000 1.134 64 M CA -0.233 55.134 55.300 0.113 0.000 1.136 64 M CB 0.496 33.187 32.600 0.152 0.000 1.454 64 M HN 0.699 nan 8.290 nan 0.000 0.467 65 G N 1.125 110.149 108.800 0.373 0.000 2.358 65 G HA2 0.161 4.121 3.960 -0.001 0.000 0.303 65 G HA3 0.161 4.121 3.960 -0.001 0.000 0.303 65 G C -2.215 172.856 174.900 0.284 0.000 1.537 65 G CA -0.872 44.465 45.100 0.395 0.000 0.928 65 G HN 1.041 nan 8.290 nan 0.000 0.656 66 Q N -0.554 119.392 119.800 0.244 0.000 2.221 66 Q HA 0.697 5.036 4.340 -0.001 0.000 0.242 66 Q C -0.055 176.025 176.000 0.134 0.000 0.940 66 Q CA -0.569 55.341 55.803 0.178 0.000 0.896 66 Q CB 1.200 30.050 28.738 0.185 0.000 1.226 66 Q HN 0.752 nan 8.270 nan 0.000 0.463 67 Q N -0.588 119.278 119.800 0.109 0.000 2.482 67 Q HA 0.534 4.874 4.340 -0.001 0.000 0.286 67 Q C -1.639 174.406 176.000 0.074 0.000 1.007 67 Q CA -0.950 54.910 55.803 0.095 0.000 0.801 67 Q CB 1.466 30.255 28.738 0.085 0.000 1.455 67 Q HN 0.372 nan 8.270 nan 0.000 0.398 68 V N 1.142 121.114 119.914 0.096 0.000 2.432 68 V HA 0.753 4.872 4.120 -0.001 0.000 0.275 68 V C -0.267 175.849 176.094 0.037 0.000 1.043 68 V CA 0.070 62.411 62.300 0.068 0.000 0.925 68 V CB 0.675 32.584 31.823 0.143 0.000 0.985 68 V HN 0.840 nan 8.190 nan 0.000 0.466 69 A N 5.168 127.984 122.820 -0.006 0.000 2.423 69 A HA 0.818 5.137 4.320 -0.001 0.000 0.304 69 A C -0.625 176.934 177.584 -0.042 0.000 1.104 69 A CA -0.866 51.149 52.037 -0.037 0.000 0.757 69 A CB 1.685 20.663 19.000 -0.036 0.000 1.313 69 A HN 0.711 nan 8.150 nan 0.000 0.423 70 K N 1.103 121.470 120.400 -0.055 0.000 2.221 70 K HA 0.584 4.904 4.320 -0.001 0.000 0.258 70 K C -1.176 175.402 176.600 -0.036 0.000 0.944 70 K CA -0.541 55.720 56.287 -0.043 0.000 0.823 70 K CB 1.586 34.059 32.500 -0.044 0.000 1.113 70 K HN 0.448 nan 8.250 nan 0.000 0.431 71 V N 5.513 125.412 119.914 -0.024 0.000 2.446 71 V HA -0.013 4.106 4.120 -0.001 0.000 0.276 71 V C 1.177 177.266 176.094 -0.009 0.000 1.030 71 V CA -0.063 62.229 62.300 -0.014 0.000 1.033 71 V CB 0.746 32.563 31.823 -0.011 0.000 0.993 71 V HN 0.758 nan 8.190 nan 0.000 0.477 72 V N 1.416 121.330 119.914 0.000 0.000 3.431 72 V HA 0.300 4.419 4.120 -0.001 0.000 0.253 72 V C 0.485 176.584 176.094 0.008 0.000 1.184 72 V CA 0.372 62.676 62.300 0.007 0.000 1.104 72 V CB 0.475 32.312 31.823 0.023 0.000 0.799 72 V HN 0.656 nan 8.190 nan 0.000 0.462 73 E N -0.491 119.714 120.200 0.008 0.000 2.356 73 E HA 0.730 5.080 4.350 -0.001 0.000 0.275 73 E C -1.077 175.524 176.600 0.002 0.000 0.904 73 E CA -0.041 56.361 56.400 0.003 0.000 0.757 73 E CB 2.065 31.766 29.700 0.002 0.000 1.232 73 E HN 0.541 nan 8.360 nan 0.000 0.442 74 S N 0.708 116.408 115.700 -0.000 0.000 2.566 74 S HA 0.451 4.920 4.470 -0.001 0.000 0.273 74 S C -1.178 173.421 174.600 -0.001 0.000 1.157 74 S CA -0.698 57.501 58.200 -0.001 0.000 0.938 74 S CB 0.818 64.017 63.200 -0.001 0.000 1.087 74 S HN 0.456 nan 8.310 nan 0.000 0.474 75 K N 3.094 123.493 120.400 -0.001 0.000 3.167 75 K HA 0.332 4.652 4.320 -0.001 0.000 0.208 75 K C -0.494 176.105 176.600 -0.001 0.000 1.159 75 K CA -0.408 55.878 56.287 -0.002 0.000 1.018 75 K CB 0.345 32.843 32.500 -0.002 0.000 0.927 75 K HN 0.406 nan 8.250 nan 0.000 0.476 76 N N 1.239 119.938 118.700 -0.001 0.000 2.500 76 N HA 0.023 4.763 4.740 -0.001 0.000 0.291 76 N C 0.721 176.230 175.510 -0.001 0.000 1.092 76 N CA -0.170 52.879 53.050 -0.001 0.000 0.890 76 N CB 2.033 40.520 38.487 -0.001 0.000 1.466 76 N HN 0.008 nan 8.380 nan 0.000 0.507 77 V N 2.284 122.198 119.914 -0.001 0.000 2.427 77 V HA -0.012 4.108 4.120 -0.001 0.000 0.248 77 V C 2.059 178.153 176.094 -0.000 0.000 1.051 77 V CA 1.944 64.244 62.300 -0.000 0.000 1.048 77 V CB -1.008 30.815 31.823 0.000 0.000 0.666 77 V HN 0.577 nan 8.190 nan 0.000 0.456 78 A N 0.428 123.248 122.820 -0.000 0.000 2.125 78 A HA 0.198 4.518 4.320 -0.001 0.000 0.219 78 A C 1.383 178.966 177.584 -0.002 0.000 1.156 78 A CA 1.341 53.378 52.037 -0.000 0.000 0.671 78 A CB -0.655 18.345 19.000 0.000 0.000 0.794 78 A HN 0.663 nan 8.150 nan 0.000 0.459 79 L N 1.132 122.354 121.223 -0.002 0.000 2.470 79 L HA 0.296 4.636 4.340 -0.001 0.000 0.253 79 L C -2.596 174.271 176.870 -0.004 0.000 1.163 79 L CA -1.947 52.890 54.840 -0.004 0.000 0.932 79 L CB 1.778 43.834 42.059 -0.005 0.000 1.213 79 L HN 0.030 nan 8.230 nan 0.000 0.485 80 P HA 0.075 nan 4.420 nan 0.000 0.273 80 P C -0.482 176.816 177.300 -0.004 0.000 1.250 80 P CA -0.402 62.696 63.100 -0.003 0.000 0.793 80 P CB 0.844 32.543 31.700 -0.002 0.000 1.011 81 K N 0.009 120.407 120.400 -0.003 0.000 2.485 81 K HA 0.209 4.529 4.320 -0.001 0.000 0.277 81 K C 1.340 177.937 176.600 -0.006 0.000 0.990 81 K CA 1.307 57.592 56.287 -0.004 0.000 0.994 81 K CB -0.596 31.902 32.500 -0.003 0.000 0.906 81 K HN 0.855 nan 8.250 nan 0.000 0.488 82 G N 1.745 110.540 108.800 -0.008 0.000 2.225 82 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.254 82 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.254 82 G C 0.215 175.107 174.900 -0.013 0.000 0.988 82 G CA 0.250 45.344 45.100 -0.009 0.000 0.625 82 G HN 0.605 nan 8.290 nan 0.000 0.527 83 T N 2.868 117.413 114.554 -0.015 0.000 2.908 83 T HA 0.404 4.754 4.350 -0.001 0.000 0.301 83 T C 0.716 175.396 174.700 -0.033 0.000 1.019 83 T CA 0.286 62.373 62.100 -0.022 0.000 1.152 83 T CB 1.034 69.890 68.868 -0.019 0.000 0.966 83 T HN 0.252 nan 8.240 nan 0.000 0.540 84 I N 4.927 125.468 120.570 -0.049 0.000 2.325 84 I HA 0.362 4.532 4.170 -0.001 0.000 0.291 84 I C 0.480 176.547 176.117 -0.083 0.000 1.019 84 I CA -0.645 60.614 61.300 -0.069 0.000 1.302 84 I CB 0.516 38.456 38.000 -0.100 0.000 1.401 84 I HN 0.422 nan 8.210 nan 0.000 0.485 85 V N 5.223 125.098 119.914 -0.066 0.000 2.914 85 V HA 0.598 4.718 4.120 -0.001 0.000 0.314 85 V C -0.377 175.686 176.094 -0.052 0.000 1.084 85 V CA -1.052 61.213 62.300 -0.059 0.000 0.963 85 V CB 2.353 34.157 31.823 -0.032 0.000 1.025 85 V HN 0.466 nan 8.190 nan 0.000 0.432 86 L N 3.222 124.416 121.223 -0.048 0.000 2.331 86 L HA 0.805 5.144 4.340 -0.001 0.000 0.278 86 L C 0.421 177.299 176.870 0.013 0.000 1.106 86 L CA 0.119 54.951 54.840 -0.013 0.000 0.824 86 L CB 1.215 43.270 42.059 -0.006 0.000 1.142 86 L HN 1.079 nan 8.230 nan 0.000 0.443 87 A N 2.123 124.963 122.820 0.033 0.000 2.572 87 A HA 0.683 5.003 4.320 -0.001 0.000 0.295 87 A C -0.488 177.138 177.584 0.070 0.000 1.072 87 A CA -0.468 51.594 52.037 0.042 0.000 0.691 87 A CB 1.812 20.829 19.000 0.029 0.000 1.291 87 A HN 0.514 nan 8.150 nan 0.000 0.404 88 S N 2.324 118.068 115.700 0.072 0.000 2.256 88 S HA 0.313 4.783 4.470 -0.001 0.000 0.210 88 S C -1.940 172.722 174.600 0.103 0.000 1.329 88 S CA -0.627 57.634 58.200 0.101 0.000 1.267 88 S CB 0.262 63.516 63.200 0.090 0.000 1.086 88 S HN 0.645 nan 8.310 nan 0.000 0.468 89 P HA 0.222 nan 4.420 nan 0.000 0.249 89 P C 0.915 178.307 177.300 0.152 0.000 1.229 89 P CA 0.512 63.675 63.100 0.106 0.000 0.788 89 P CB -0.107 31.646 31.700 0.088 0.000 1.072 90 G N 0.297 109.227 108.800 0.216 0.000 2.627 90 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.214 90 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.214 90 G C -1.415 173.777 174.900 0.487 0.000 1.331 90 G CA -0.710 44.581 45.100 0.319 0.000 0.891 90 G HN -0.006 nan 8.290 nan 0.000 0.539 91 W N 1.245 122.664 121.300 0.199 0.000 2.247 91 W HA 0.652 5.312 4.660 -0.000 0.000 0.394 91 W C 0.773 177.596 176.519 0.508 0.000 0.939 91 W CA -0.257 57.283 57.345 0.326 0.000 1.548 91 W CB 0.032 29.650 29.460 0.263 0.000 1.610 91 W HN 0.683 nan 8.180 nan 0.000 0.336 92 T N 0.176 115.083 114.554 0.588 0.000 2.956 92 T HA 0.257 4.607 4.350 -0.001 0.000 0.312 92 T C 1.182 175.859 174.700 -0.039 0.000 1.151 92 T CA -0.071 62.195 62.100 0.277 0.000 1.024 92 T CB 1.222 70.193 68.868 0.172 0.000 1.140 92 T HN 0.266 nan 8.240 nan 0.000 0.473 93 T N 1.244 115.534 114.554 -0.440 0.000 2.942 93 T HA 0.135 4.485 4.350 -0.001 0.000 0.265 93 T C 0.418 174.831 174.700 -0.478 0.000 1.062 93 T CA 0.925 62.700 62.100 -0.542 0.000 1.139 93 T CB -0.288 68.224 68.868 -0.595 0.000 0.883 93 T HN 0.693 nan 8.240 nan 0.000 0.468 94 H N 0.609 119.586 119.070 -0.155 0.000 2.679 94 H HA 0.696 5.252 4.556 -0.001 0.000 0.360 94 H C -0.628 174.672 175.328 -0.046 0.000 1.105 94 H CA -0.446 55.548 56.048 -0.090 0.000 1.196 94 H CB 2.108 31.813 29.762 -0.095 0.000 1.636 94 H HN 0.389 nan 8.280 nan 0.000 0.531 95 S N 1.934 117.677 115.700 0.072 0.000 2.570 95 S HA 0.609 5.079 4.470 -0.001 0.000 0.270 95 S C -1.232 173.390 174.600 0.036 0.000 1.149 95 S CA -0.947 57.283 58.200 0.049 0.000 0.837 95 S CB 1.281 64.507 63.200 0.042 0.000 1.124 95 S HN 0.474 nan 8.310 nan 0.000 0.465 96 I N 2.040 122.627 120.570 0.028 0.000 2.339 96 I HA 0.542 4.712 4.170 -0.001 0.000 0.290 96 I C -0.032 176.094 176.117 0.016 0.000 0.994 96 I CA -0.253 61.057 61.300 0.018 0.000 1.191 96 I CB 1.807 39.814 38.000 0.013 0.000 1.343 96 I HN 0.729 nan 8.210 nan 0.000 0.458 97 S N 3.296 119.003 115.700 0.012 0.000 2.536 97 S HA 0.246 4.715 4.470 -0.001 0.000 0.298 97 S C 0.421 175.025 174.600 0.006 0.000 1.083 97 S CA -0.790 57.416 58.200 0.010 0.000 0.995 97 S CB 1.260 64.466 63.200 0.009 0.000 1.058 97 S HN 0.717 nan 8.310 nan 0.000 0.488 98 D N 2.259 122.662 120.400 0.005 0.000 2.363 98 D HA 0.176 4.815 4.640 -0.001 0.000 0.226 98 D C 1.380 177.682 176.300 0.002 0.000 