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 1ngp_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL ScKASGYTFT SYWMHWVKQR PGRGLEWIGR DATA SEQUENCE IDPNSGGTKY NEKFKSKATL TVDKPSSTAY MQLSSLTSED SAVYYcARYD DATA SEQUENCE YYGSSYFDYW GQGTTLTVSS AKTTPPSVYP LAPGSXXXXX SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLSSGV HTFPAVLQSD LYTLSSSVTV PSSPWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.936 176.000 -0.106 0.000 1.003 1 Q CA 0.000 55.769 55.803 -0.056 0.000 1.022 1 Q CB 0.000 28.721 28.738 -0.029 0.000 1.108 2 V N 3.350 123.110 119.914 -0.258 0.000 2.530 2 V HA 0.671 4.790 4.120 -0.002 0.000 0.282 2 V C -0.965 174.932 176.094 -0.328 0.000 1.048 2 V CA 0.630 62.706 62.300 -0.372 0.000 0.997 2 V CB 1.453 32.871 31.823 -0.676 0.000 0.987 2 V HN 0.868 nan 8.190 nan 0.000 0.477 3 Q N 5.009 124.734 119.800 -0.125 0.000 2.340 3 Q HA 0.513 4.852 4.340 -0.002 0.000 0.276 3 Q C -2.107 173.924 176.000 0.053 0.000 1.048 3 Q CA -0.877 54.912 55.803 -0.024 0.000 0.832 3 Q CB 2.376 31.110 28.738 -0.006 0.000 1.373 3 Q HN 0.649 nan 8.270 nan 0.000 0.409 4 L N 2.645 123.911 121.223 0.072 0.000 2.372 4 L HA 0.438 4.777 4.340 -0.002 0.000 0.274 4 L C -0.818 176.089 176.870 0.061 0.000 0.988 4 L CA -0.085 54.805 54.840 0.083 0.000 0.833 4 L CB 1.728 43.846 42.059 0.098 0.000 1.236 4 L HN 0.645 nan 8.230 nan 0.000 0.410 5 Q N 2.881 122.703 119.800 0.037 0.000 2.307 5 Q HA 0.590 4.929 4.340 -0.002 0.000 0.262 5 Q C -0.998 175.025 176.000 0.039 0.000 0.961 5 Q CA -0.411 55.413 55.803 0.036 0.000 0.882 5 Q CB 2.235 30.983 28.738 0.017 0.000 1.264 5 Q HN 0.517 nan 8.270 nan 0.000 0.446 6 Q N 2.821 122.657 119.800 0.060 0.000 2.375 6 Q HA 0.493 4.832 4.340 -0.002 0.000 0.271 6 Q C -2.461 173.584 176.000 0.074 0.000 1.074 6 Q CA -2.327 53.524 55.803 0.080 0.000 0.808 6 Q CB 1.915 30.713 28.738 0.101 0.000 1.327 6 Q HN 0.378 nan 8.270 nan 0.000 0.441 7 P HA -0.039 nan 4.420 nan 0.000 0.269 7 P C 0.312 177.653 177.300 0.068 0.000 1.217 7 P CA 0.162 63.303 63.100 0.067 0.000 0.783 7 P CB 0.575 32.318 31.700 0.071 0.000 0.898 8 G N 0.339 109.173 108.800 0.057 0.000 2.426 8 G HA2 0.321 4.280 3.960 -0.002 0.000 0.214 8 G HA3 0.321 4.280 3.960 -0.002 0.000 0.214 8 G C 0.134 175.068 174.900 0.057 0.000 1.156 8 G CA 0.781 45.913 45.100 0.053 0.000 0.802 8 G HN 0.782 nan 8.290 nan 0.000 0.534 9 A N -0.689 122.166 122.820 0.059 0.000 2.574 9 A HA 0.721 5.040 4.320 -0.002 0.000 0.297 9 A C -1.497 176.130 177.584 0.072 0.000 1.062 9 A CA -0.597 51.481 52.037 0.068 0.000 0.686 9 A CB 1.895 20.928 19.000 0.055 0.000 1.285 9 A HN 0.003 nan 8.150 nan 0.000 0.403 10 E N 0.357 120.608 120.200 0.086 0.000 2.343 10 E HA 0.600 4.949 4.350 -0.002 0.000 0.270 10 E C -1.754 174.905 176.600 0.099 0.000 0.895 10 E CA -0.526 55.923 56.400 0.081 0.000 0.767 10 E CB 2.537 32.279 29.700 0.070 0.000 1.248 10 E HN 0.584 nan 8.360 nan 0.000 0.440 11 L N 2.255 123.536 121.223 0.097 0.000 2.404 11 L HA 0.493 4.832 4.340 -0.002 0.000 0.272 11 L C -0.910 176.022 176.870 0.105 0.000 0.980 11 L CA -0.796 54.123 54.840 0.131 0.000 0.836 11 L CB 1.437 43.588 42.059 0.152 0.000 1.238 11 L HN 0.388 nan 8.230 nan 0.000 0.408 12 V N 0.714 120.685 119.914 0.095 0.000 3.102 12 V HA 0.645 4.764 4.120 -0.002 0.000 0.312 12 V C -0.765 175.360 176.094 0.052 0.000 1.135 12 V CA -1.091 61.244 62.300 0.059 0.000 1.022 12 V CB 2.027 33.871 31.823 0.036 0.000 1.056 12 V HN 0.504 nan 8.190 nan 0.000 0.436 13 K N 1.485 121.903 120.400 0.029 0.000 2.118 13 K HA 0.530 4.849 4.320 -0.002 0.000 0.264 13 K C -2.679 173.921 176.600 0.001 0.000 1.000 13 K CA -1.893 54.399 56.287 0.009 0.000 0.929 13 K CB 1.261 33.762 32.500 0.003 0.000 1.021 13 K HN 0.536 nan 8.250 nan 0.000 0.463 14 P HA 0.044 nan 4.420 nan 0.000 0.268 14 P C 0.591 177.884 177.300 -0.012 0.000 1.205 14 P CA 0.532 63.626 63.100 -0.011 0.000 0.771 14 P CB 0.499 32.186 31.700 -0.022 0.000 0.858 15 G N 0.645 109.438 108.800 -0.012 0.000 2.213 15 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.236 15 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.236 15 G C 0.438 175.329 174.900 -0.016 0.000 0.991 15 G CA 0.129 45.220 45.100 -0.015 0.000 0.629 15 G HN 0.841 nan 8.290 nan 0.000 0.517 16 A N -0.253 122.559 122.820 -0.014 0.000 2.517 16 A HA 0.981 5.300 4.320 -0.002 0.000 0.280 16 A C 0.729 178.299 177.584 -0.025 0.000 1.353 16 A CA 0.877 52.904 52.037 -0.017 0.000 0.907 16 A CB 0.917 19.911 19.000 -0.010 0.000 1.495 16 A HN 2.016 nan 8.150 nan 0.000 0.506 17 S N -2.215 113.466 115.700 -0.031 0.000 2.661 17 S HA 0.779 5.248 4.470 -0.002 0.000 0.285 17 S C -0.955 173.617 174.600 -0.047 0.000 1.138 17 S CA -0.219 57.953 58.200 -0.047 0.000 