1.020 98 D CA 0.975 54.977 54.000 0.003 0.000 0.892 98 D CB -0.437 40.364 40.800 0.002 0.000 0.900 98 D HN 0.976 nan 8.370 nan 0.000 0.531 99 G N 0.661 109.463 108.800 0.003 0.000 2.241 99 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.244 99 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.244 99 G C 1.228 176.130 174.900 0.003 0.000 0.998 99 G CA 0.376 45.477 45.100 0.002 0.000 0.621 99 G HN 0.421 nan 8.290 nan 0.000 0.519 100 K N 0.647 121.049 120.400 0.003 0.000 2.217 100 K HA -0.005 4.314 4.320 -0.001 0.000 0.202 100 K C 1.685 178.287 176.600 0.004 0.000 1.051 100 K CA 1.454 57.743 56.287 0.003 0.000 0.952 100 K CB -0.084 32.417 32.500 0.001 0.000 0.736 100 K HN 0.644 nan 8.250 nan 0.000 0.453 101 D N 0.120 120.523 120.400 0.005 0.000 2.349 101 D HA 0.020 4.659 4.640 -0.001 0.000 0.214 101 D C 0.647 176.953 176.300 0.011 0.000 1.063 101 D CA 0.005 54.009 54.000 0.007 0.000 0.847 101 D CB -0.118 40.686 40.800 0.007 0.000 0.933 101 D HN 0.032 nan 8.370 nan 0.000 0.513 102 L N -0.013 121.215 121.223 0.008 0.000 2.416 102 L HA 0.490 4.830 4.340 -0.001 0.000 0.262 102 L C 0.249 177.122 176.870 0.006 0.000 1.093 102 L CA -0.775 54.069 54.840 0.007 0.000 0.801 102 L CB 1.276 43.335 42.059 0.001 0.000 1.191 102 L HN -0.051 nan 8.230 nan 0.000 0.459 103 E N 1.293 121.494 120.200 0.001 0.000 2.260 103 E HA 0.308 4.657 4.350 -0.001 0.000 0.266 103 E C -1.428 175.156 176.600 -0.026 0.000 0.887 103 E CA -0.719 55.679 56.400 -0.002 0.000 0.777 103 E CB 1.756 31.463 29.700 0.013 0.000 1.205 103 E HN 0.431 nan 8.360 nan 0.000 0.414 104 K N 3.201 123.585 120.400 -0.027 0.000 2.154 104 K HA 0.360 4.679 4.320 -0.001 0.000 0.264 104 K C 0.283 176.843 176.600 -0.067 0.000 1.008 104 K CA -0.532 55.726 56.287 -0.050 0.000 0.937 104 K CB 0.973 33.456 32.500 -0.030 0.000 1.002 104 K HN 0.417 nan 8.250 nan 0.000 0.469 105 L N 2.222 123.366 121.223 -0.131 0.000 2.474 105 L HA 0.079 4.418 4.340 -0.001 0.000 0.259 105 L C 0.543 177.409 176.870 -0.007 0.000 1.232 105 L CA -0.288 54.449 54.840 -0.173 0.000 0.821 105 L CB 0.010 41.794 42.059 -0.458 0.000 1.108 105 L HN 0.422 nan 8.230 nan 0.000 0.495 106 L N 0.547 121.847 121.223 0.129 0.000 2.456 106 L HA -0.014 4.325 4.340 -0.001 0.000 0.272 106 L C 1.573 178.544 176.870 0.168 0.000 1.189 106 L CA -0.149 54.793 54.840 0.170 0.000 0.846 106 L CB 0.830 43.035 42.059 0.243 0.000 1.111 106 L HN 0.761 nan 8.230 nan 0.000 0.475 107 T N -0.018 114.598 114.554 0.102 0.000 2.684 107 T HA -0.167 4.183 4.350 -0.001 0.000 0.267 107 T C 1.379 176.146 174.700 0.113 0.000 1.036 107 T CA 1.520 63.672 62.100 0.087 0.000 1.148 107 T CB -0.200 68.699 68.868 0.052 0.000 0.863 107 T HN 0.746 nan 8.240 nan 0.000 0.436 108 E N 0.657 120.915 120.200 0.096 0.000 2.526 108 E HA -0.113 4.237 4.350 -0.001 0.000 0.198 108 E C 0.337 176.986 176.600 0.081 0.000 1.091 108 E CA -0.112 56.327 56.400 0.065 0.000 0.880 108 E CB -0.535 29.174 29.700 0.015 0.000 0.873 108 E HN 0.637 nan 8.360 nan 0.000 0.527 109 W N 4.269 125.557 121.300 -0.020 0.000 2.692 109 W HA 0.104 4.764 4.660 -0.001 0.000 0.339 109 W C -2.218 174.292 176.519 -0.016 0.000 1.415 109 W CA -1.447 55.884 57.345 -0.023 0.000 1.389 109 W CB 0.255 29.702 29.460 -0.022 0.000 1.492 109 W HN 0.028 nan 8.180 nan 0.000 0.545 110 P HA 0.206 nan 4.420 nan 0.000 0.276 110 P C 0.222 177.567 177.300 0.075 0.000 1.252 110 P CA 0.229 63.326 63.100 -0.006 0.000 0.802 110 P CB 0.628 32.275 31.700 -0.088 0.000 1.035 111 D N -1.146 119.312 120.400 0.096 0.000 2.349 111 D HA -0.038 4.601 4.640 -0.001 0.000 0.224 111 D C 1.291 177.638 176.300 0.077 0.000 1.029 111 D CA 1.048 55.121 54.000 0.121 0.000 0.879 111 D CB -0.661 40.197 40.800 0.098 0.000 0.906 111 D HN 0.555 nan 8.370 nan 0.000 0.528 112 T N -1.987 112.584 114.554 0.029 0.000 3.081 112 T HA 0.242 4.592 4.350 -0.001 0.000 0.255 112 T C 0.958 175.666 174.700 0.014 0.000 1.113 112 T CA 0.151 62.264 62.100 0.023 0.000 1.082 112 T CB -0.701 68.171 68.868 0.008 0.000 0.939 112 T HN 0.683 nan 8.240 nan 0.000 0.506 113 I N -1.188 119.352 120.570 -0.050 0.000 2.648 113 I HA 0.704 4.873 4.170 -0.001 0.000 0.304 113 I C -3.063 173.033 176.117 -0.036 0.000 1.009 113 I CA -3.351 57.869 61.300 -0.132 0.000 1.114 113 I CB 1.460 39.239 38.000 -0.367 0.000 1.293 113 I HN -0.281 nan 8.210 nan 0.000 0.449 114 P HA 0.228 nan 4.420 nan 0.000 0.271 114 P C 0.691 177.998 177.300 0.012 0.000 1.218 114 P CA -0.322 62.730 63.100 -0.081 0.000 0.780 114 P CB 0.844 32.420 31.700 -0.207 0.000 0.901 115 L N 1.194 122.399 121.223 -0.029 0.000 2.191 115 L HA -0.187 4.153 4.340 -0.001 0.000 0.212 115 L C 2.015 178.767 176.870 -0.197 0.000 1.103 115 L CA 1.794 56.614 54.840 -0.033 0.000 0.769 115 L CB -0.755 41.315 42.059 0.019 0.000 0.908 115 L HN 0.449 nan 8.230 nan 0.000 0.438 116 S N -0.709 114.663 115.700 -0.547 0.000 2.555 116 S HA -0.022 4.448 4.470 -0.001 0.000 0.230 116 S C 1.773 176.270 174.600 -0.171 0.000 0.978 116 S CA 0.318 58.212 58.200 -0.509 0.000 0.934 116 S CB -0.346 62.308 63.200 -0.911 0.000 0.766 116 S HN 0.379 nan 8.310 nan 0.000 0.533 117 L N 0.897 122.084 121.223 -0.060 0.000 2.362 117 L HA 0.005 4.344 4.340 -0.001 0.000 0.219 117 L C 2.943 179.928 176.870 0.191 0.000 1.134 117 L CA 0.962 55.817 54.840 0.025 0.000 0.807 117 L CB -0.976 41.046 42.059 -0.061 0.000 0.927 117 L HN 0.480 nan 8.230 nan 0.000 0.447 118 A N 0.310 123.267 122.820 0.229 0.000 2.024 118 A HA -0.145 4.175 4.320 -0.001 0.000 0.220 118 A C 2.023 179.653 177.584 0.077 0.000 1.164 118 A CA 1.330 53.431 52.037 0.107 0.000 0.643 118 A CB -0.401 18.465 19.000 -0.225 0.000 0.806 118 A HN 0.470 nan 8.150 nan 0.000 0.451 119 L N -2.052 119.206 121.223 0.058 0.000 2.640 119 L HA 0.302 4.641 4.340 -0.001 0.000 0.230 119 L C 1.549 178.474 176.870 0.092 0.000 1.123 119 L CA 0.179 55.067 54.840 0.079 0.000 0.900 119 L CB 0.156 42.256 42.059 0.068 0.000 1.146 119 L HN 0.440 nan 8.230 nan 0.000 0.484 120 G N -1.079 107.771 108.800 0.083 0.000 3.088 120 G HA2 0.055 4.015 3.960 -0.001 0.000 0.197 120 G HA3 0.055 4.015 3.960 -0.001 0.000 0.197 120 G C 0.756 175.709 174.900 0.088 0.000 1.611 120 G CA 0.445 45.594 45.100 0.083 0.000 0.771 120 G HN -0.123 nan 8.290 nan 0.000 0.789 121 T N 0.827 115.425 114.554 0.074 0.000 2.867 121 T HA -0.001 4.349 4.350 -0.001 0.000 0.268 121 T C 1.307 176.047 174.700 0.067 0.000 1.057 121 T CA 1.117 63.264 62.100 0.078 0.000 1.136 121 T CB -0.068 68.851 68.868 0.086 0.000 0.874 121 T HN 0.089 nan 8.240 nan 0.000 0.466 122 V N 1.542 121.499 119.914 0.071 0.000 2.615 122 V HA 0.661 4.781 4.120 -0.001 0.000 0.308 122 V C 0.686 176.877 176.094 0.162 0.000 1.257 122 V CA -0.204 62.153 62.300 0.094 0.000 1.454 122 V CB -0.173 31.670 31.823 0.034 0.000 1.537 122 V HN 0.504 nan 8.190 nan 0.000 0.566 123 G N -0.151 108.716 108.800 0.111 0.000 2.578 123 G HA2 0.325 4.285 3.960 -0.001 0.000 0.302 123 G HA3 0.325 4.285 3.960 -0.001 0.000 0.302 123 G C 0.320 175.281 174.900 0.100 0.000 1.243 123 G CA 0.040 45.207 45.100 0.112 0.000 0.843 123 G HN -0.084 nan 8.290 nan 0.000 0.486 124 M N 0.512 120.179 119.600 0.112 0.000 2.080 124 M HA 0.012 4.491 4.480 -0.001 0.000 0.260 124 M C -0.671 175.691 176.300 0.103 0.000 1.068 124 M CA 2.100 57.452 55.300 0.087 0.000 1.109 124 M CB -1.549 31.112 32.600 0.102 0.000 1.342 124 M HN 0.218 nan 8.290 nan 0.000 0.405 125 P HA -0.033 nan 4.420 nan 0.000 0.217 125 P C 1.486 178.865 177.300 0.132 0.000 1.150 125 P CA 1.972 65.157 63.100 0.142 0.000 0.832 125 P CB -0.607 31.175 31.700 0.136 0.000 0.787 126 G N -0.155 108.710 108.800 0.109 0.000 2.418 126 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.217 126 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.217 126 G C 1.483 176.438 174.900 0.090 0.000 1.158 126 G CA 0.501 45.660 45.100 0.097 0.000 0.771 126 G HN 0.223 nan 8.290 nan 0.000 0.545 127 L N 0.403 121.673 121.223 0.079 0.000 2.056 127 L HA -0.066 4.273 4.340 -0.001 0.000 0.207 127 L C 3.189 180.183 176.870 0.207 0.000 1.078 127 L CA 1.432 56.318 54.840 0.077 0.000 0.749 127 L CB -0.792 41.351 42.059 0.141 0.000 0.901 127 L HN 0.158 nan 8.230 nan 0.000 0.433 128 T N 0.084 114.794 114.554 0.260 0.000 2.684 128 T HA -0.232 4.118 4.350 -0.001 0.000 0.267 128 T C 2.021 177.002 174.700 0.470 0.000 1.036 128 T CA 1.488 63.851 62.100 0.438 0.000 1.148 128 T CB -0.280 68.813 68.868 0.376 0.000 0.863 128 T HN 0.462 nan 8.240 nan 0.000 0.436 129 A N 0.587 123.575 122.820 0.280 0.000 1.858 129 A HA -0.112 4.208 4.320 -0.001 0.000 0.216 129 A C 2.105 179.740 177.584 0.085 0.000 1.190 129 A CA 1.771 53.871 52.037 0.105 0.000 0.617 129 A CB -1.189 17.792 19.000 -0.031 0.000 0.827 129 A HN 0.562 nan 8.150 nan 0.000 0.443 130 Y N -0.542 119.688 120.300 -0.117 0.000 2.070 130 Y HA -0.252 4.298 4.550 -0.001 0.000 0.280 130 Y C 2.020 177.653 175.900 -0.445 0.000 1.148 130 Y CA 2.249 60.176 58.100 -0.289 0.000 1.125 130 Y CB -0.548 37.650 38.460 -0.437 0.000 0.975 130 Y HN 0.270 nan 8.280 nan 0.000 0.492 131 F N -0.197 119.708 119.950 -0.075 0.000 2.206 131 F HA 0.037 4.563 4.527 -0.000 0.000 0.298 131 F C 2.617 178.036 175.800 -0.636 0.000 1.090 131 F CA 1.230 58.856 58.000 -0.623 0.000 1.323 131 F CB -1.226 36.848 39.000 -1.543 0.000 1.028 131 F HN 0.120 nan 8.300 nan 0.000 0.492 132 G N -0.111 108.496 108.800 -0.321 0.000 2.418 132 