0.855 17 S CB 1.167 64.334 63.200 -0.056 0.000 1.136 17 S HN 1.528 nan 8.310 nan 0.000 0.484 18 V N -0.513 119.360 119.914 -0.068 0.000 3.007 18 V HA 0.666 4.785 4.120 -0.002 0.000 0.311 18 V C -0.822 175.219 176.094 -0.089 0.000 1.120 18 V CA -0.945 61.317 62.300 -0.063 0.000 0.980 18 V CB 1.737 33.519 31.823 -0.068 0.000 1.033 18 V HN 1.011 nan 8.190 nan 0.000 0.429 19 K N 2.532 122.898 120.400 -0.057 0.000 2.367 19 K HA 0.677 4.996 4.320 -0.002 0.000 0.263 19 K C -1.217 175.386 176.600 0.005 0.000 1.000 19 K CA -0.470 55.789 56.287 -0.045 0.000 0.891 19 K CB 1.152 33.638 32.500 -0.024 0.000 1.117 19 K HN 0.645 nan 8.250 nan 0.000 0.443 20 L N 2.449 123.635 121.223 -0.062 0.000 2.379 20 L HA 0.418 4.757 4.340 -0.002 0.000 0.269 20 L C 0.211 177.153 176.870 0.120 0.000 1.084 20 L CA -0.543 54.301 54.840 0.008 0.000 0.802 20 L CB 1.696 43.705 42.059 -0.084 0.000 1.175 20 L HN 0.679 nan 8.230 nan 0.000 0.448 21 S N 0.305 116.121 115.700 0.193 0.000 2.566 21 S HA 0.595 5.064 4.470 -0.002 0.000 0.298 21 S C -0.864 173.852 174.600 0.194 0.000 1.083 21 S CA -0.817 57.443 58.200 0.100 0.000 0.978 21 S CB 1.963 65.139 63.200 -0.041 0.000 1.073 21 S HN 0.694 nan 8.310 nan 0.000 0.491 22 c N 2.633 121.277 118.600 0.074 0.000 2.781 22 c HA 0.660 5.229 4.570 -0.002 0.000 0.348 22 c C -0.717 173.345 174.090 -0.047 0.000 1.051 22 c CA -0.529 55.832 56.329 0.052 0.000 1.347 22 c CB -0.358 42.174 42.510 0.037 0.000 1.846 22 c HN 1.107 nan 8.230 nan 0.000 0.473 23 K N 4.499 124.857 120.400 -0.071 0.000 2.253 23 K HA 0.756 5.075 4.320 -0.002 0.000 0.277 23 K C 0.003 176.553 176.600 -0.084 0.000 1.053 23 K CA 0.015 56.224 56.287 -0.131 0.000 0.892 23 K CB 1.127 33.559 32.500 -0.114 0.000 1.102 23 K HN 0.807 nan 8.250 nan 0.000 0.469 24 A N 3.183 125.921 122.820 -0.138 0.000 2.304 24 A HA 0.651 4.970 4.320 -0.002 0.000 0.301 24 A C -0.789 176.708 177.584 -0.146 0.000 1.132 24 A CA -0.410 51.607 52.037 -0.033 0.000 0.819 24 A CB 0.667 19.729 19.000 0.103 0.000 1.094 24 A HN 0.889 nan 8.150 nan 0.000 0.492 25 S N -0.440 115.229 115.700 -0.052 0.000 2.550 25 S HA 0.708 5.177 4.470 -0.002 0.000 0.270 25 S C 0.251 174.855 174.600 0.007 0.000 1.145 25 S CA 0.069 58.221 58.200 -0.080 0.000 0.852 25 S CB 1.198 64.362 63.200 -0.060 0.000 1.119 25 S HN 2.606 nan 8.310 nan 0.000 0.465 26 G N 0.182 108.978 108.800 -0.007 0.000 2.176 26 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.232 26 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.232 26 G C -0.328 174.670 174.900 0.164 0.000 0.986 26 G CA 0.776 45.910 45.100 0.057 0.000 0.643 26 G HN 2.172 nan 8.290 nan 0.000 0.522 27 Y N -2.238 118.052 120.300 -0.017 0.000 2.750 27 Y HA 0.661 5.210 4.550 -0.002 0.000 0.335 27 Y C -0.113 175.870 175.900 0.138 0.000 1.252 27 Y CA -0.924 57.197 58.100 0.036 0.000 1.064 27 Y CB 0.183 38.592 38.460 -0.086 0.000 1.321 27 Y HN 0.261 nan 8.280 nan 0.000 0.451 28 T N 3.090 117.791 114.554 0.246 0.000 2.775 28 T HA 0.081 4.430 4.350 -0.002 0.000 0.287 28 T C 0.645 175.475 174.700 0.216 0.000 0.909 28 T CA -0.189 62.020 62.100 0.181 0.000 1.081 28 T CB -0.193 68.810 68.868 0.225 0.000 0.891 28 T HN 0.618 nan 8.240 nan 0.000 0.544 29 F N 3.949 123.763 119.950 -0.226 0.000 2.106 29 F HA -0.276 4.250 4.527 -0.002 0.000 0.299 29 F C 2.459 178.373 175.800 0.190 0.000 1.082 29 F CA 2.405 60.299 58.000 -0.177 0.000 1.244 29 F CB -0.803 38.116 39.000 -0.134 0.000 0.997 29 F HN 0.628 nan 8.300 nan 0.000 0.486 30 T N -3.882 110.749 114.554 0.129 0.000 3.088 30 T HA 0.028 4.377 4.350 -0.002 0.000 0.259 30 T C 1.711 176.525 174.700 0.190 0.000 1.122 30 T CA 0.824 62.971 62.100 0.077 0.000 1.095 30 T CB -0.439 68.487 68.868 0.097 0.000 0.930 30 T HN 0.189 nan 8.240 nan 0.000 0.508 31 S N 0.319 116.177 115.700 0.264 0.000 2.593 31 S HA 0.297 4.766 4.470 -0.002 0.000 0.217 31 S C -0.650 173.959 174.600 0.015 0.000 0.966 31 S CA -0.394 57.875 58.200 0.114 0.000 0.914 31 S CB -0.314 62.860 63.200 -0.044 0.000 0.776 31 S HN 0.615 nan 8.310 nan 0.000 0.523 32 Y N -0.896 119.603 120.300 0.332 0.000 2.524 32 Y HA 0.476 5.025 4.550 -0.002 0.000 0.347 32 Y C -0.504 175.632 175.900 0.393 0.000 1.005 32 Y CA -1.681 56.587 58.100 0.280 0.000 1.025 32 Y CB 0.697 39.295 38.460 0.230 0.000 1.275 32 Y HN 0.076 nan 8.280 nan 0.000 0.460 33 W N 2.477 123.925 121.300 0.246 0.000 2.183 33 W HA 0.555 5.214 4.660 -0.002 0.000 0.348 33 W C -0.247 176.378 176.519 0.176 0.000 1.257 33 W CA -1.367 56.059 57.345 0.134 0.000 1.324 33 W CB 0.784 30.322 29.460 0.131 0.000 1.144 33 W HN 0.352 nan 8.180 nan 0.000 0.622 34 M N 1.491 121.247 119.600 0.259 0.000 2.321 34 M HA 0.343 4.822 4.480 -0.002 0.000 0.315 34 M C -1.539 174.811 