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.217 132 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.217 132 G C 1.656 176.523 174.900 -0.054 0.000 1.158 132 G CA 1.015 45.800 45.100 -0.525 0.000 0.771 132 G HN 0.322 nan 8.290 nan 0.000 0.545 133 L N -0.034 121.287 121.223 0.164 0.000 2.102 133 L HA 0.316 4.655 4.340 -0.001 0.000 0.202 133 L C 2.610 179.448 176.870 -0.053 0.000 1.076 133 L CA 1.165 56.072 54.840 0.110 0.000 0.761 133 L CB -0.291 41.772 42.059 0.007 0.000 0.921 133 L HN 0.165 nan 8.230 nan 0.000 0.444 134 L N -1.110 120.009 121.223 -0.174 0.000 2.179 134 L HA -0.036 4.304 4.340 -0.001 0.000 0.208 134 L C 2.258 179.061 176.870 -0.112 0.000 1.096 134 L CA 0.981 55.698 54.840 -0.205 0.000 0.779 134 L CB -0.296 41.510 42.059 -0.423 0.000 0.922 134 L HN 0.338 nan 8.230 nan 0.000 0.443 135 E N -0.496 119.649 120.200 -0.091 0.000 2.228 135 E HA 0.013 4.363 4.350 -0.001 0.000 0.197 135 E C 2.186 178.791 176.600 0.010 0.000 0.909 135 E CA 0.214 56.618 56.400 0.008 0.000 0.911 135 E CB 0.452 30.216 29.700 0.106 0.000 0.887 135 E HN 0.229 nan 8.360 nan 0.000 0.481 136 I N 1.240 121.764 120.570 -0.076 0.000 2.193 136 I HA -0.187 3.983 4.170 -0.001 0.000 0.240 136 I C 2.469 178.574 176.117 -0.020 0.000 1.084 136 I CA 0.923 62.184 61.300 -0.064 0.000 1.365 136 I CB -1.240 36.621 38.000 -0.231 0.000 1.064 136 I HN 0.188 nan 8.210 nan 0.000 0.410 137 C N 0.729 120.016 119.300 -0.021 0.000 2.450 137 C HA 0.158 4.618 4.460 -0.001 0.000 0.279 137 C C 1.820 176.828 174.990 0.030 0.000 1.335 137 C CA 0.717 59.755 59.018 0.034 0.000 1.749 137 C CB -1.268 26.520 27.740 0.079 0.000 1.963 137 C HN 0.797 nan 8.230 nan 0.000 0.501 138 G N 0.985 109.789 108.800 0.007 0.000 2.272 138 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.280 138 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.280 138 G C 0.072 174.972 174.900 -0.001 0.000 1.067 138 G CA 0.380 45.483 45.100 0.004 0.000 0.902 138 G HN 1.181 nan 8.290 nan 0.000 0.500 139 V N -2.630 117.275 119.914 -0.014 0.000 2.599 139 V HA 0.513 4.632 4.120 -0.001 0.000 0.300 139 V C 1.260 177.335 176.094 -0.031 0.000 1.034 139 V CA 0.368 62.657 62.300 -0.019 0.000 1.115 139 V CB 1.323 33.125 31.823 -0.035 0.000 0.934 139 V HN 0.178 nan 8.190 nan 0.000 0.485 140 K N 3.435 123.823 120.400 -0.020 0.000 2.240 140 K HA 0.418 4.737 4.320 -0.001 0.000 0.202 140 K C 0.836 177.419 176.600 -0.027 0.000 1.053 140 K CA 1.021 57.296 56.287 -0.020 0.000 0.973 140 K CB 0.668 33.163 32.500 -0.008 0.000 0.924 140 K HN 1.356 nan 8.250 nan 0.000 0.477 141 G N -1.354 107.430 108.800 -0.027 0.000 2.312 141 G HA2 0.330 4.290 3.960 -0.001 0.000 0.322 141 G HA3 0.330 4.290 3.960 -0.001 0.000 0.322 141 G C 0.273 175.159 174.900 -0.024 0.000 1.645 141 G CA 0.091 45.172 45.100 -0.033 0.000 0.919 141 G HN 0.320 nan 8.290 nan 0.000 0.699 142 G N 0.247 109.031 108.800 -0.028 0.000 2.176 142 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.253 142 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.253 142 G C 0.280 175.171 174.900 -0.016 0.000 0.979 142 G CA 1.119 46.206 45.100 -0.022 0.000 0.641 142 G HN 1.093 nan 8.290 nan 0.000 0.530 143 E N 0.797 120.990 120.200 -0.011 0.000 2.349 143 E HA 0.550 4.899 4.350 -0.001 0.000 0.262 143 E C 0.197 176.801 176.600 0.006 0.000 1.088 143 E CA 0.215 56.618 56.400 0.005 0.000 0.899 143 E CB 0.688 30.402 29.700 0.023 0.000 1.044 143 E HN 0.123 nan 8.360 nan 0.000 0.420 144 T N 1.470 116.034 114.554 0.018 0.000 2.728 144 T HA 0.338 4.688 4.350 -0.001 0.000 0.296 144 T C -0.562 174.231 174.700 0.156 0.000 0.940 144 T CA -0.633 61.492 62.100 0.041 0.000 1.013 144 T CB 0.407 69.242 68.868 -0.054 0.000 0.912 144 T HN 0.093 nan 8.240 nan 0.000 0.484 145 V N 5.111 125.118 119.914 0.154 0.000 2.370 145 V HA 0.457 4.577 4.120 -0.001 0.000 0.283 145 V C 0.034 176.262 176.094 0.224 0.000 1.023 145 V CA -1.002 61.404 62.300 0.177 0.000 0.857 145 V CB 1.291 33.153 31.823 0.063 0.000 0.985 145 V HN 0.865 nan 8.190 nan 0.000 0.443 146 M N 7.251 126.998 119.600 0.246 0.000 2.157 146 M HA 0.685 5.165 4.480 -0.001 0.000 0.354 146 M C -1.159 175.304 176.300 0.271 0.000 1.170 146 M CA -0.084 55.290 55.300 0.124 0.000 1.060 146 M CB 1.304 33.682 32.600 -0.370 0.000 1.615 146 M HN 0.451 nan 8.290 nan 0.000 0.460 147 V N 7.171 127.202 119.914 0.195 0.000 2.638 147 V HA 0.726 4.846 4.120 -0.001 0.000 0.306 147 V C -1.231 174.938 176.094 0.124 0.000 1.052 147 V CA -0.489 61.925 62.300 0.188 0.000 0.885 147 V CB 1.936 33.780 31.823 0.035 0.000 0.999 147 V HN 1.117 nan 8.190 nan 0.000 0.424 148 N N 5.048 123.807 118.700 0.098 0.000 2.563 148 N HA 0.725 5.464 4.740 -0.001 0.000 0.288 148 N C 0.375 175.825 175.510 -0.099 0.000 1.246 148 N CA -0.149 52.833 53.050 -0.114 0.000 0.946 148 N CB 1.078 39.315 38.487 -0.417 0.000 1.213 148 N HN 1.638 nan 8.380 nan 0.000 0.578 149 A N -2.095 120.620 122.820 -0.175 0.000 2.624 149 A HA -0.119 4.201 4.320 -0.001 0.000 0.302 149 A C 1.335 178.911 177.584 -0.012 0.000 1.504 149 A CA 1.133 53.123 52.037 -0.079 0.000 0.804 149 A CB -2.161 16.800 19.000 -0.066 0.000 1.020 149 A HN 1.254 nan 8.150 nan 0.000 0.444 150 A N -1.058 121.767 122.820 0.008 0.000 2.168 150 A HA 0.405 4.725 4.320 -0.001 0.000 0.215 150 A C 2.030 179.691 177.584 0.128 0.000 1.152 150 A CA 1.657 53.748 52.037 0.090 0.000 0.716 150 A CB -0.329 18.757 19.000 0.144 0.000 0.794 150 A HN 2.087 nan 8.150 nan 0.000 0.465 151 A N -0.578 122.277 122.820 0.059 0.000 2.308 151 A HA 0.516 4.836 4.320 -0.001 0.000 0.217 151 A C 1.276 178.861 177.584 0.001 0.000 1.216 151 A CA 0.553 52.615 52.037 0.041 0.000 0.864 151 A CB -0.516 18.481 19.000 -0.005 0.000 0.902 151 A HN 0.581 nan 8.150 nan 0.000 0.499 152 G N -2.238 106.567 108.800 0.009 0.000 2.557 152 G HA2 0.445 4.404 3.960 -0.001 0.000 0.292 152 G HA3 0.445 4.404 3.960 -0.001 0.000 0.292 152 G C 1.165 176.085 174.900 0.034 0.000 1.237 152 G CA 0.092 45.193 45.100 0.001 0.000 0.978 152 G HN 0.464 nan 8.290 nan 0.000 0.498 153 A N -0.938 121.910 122.820 0.046 0.000 1.873 153 A HA -0.051 4.269 4.320 -0.001 0.000 0.218 153 A C 2.495 180.124 177.584 0.074 0.000 1.193 153 A CA 2.313 54.393 52.037 0.071 0.000 0.629 153 A CB -0.771 18.282 19.000 0.088 0.000 0.826 153 A HN 0.517 nan 8.150 nan 0.000 0.447 154 V N -0.466 119.494 119.914 0.077 0.000 2.273 154 V HA -0.072 4.048 4.120 -0.001 0.000 0.242 154 V C 2.860 178.924 176.094 -0.051 0.000 1.035 154 V CA 1.857 64.193 62.300 0.060 0.000 1.013 154 V CB -1.520 30.394 31.823 0.152 0.000 0.652 154 V HN 0.598 nan 8.190 nan 0.000 0.452 155 G N 0.318 109.095 108.800 -0.038 0.000 2.432 155 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.219 155 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.219 155 G C 1.885 176.786 174.900 0.002 0.000 1.135 155 G CA 1.463 46.508 45.100 -0.090 0.000 0.767 155 G HN 0.628 nan 8.290 nan 0.000 0.550 156 S N 0.225 115.975 115.700 0.084 0.000 2.382 156 S HA -0.094 4.375 4.470 -0.001 0.000 0.228 156 S C 2.255 176.952 174.600 0.161 0.000 1.027 156 S CA 1.487 59.800 58.200 0.187 0.000 0.991 156 S CB -0.429 62.866 63.200 0.159 0.000 0.823 156 S HN 0.111 nan 8.310 nan 0.000 0.469 157 V N 1.446 121.395 119.914 0.059 0.000 2.453 157 V HA -0.057 4.062 4.120 -0.001 0.000 0.247 157 V C 2.661 178.706 176.094 -0.081 0.000 1.048 157 V CA 1.249 63.563 62.300 0.024 0.000 1.049 157 V CB -0.723 31.125 31.823 0.042 0.000 0.672 157 V HN 0.434 nan 8.190 nan 0.000 0.457 158 V N 1.203 120.987 119.914 -0.216 0.000 2.287 158 V HA -0.230 3.889 4.120 -0.001 0.000 0.248 158 V C 2.656 178.569 176.094 -0.302 0.000 1.053 158 V CA 2.436 64.508 62.300 -0.379 0.000 1.027 158 V CB -1.355 30.002 31.823 -0.777 0.000 0.646 158 V HN 0.607 nan 8.190 nan 0.000 0.447 159 G N -1.518 107.111 108.800 -0.285 0.000 2.418 159 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.217 159 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.217 159 G C 1.504 176.167 174.900 -0.394 0.000 1.158 159 G CA 0.804 45.532 45.100 -0.619 0.000 0.771 159 G HN 0.555 nan 8.290 nan 0.000 0.545 160 Q N -0.319 119.464 119.800 -0.027 0.000 2.083 160 Q HA 0.086 4.425 4.340 -0.001 0.000 0.198 160 Q C 2.657 178.538 176.000 -0.198 0.000 0.969 160 Q CA 0.709 56.515 55.803 0.005 0.000 0.838 160 Q CB -0.148 28.629 28.738 0.066 0.000 0.900 160 Q HN 0.495 nan 8.270 nan 0.000 0.436 161 I N 0.784 121.207 120.570 -0.246 0.000 2.208 161 I HA -0.296 3.874 4.170 -0.001 0.000 0.245 161 I C 2.398 178.311 176.117 -0.339 0.000 1.097 161 I CA 1.028 62.097 61.300 -0.384 0.000 1.363 161 I CB -0.430 37.394 38.000 -0.294 0.000 1.051 161 I HN 0.173 nan 8.210 nan 0.000 0.413 162 A N 0.534 123.190 122.820 -0.274 0.000 1.898 162 A HA -0.176 4.144 4.320 -0.001 0.000 0.216 162 A C 2.297 179.752 177.584 -0.214 0.000 1.181 162 A CA 1.354 53.252 52.037 -0.232 0.000 0.620 162 A CB -0.283 18.579 19.000 -0.228 0.000 0.819 162 A HN 0.180 nan 8.150 nan 0.000 0.442 163 K N -0.040 120.227 120.400 -0.222 0.000 2.057 163 K HA -0.126 4.193 4.320 -0.001 0.000 0.207 163 K C 1.906 178.405 176.600 -0.168 0.000 1.049 163 K CA 1.649 57.840 56.287 -0.160 0.000 0.931 163 K CB -0.890 31.555 32.500 -0.093 0.000 0.714 163 K HN 0.646 nan 8.250 nan 0.000 0.440 164 L N -0.492 120.586 121.223 -0.241 0.000 2.275 164 L HA 0.047 4.386 4.340 -0.001 0.000 0.215 164 L C 1.405 178.137 176.870 -0.231 0.000 1.119 164 L CA 1.552 56.228 54.840 -0.273 0.000 0.790 164 L CB -0.390 41.397 42.059 -0.453 0.000 0.919 164 L HN -0.182 nan 8.230 nan 0.000 0.443 165 K N 1.169 121.433 120.400 -0.226 0.000 2.487 165 K HA 0.275 4.594 4.320 -0.001 0.000 0.192 165 K C 1.167 177.703 176.600 -0.107 0.000 1.027 165 K CA 0.664 56.859 56.287 -0.153 0.000 1.054 165 K CB -0.227 32.180 32.500 -0.155 0.000 0.824 165 K HN 0.591 nan 8.250 nan 0.000 0.510 166 G N 1.592 110.328 108.800 -0.107 0.000 2.212 166 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.255 166 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.255 166 G C 0.156 175.015 174.900 -0.067 0.000 1.062 166 G CA 0.001 45.055 45.100 -0.076 0.000 0.815 166 G HN 0.288 nan 8.290 nan 0.000 0.497 167 C N -0.206 119.045 119.300 -0.082 0.000 2.365 167 C HA 0.717 5.177 4.460 -0.001 0.000 0.349 167 C C 0.910 175.860 174.990 -0.067 0.000 1.191 167 C CA -0.907 58.071 59.018 -0.068 0.000 2.114 167 C CB 1.596 29.290 27.740 -0.076 0.000 2.367 167 C HN 0.632 nan 8.230 nan 0.000 0.530 168 K N 1.291 121.665 120.400 -0.043 0.000 2.276 168 K HA 0.545 4.865 4.320 -0.001 0.000 0.283 168 K C -1.265 175.316 176.600 -0.032 0.000 1.044 168 K CA -0.128 56.140 56.287 -0.032 0.000 0.944 168 K CB 0.563 33.053 32.500 -0.016 0.000 1.012 168 K HN 0.549 nan 8.250 nan 0.000 0.472 169 V N 4.983 124.862 119.914 -0.059 0.000 2.487 169 V HA 0.297 4.417 4.120 -0.001 0.000 0.298 169 V C -0.742 175.361 176.094 0.014 0.000 1.028 169 V CA -0.924 61.308 62.300 -0.114 0.000 0.860 169 V CB 1.806 33.357 31.823 -0.452 0.000 0.991 169 V HN 0.532 nan 8.190 nan 0.000 0.427 170 V N 4.007 123.991 119.914 0.116 0.000 2.384 170 V HA 0.808 4.928 4.120 -0.001 0.000 0.287 170 V C 0.584 176.786 176.094 0.180 0.000 1.020 170 V CA -0.253 62.187 62.300 0.234 0.000 0.850 170 V CB 1.640 33.708 31.823 0.408 0.000 0.987 170 V HN 0.953 nan 8.190 nan 0.000 0.436 171 G N 3.073 111.975 108.800 0.171 0.000 2.495 171 G HA2 0.759 4.719 3.960 -0.001 0.000 0.318 171 G HA3 0.759 4.719 3.960 -0.001 0.000 0.318 171 G C -0.785 173.999 174.900 -0.194 0.000 1.257 171 G CA -0.455 44.693 45.100 0.081 0.000 0.962 171 G HN 1.042 nan 8.290 nan 0.000 0.483 172 A N 0.683 123.331 122.820 -0.287 0.000 2.342 172 A HA 0.888 5.208 4.320 -0.001 0.000 0.323 172 A C -0.071 177.404 177.584 -0.182 0.000 1.125 172 A CA -0.463 51.224 52.037 -0.583 0.000 0.785 172 A CB 1.531 20.318 19.000 -0.354 0.000 1.221 172 A HN 2.027 nan 8.150 nan 0.000 0.463 173 V N -0.940 118.931 119.914 -0.071 0.000 3.181 173 V HA 0.907 5.026 4.120 -0.001 0.000 0.308 173 V C 0.482 176.574 176.094 -0.003 0.000 1.214 173 V CA -0.049 62.278 62.300 0.045 0.000 1.053 173 V CB 1.474 33.284 31.823 -0.022 0.000 1.069 173 V HN 1.226 nan 8.190 nan 0.000 0.441 174 G N 0.336 109.085 108.800 -0.085 0.000 3.233 174 G HA2 0.492 4.452 3.960 -0.001 0.000 0.234 174 G HA3 0.492 4.452 3.960 -0.001 0.000 0.234 174 G C 0.385 175.126 174.900 -0.265 0.000 1.137 174 G CA 0.650 45.511 45.100 -0.398 0.000 0.763 174 G HN 1.489 nan 8.290 nan 0.000 0.549 175 S N -1.290 114.316 115.700 -0.156 0.000 2.556 175 S HA 0.372 4.842 4.470 -0.001 0.000 0.271 175 S C -0.155 174.405 174.600 -0.066 0.000 1.135 175 S CA -0.579 57.554 58.200 -0.110 0.000 0.858 175 S CB 2.012 65.153 63.200 -0.098 0.000 1.114 175 S HN -0.132 nan 8.310 nan 0.000 0.468 176 D N 1.254 121.625 120.400 -0.047 0.000 2.178 176 D HA -0.077 4.562 4.640 -0.001 0.000 0.202 176 D C 1.566 177.859 176.300 -0.012 0.000 0.974 176 D CA 1.474 55.462 54.000 -0.020 0.000 0.841 176 D CB -0.143 40.649 40.800 -0.014 0.000 0.953 176 D HN 0.861 nan 8.370 nan 0.000 0.478 177 E N 1.078 121.265 120.200 -0.023 0.000 2.077 177 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 177 E C 1.650 178.252 176.600 0.003 0.000 0.989 177 E CA 1.042 57.434 56.400 -0.013 0.000 0.800 177 E CB 0.175 29.856 29.700 -0.031 0.000 0.746 177 E HN 0.140 nan 8.360 nan 0.000 0.452 178 K N -0.045 120.344 120.400 -0.019 0.000 2.103 178 K HA -0.067 4.253 4.320 -0.001 0.000 0.204 178 K C 2.143 178.761 176.600 0.031 0.000 1.052 178 K CA 1.047 57.335 56.287 0.002 0.000 0.945 178 K CB 0.067 32.545 32.500 -0.037 0.000 0.722 178 K HN 0.009 nan 8.250 nan 0.000 0.443 179 V N 1.680 121.599 119.914 0.008 0.000 2.231 179 V HA -0.325 3.795 4.120 -0.001 0.000 0.248 179 V C 2.379 178.477 176.094 0.007 0.000 1.054 179 V CA 2.286 64.594 62.300 0.013 0.000 1.015 179 V CB -0.761 31.078 31.823 0.026 0.000 0.638 179 V HN 0.397 nan 8.190 nan 0.000 0.444 180 A N -1.357 121.472 122.820 0.015 0.000 1.930 180 A HA -0.255 4.065 4.320 -0.001 0.000 0.217 180 A C 2.154 179.732 177.584 -0.009 0.000 1.175 180 A CA 2.021 54.060 52.037 0.003 0.000 0.627 180 A CB -0.763 18.244 19.000 0.013 0.000 0.815 180 A HN 0.680 nan 8.150 nan 0.000 0.443 181 Y N 0.509 120.748 120.300 -0.100 0.000 2.181 181 Y HA -0.134 4.416 4.550 -0.001 0.000 0.288 181 Y C 1.885 177.658 175.900 -0.212 0.000 1.146 181 Y CA 1.887 59.908 58.100 -0.133 0.000 1.164 181 Y CB -0.219 38.169 38.460 -0.121 0.000 0.982 181 Y HN 0.207 nan 8.280 nan 0.000 0.515 182 L N -0.221 120.864 121.223 -0.231 0.000 2.156 182 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 182 L C 2.421 179.004 176.870 -0.479 0.000 1.095 182 L CA 1.207 55.712 54.840 -0.557 0.000 0.770 182 L CB -0.567 41.229 42.059 -0.440 0.000 0.914 182 L HN 0.290 nan 8.230 nan 0.000 0.439 183 Q N 0.494 120.159 119.800 -0.224 0.000 2.050 183 Q HA -0.227 4.113 4.340 -0.001 0.000 0.202 183 Q C 2.691 178.585 176.000 -0.176 0.000 0.980 183 Q CA 2.285 58.011 55.803 -0.129 0.000 0.840 183 Q CB -0.287 28.420 28.738 -0.051 0.000 0.898 183 Q HN 0.528 nan 8.270 nan 0.000 0.424 184 K N 1.207 121.474 120.400 -0.223 0.000 2.103 184 K HA -0.136 4.183 4.320 -0.001 0.000 0.207 184 K C 1.760 178.185 176.600 -0.292 0.000 1.048 184 K CA 1.522 57.673 56.287 -0.227 0.000 0.930 184 K CB -1.215 31.145 32.500 -0.232 0.000 0.716 184 K HN 0.223 nan 8.250 nan 0.000 0.444 185 L N -1.456 119.486 121.223 -0.470 0.000 2.187 185 L HA -0.018 4.321 4.340 -0.001 0.000 0.213 185 L C 2.003 178.737 176.870 -0.226 0.000 1.100 185 L CA 1.328 55.895 54.840 -0.455 0.000 0.765 185 L CB -0.133 41.477 42.059 -0.747 0.000 0.904 185 L HN 0.743 nan 8.230 nan 0.000 0.437 186 G N -2.054 106.654 108.800 -0.153 0.000 2.175 186 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.182 186 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.182 186 G C 0.096 175.103 174.900 0.177 0.000 1.003 186 G CA -0.683 44.420 45.100 0.005 0.000 0.666 186 G HN 0.012 nan 8.290 nan 0.000 0.506 187 F N 2.068 121.979 119.950 -0.065 0.000 2.572 187 F HA 0.306 4.833 4.527 -0.000 0.000 0.370 187 F C 1.549 177.345 175.800 -0.007 0.000 1.103 187 F CA -0.217 57.763 58.000 -0.033 0.000 1.286 187 F CB 0.484 39.471 39.000 -0.021 0.000 1.105 187 F HN 0.054 nan 8.300 nan 0.000 0.583 188 D N 1.082 121.583 120.400 0.169 0.000 2.097 188 D HA -0.055 4.584 4.640 -0.001 0.000 0.195 188 D C 0.018 176.393 176.300 0.125 0.000 0.989 188 D CA 1.506 55.569 54.000 0.105 0.000 0.827 188 D CB 0.038 40.875 40.800 0.062 0.000 0.966 188 D HN 0.125 nan 8.370 nan 0.000 0.456 189 V N 0.261 120.277 119.914 0.171 0.000 2.760 189 V HA 0.526 4.646 4.120 -0.001 0.000 0.309 189 V C -0.666 175.585 176.094 0.263 0.000 1.077 189 V CA -0.934 61.489 62.300 0.203 0.000 0.910 189 V CB 2.706 34.661 31.823 0.219 0.000 1.008 189 V HN -0.200 nan 8.190 nan 0.000 0.424 190 V N 4.931 124.996 119.914 0.252 0.000 2.733 190 V HA 0.722 4.842 4.120 -0.001 0.000 0.306 190 V C -0.876 175.376 176.094 0.263 0.000 1.084 190 V CA -0.599 61.826 62.300 0.207 0.000 0.905 190 V CB 1.692 33.591 31.823 0.126 0.000 1.010 190 V HN 0.892 nan 8.190 nan 0.000 0.424 191 F N 1.165 121.194 119.950 0.132 0.000 2.643 191 F HA 0.717 5.243 4.527 -0.001 0.000 0.314 191 F C -0.747 175.128 175.800 0.126 0.000 1.096 191 F CA -1.071 56.997 58.000 0.113 0.000 0.953 191 F CB 1.898 40.969 39.000 0.118 0.000 1.345 191 F HN 0.378 nan 8.300 nan 0.000 0.468 192 N N 1.683 120.537 118.700 0.257 0.000 2.485 192 N HA 0.103 4.843 4.740 -0.001 0.000 0.243 192 N C 0.230 175.876 175.510 0.226 0.000 0.987 192 N CA -0.668 52.430 53.050 0.080 0.000 0.940 192 N CB 0.586 39.078 38.487 0.008 0.000 1.122 192 N HN 0.848 nan 8.380 nan 0.000 0.509 193 Y N 3.069 123.509 120.300 0.234 0.000 2.574 193 Y HA 0.134 4.683 4.550 -0.000 0.000 0.294 193 Y C 1.117 177.158 175.900 0.235 0.000 1.142 193 Y CA 0.900 59.232 58.100 0.387 0.000 1.314 193 Y CB -0.014 38.727 38.460 0.468 0.000 0.991 193 Y HN 0.357 nan 8.280 nan 0.000 0.555 194 K N 0.193 120.395 120.400 -0.331 0.000 2.365 194 K HA 0.031 4.351 4.320 -0.001 0.000 0.197 194 K C 1.456 178.036 176.600 -0.033 0.000 1.042 194 K CA 1.336 57.509 56.287 -0.190 0.000 0.987 194 K CB 0.047 32.352 32.500 -0.326 0.000 0.779 194 K HN 0.588 nan 8.250 nan 0.000 0.484 195 T N -2.370 112.186 114.554 0.004 0.000 2.975 195 T HA 0.103 4.453 4.350 -0.001 0.000 0.261 195 T C 0.776 175.508 174.700 0.053 0.000 0.984 195 T CA -0.372 61.742 62.100 0.023 0.000 0.911 195 T CB -0.347 68.524 68.868 0.005 0.000 1.127 195 T HN -0.048 nan 8.240 nan 0.000 0.514 196 V N 0.911 120.883 119.914 0.097 0.000 2.963 196 V HA 0.345 4.464 4.120 -0.001 0.000 0.306 196 V C 1.600 177.714 176.094 0.033 0.000 1.077 196 V CA -0.118 62.219 62.300 0.063 0.000 1.124 196 V CB 1.038 32.892 31.823 0.052 0.000 0.987 196 V HN 0.469 nan 8.190 nan 0.000 