176.300 0.083 0.000 1.052 34 M CA -0.128 55.285 55.300 0.188 0.000 0.936 34 M CB 1.261 33.947 32.600 0.144 0.000 1.639 34 M HN 0.393 nan 8.290 nan 0.000 0.433 35 H N 2.011 121.109 119.070 0.048 0.000 2.670 35 H HA 0.673 5.228 4.556 -0.002 0.000 0.361 35 H C -1.836 173.362 175.328 -0.216 0.000 1.169 35 H CA 0.007 56.113 56.048 0.096 0.000 1.198 35 H CB 1.356 31.365 29.762 0.412 0.000 1.700 35 H HN 0.720 nan 8.280 nan 0.000 0.542 36 W N 1.267 122.607 121.300 0.067 0.000 2.736 36 W HA 0.637 5.296 4.660 -0.002 0.000 0.335 36 W C -1.118 175.408 176.519 0.012 0.000 1.059 36 W CA -0.495 56.855 57.345 0.009 0.000 1.226 36 W CB 1.638 31.052 29.460 -0.077 0.000 1.416 36 W HN 0.241 nan 8.180 nan 0.000 0.505 37 V N 2.583 122.680 119.914 0.306 0.000 2.925 37 V HA 0.474 4.593 4.120 -0.002 0.000 0.311 37 V C -0.699 175.577 176.094 0.303 0.000 1.104 37 V CA -1.594 60.872 62.300 0.276 0.000 0.954 37 V CB 2.114 34.120 31.823 0.305 0.000 1.022 37 V HN 0.401 nan 8.190 nan 0.000 0.427 38 K N 2.523 123.024 120.400 0.169 0.000 2.221 38 K HA 0.638 4.957 4.320 -0.002 0.000 0.258 38 K C -1.074 175.567 176.600 0.069 0.000 0.944 38 K CA -0.563 55.724 56.287 0.001 0.000 0.823 38 K CB 1.950 34.433 32.500 -0.029 0.000 1.113 38 K HN 0.803 nan 8.250 nan 0.000 0.431 39 Q N 4.086 123.886 119.800 0.000 0.000 2.310 39 Q HA 0.288 4.627 4.340 -0.002 0.000 0.270 39 Q C -1.179 174.815 176.000 -0.011 0.000 1.025 39 Q CA -0.903 54.953 55.803 0.087 0.000 0.772 39 Q CB 1.277 30.180 28.738 0.275 0.000 1.253 39 Q HN 0.456 nan 8.270 nan 0.000 0.450 40 R N 4.322 124.835 120.500 0.021 0.000 2.265 40 R HA 0.368 4.707 4.340 -0.002 0.000 0.319 40 R C -2.483 173.837 176.300 0.033 0.000 1.006 40 R CA -2.083 54.025 56.100 0.014 0.000 0.880 40 R CB 0.937 31.257 30.300 0.034 0.000 1.077 40 R HN 0.538 nan 8.270 nan 0.000 0.454 41 P HA -0.056 nan 4.420 nan 0.000 0.256 41 P C 0.681 178.004 177.300 0.040 0.000 1.173 41 P CA 0.886 64.013 63.100 0.045 0.000 0.768 41 P CB 0.243 31.974 31.700 0.052 0.000 0.758 42 G N 3.105 111.926 108.800 0.036 0.000 2.153 42 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.252 42 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.252 42 G C 0.980 175.896 174.900 0.027 0.000 0.994 42 G CA -0.131 44.986 45.100 0.028 0.000 0.698 42 G HN 0.586 nan 8.290 nan 0.000 0.521 43 R N -0.020 120.500 120.500 0.033 0.000 2.541 43 R HA 0.458 4.797 4.340 -0.002 0.000 0.332 43 R C 1.040 177.365 176.300 0.042 0.000 0.951 43 R CA 1.536 57.658 56.100 0.037 0.000 1.136 43 R CB 0.211 30.536 30.300 0.042 0.000 1.449 43 R HN 1.809 nan 8.270 nan 0.000 0.531 44 G N 0.874 109.698 108.800 0.040 0.000 2.541 44 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.686 44 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.686 44 G C -1.162 173.778 174.900 0.067 0.000 1.286 44 G CA -0.783 44.342 45.100 0.042 0.000 0.894 44 G HN 0.047 nan 8.290 nan 0.000 0.575 45 L N 0.210 121.475 121.223 0.070 0.000 2.325 45 L HA 0.719 5.058 4.340 -0.002 0.000 0.279 45 L C 0.500 177.458 176.870 0.148 0.000 1.054 45 L CA -0.560 54.346 54.840 0.109 0.000 0.804 45 L CB 1.694 43.799 42.059 0.077 0.000 1.200 45 L HN 0.680 nan 8.230 nan 0.000 0.436 46 E N 1.356 121.671 120.200 0.192 0.000 2.246 46 E HA 0.149 4.498 4.350 -0.002 0.000 0.266 46 E C -1.646 175.122 176.600 0.281 0.000 0.880 46 E CA -0.723 55.833 56.400 0.258 0.000 0.762 46 E CB 2.029 31.918 29.700 0.315 0.000 1.180 46 E HN 0.382 nan 8.360 nan 0.000 0.416 47 W N 5.555 126.930 121.300 0.124 0.000 2.216 47 W HA 0.188 4.847 4.660 -0.002 0.000 0.326 47 W C 0.007 176.578 176.519 0.085 0.000 1.319 47 W CA 0.049 57.462 57.345 0.114 0.000 1.213 47 W CB 0.400 29.951 29.460 0.151 0.000 1.171 47 W HN 0.646 nan 8.180 nan 0.000 0.557 48 I N 3.972 124.298 120.570 -0.407 0.000 2.681 48 I HA 0.368 4.537 4.170 -0.002 0.000 0.247 48 I C 1.372 177.013 176.117 -0.793 0.000 1.091 48 I CA 0.802 61.759 61.300 -0.572 0.000 1.442 48 I CB -0.486 37.215 38.000 -0.499 0.000 1.219 48 I HN 0.525 nan 8.210 nan 0.000 0.451 49 G N 0.607 108.691 108.800 -1.193 0.000 2.349 49 G HA2 0.525 4.484 3.960 -0.002 0.000 0.294 49 G HA3 0.525 4.484 3.960 -0.002 0.000 0.294 49 G C -1.732 172.698 174.900 -0.784 0.000 1.380 49 G CA -0.818 43.461 45.100 -1.369 0.000 0.811 49 G HN 0.265 nan 8.290 nan 0.000 0.519 50 R N -1.242 118.920 120.500 -0.562 0.000 2.808 50 R HA 0.875 5.214 4.340 -0.002 0.000 0.272 50 R C -1.413 174.599 176.300 -0.481 0.000 0.995 50 R CA -0.914 54.898 56.100 -0.479 0.000 0.917 50 R CB 1.902 31.724 30.300 -0.795 0.000 1.217 50 R HN 0.820 nan 8.270 nan 0.000 0.471 51 I N 0.944 121.286 120.570 -0.380 0.000 2.608 51 I HA 0.371 4.540 4.170 -0.002 0.000 0.295 51 I C -1.350 174.507 176.117 -0.435 0.000 1.049 51 I CA -0.910 60.180 61.300 -0.350 0.000 1.063 51 I CB 2.305 40.221 38.000 -0.141 0.000 1.248 51 I HN 0.856 nan 8.210 nan 0.000 0.424 52 D N 8.554 128.652 120.400 -0.504 0.000 2.359 52 D HA 0.326 4.965 4.640 -0.002 0.000 0.230 52 D C -1.848 174.342 176.300 -0.183 0.000 1.118 52 D CA -2.520 51.191 54.000 -0.480 0.000 0.844 52 D CB 1.619 42.066 40.800 -0.588 0.000 1.059 52 D HN 0.228 nan 8.370 nan 0.000 0.493 53 P HA -0.104 nan 4.420 nan 0.000 0.234 53 P C 0.744 178.022 177.300 -0.037 0.000 1.167 53 P CA 0.518 63.524 63.100 -0.155 0.000 0.763 53 P CB 0.501 31.811 31.700 -0.649 0.000 0.835 54 N N 1.308 120.014 118.700 0.010 0.000 2.085 54 N HA -0.121 4.618 4.740 -0.002 0.000 0.191 54 N C 1.793 177.329 175.510 0.042 0.000 1.058 54 N CA 2.241 55.326 53.050 0.059 0.000 0.849 54 N CB -0.660 37.893 38.487 0.110 0.000 1.038 54 N HN -0.005 nan 8.380 nan 0.000 0.434 55 S N -1.759 113.955 115.700 0.024 0.000 2.527 55 S HA 0.229 4.698 4.470 -0.002 0.000 0.222 55 S C 1.451 176.042 174.600 -0.015 0.000 0.985 55 S CA 0.623 58.828 58.200 0.008 0.000 0.921 55 S CB -0.209 62.994 63.200 0.005 0.000 0.772 55 S HN 0.709 nan 8.310 nan 0.000 0.529 56 G N 0.519 109.298 108.800 -0.036 0.000 2.159 56 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.256 56 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.256 56 G C 0.371 175.222 174.900 -0.082 0.000 0.977 56 G CA -0.136 44.942 45.100 -0.037 0.000 0.652 56 G HN 1.114 nan 8.290 nan 0.000 0.531 57 G N 0.023 108.743 108.800 -0.133 0.000 2.432 57 G HA2 0.680 4.639 3.960 -0.002 0.000 0.257 57 G HA3 0.680 4.639 3.960 -0.002 0.000 0.257 57 G C 0.318 175.053 174.900 -0.275 0.000 1.238 57 G CA 0.983 45.980 45.100 -0.171 0.000 0.838 57 G HN 1.371 nan 8.290 nan 0.000 0.547 58 T N -0.998 113.411 114.554 -0.240 0.000 2.916 58 T HA 0.752 5.101 4.350 -0.002 0.000 0.292 58 T C -0.664 173.850 174.700 -0.310 0.000 1.064 58 T CA -1.039 60.843 62.100 -0.363 0.000 1.011 58 T CB 2.537 71.167 68.868 -0.397 0.000 1.152 58 T HN 0.414 nan 8.240 nan 0.000 0.510 59 K N 1.126 121.279 120.400 -0.411 0.000 2.535 59 K HA 0.464 4.783 4.320 -0.002 0.000 0.250 59 K C -1.749 174.642 176.600 -0.349 0.000 0.948 59 K CA -0.633 55.562 56.287 -0.153 0.000 0.796 59 K CB 2.132 34.653 32.500 0.034 0.000 1.216 59 K HN 0.653 nan 8.250 nan 0.000 0.432 60 Y N 0.331 120.584 120.300 -0.078 0.000 2.587 60 Y HA 0.263 4.812 4.550 -0.002 0.000 0.337 60 Y C 0.518 176.404 175.900 -0.024 0.000 1.065 60 Y CA -0.955 57.031 58.100 -0.189 0.000 1.126 60 Y CB 1.216 39.625 38.460 -0.084 0.000 1.279 60 Y HN 0.492 nan 8.280 nan 0.000 0.489 61 N N 1.678 120.464 118.700 0.143 0.000 2.458 61 N HA -0.001 4.738 4.740 -0.002 0.000 0.270 61 N C 0.644 176.323 175.510 0.282 0.000 1.102 61 N CA 0.203 53.465 53.050 0.353 0.000 0.967 61 N CB 0.894 39.658 38.487 0.461 0.000 1.078 61 N HN 0.695 nan 8.380 nan 0.000 0.471 62 E N 2.819 123.150 120.200 0.218 0.000 2.233 62 E HA -0.253 4.096 4.350 -0.002 0.000 0.199 62 E C 1.031 177.655 176.600 0.040 0.000 1.004 62 E CA 1.002 57.469 56.400 0.112 0.000 0.819 62 E CB 0.178 29.930 29.700 0.087 0.000 0.738 62 E HN 0.686 nan 8.360 nan 0.000 0.478 63 K N -0.260 120.162 120.400 0.037 0.000 2.217 63 K HA -0.085 4.234 4.320 -0.002 0.000 0.202 63 K C 1.284 177.640 176.600 -0.407 0.000 1.051 63 K CA 0.757 56.926 56.287 -0.196 0.000 0.952 63 K CB 0.039 32.403 32.500 -0.227 0.000 0.736 63 K HN 0.016 nan 8.250 nan 0.000 0.453 64 F N 0.730 120.700 119.950 0.034 0.000 2.695 64 F HA 0.235 4.761 4.527 -0.002 0.000 0.303 64 F C 1.737 177.484 175.800 -0.087 0.000 1.091 64 F CA -0.116 57.886 58.000 0.003 0.000 1.300 64 F CB 0.293 39.318 39.000 0.042 0.000 1.071 64 F HN -0.136 nan 8.300 nan 0.000 0.578 65 K N 0.453 120.839 120.400 -0.022 0.000 2.107 65 K HA -0.226 4.093 4.320 -0.002 0.000 0.211 65 K C 1.971 178.414 176.600 -0.261 0.000 1.049 65 K CA 1.984 58.133 56.287 -0.230 0.000 0.927 65 K CB -0.216 32.189 32.500 -0.159 0.000 0.714 65 K HN 0.322 nan 8.250 nan 0.000 0.452 66 S N -0.824 114.788 115.700 -0.147 0.000 2.540 66 S HA 0.087 4.556 4.470 -0.002 0.000 0.218 66 S C 1.360 175.910 174.600 -0.084 0.000 0.977 66 S CA 0.082 58.207 58.200 -0.124 0.000 0.918 66 S CB 0.618 63.761 63.200 -0.094 0.000 0.806 66 S HN 0.180 nan 8.310 nan 0.000 0.496 67 K N 1.666 122.044 120.400 -0.036 0.000 2.329 67 K HA 0.534 4.853 4.320 -0.002 0.000 0.198 67 K C 0.471 177.078 176.600 0.012 0.000 1.085 67 K CA 0.678 56.980 56.287 0.025 0.000 0.961 67 K CB 0.320 32.897 32.500 0.129 0.000 0.971 67 K HN 0.329 nan 8.250 nan 0.000 0.502 68 A N 0.261 123.096 122.820 0.025 0.000 2.325 68 A HA 0.640 4.959 4.320 -0.002 0.000 0.333 68 A C -1.027 176.540 177.584 -0.029 0.000 1.155 