0.487 197 E N 2.273 122.476 120.200 0.004 0.000 2.072 197 E HA -0.075 4.275 4.350 -0.001 0.000 0.191 197 E C 1.042 177.637 176.600 -0.008 0.000 0.985 197 E CA 1.244 57.643 56.400 -0.001 0.000 0.801 197 E CB 0.173 29.867 29.700 -0.010 0.000 0.750 197 E HN 0.868 nan 8.360 nan 0.000 0.452 198 S N -0.610 115.070 115.700 -0.033 0.000 2.672 198 S HA 0.200 4.669 4.470 -0.001 0.000 0.291 198 S C 0.223 174.769 174.600 -0.091 0.000 1.145 198 S CA -0.839 57.332 58.200 -0.048 0.000 1.013 198 S CB 1.403 64.570 63.200 -0.054 0.000 1.017 198 S HN 0.295 nan 8.310 nan 0.000 0.487 199 L N 5.184 126.357 121.223 -0.083 0.000 2.012 199 L HA 0.062 4.402 4.340 -0.001 0.000 0.210 199 L C 2.255 178.997 176.870 -0.213 0.000 1.073 199 L CA 2.505 57.254 54.840 -0.151 0.000 0.748 199 L CB -0.859 41.106 42.059 -0.157 0.000 0.891 199 L HN 0.965 nan 8.230 nan 0.000 0.431 200 E N -0.569 119.535 120.200 -0.159 0.000 2.058 200 E HA -0.275 4.075 4.350 -0.001 0.000 0.194 200 E C 1.999 178.524 176.600 -0.125 0.000 0.997 200 E CA 1.783 58.099 56.400 -0.139 0.000 0.801 200 E CB -0.131 29.509 29.700 -0.100 0.000 0.746 200 E HN 0.681 nan 8.360 nan 0.000 0.450 201 E N -0.554 119.576 120.200 -0.116 0.000 2.106 201 E HA -0.118 4.232 4.350 -0.001 0.000 0.192 201 E C 2.128 178.645 176.600 -0.137 0.000 0.984 201 E CA 1.481 57.819 56.400 -0.102 0.000 0.806 201 E CB 0.027 29.678 29.700 -0.081 0.000 0.750 201 E HN 0.251 nan 8.360 nan 0.000 0.458 202 T N 1.540 115.965 114.554 -0.215 0.000 2.746 202 T HA -0.117 4.233 4.350 -0.001 0.000 0.267 202 T C 1.943 176.449 174.700 -0.323 0.000 1.039 202 T CA 0.806 62.706 62.100 -0.333 0.000 1.142 202 T CB -0.172 68.329 68.868 -0.612 0.000 0.866 202 T HN 0.075 nan 8.240 nan 0.000 0.444 203 L N 0.515 121.566 121.223 -0.285 0.000 2.083 203 L HA -0.092 4.247 4.340 -0.001 0.000 0.209 203 L C 2.605 179.507 176.870 0.054 0.000 1.083 203 L CA 1.101 55.895 54.840 -0.077 0.000 0.752 203 L CB -0.366 41.640 42.059 -0.089 0.000 0.899 203 L HN 0.143 nan 8.230 nan 0.000 0.433 204 K N 0.336 120.722 120.400 -0.024 0.000 2.025 204 K HA -0.146 4.174 4.320 -0.001 0.000 0.207 204 K C 2.301 178.877 176.600 -0.039 0.000 1.049 204 K CA 1.396 57.669 56.287 -0.023 0.000 0.933 204 K CB -0.106 32.369 32.500 -0.042 0.000 0.714 204 K HN -0.163 nan 8.250 nan 0.000 0.438 205 K N -0.335 120.033 120.400 -0.054 0.000 2.097 205 K HA 0.043 4.362 4.320 -0.001 0.000 0.206 205 K C 2.229 178.813 176.600 -0.027 0.000 1.049 205 K CA 1.055 57.314 56.287 -0.046 0.000 0.933 205 K CB -0.779 31.689 32.500 -0.055 0.000 0.717 205 K HN 0.477 nan 8.250 nan 0.000 0.442 206 A N -0.509 122.307 122.820 -0.007 0.000 1.933 206 A HA 0.020 4.340 4.320 -0.001 0.000 0.218 206 A C 1.482 179.071 177.584 0.009 0.000 1.175 206 A CA 1.623 53.692 52.037 0.053 0.000 0.628 206 A CB -0.073 19.023 19.000 0.159 0.000 0.814 206 A HN 0.303 nan 8.150 nan 0.000 0.444 207 S N -1.426 114.233 115.700 -0.069 0.000 2.423 207 S HA 0.465 4.935 4.470 -0.001 0.000 0.213 207 S C -2.442 172.032 174.600 -0.211 0.000 1.131 207 S CA -0.987 57.071 58.200 -0.238 0.000 1.155 207 S CB 1.042 63.855 63.200 -0.644 0.000 1.202 207 S HN 0.027 nan 8.310 nan 0.000 0.441 208 P HA -0.077 nan 4.420 nan 0.000 0.216 208 P C 0.677 177.914 177.300 -0.106 0.000 1.150 208 P CA 1.081 64.124 63.100 -0.094 0.000 0.843 208 P CB 0.155 31.815 31.700 -0.067 0.000 0.787 209 D N -1.339 118.981 120.400 -0.133 0.000 2.363 209 D HA 0.129 4.769 4.640 -0.001 0.000 0.220 209 D C 1.398 177.610 176.300 -0.147 0.000 0.994 209 D CA 1.143 55.073 54.000 -0.116 0.000 0.890 209 D CB -0.048 40.691 40.800 -0.102 0.000 0.906 209 D HN 0.137 nan 8.370 nan 0.000 0.530 210 G N -0.047 108.598 108.800 -0.258 0.000 2.627 210 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.214 210 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.214 210 G C -1.233 173.361 174.900 -0.509 0.000 1.331 210 G CA -0.890 44.045 45.100 -0.276 0.000 0.891 210 G HN 0.146 nan 8.290 nan 0.000 0.539 211 Y N 0.657 120.957 120.300 0.000 0.000 2.376 211 Y HA 0.477 5.026 4.550 -0.000 0.000 0.340 211 Y C 1.214 177.140 175.900 0.042 0.000 0.965 211 Y CA -0.570 57.542 58.100 0.021 0.000 1.078 211 Y CB 2.027 40.495 38.460 0.013 0.000 1.193 211 Y HN 0.518 nan 8.280 nan 0.000 0.452 212 D N 1.296 121.797 120.400 0.168 0.000 2.137 212 D HA -0.002 4.638 4.640 -0.001 0.000 0.202 212 D C -0.171 176.232 176.300 0.172 0.000 0.970 212 D CA 1.290 55.373 54.000 0.138 0.000 0.837 212 D CB 0.350 41.206 40.800 0.093 0.000 0.981 212 D HN 0.328 nan 8.370 nan 0.000 0.475 213 C N 0.214 119.640 119.300 0.210 0.000 2.698 213 C HA 0.432 4.891 4.460 -0.001 0.000 0.309 213 C C -0.918 174.253 174.990 0.303 0.000 1.186 213 C CA -0.997 58.151 59.018 0.217 0.000 1.474 213 C CB 1.462 29.302 27.740 0.167 0.000 2.020 213 C HN 0.251 nan 8.230 nan 0.000 0.474 214 Y N 2.118 122.491 120.300 0.120 0.000 2.327 214 Y HA 0.560 5.109 4.550 -0.000 0.000 0.325 214 Y C -1.259 174.721 175.900 0.133 0.000 0.999 214 Y CA -1.776 56.388 58.100 0.107 0.000 1.195 214 Y CB 0.639 39.138 38.460 0.065 0.000 1.132 214 Y HN 0.667 nan 8.280 nan 0.000 0.455 215 F N 6.648 126.635 119.950 0.063 0.000 2.377 215 F HA 0.316 4.843 4.527 -0.000 0.000 0.360 215 F C -0.348 175.300 175.800 -0.254 0.000 1.147 215 F CA -0.608 57.357 58.000 -0.059 0.000 1.170 215 F CB 0.123 39.135 39.000 0.020 0.000 1.339 215 F HN 0.499 nan 8.300 nan 0.000 0.552 216 D N 4.229 124.293 120.400 -0.560 0.000 2.317 216 D HA 0.197 4.836 4.640 -0.001 0.000 0.234 216 D C 0.225 176.375 176.300 -0.249 0.000 1.112 216 D CA -0.102 53.514 54.000 -0.640 0.000 0.840 216 D CB 0.657 40.843 40.800 -1.022 0.000 1.078 216 D HN 0.441 nan 8.370 nan 0.000 0.486 217 N N 2.611 121.259 118.700 -0.087 0.000 2.254 217 N HA 0.034 4.774 4.740 -0.001 0.000 0.190 217 N C 0.913 176.336 175.510 -0.143 0.000 1.107 217 N CA 0.198 53.221 53.050 -0.044 0.000 0.869 217 N CB 1.225 39.732 38.487 0.033 0.000 0.983 217 N HN 0.264 nan 8.380 nan 0.000 0.487 218 V N -0.700 119.105 119.914 -0.181 0.000 3.090 218 V HA 0.322 4.442 4.120 -0.001 0.000 0.237 218 V C 1.255 177.260 176.094 -0.148 0.000 1.209 218 V CA 0.752 62.913 62.300 -0.231 0.000 1.209 218 V CB -0.104 31.491 31.823 -0.379 0.000 0.971 218 V HN 0.347 nan 8.190 nan 0.000 0.477 219 G N 0.053 108.827 108.800 -0.043 0.000 2.645 219 G HA2 0.237 4.196 3.960 -0.001 0.000 0.246 219 G HA3 0.237 4.196 3.960 -0.001 0.000 0.246 219 G C 0.711 175.649 174.900 0.062 0.000 1.322 219 G CA -0.217 44.897 45.100 0.022 0.000 0.898 219 G HN 1.807 nan 8.290 nan 0.000 0.573 220 G N -1.706 107.127 108.800 0.055 0.000 2.578 220 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.275 220 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.275 220 G C 0.967 175.922 174.900 0.092 0.000 1.271 220 G CA 1.187 46.323 45.100 0.059 0.000 0.941 220 G HN 1.511 nan 8.290 nan 0.000 0.564 221 E N -0.690 119.561 120.200 0.085 0.000 2.118 221 E HA -0.094 4.256 4.350 -0.001 0.000 0.195 221 E C 2.244 178.898 176.600 0.090 0.000 0.992 221 E CA 1.670 58.115 56.400 0.074 0.000 0.804 221 E CB -0.181 29.557 29.700 0.064 0.000 0.741 221 E HN 0.466 nan 8.360 nan 0.000 0.458 222 F N 2.026 121.971 119.950 -0.009 0.000 2.095 222 F HA -0.236 4.290 4.527 -0.001 0.000 0.298 222 F C 2.452 178.257 175.800 0.009 0.000 1.104 222 F CA 1.634 59.623 58.000 -0.018 0.000 1.232 222 F CB -0.138 38.816 39.000 -0.078 0.000 0.987 222 F HN -0.113 nan 8.300 nan 0.000 0.475 223 S N 0.262 116.161 115.700 0.331 0.000 2.406 223 S HA -0.154 4.315 4.470 -0.001 0.000 0.228 223 S C 1.666 176.333 174.600 0.112 0.000 1.020 223 S CA 1.002 59.393 58.200 0.318 0.000 0.965 223 S CB -0.431 62.992 63.200 0.372 0.000 0.798 223 S HN 0.420 nan 8.310 nan 0.000 0.488 224 N N 1.594 120.334 118.700 0.066 0.000 2.104 224 N HA -0.077 4.663 4.740 -0.001 0.000 0.190 224 N C 1.781 177.266 175.510 -0.042 0.000 1.024 224 N CA 1.599 54.660 53.050 0.019 0.000 0.853 224 N CB -0.964 37.534 38.487 0.017 0.000 1.008 224 N HN 0.342 nan 8.380 nan 0.000 0.424 225 T N 0.861 115.353 114.554 -0.103 0.000 2.737 225 T HA -0.032 4.318 4.350 -0.001 0.000 0.265 225 T C 2.167 176.732 174.700 -0.226 0.000 1.038 225 T CA 0.881 62.876 62.100 -0.175 0.000 1.144 225 T CB -0.381 68.330 68.868 -0.262 0.000 0.866 225 T HN -0.028 nan 8.240 nan 0.000 0.434 226 V N 1.467 121.185 119.914 -0.327 0.000 2.392 226 V HA -0.142 3.978 4.120 -0.001 0.000 0.249 226 V C 2.388 178.323 176.094 -0.266 0.000 1.059 226 V CA 1.365 63.400 62.300 -0.442 0.000 1.051 226 V CB -0.662 30.642 31.823 -0.865 0.000 0.658 226 V HN 0.479 nan 8.190 nan 0.000 0.455 227 I N 0.930 121.420 120.570 -0.134 0.000 2.264 227 I HA -0.206 3.963 4.170 -0.001 0.000 0.248 227 I C 2.440 178.545 176.117 -0.019 0.000 1.111 227 I CA 1.671 62.956 61.300 -0.024 0.000 1.382 227 I CB -0.721 37.300 38.000 0.036 0.000 1.060 227 I HN 0.438 nan 8.210 nan 0.000 0.418 228 G N -0.437 108.337 108.800 -0.043 0.000 2.586 228 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.215 228 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.215 228 G C 1.284 176.176 174.900 -0.013 0.000 1.128 228 G CA 0.313 45.395 45.100 -0.031 0.000 0.774 228 G HN 0.475 nan 8.290 nan 0.000 0.543 229 Q N -0.612 119.187 119.800 -0.001 0.000 2.112 229 Q HA 0.263 4.602 4.340 -0.001 0.000 0.222 229 Q C 0.079 176.173 176.000 0.158 0.000 0.798 229 Q CA -0.479 55.372 55.803 0.079 0.000 1.060 229 Q CB 0.670 29.491 28.738 0.137 0.000 1.184 229 Q HN 0.280 nan 8.270 nan 0.000 0.475 230 M N 1.370 121.028 119.600 0.096 0.000 2.238 230 M HA 0.177 4.657 4.480 -0.001 0.000 0.347 230 M C 0.333 176.682 176.300 0.081 0.000 1.173 230 M CA 0.480 55.853 55.300 0.121 0.000 1.147 230 M CB 0.185 32.843 32.600 0.097 0.000 1.547 230 M HN -0.057 nan 8.290 nan 0.000 0.455 231 K N 1.332 121.779 120.400 0.078 0.000 2.219 231 K HA 0.131 4.450 4.320 -0.001 0.000 0.258 231 K C 0.081 176.675 176.600 -0.010 0.000 1.008 231 K CA -0.411 55.892 56.287 0.027 0.000 0.928 231 K CB 0.562 33.082 32.500 0.034 0.000 0.983 231 K HN 0.437 nan 8.250 nan 0.000 0.484 232 K N 1.235 121.573 120.400 -0.105 0.000 2.524 232 K HA -0.134 4.186 4.320 -0.001 0.000 0.279 232 K C -0.654 175.798 176.600 -0.246 0.000 0.993 232 K CA 0.354 56.439 56.287 -0.338 0.000 1.030 232 K CB -0.007 32.164 32.500 -0.547 0.000 0.891 232 K HN 0.493 nan 8.250 nan 0.000 0.488 233 F N -0.369 119.595 119.950 0.024 0.000 3.006 233 F HA -0.203 4.324 4.527 -0.001 0.000 0.289 233 F C 0.916 176.743 175.800 0.046 0.000 0.772 233 F CA 0.843 58.860 58.000 0.028 0.000 1.162 233 F CB -2.419 36.591 39.000 0.016 0.000 1.382 233 F HN 0.699 nan 8.300 nan 0.000 0.406 234 G N 0.612 109.507 108.800 0.160 0.000 2.559 234 G HA2 0.405 4.365 3.960 -0.001 0.000 0.235 234 G HA3 0.405 4.365 3.960 -0.001 0.000 0.235 234 G C 0.125 175.119 174.900 0.156 0.000 1.266 234 G CA -0.618 44.574 45.100 0.153 0.000 0.847 234 G HN 0.351 nan 8.290 nan 0.000 0.583 235 R N 0.513 121.104 120.500 0.152 0.000 2.387 235 R HA 0.445 4.785 4.340 -0.001 0.000 0.314 235 R C -0.407 175.980 176.300 0.145 0.000 0.958 235 R CA -0.508 55.672 56.100 0.133 0.000 0.846 235 R CB 1.975 32.339 30.300 0.107 0.000 1.147 235 R HN 0.387 nan 8.270 nan 0.000 0.447 236 I N 2.225 122.869 120.570 0.124 0.000 2.362 236 I HA 0.380 4.549 4.170 -0.001 0.000 0.289 236 I C -0.026 176.100 176.117 0.014 0.000 0.994 236 I CA -0.817 60.542 61.300 0.098 0.000 1.158 236 I CB 1.958 40.034 38.000 0.128 0.000 1.315 236 I HN 0.641 nan 8.210 nan 0.000 0.451 237 A N 7.973 130.750 122.820 -0.072 0.000 2.269 237 A HA 0.595 4.915 4.320 -0.001 0.000 0.302 237 A C -0.139 177.338 177.584 -0.178 0.000 1.266 237 A CA -0.405 51.575 52.037 -0.096 0.000 0.894 237 A CB -0.033 18.830 19.000 -0.229 0.000 1.147 237 A HN 0.725 nan 8.150 nan 0.000 0.537 238 I N 3.577 124.121 120.570 -0.043 0.000 2.260 238 I HA 0.044 4.214 4.170 -0.001 0.000 0.297 238 I C 1.087 177.083 176.117 -0.202 0.000 1.143 238 I CA -0.270 60.959 61.300 -0.119 0.000 1.271 238 I CB 0.603 38.573 38.000 -0.051 0.000 1.461 238 I HN 0.879 nan 8.210 nan 0.000 0.530 239 C N 4.579 123.690 119.300 -0.316 0.000 2.541 239 C HA 0.491 4.951 4.460 -0.001 0.000 0.284 239 C C 1.151 175.979 174.990 -0.270 0.000 1.341 239 C CA 0.699 59.417 59.018 -0.500 0.000 1.732 239 C CB -0.413 27.128 27.740 -0.333 0.000 2.126 239 C HN 0.801 nan 8.230 nan 0.000 0.505 240 G N -1.372 107.357 108.800 -0.118 0.000 2.687 240 G HA2 0.613 4.572 3.960 -0.001 0.000 0.291 240 G HA3 0.613 4.572 3.960 -0.001 0.000 0.291 240 G C -1.291 173.594 174.900 -0.025 0.000 1.420 240 G CA 0.280 45.395 45.100 0.026 0.000 0.796 240 G HN 1.026 nan 8.290 nan 0.000 0.485 241 A N 0.025 122.828 122.820 -0.027 0.000 3.415 241 A HA 0.461 4.781 4.320 -0.001 0.000 0.244 241 A C 0.845 178.050 177.584 -0.632 0.000 0.988 241 A CA -0.284 51.654 52.037 -0.165 0.000 0.991 241 A CB -0.204 18.815 19.000 0.031 0.000 1.240 241 A HN 0.852 nan 8.150 nan 0.000 0.541 242 I N 0.523 120.610 120.570 -0.804 0.000 2.567 242 I HA -0.208 3.962 4.170 -0.001 0.000 0.257 242 I C 2.346 178.091 176.117 -0.621 0.000 1.184 242 I CA 2.018 62.627 61.300 -1.151 0.000 1.451 242 I CB 0.257 37.915 38.000 -0.571 0.000 1.089 242 I HN 0.601 nan 8.210 nan 0.000 0.441 243 S N -0.901 114.583 115.700 -0.360 0.000 2.474 243 S HA -0.160 4.309 4.470 -0.001 0.000 0.235 243 S C 1.818 176.337 174.600 -0.136 0.000 0.997 243 S CA 1.282 59.371 58.200 -0.185 0.000 0.949 243 S CB -0.898 62.234 63.200 -0.113 0.000 0.766 243 S HN 0.654 nan 8.310 nan 0.000 0.517 244 T N -2.560 111.908 114.554 -0.144 0.000 3.037 244 T HA 0.194 4.543 4.350 -0.001 0.000 0.251 244 T C 1.353 176.108 174.700 0.092 0.000 1.079 244 T CA -0.184 61.910 62.100 -0.010 0.000 1.067 244 T CB -0.502 68.400 68.868 0.057 0.000 0.948 244 T HN 0.311 nan 8.240 nan 0.000 0.496 245 Y N 2.705 122.966 120.300 -0.064 0.000 2.293 245 Y HA 0.206 4.756 4.550 -0.000 0.000 0.291 245 Y C 1.932 177.758 175.900 -0.122 0.000 1.137 245 Y CA -0.138 57.927 58.100 -0.058 0.000 1.202 245 Y CB -0.641 37.801 38.460 -0.030 0.000 0.990 245 Y HN 0.380 nan 8.280 nan 0.000 0.537 246 N N 0.055 118.689 118.700 -0.111 0.000 2.204 246 N HA 0.034 4.774 4.740 -0.001 0.000 0.219 246 N C 0.255 175.577 175.510 -0.314 0.000 1.151 246 N CA -0.071 52.756 53.050 -0.371 0.000 0.867 246 N CB 0.682 38.528 38.487 -1.068 0.000 1.043 246 N HN 0.198 nan 8.380 nan 0.000 0.516 247 R N 1.585 121.999 120.500 -0.142 0.000 2.390 247 R HA 0.089 4.428 4.340 -0.001 0.000 0.291 247 R C 1.275 177.551 176.300 -0.039 0.000 1.070 247 R CA 0.135 56.187 56.100 -0.081 0.000 1.014 247 R CB 0.786 31.065 30.300 -0.034 0.000 1.007 247 R HN 0.071 nan 8.270 nan 0.000 0.466 248 T N 1.189 115.731 114.554 -0.020 0.000 2.735 248 T HA 0.029 4.379 4.350 -0.001 0.000 0.256 248 T C 1.399 176.103 174.700 0.007 0.000 1.042 248 T CA 0.573 62.673 62.100 0.000 0.000 1.147 248 T CB -0.358 68.520 68.868 0.016 0.000 0.865 248 T HN 0.632 nan 8.240 nan 0.000 0.421 249 G N 2.879 111.685 108.800 0.010 0.000 2.468 249 G HA2 0.475 4.435 3.960 -0.001 0.000 0.264 249 G HA3 0.475 4.435 3.960 -0.001 0.000 0.264 249 G C -2.299 172.608 174.900 0.010 0.000 1.460 249 G CA -1.009 44.098 45.100 0.011 0.000 1.060 249 G HN 0.352 nan 8.290 nan 0.000 0.543 250 P HA 0.269 nan 4.420 nan 0.000 0.274 250 P C 0.067 177.376 177.300 0.016 0.000 1.246 250 P CA -0.571 62.537 63.100 0.013 0.000 0.795 250 P CB 0.492 32.200 31.700 0.012 0.000 1.006 251 L N 1.949 123.183 121.223 0.018 0.000 2.492 251 L HA 0.138 4.478 4.340 -0.001 0.000 0.280 251 L C -1.508 175.376 176.870 0.022 0.000 1.240 251 L CA -1.286 53.568 54.840 0.022 0.000 0.831 251 L CB -0.668 41.406 42.059 0.026 0.000 1.100 251 L HN 0.369 nan 8.230 nan 0.000 0.505 252 P HA 0.201 nan 4.420 nan 0.000 0.274 252 P C -2.547 174.769 177.300 0.025 0.000 1.256 252 P CA -1.283 61.832 63.100 0.026 0.000 0.795 252 P CB -0.643 31.075 31.700 0.031 0.000 1.038 253 P HA 0.063 nan 4.420 nan 0.000 0.265 253 P C 0.656 177.971 177.300 0.026 0.000 1.187 253 P CA 0.425 63.538 63.100 0.021 0.000 0.766 253 P CB -0.038 31.673 31.700 0.017 0.000 0.820 254 G N 3.171 111.986 108.800 0.026 0.000 2.684 254 G HA2 0.356 4.316 3.960 -0.001 0.000 0.255 254 G HA3 0.356 4.316 3.960 -0.001 0.000 0.255 254 G C -2.342 172.576 174.900 0.030 0.000 1.219 254 G CA -0.872 44.246 45.100 0.031 0.000 0.901 254 G HN 0.387 nan 8.290 nan 0.000 0.548 255 P HA 0.252 nan 4.420 nan 0.000 0.272 255 P C -2.638 174.676 177.300 0.024 0.000 1.223 255 P CA -1.357 61.763 63.100 0.033 0.000 0.784 255 P CB 0.111 31.840 31.700 0.047 0.000 0.923 256 P HA 0.166 nan 4.420 nan 0.000 0.270 256 P C -2.048 175.262 177.300 0.017 0.000 1.242 256 P CA -1.181 61.925 63.100 0.009 0.000 0.768 256 P CB -0.479 31.218 31.700 -0.004 0.000 0.820 257 P HA -0.210 nan 4.420 nan 0.000 0.216 257 P C 1.429 178.750 177.300 0.034 0.000 1.150 257 P CA 1.295 64.413 63.100 0.029 0.000 0.837 257 P CB -0.091 31.624 31.700 0.025 0.000 0.786 258 E N -0.077 120.137 120.200 0.023 0.000 2.153 258 E HA -0.166 4.184 4.350 -0.001 0.000 0.194 258 E C 1.862 178.488 176.600 0.043 0.000 0.988 258 E CA 1.177 57.593 56.400 0.025 0.000 0.811 258 E CB -1.028 28.664 29.700 -0.014 0.000 0.746 258 E HN 0.243 nan 8.360 nan 0.000 0.466 259 I N 1.155 121.739 120.570 0.024 0.000 2.333 259 I HA -0.182 3.988 4.170 -0.001 0.000 0.246 259 I C 2.484 178.644 176.117 0.072 0.000 1.106 259 I CA 0.474 61.797 61.300 0.038 0.000 1.411 259 I CB -0.031 37.975 38.000 0.009 0.000 1.082 259 I HN -0.010 nan 8.210 nan 0.000 0.420 260 V N 1.274 121.223 119.914 0.058 0.000 2.332 260 V HA -0.285 3.835 4.120 -0.001 0.000 0.248 260 V C 2.272 178.406 176.094 0.068 0.000 1.055 260 V CA 1.927 64.265 62.300 0.062 0.000 1.038 260 V CB -0.389 31.468 31.823 0.057 0.000 0.651 260 V HN 0.323 nan 8.190 nan 0.000 0.450 261 I N -1.515 119.101 120.570 0.076 0.000 2.193 261 I HA -0.229 3.941 4.170 -0.001 0.000 0.240 261 I C 2.398 178.566 176.117 0.086 0.000 1.084 261 I CA 1.795 63.141 61.300 0.076 0.000 1.365 261 I CB -0.425 37.621 38.000 0.076 0.000 1.064 261 I HN 0.281 nan 8.210 nan 0.000 0.410 262 Y N 1.517 121.802 120.300 -0.025 0.000 2.207 262 Y HA -0.253 4.297 4.550 -0.001 0.000 0.287 262 Y C 2.376 178.220 175.900 -0.093 0.000 1.156 262 Y CA 1.472 59.543 58.100 -0.049 0.000 1.182 262 Y CB 0.063 38.498 38.460 -0.040 0.000 0.979 262 Y HN 0.189 nan 8.280 nan 0.000 0.521 263 Q N 0.659 120.504 119.800 0.074 0.000 2.403 263 Q HA -0.033 4.307 4.340 -0.001 0.000 0.203 263 Q C -0.228 175.686 176.000 -0.142 0.000 0.932 263 Q CA 0.668 56.435 55.803 -0.059 0.000 0.945 263 Q CB -0.086 28.663 28.738 0.018 0.000 1.045 263 Q HN 0.584 nan 8.270 nan 0.000 0.511 264 E N 0.771 120.925 120.200 -0.077 0.000 2.252 264 E HA -0.210 4.140 4.350 -0.001 0.000 0.218 264 E C -0.701 175.949 176.600 0.083 0.000 1.253 264 E CA 0.090 56.487 