68 A CA -0.561 51.465 52.037 -0.018 0.000 0.814 68 A CB 1.366 20.394 19.000 0.047 0.000 1.206 68 A HN 0.196 nan 8.150 nan 0.000 0.482 69 T N 3.030 117.555 114.554 -0.049 0.000 2.890 69 T HA 0.458 4.807 4.350 -0.002 0.000 0.295 69 T C -0.500 174.186 174.700 -0.025 0.000 0.993 69 T CA -0.247 61.858 62.100 0.009 0.000 0.979 69 T CB 0.443 69.278 68.868 -0.055 0.000 0.967 69 T HN 0.470 nan 8.240 nan 0.000 0.441 70 L N 3.992 125.248 121.223 0.054 0.000 2.312 70 L HA 0.746 5.085 4.340 -0.002 0.000 0.281 70 L C 0.851 177.724 176.870 0.004 0.000 1.070 70 L CA -0.590 54.207 54.840 -0.073 0.000 0.805 70 L CB 1.213 43.173 42.059 -0.164 0.000 1.174 70 L HN 0.789 nan 8.230 nan 0.000 0.434 71 T N -0.088 114.500 114.554 0.056 0.000 2.816 71 T HA 0.710 5.059 4.350 -0.002 0.000 0.299 71 T C -1.050 173.790 174.700 0.233 0.000 1.230 71 T CA -0.729 61.433 62.100 0.104 0.000 1.007 71 T CB 2.249 71.147 68.868 0.051 0.000 1.289 71 T HN 0.318 nan 8.240 nan 0.000 0.508 72 V N 0.394 120.453 119.914 0.242 0.000 3.012 72 V HA 0.632 4.751 4.120 -0.002 0.000 0.307 72 V C -1.801 174.484 176.094 0.319 0.000 1.166 72 V CA -0.663 61.842 62.300 0.342 0.000 0.974 72 V CB 2.123 34.108 31.823 0.269 0.000 1.040 72 V HN 1.154 nan 8.190 nan 0.000 0.428 73 D N 4.719 125.333 120.400 0.356 0.000 2.420 73 D HA 0.259 4.898 4.640 -0.002 0.000 0.255 73 D C 0.559 176.972 176.300 0.189 0.000 1.185 73 D CA -0.411 53.738 54.000 0.248 0.000 0.904 73 D CB 1.784 42.763 40.800 0.299 0.000 1.102 73 D HN 0.640 nan 8.370 nan 0.000 0.534 74 K N 3.375 123.903 120.400 0.213 0.000 2.044 74 K HA -0.109 4.211 4.320 -0.002 0.000 0.210 74 K C -0.930 175.723 176.600 0.089 0.000 1.049 74 K CA 1.344 57.770 56.287 0.231 0.000 0.927 74 K CB -0.398 32.232 32.500 0.216 0.000 0.713 74 K HN 0.303 nan 8.250 nan 0.000 0.443 75 P HA -0.161 nan 4.420 nan 0.000 0.214 75 P C 1.178 178.455 177.300 -0.039 0.000 1.163 75 P CA 1.887 64.996 63.100 0.015 0.000 0.889 75 P CB -0.121 31.594 31.700 0.025 0.000 0.790 76 S N -2.532 113.136 115.700 -0.053 0.000 2.671 76 S HA 0.144 4.613 4.470 -0.002 0.000 0.220 76 S C 0.747 175.189 174.600 -0.264 0.000 0.951 76 S CA 0.134 58.270 58.200 -0.105 0.000 0.932 76 S CB -1.111 62.071 63.200 -0.030 0.000 0.777 76 S HN -0.005 nan 8.310 nan 0.000 0.508 77 S N 1.017 116.443 115.700 -0.456 0.000 3.549 77 S HA -0.126 4.343 4.470 -0.002 0.000 0.366 77 S C -0.014 173.957 174.600 -1.050 0.000 1.012 77 S CA 1.082 58.619 58.200 -1.106 0.000 1.141 77 S CB -1.929 60.826 63.200 -0.741 0.000 0.910 77 S HN 0.852 nan 8.310 nan 0.000 0.471 78 T N 1.281 115.473 114.554 -0.604 0.000 2.841 78 T HA 0.735 5.084 4.350 -0.002 0.000 0.283 78 T C -0.013 174.607 174.700 -0.134 0.000 1.000 78 T CA 0.003 61.873 62.100 -0.382 0.000 0.977 78 T CB 1.949 70.505 68.868 -0.520 0.000 0.979 78 T HN 0.471 nan 8.240 nan 0.000 0.446 79 A N 2.514 125.360 122.820 0.043 0.000 2.312 79 A HA 0.854 5.173 4.320 -0.002 0.000 0.328 79 A C -1.463 176.210 177.584 0.149 0.000 1.158 79 A CA -0.607 51.614 52.037 0.306 0.000 0.821 79 A CB 0.541 19.835 19.000 0.491 0.000 1.170 79 A HN 0.799 nan 8.150 nan 0.000 0.490 80 Y N -0.292 120.157 120.300 0.248 0.000 2.576 80 Y HA 0.697 5.246 4.550 -0.002 0.000 0.346 80 Y C -0.059 175.657 175.900 -0.306 0.000 1.018 80 Y CA -0.788 57.331 58.100 0.031 0.000 1.050 80 Y CB 2.370 40.820 38.460 -0.015 0.000 1.280 80 Y HN 0.737 nan 8.280 nan 0.000 0.474 81 M N 2.599 121.928 119.600 -0.452 0.000 2.224 81 M HA 0.379 4.858 4.480 -0.002 0.000 0.281 81 M C -1.796 174.251 176.300 -0.422 0.000 1.025 81 M CA -0.398 54.475 55.300 -0.712 0.000 0.954 81 M CB 1.907 33.587 32.600 -1.534 0.000 1.639 81 M HN 0.809 nan 8.290 nan 0.000 0.461 82 Q N 4.205 123.842 119.800 -0.272 0.000 2.214 82 Q HA 0.736 5.075 4.340 -0.002 0.000 0.251 82 Q C -1.977 173.899 176.000 -0.207 0.000 0.936 82 Q CA -0.705 54.979 55.803 -0.198 0.000 0.894 82 Q CB 1.593 30.248 28.738 -0.137 0.000 1.252 82 Q HN 0.891 nan 8.270 nan 0.000 0.448 83 L N 2.359 123.474 121.223 -0.180 0.000 2.438 83 L HA 0.447 4.786 4.340 -0.002 0.000 0.270 83 L C -0.688 176.125 176.870 -0.096 0.000 0.972 83 L CA -0.654 54.096 54.840 -0.150 0.000 0.831 83 L CB 2.238 44.171 42.059 -0.211 0.000 1.273 83 L HN 0.772 nan 8.230 nan 0.000 0.405 84 S N 0.023 115.684 115.700 -0.066 0.000 2.664 84 S HA 0.565 5.034 4.470 -0.002 0.000 0.304 84 S C 0.200 174.779 174.600 -0.035 0.000 1.099 84 S CA -0.637 57.532 58.200 -0.053 0.000 1.003 84 S CB 1.752 64.917 63.200 -0.059 0.000 1.092 84 S HN 0.580 nan 8.310 nan 0.000 0.525 85 S N 0.332 116.013 115.700 -0.032 0.000 3.477 85 S HA -0.126 4.343 4.470 -0.002 0.000 0.371 85 S C 0.236 174.828 174.600 -0.013 0.000 0.965 85 S CA 0.226 58.412 58.200 -0.023 0.000 1.239 85 S CB -1.943 61.242 63.200 -0.025 0.000 0.918 85 S HN 0.619 nan 8.310 nan 0.000 0.498 86 L N 1.208 122.424 121.223 -0.011 0.000 2.483 86 L HA 0.344 4.683 4.340 -0.002 0.000 0.275 86 L C 1.180 178.054 176.870 0.008 0.000 1.220 86 L CA 0.438 55.281 54.840 0.005 0.000 0.833 86 L CB 0.456 42.516 42.059 0.003 0.000 1.102 86 L HN 0.583 nan 8.230 nan 0.000 0.490 87 T N -2.596 111.971 114.554 0.020 0.000 2.865 87 T HA 0.233 4.582 4.350 -0.002 0.000 0.294 87 T C 0.790 175.503 174.700 0.020 0.000 1.119 87 T CA -0.515 61.592 62.100 0.012 0.000 1.007 87 T CB 1.560 70.432 68.868 0.006 0.000 1.225 87 T HN 0.427 nan 8.240 nan 0.000 0.515 88 S N 0.605 116.306 115.700 0.003 0.000 2.400 88 S HA -0.165 4.304 4.470 -0.002 0.000 0.234 88 S C 1.773 176.388 174.600 0.025 0.000 1.049 88 S CA 1.580 59.781 58.200 0.002 0.000 1.039 88 S CB -0.505 62.680 63.200 -0.025 0.000 0.856 88 S HN 0.754 nan 8.310 nan 0.000 0.465 89 E N 1.135 121.353 120.200 0.031 0.000 2.338 89 E HA -0.078 4.271 4.350 -0.002 0.000 0.197 89 E C 1.116 177.772 176.600 0.093 0.000 1.007 89 E CA 0.573 57.003 56.400 0.050 0.000 0.849 89 E CB -0.332 29.392 29.700 0.040 0.000 0.774 89 E HN 0.575 nan 8.360 nan 0.000 0.506 90 D N 0.497 120.966 120.400 0.114 0.000 2.355 90 D HA -0.007 4.632 4.640 -0.002 0.000 0.218 90 D C 0.101 176.546 176.300 0.242 0.000 1.004 90 D CA 0.181 54.300 54.000 0.198 0.000 0.880 90 D CB 0.167 41.072 40.800 0.173 0.000 0.911 90 D HN -0.091 nan 8.370 nan 0.000 0.528 91 S N 0.664 116.457 115.700 0.155 0.000 2.546 91 S HA 0.374 4.843 4.470 -0.002 0.000 0.290 91 S C 0.419 175.074 174.600 0.092 0.000 1.290 91 S CA -0.113 58.173 58.200 0.143 0.000 1.069 91 S CB 1.091 64.344 63.200 0.089 0.000 0.846 91 S HN 0.403 nan 8.310 nan 0.000 0.495 92 A N 2.926 125.770 122.820 0.041 0.000 2.361 92 A HA 0.568 4.887 4.320 -0.002 0.000 0.297 92 A C -1.601 175.811 177.584 -0.286 0.000 1.036 92 A CA -0.784 51.149 52.037 -0.174 0.000 0.589 92 A CB 0.459 19.262 19.000 -0.330 0.000 1.418 92 A HN 0.586 nan 8.150 nan 0.000 0.539 93 V N 0.465 120.139 119.914 -0.400 0.000 2.459 93 V HA 0.589 4.708 4.120 -0.002 0.000 0.295 93 V C -1.428 174.293 176.094 -0.623 0.000 1.029 93 V CA -0.261 61.814 62.300 -0.374 0.000 0.874 93 V CB 1.070 32.713 31.823 -0.300 0.000 0.985 93 V HN 0.673 nan 8.190 nan 0.000 0.438 94 Y N 3.952 124.127 120.300 -0.209 0.000 2.328 94 Y HA 0.619 5.168 4.550 -0.002 0.000 0.333 94 Y C -0.338 175.485 175.900 -0.129 0.000 0.958 94 Y CA -0.704 57.374 58.100 -0.036 0.000 1.167 94 Y CB 1.169 39.706 38.460 0.129 0.000 1.151 94 Y HN 0.539 nan 8.280 nan 0.000 0.470 95 Y N 1.765 122.229 120.300 0.274 0.000 2.376 95 Y HA 0.573 5.122 4.550 -0.002 0.000 0.325 95 Y C 0.393 176.166 175.900 -0.212 0.000 1.199 95 Y CA -1.241 56.933 58.100 0.124 0.000 1.206 95 Y CB 1.188 39.813 38.460 0.275 0.000 1.229 95 Y HN 0.655 nan 8.280 nan 0.000 0.480 96 c N 0.490 118.921 118.600 -0.282 0.000 2.455 96 c HA 1.009 5.578 4.570 -0.002 0.000 0.320 96 c C -0.334 173.496 174.090 -0.434 0.000 1.226 96 c CA -0.882 54.971 56.329 -0.794 0.000 1.569 96 c CB 0.185 42.004 42.510 -1.152 0.000 2.200 96 c HN 1.018 nan 8.230 nan 0.000 0.491 97 A N 3.307 125.829 122.820 -0.498 0.000 2.475 97 A HA 0.862 5.181 4.320 -0.002 0.000 0.301 97 A C -0.671 176.839 177.584 -0.122 0.000 1.059 97 A CA -0.644 51.038 52.037 -0.591 0.000 0.710 97 A CB 1.238 19.407 19.000 -1.386 0.000 1.288 97 A HN 1.053 nan 8.150 nan 0.000 0.408 98 R N 0.761 121.253 120.500 -0.014 0.000 2.404 98 R HA 0.519 4.858 4.340 -0.002 0.000 0.291 98 R C -1.799 174.651 176.300 0.249 0.000 1.025 98 R CA -0.298 55.891 56.100 0.148 0.000 0.991 98 R CB 0.829 31.132 30.300 0.004 0.000 1.053 98 R HN 0.749 nan 8.270 nan 0.000 0.479 99 Y N 2.785 123.202 120.300 0.195 0.000 2.338 99 Y HA 0.166 4.715 4.550 -0.002 0.000 0.333 99 Y C -0.852 175.092 175.900 0.074 0.000 0.968 99 Y CA -1.251 56.862 58.100 0.020 0.000 1.123 99 Y CB 1.509 39.989 38.460 0.033 0.000 1.165 99 Y HN 0.622 nan 8.280 nan 0.000 0.452 100 D N 4.953 125.077 120.400 -0.461 0.000 2.600 100 D HA -0.055 4.584 4.640 -0.002 0.000 0.226 100 D C 0.751 176.516 176.300 -0.892 0.000 1.119 100 D CA 0.318 54.053 54.000 -0.442 0.000 1.051 100 D CB -0.369 40.266 40.800 -0.276 0.000 1.106 100 D HN 0.691 nan 8.370 nan 0.000 0.491 101 Y N 2.425 122.119 120.300 -1.010 0.000 2.181 101 Y HA -0.253 4.296 4.550 -0.002 0.000 0.288 101 Y C 0.799 176.121 175.900 -0.964 0.000 1.146 101 Y CA 1.712 59.117 58.100 -1.158 0.000 1.164 101 Y CB -0.252 36.974 38.460 -2.056 0.000 0.982 101 Y HN 0.309 nan 8.280 nan 0.000 0.515 102 Y N -0.197 119.630 120.300 -0.789 0.000 2.561 102 Y HA 0.153 4.703 4.550 -0.002 0.000 0.291 102 Y C 1.973 177.544 175.900 -0.548 