56.400 -0.006 0.000 0.705 264 E CB -1.888 27.775 29.700 -0.061 0.000 1.172 264 E HN 0.358 nan 8.360 nan 0.000 0.369 265 L N 0.286 121.554 121.223 0.075 0.000 2.417 265 L HA 0.316 4.656 4.340 -0.001 0.000 0.268 265 L C 0.972 177.910 176.870 0.114 0.000 1.158 265 L CA 0.034 54.936 54.840 0.103 0.000 0.819 265 L CB 0.602 42.717 42.059 0.093 0.000 1.112 265 L HN 0.128 nan 8.230 nan 0.000 0.458 266 R N 3.750 124.323 120.500 0.122 0.000 2.338 266 R HA 0.634 4.973 4.340 -0.001 0.000 0.317 266 R C -1.289 175.068 176.300 0.095 0.000 0.968 266 R CA -0.499 55.663 56.100 0.104 0.000 0.849 266 R CB 1.016 31.378 30.300 0.104 0.000 1.128 266 R HN 0.629 nan 8.270 nan 0.000 0.448 267 M N 3.535 123.184 119.600 0.082 0.000 2.204 267 M HA 0.331 4.811 4.480 -0.001 0.000 0.293 267 M C -1.121 175.221 176.300 0.069 0.000 0.994 267 M CA -0.533 54.812 55.300 0.074 0.000 0.925 267 M CB 2.401 35.044 32.600 0.072 0.000 1.577 267 M HN 0.527 nan 8.290 nan 0.000 0.439 268 E N 2.164 122.410 120.200 0.078 0.000 2.256 268 E HA 0.750 5.099 4.350 -0.001 0.000 0.268 268 E C -1.487 175.203 176.600 0.151 0.000 0.877 268 E CA -0.499 55.962 56.400 0.102 0.000 0.757 268 E CB 2.232 31.997 29.700 0.109 0.000 1.183 268 E HN 0.828 nan 8.360 nan 0.000 0.418 269 A N 3.451 126.351 122.820 0.134 0.000 2.303 269 A HA 0.728 5.048 4.320 -0.001 0.000 0.317 269 A C -0.956 176.772 177.584 0.240 0.000 1.149 269 A CA -0.454 51.658 52.037 0.126 0.000 0.822 269 A CB 0.183 19.195 19.000 0.020 0.000 1.131 269 A HN 0.530 nan 8.150 nan 0.000 0.493 270 F N -0.499 119.478 119.950 0.046 0.000 2.643 270 F HA 0.755 5.281 4.527 -0.001 0.000 0.314 270 F C -1.166 174.694 175.800 0.101 0.000 1.096 270 F CA -1.459 56.595 58.000 0.091 0.000 0.953 270 F CB 1.124 40.274 39.000 0.250 0.000 1.345 270 F HN 0.311 nan 8.300 nan 0.000 0.468 271 V N 2.576 122.581 119.914 0.151 0.000 2.540 271 V HA 0.261 4.380 4.120 -0.001 0.000 0.302 271 V C 0.712 176.973 176.094 0.278 0.000 1.035 271 V CA -0.567 61.786 62.300 0.087 0.000 0.873 271 V CB 1.397 33.268 31.823 0.081 0.000 0.992 271 V HN 1.004 nan 8.190 nan 0.000 0.428 272 V N 4.857 124.896 119.914 0.207 0.000 2.380 272 V HA -0.255 3.865 4.120 -0.001 0.000 0.251 272 V C 1.800 177.973 176.094 0.131 0.000 1.063 272 V CA 2.314 64.776 62.300 0.269 0.000 1.055 272 V CB -0.507 31.302 31.823 -0.024 0.000 0.657 272 V HN 0.969 nan 8.190 nan 0.000 0.455 273 Y N 0.281 120.694 120.300 0.188 0.000 2.574 273 Y HA -0.076 4.474 4.550 -0.000 0.000 0.294 273 Y C 2.507 178.409 175.900 0.004 0.000 1.142 273 Y CA 1.252 59.406 58.100 0.090 0.000 1.314 273 Y CB -0.704 37.768 38.460 0.020 0.000 0.991 273 Y HN 0.229 nan 8.280 nan 0.000 0.555 274 R N 0.148 120.655 120.500 0.012 0.000 2.113 274 R HA -0.185 4.155 4.340 -0.001 0.000 0.244 274 R C -0.028 176.017 176.300 -0.426 0.000 1.142 274 R CA 1.218 57.113 56.100 -0.342 0.000 0.953 274 R CB -0.210 29.585 30.300 -0.841 0.000 0.860 274 R HN 0.278 nan 8.270 nan 0.000 0.438 275 W N 2.130 123.320 121.300 -0.183 0.000 2.358 275 W HA 0.228 4.888 4.660 -0.000 0.000 0.307 275 W C 0.117 176.568 176.519 -0.113 0.000 1.203 275 W CA -0.446 56.707 57.345 -0.320 0.000 1.279 275 W CB 0.936 29.816 29.460 -0.967 0.000 1.264 275 W HN 0.259 nan 8.180 nan 0.000 0.474 276 Q N 0.721 120.574 119.800 0.087 0.000 2.873 276 Q HA 0.567 4.907 4.340 -0.001 0.000 0.297 276 Q C 0.754 176.808 176.000 0.090 0.000 1.064 276 Q CA -0.272 55.587 55.803 0.093 0.000 0.816 276 Q CB 1.390 30.159 28.738 0.051 0.000 1.481 276 Q HN 0.627 nan 8.270 nan 0.000 0.488 277 G N 1.389 110.233 108.800 0.074 0.000 2.634 277 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.309 277 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.309 277 G C 0.506 175.450 174.900 0.074 0.000 1.265 277 G CA 0.871 46.008 45.100 0.062 0.000 0.998 277 G HN 0.637 nan 8.290 nan 0.000 0.551 278 D N 0.641 121.082 120.400 0.067 0.000 2.104 278 D HA 0.069 4.709 4.640 -0.001 0.000 0.194 278 D C 2.862 179.221 176.300 0.097 0.000 0.994 278 D CA 2.528 56.569 54.000 0.068 0.000 0.830 278 D CB -0.923 39.912 40.800 0.058 0.000 0.959 278 D HN 0.832 nan 8.370 nan 0.000 0.452 279 A N 0.818 123.722 122.820 0.139 0.000 1.917 279 A HA -0.260 4.059 4.320 -0.001 0.000 0.219 279 A C 2.186 179.945 177.584 0.292 0.000 1.182 279 A CA 2.057 54.233 52.037 0.231 0.000 0.633 279 A CB -0.563 18.599 19.000 0.270 0.000 0.819 279 A HN 0.195 nan 8.150 nan 0.000 0.448 280 R N -1.143 119.497 120.500 0.234 0.000 2.062 280 R HA -0.155 4.185 4.340 -0.001 0.000 0.229 280 R C 2.397 178.748 176.300 0.085 0.000 1.128 280 R CA 1.691 57.928 56.100 0.229 0.000 0.960 280 R CB -0.340 30.076 30.300 0.194 0.000 0.855 280 R HN 0.506 nan 8.270 nan 0.000 0.432 281 Q N 1.117 120.954 119.800 0.062 0.000 2.061 281 Q HA -0.209 4.131 4.340 -0.001 0.000 0.204 281 Q C 1.942 177.918 176.000 -0.039 0.000 0.984 281 Q CA 2.226 58.039 55.803 0.016 0.000 0.846 281 Q CB -0.097 28.657 28.738 0.027 0.000 0.902 281 Q HN 0.244 nan 8.270 nan 0.000 0.421 282 K N -0.927 119.454 120.400 -0.031 0.000 2.063 282 K HA -0.190 4.130 4.320 -0.001 0.000 0.208 282 K C 1.853 178.313 176.600 -0.232 0.000 1.048 282 K CA 1.314 57.551 56.287 -0.083 0.000 0.928 282 K CB -0.290 32.202 32.500 -0.013 0.000 0.713 282 K HN 0.281 nan 8.250 nan 0.000 0.442 283 A N 1.179 123.791 122.820 -0.348 0.000 1.902 283 A HA -0.121 4.199 4.320 -0.001 0.000 0.217 283 A C 2.115 179.308 177.584 -0.651 0.000 1.181 283 A CA 1.228 52.702 52.037 -0.939 0.000 0.623 283 A CB -0.557 17.686 19.000 -1.262 0.000 0.818 283 A HN 0.311 nan 8.150 nan 0.000 0.443 284 L N -0.725 120.302 121.223 -0.326 0.000 2.017 284 L HA -0.216 4.124 4.340 -0.001 0.000 0.208 284 L C 2.603 179.360 176.870 -0.188 0.000 1.073 284 L CA 1.829 56.558 54.840 -0.185 0.000 0.745 284 L CB -0.417 41.612 42.059 -0.050 0.000 0.894 284 L HN 0.359 nan 8.230 nan 0.000 0.432 285 K N -0.295 119.994 120.400 -0.184 0.000 2.097 285 K HA -0.176 4.143 4.320 -0.001 0.000 0.206 285 K C 1.684 178.101 176.600 -0.305 0.000 1.049 285 K CA 1.459 57.634 56.287 -0.186 0.000 0.933 285 K CB -0.171 32.248 32.500 -0.135 0.000 0.717 285 K HN 0.236 nan 8.250 nan 0.000 0.442 286 D N 0.951 121.092 120.400 -0.432 0.000 2.144 286 D HA -0.112 4.528 4.640 -0.001 0.000 0.199 286 D C 1.863 177.662 176.300 -0.836 0.000 0.984 286 D CA 0.944 54.487 54.000 -0.763 0.000 0.834 286 D CB -0.093 40.212 40.800 -0.826 0.000 0.955 286 D HN 0.093 nan 8.370 nan 0.000 0.465 287 L N -0.059 120.909 121.223 -0.424 0.000 2.027 287 L HA -0.126 4.213 4.340 -0.001 0.000 0.206 287 L C 2.321 179.146 176.870 -0.076 0.000 1.074 287 L CA 0.438 55.222 54.840 -0.094 0.000 0.745 287 L CB -0.363 41.673 42.059 -0.038 0.000 0.898 287 L HN 0.080 nan 8.230 nan 0.000 0.433 288 L N 0.374 121.497 121.223 -0.165 0.000 1.989 288 L HA -0.266 4.073 4.340 -0.001 0.000 0.211 288 L C 2.577 179.356 176.870 -0.152 0.000 1.071 288 L CA 1.931 56.653 54.840 -0.196 0.000 0.749 288 L CB -0.711 41.208 42.059 -0.233 0.000 0.890 288 L HN 0.164 nan 8.230 nan 0.000 0.431 289 K N -1.177 119.110 120.400 -0.189 0.000 2.015 289 K HA -0.280 4.040 4.320 -0.001 0.000 0.220 289 K C 2.065 178.665 176.600 0.000 0.000 1.055 289 K CA 2.478 58.675 56.287 -0.149 0.000 0.951 289 K CB -0.570 31.770 32.500 -0.266 0.000 0.725 289 K HN 0.438 nan 8.250 nan 0.000 0.449 290 W N 0.622 121.905 121.300 -0.029 0.000 2.325 290 W HA -0.160 4.499 4.660 -0.001 0.000 0.299 290 W C 2.183 178.694 176.519 -0.012 0.000 1.215 290 W CA 0.612 57.948 57.345 -0.015 0.000 1.244 290 W CB -1.073 28.386 29.460 -0.001 0.000 1.140 290 W HN 0.014 nan 8.180 nan 0.000 0.523 291 V N 0.495 120.527 119.914 0.196 0.000 2.307 291 V HA -0.278 3.842 4.120 -0.001 0.000 0.245 291 V C 2.378 178.521 176.094 0.081 0.000 1.045 291 V CA 1.453 63.829 62.300 0.127 0.000 1.024 291 V CB -1.005 30.851 31.823 0.055 0.000 0.651 291 V HN 0.058 nan 8.190 nan 0.000 0.449 292 L N -0.232 121.002 121.223 0.018 0.000 2.127 292 L HA -0.198 4.141 4.340 -0.001 0.000 0.211 292 L C 2.276 179.166 176.870 0.034 0.000 1.089 292 L CA 1.583 56.423 54.840 0.001 0.000 0.757 292 L CB -0.551 41.481 42.059 -0.045 0.000 0.899 292 L HN 0.433 nan 8.230 nan 0.000 0.434 293 E N -0.451 119.791 120.200 0.069 0.000 2.489 293 E HA 0.038 4.388 4.350 -0.001 0.000 0.193 293 E C 1.447 178.083 176.600 0.059 0.000 1.057 293 E CA 0.452 56.895 56.400 0.072 0.000 0.866 293 E CB 0.235 30.005 29.700 0.116 0.000 0.916 293 E HN 0.539 nan 8.360 nan 0.000 0.500 294 G N 2.037 110.874 108.800 0.061 0.000 2.189 294 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.267 294 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.267 294 G C 0.936 175.848 174.900 0.019 0.000 0.975 294 G CA 0.811 45.931 45.100 0.033 0.000 0.644 294 G HN 0.264 nan 8.290 nan 0.000 0.537 295 K N -0.669 119.752 120.400 0.035 0.000 2.288 295 K HA 0.249 4.568 4.320 -0.001 0.000 0.201 295 K C 0.860 177.431 176.600 -0.049 0.000 1.048 295 K CA 0.723 56.988 56.287 -0.038 0.000 0.956 295 K CB 0.303 32.743 32.500 -0.100 0.000 0.746 295 K HN 0.500 nan 8.250 nan 0.000 0.461 296 I N 2.108 122.702 120.570 0.041 0.000 2.439 296 I HA 0.095 4.265 4.170 -0.001 0.000 0.283 296 I C -0.444 175.732 176.117 0.099 0.000 1.023 296 I CA -0.790 60.550 61.300 0.067 0.000 1.100 296 I CB 1.680 39.760 38.000 0.134 0.000 1.238 296 I HN -0.033 nan 8.210 nan 0.000 0.445 297 Q N 5.349 125.183 119.800 0.056 0.000 2.260 297 Q HA 0.337 4.677 4.340 -0.001 0.000 0.242 297 Q C -1.001 175.079 176.000 0.133 0.000 0.932 297 Q CA -0.334 55.488 55.803 0.032 0.000 0.891 297 Q CB 1.913 30.620 28.738 -0.053 0.000 1.222 297 Q HN 0.562 nan 8.270 nan 0.000 0.453 298 Y N -1.790 118.547 120.300 0.062 0.000 2.468 298 Y HA 0.768 5.317 4.550 -0.000 0.000 0.342 298 Y C -0.652 175.291 175.900 0.071 0.000 1.021 298 Y CA -1.071 57.066 58.100 0.062 0.000 1.079 298 Y CB 1.688 40.166 38.460 0.029 0.000 1.226 298 Y HN 0.425 nan 8.280 nan 0.000 0.460 299 K N 2.055 122.570 120.400 0.191 0.000 2.469 299 K HA 0.455 4.774 4.320 -0.001 0.000 0.254 299 K C -1.510 175.159 176.600 0.115 0.000 0.939 299 K CA -0.694 55.646 56.287 0.088 0.000 0.812 299 K CB 2.361 34.799 32.500 -0.103 0.000 1.301 299 K HN 0.943 nan 8.250 nan 0.000 0.433 300 E N 1.265 121.533 120.200 0.114 0.000 2.299 300 E HA 0.214 4.564 4.350 -0.001 0.000 0.265 300 E C -1.721 174.948 176.600 0.116 0.000 0.911 300 E CA -0.933 55.531 56.400 0.106 0.000 0.789 300 E CB 2.149 31.902 29.700 0.088 0.000 1.246 300 E HN 0.390 nan 8.360 nan 0.000 0.427 301 Y N 2.785 123.074 120.300 -0.018 0.000 2.555 301 Y HA 0.300 4.850 4.550 -0.001 0.000 0.326 301 Y C -1.266 174.628 175.900 -0.010 0.000 0.984 301 Y CA -0.782 57.300 58.100 -0.030 0.000 1.298 301 Y CB 0.375 38.806 38.460 -0.049 0.000 1.094 301 Y HN 0.350 nan 8.280 nan 0.000 0.500 302 I N 7.521 127.955 120.570 -0.226 0.000 2.331 302 I HA 0.313 4.482 4.170 -0.001 0.000 0.292 302 I C -0.314 175.659 176.117 -0.239 0.000 0.998 302 I CA -0.679 60.542 61.300 -0.132 0.000 1.267 302 I CB 1.329 39.310 38.000 -0.031 0.000 1.386 302 I HN 0.555 nan 8.210 nan 0.000 0.476 303 I N 5.702 126.181 120.570 -0.151 0.000 2.404 303 I HA 0.227 4.397 4.170 -0.001 0.000 0.293 303 I C 0.317 176.393 176.117 -0.068 0.000 0.992 303 I CA -0.403 60.810 61.300 -0.145 0.000 1.149 303 I CB 1.507 39.429 38.000 -0.131 0.000 1.315 303 I HN 0.425 nan 8.210 nan 0.000 0.446 304 E N 4.909 125.075 120.200 -0.057 0.000 2.174 304 E HA 0.581 4.931 4.350 -0.001 0.000 0.282 304 E C -0.185 176.415 176.600 -0.001 0.000 0.992 304 E CA -0.430 55.957 56.400 -0.022 0.000 0.803 304 E CB 1.643 31.331 29.700 -0.022 0.000 1.090 304 E HN 0.856 nan 8.360 nan 0.000 0.396 305 G N 2.733 111.550 108.800 0.028 0.000 3.434 305 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.686 305 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.686 305 G C -0.150 174.833 174.900 0.139 0.000 1.099 305 G CA -0.542 44.608 45.100 0.083 0.000 0.931 305 G HN 0.590 nan 8.290 nan 0.000 0.520 306 F N 1.919 121.903 119.950 0.057 0.000 2.192 306 F HA -0.156 4.371 4.527 -0.001 0.000 0.301 306 F C 2.609 178.617 175.800 0.346 0.000 1.079 306 F CA 2.448 60.531 58.000 0.139 0.000 1.303 306 F CB 0.307 39.373 39.000 0.109 0.000 1.024 306 F HN 0.674 nan 8.300 nan 0.000 0.494 307 E N -0.454 119.972 120.200 0.377 0.000 2.338 307 E HA -0.201 4.149 4.350 -0.001 0.000 0.197 307 E C 0.569 177.350 176.600 0.302 0.000 1.007 307 E CA 1.017 57.676 56.400 0.431 0.000 0.849 307 E CB -0.821 29.051 29.700 0.287 0.000 0.774 307 E HN 0.494 nan 8.360 nan 0.000 0.506 308 N N 0.356 119.101 118.700 0.075 0.000 2.251 308 N HA 0.121 4.860 4.740 -0.001 0.000 0.217 308 N C 1.291 176.642 175.510 -0.265 0.000 1.124 308 N CA -0.015 52.988 53.050 -0.079 0.000 0.843 308 N CB 0.226 38.681 38.487 -0.053 0.000 1.024 308 N HN 0.223 nan 8.380 nan 0.000 0.501 309 M N 1.298 120.646 119.600 -0.420 0.000 2.117 309 M HA -0.031 4.449 4.480 -0.001 0.000 0.262 309 M C -1.017 174.830 176.300 -0.754 0.000 1.065 309 M CA 1.859 56.756 55.300 -0.672 0.000 1.114 309 M CB -0.625 31.429 32.600 -0.909 0.000 1.361 309 M HN -0.097 nan 8.290 nan 0.000 0.408 310 P HA -0.110 nan 4.420 nan 0.000 0.215 310 P C 1.017 178.020 177.300 -0.495 0.000 1.153 310 P CA 2.130 64.656 63.100 -0.957 0.000 0.853 310 P CB -0.259 30.525 31.700 -1.527 0.000 0.788 311 A N -0.097 122.491 122.820 -0.386 0.000 1.933 311 A HA -0.122 4.198 4.320 -0.001 0.000 0.218 311 A C 2.304 179.804 177.584 -0.140 0.000 1.175 311 A CA 2.082 53.994 52.037 -0.208 0.000 0.628 311 A CB -1.575 17.337 19.000 -0.147 0.000 0.814 311 A HN 0.202 nan 8.150 nan 0.000 0.444 312 A N -1.268 121.458 122.820 -0.157 0.000 1.930 312 A HA 0.040 4.360 4.320 -0.001 0.000 0.217 312 A C 1.995 179.575 177.584 -0.006 0.000 1.175 312 A CA 1.524 53.518 52.037 -0.073 0.000 0.627 312 A CB -0.621 18.302 19.000 -0.129 0.000 0.815 312 A HN 0.647 nan 8.150 nan 0.000 0.443 313 F N 0.360 120.177 119.950 -0.223 0.000 2.084 313 F HA -0.097 4.430 4.527 -0.001 0.000 0.296 313 F C 2.250 178.010 175.800 -0.067 0.000 1.111 313 F CA 1.828 59.754 58.000 -0.124 0.000 1.224 313 F CB -0.501 38.470 39.000 -0.047 0.000 0.991 313 F HN 0.141 nan 8.300 nan 0.000 0.471 314 M N -0.072 119.410 119.600 -0.196 0.000 2.149 314 M HA -0.136 4.343 4.480 -0.001 0.000 0.261 314 M C 2.392 178.562 176.300 -0.216 0.000 1.064 314 M CA 1.776 56.912 55.300 -0.272 0.000 1.102 314 M CB -1.178 31.325 32.600 -0.161 0.000 1.369 314 M HN 0.349 nan 8.290 nan 0.000 0.408 315 G N -0.169 108.547 108.800 -0.139 0.000 2.394 315 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.215 315 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.215 315 G C 1.512 176.331 174.900 -0.135 0.000 1.165 315 G CA 0.316 45.348 45.100 -0.113 0.000 0.784 315 G HN 0.308 nan 8.290 nan 0.000 0.535 316 M N 0.521 120.056 119.600 -0.107 0.000 2.080 316 M HA 0.000 4.480 4.480 -0.001 0.000 0.260 316 M C 2.491 178.723 176.300 -0.112 0.000 1.068 316 M CA 1.415 56.650 55.300 -0.108 0.000 1.109 316 M CB -0.601 31.982 32.600 -0.028 0.000 1.342 316 M HN 0.235 nan 8.290 nan 0.000 0.405 317 L N 0.002 121.133 121.223 -0.153 0.000 2.131 317 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 317 L C 2.088 178.949 176.870 -0.015 0.000 1.092 317 L CA 1.249 56.039 54.840 -0.083 0.000 0.759 317 L CB -0.577 41.399 42.059 -0.138 0.000 0.903 317 L HN 0.292 nan 8.230 nan 0.000 0.435 318 K N -0.073 120.244 120.400 -0.138 0.000 2.444 318 K HA 0.144 4.464 4.320 -0.001 0.000 0.193 318 K C 1.105 177.620 176.600 -0.142 0.000 1.024 318 K CA 0.564 56.730 56.287 -0.201 0.000 1.077 318 K CB 0.349 32.648 32.500 -0.335 0.000 0.833 318 K HN 0.398 nan 8.250 nan 0.000 0.517 319 G N 1.895 110.618 108.800 -0.128 0.000 2.141 319 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.242 319 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.242 319 G C 0.307 175.085 174.900 -0.204 0.000 0.982 319 G CA 0.327 45.345 45.100 -0.135 0.000 0.662 319 G HN 0.264 nan 8.290 nan 0.000 0.527 320 D N 0.923 121.177 120.400 -0.243 0.000 2.178 320 D HA -0.051 4.588 4.640 -0.001 0.000 0.201 320 D C 1.538 177.417 176.300 -0.702 0.000 0.980 320 D CA 1.280 55.086 54.000 -0.324 0.000 0.842 320 D CB -0.110 40.571 40.800 -0.198 0.000 0.948 320 D HN 0.795 nan 8.370 nan 0.000 0.472 321 N N 1.121 119.332 118.700 -0.815 0.000 2.529 321 N HA 0.127 4.867 4.740 -0.001 0.000 0.278 321 N C -0.601 174.561 175.510 -0.581 0.000 1.146 321 N CA -0.425 51.914 53.050 -1.186 0.000 0.980 321 N CB 2.065 40.164 38.487 -0.646 0.000 1.124 321 N HN 0.031 nan 8.380 nan 0.000 0.458 322 L N 1.239 122.189 121.223 -0.455 0.000 2.305 322 L HA 0.582 4.922 4.340 -0.001 0.000 0.284 322 L C 0.588 177.353 176.870 -0.176 0.000 1.013 322 L CA 0.584 55.262 54.840 -0.270 0.000 0.819 322 L CB 0.675 42.560 42.059 -0.289 0.000 1.227 322 L HN 1.056 nan 8.230 nan 0.000 0.417 323 G N 3.410 112.128 108.800 -0.137 0.000 2.750 323 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.228 323 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.228 323 G C -0.727 174.185 174.900 0.019 0.000 1.367 323 G CA -0.114 44.965 45.100 -0.036 0.000 0.871 323 G HN 0.951 nan 8.290 nan 0.000 0.560 324 K N 0.479 120.917 120.400 0.063 0.000 2.416 324 K HA 0.511 4.831 4.320 -0.001 0.000 0.283 324 K C 0.687 177.353 176.600 0.110 0.000 1.037 324 K CA 0.677 57.011 56.287 0.079 0.000 0.995 324 K CB 0.057 32.603 32.500 0.077 0.000 0.938 324 K HN 0.632 nan 8.250 nan 0.000 0.475 325 T N 6.043 120.665 114.554 0.115 0.000 2.769 325 T HA 0.266 4.615 4.350 -0.001 0.000 0.293 325 T C -0.010 174.746 174.700 0.093 0.000 0.931 325 T CA -0.219 61.975 62.100 0.156 0.000 1.139 325 T CB -0.046 68.901 68.868 0.133 0.000 0.881 325 T HN 0.332 nan 8.240 nan 0.000 0.532 326 I N 3.384 124.002 120.570 0.080 0.000 2.545 326 I HA 0.368 4.537 4.170 -0.001 0.000 0.292 326 I C -0.234 175.910 176.117 0.046 0.000 1.040 326 I CA -1.001 60.338 61.300 0.064 0.000 1.068 326 I CB 2.181 40.228 38.000 0.079 0.000 1.251 326 I HN 0.286 nan 8.210 nan 0.000 0.424 327 V N 5.710 125.641 119.914 0.030 0.000 2.370 327 V HA 0.277 4.397 4.120 -0.001 0.000 0.279 327 V C 0.310 176.454 176.094 0.084 0.000 1.029 327 V CA -0.750 61.552 62.300 0.003 0.000 0.870 327 V CB 1.729 33.493 31.823 -0.097 0.000 0.984 327 V HN 0.617 nan 8.190 nan 0.000 0.451 328 K N 4.331 124.769 120.400 0.064 0.000 2.248 328 K HA 0.675 4.995 4.320 -0.001 0.000 0.281 328 K C 0.230 176.787 176.600 -0.071 0.000 1.054 328 K CA -0.311 55.964 56.287 -0.021 0.000 0.903 328 K CB 1.122 33.637 32.500 0.024 0.000 1.077 328 K HN 0.819 nan 8.250 nan 0.000 0.474 329 A N 0.000 122.728 122.820 -0.153 0.000 2.254 329 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 329 A CA 0.000 51.989 52.037 -0.080 0.000 0.836 329 A CB 0.000 18.927 19.000 -0.121 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486