0.000 1.141 102 Y CA 0.421 58.128 58.100 -0.654 0.000 1.303 102 Y CB -0.565 37.659 38.460 -0.393 0.000 1.015 102 Y HN 0.166 nan 8.280 nan 0.000 0.547 103 G N -1.367 107.157 108.800 -0.460 0.000 2.930 103 G HA2 0.053 4.012 3.960 -0.002 0.000 0.209 103 G HA3 0.053 4.012 3.960 -0.002 0.000 0.209 103 G C 1.082 175.693 174.900 -0.482 0.000 2.018 103 G CA 0.178 45.044 45.100 -0.389 0.000 0.751 103 G HN 0.099 nan 8.290 nan 0.000 0.770 104 S N 0.356 115.680 115.700 -0.626 0.000 2.575 104 S HA 0.300 4.769 4.470 -0.002 0.000 0.215 104 S C 0.822 174.887 174.600 -0.891 0.000 0.966 104 S CA 0.707 58.466 58.200 -0.735 0.000 0.911 104 S CB 0.336 63.103 63.200 -0.722 0.000 0.780 104 S HN 0.604 nan 8.310 nan 0.000 0.514 105 S N 1.315 116.436 115.700 -0.965 0.000 3.858 105 S HA -0.137 4.332 4.470 -0.002 0.000 0.356 105 S C -0.710 173.508 174.600 -0.637 0.000 1.013 105 S CA 0.598 58.292 58.200 -0.844 0.000 1.083 105 S CB -1.777 61.174 63.200 -0.415 0.000 0.883 105 S HN 0.726 nan 8.310 nan 0.000 0.475 106 Y N -2.599 117.418 120.300 -0.472 0.000 2.545 106 Y HA 0.799 5.348 4.550 -0.002 0.000 0.348 106 Y C -0.342 175.461 175.900 -0.163 0.000 1.002 106 Y CA -2.740 55.249 58.100 -0.185 0.000 1.039 106 Y CB 0.332 38.757 38.460 -0.058 0.000 1.271 106 Y HN 0.013 nan 8.280 nan 0.000 0.467 107 F N 3.333 123.491 119.950 0.346 0.000 2.652 107 F HA 0.155 4.681 4.527 -0.001 0.000 0.352 107 F C 0.955 176.893 175.800 0.231 0.000 1.259 107 F CA -0.474 57.677 58.000 0.251 0.000 1.249 107 F CB -0.176 38.973 39.000 0.248 0.000 1.628 107 F HN 0.667 nan 8.300 nan 0.000 0.654 108 D N 0.907 121.430 120.400 0.205 0.000 2.075 108 D HA -0.200 4.439 4.640 -0.002 0.000 0.196 108 D C 0.079 176.231 176.300 -0.247 0.000 0.985 108 D CA 1.452 55.342 54.000 -0.184 0.000 0.834 108 D CB -0.648 39.925 40.800 -0.378 0.000 0.987 108 D HN 0.258 nan 8.370 nan 0.000 0.452 109 Y N -1.280 119.081 120.300 0.103 0.000 2.361 109 Y HA 0.445 4.994 4.550 -0.002 0.000 0.332 109 Y C -0.353 175.647 175.900 0.166 0.000 1.101 109 Y CA -1.001 57.181 58.100 0.137 0.000 1.137 109 Y CB 1.226 39.668 38.460 -0.029 0.000 1.207 109 Y HN -0.045 nan 8.280 nan 0.000 0.463 110 W N 0.472 121.847 121.300 0.125 0.000 2.799 110 W HA 0.685 5.344 4.660 -0.002 0.000 0.349 110 W C 0.249 176.833 176.519 0.107 0.000 1.100 110 W CA -1.336 56.059 57.345 0.082 0.000 1.174 110 W CB 1.276 30.728 29.460 -0.014 0.000 1.427 110 W HN 0.671 nan 8.180 nan 0.000 0.547 111 G N 0.284 109.271 108.800 0.311 0.000 2.562 111 G HA2 0.291 4.250 3.960 -0.002 0.000 0.275 111 G HA3 0.291 4.250 3.960 -0.002 0.000 0.275 111 G C 0.383 175.490 174.900 0.344 0.000 1.196 111 G CA -0.482 44.758 45.100 0.233 0.000 0.908 111 G HN 0.612 nan 8.290 nan 0.000 0.524 112 Q N -0.222 119.725 119.800 0.245 0.000 2.444 112 Q HA 0.314 4.653 4.340 -0.002 0.000 0.206 112 Q C 0.921 177.072 176.000 0.252 0.000 0.948 112 Q CA 0.500 56.452 55.803 0.248 0.000 0.946 112 Q CB -0.183 28.642 28.738 0.145 0.000 1.027 112 Q HN 1.439 nan 8.270 nan 0.000 0.513 113 G N 0.473 109.375 108.800 0.170 0.000 2.728 113 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.686 113 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.686 113 G C -0.714 174.137 174.900 -0.081 0.000 1.337 113 G CA -0.147 44.810 45.100 -0.239 0.000 0.861 113 G HN 0.220 nan 8.290 nan 0.000 0.597 114 T N 2.088 116.613 114.554 -0.047 0.000 2.770 114 T HA 0.608 4.957 4.350 -0.002 0.000 0.283 114 T C 0.448 175.190 174.700 0.070 0.000 0.988 114 T CA -0.045 62.091 62.100 0.061 0.000 0.957 114 T CB 1.376 70.334 68.868 0.150 0.000 0.930 114 T HN 0.790 nan 8.240 nan 0.000 0.443 115 T N 4.485 119.077 114.554 0.063 0.000 2.739 115 T HA 0.343 4.692 4.350 -0.002 0.000 0.298 115 T C -0.037 174.745 174.700 0.137 0.000 0.929 115 T CA -0.516 61.631 62.100 0.078 0.000 1.014 115 T CB -0.039 68.867 68.868 0.064 0.000 0.914 115 T HN 0.320 nan 8.240 nan 0.000 0.509 116 L N 4.274 125.621 121.223 0.208 0.000 2.307 116 L HA 0.566 4.905 4.340 -0.002 0.000 0.282 116 L C -0.127 176.853 176.870 0.183 0.000 1.051 116 L CA 0.197 55.163 54.840 0.211 0.000 0.804 116 L CB 1.308 43.541 42.059 0.290 0.000 1.197 116 L HN 0.483 nan 8.230 nan 0.000 0.431 117 T N 4.683 119.335 114.554 0.164 0.000 2.809 117 T HA 0.549 4.898 4.350 -0.002 0.000 0.284 117 T C -0.818 173.972 174.700 0.151 0.000 0.992 117 T CA -0.395 61.808 62.100 0.172 0.000 0.957 117 T CB 1.321 70.332 68.868 0.238 0.000 0.942 117 T HN 0.352 nan 8.240 nan 0.000 0.439 118 V N 3.060 123.041 119.914 0.111 0.000 2.334 118 V HA 0.756 4.875 4.120 -0.002 0.000 0.281 118 V C 0.034 176.147 176.094 0.032 0.000 1.016 118 V CA -0.505 61.838 62.300 0.072 0.000 0.832 118 V CB 1.272 33.128 31.823 0.055 0.000 0.999 118 V HN 0.891 nan 8.190 nan 0.000 0.439 119 S N 2.498 118.205 115.700 0.012 0.000 2.541 119 S HA 0.481 4.950 4.470 -0.002 0.000 0.271 119 S C 0.642 175.148 174.600 -0.156 0.000 1.133 119 S CA 0.089 58.217 58.200 -0.119 0.000 0.876 119 S CB 2.244 65.309 63.200 -0.225 0.000 1.105 119 S HN 0.837 nan 8.310 nan 0.000 0.470 120 S N 1.865 117.446 115.700 -0.198 0.000 2.556 120 S HA 0.447 4.916 4.470 -0.002 0.000 0.216 120 S C 0.754 175.221 174.600 -0.221 0.000 0.970 120 S CA 0.063 58.171 58.200 -0.153 0.000 0.912 120 S CB 0.022 63.158 63.200 -0.107 0.000 0.790 120 S HN 0.991 nan 8.310 nan 0.000 0.504 121 A N 2.274 124.841 122.820 -0.422 0.000 2.425 121 A HA 0.520 4.839 4.320 -0.002 0.000 0.249 121 A C 0.458 177.812 177.584 -0.383 0.000 1.084 121 A CA -0.197 51.541 52.037 -0.498 0.000 0.781 121 A CB 0.338 18.883 19.000 -0.758 0.000 1.019 121 A HN 0.134 nan 8.150 nan 0.000 0.490 122 K N 0.552 120.882 120.400 -0.117 0.000 2.109 122 K HA 0.362 4.681 4.320 -0.002 0.000 0.243 122 K C 0.083 176.834 176.600 0.252 0.000 1.006 122 K CA -0.269 56.061 56.287 0.072 0.000 0.917 122 K CB 0.939 33.475 32.500 0.061 0.000 1.081 122 K HN 0.692 nan 8.250 nan 0.000 0.468 123 T N 2.307 117.037 114.554 0.293 0.000 2.778 123 T HA 0.071 4.420 4.350 -0.002 0.000 0.282 123 T C -0.251 174.623 174.700 0.291 0.000 0.983 123 T CA 0.717 63.020 62.100 0.338 0.000 1.193 123 T CB -0.102 68.884 68.868 0.196 0.000 0.938 123 T HN 0.331 nan 8.240 nan 0.000 0.523 124 T N 7.127 121.903 114.554 0.371 0.000 2.886 124 T HA 0.532 4.881 4.350 -0.002 0.000 0.292 124 T C -2.588 172.290 174.700 0.295 0.000 1.012 124 T CA -1.283 60.978 62.100 0.268 0.000 0.982 124 T CB 2.318 71.314 68.868 0.214 0.000 1.018 124 T HN 0.313 nan 8.240 nan 0.000 0.451 125 P HA 0.423 nan 4.420 nan 0.000 0.290 125 P C -2.823 174.511 177.300 0.058 0.000 1.275 125 P CA -2.127 61.088 63.100 0.191 0.000 0.841 125 P CB 0.768 32.564 31.700 0.161 0.000 1.042 126 P HA 0.098 nan 4.420 nan 0.000 0.272 126 P C -0.453 176.804 177.300 -0.071 0.000 1.230 126 P CA 0.017 63.108 63.100 -0.014 0.000 0.788 126 P CB 0.395 31.998 31.700 -0.162 0.000 0.949 127 S N 0.372 116.001 115.700 -0.120 0.000 2.474 127 S HA 0.337 4.806 4.470 -0.002 0.000 0.321 127 S C -0.018 174.239 174.600 -0.573 0.000 1.080 127 S CA -0.668 57.342 58.200 -0.316 0.000 1.106 127 S CB 0.690 63.721 63.200 -0.281 0.000 0.984 127 S HN 0.169 nan 8.310 nan 0.000 0.464 128 V N 4.453 124.048 119.914 -0.531 0.000 2.465 128 V HA 0.410 4.529 4.120 -0.002 0.000 0.279 128 V C -1.075 174.689 176.094 -0.550 0.000 1.045 128 V CA -0.477 61.572 62.300 -0.419 0.000 0.938 128 V CB 0.064 31.743 31.823 -0.240 0.000 0.986 128 V HN 0.750 nan 8.190 nan 0.000 0.467 129 Y N 5.306 125.617 120.300 0.019 0.000 2.376 129 Y HA 0.515 5.064 4.550 -0.002 0.000 0.340 129 Y C -2.198 173.724 175.900 0.038 0.000 0.965 129 Y CA -3.240 54.878 58.100 0.029 0.000 1.078 129 Y CB 1.867 40.348 38.460 0.036 0.000 1.193 129 Y HN 0.439 nan 8.280 nan 0.000 0.452 130 P HA 0.137 nan 4.420 nan 0.000 0.271 130 P C -0.721 176.667 177.300 0.146 0.000 1.216 130 P CA 0.105 63.295 63.100 0.150 0.000 0.776 130 P CB 1.292 33.077 31.700 0.142 0.000 0.881 131 L N 2.452 123.754 121.223 0.131 0.000 2.356 131 L HA 0.486 4.825 4.340 -0.002 0.000 0.264 131 L C 0.435 177.326 176.870 0.035 0.000 1.029 131 L CA -0.637 54.260 54.840 0.095 0.000 0.897 131 L CB 1.104 43.229 42.059 0.109 0.000 1.256 131 L HN 0.395 nan 8.230 nan 0.000 0.444 132 A N 4.146 126.992 122.820 0.043 0.000 2.312 132 A HA 0.859 5.178 4.320 -0.002 0.000 0.328 132 A C -1.985 175.622 177.584 0.039 0.000 1.158 132 A CA -1.069 50.978 52.037 0.017 0.000 0.821 132 A CB 0.598 19.698 19.000 0.166 0.000 1.170 132 A HN 0.445 nan 8.150 nan 0.000 0.490 133 P HA 0.419 nan 4.420 nan 0.000 0.330 133 P C 0.383 177.732 177.300 0.081 0.000 1.377 133 P CA 0.609 63.742 63.100 0.053 0.000 0.793 133 P CB 0.239 31.980 31.700 0.068 0.000 1.813 134 G N -2.621 106.226 108.800 0.078 0.000 4.024 134 G HA2 0.555 4.514 3.960 -0.002 0.000 0.237 134 G HA3 0.555 4.514 3.960 -0.002 0.000 0.237 134 G C -0.427 174.505 174.900 0.053 0.000 3.869 134 G CA 0.659 45.799 45.100 0.066 0.000 0.560 134 G HN 0.763 nan 8.290 nan 0.000 0.230 142 M N 2.674 122.285 119.600 0.017 0.000 2.528 142 M HA 0.681 5.160 4.480 -0.002 0.000 0.318 142 M C -0.491 175.816 176.300 0.013 0.000 1.195 142 M CA -0.540 54.768 55.300 0.013 0.000 1.000 142 M CB 1.420 34.018 32.600 -0.003 0.000 1.615 142 M HN 0.332 nan 8.290 nan 0.000 0.469 143 V N 1.226 121.142 119.914 0.004 0.000 2.588 143 V HA 0.575 4.694 4.120 -0.002 0.000 0.304 143 V C -0.680 175.357 176.094 -0.094 0.000 1.042 143 V CA -0.164 62.129 62.300 -0.011 0.000 0.877 143 V CB 2.169 34.028 31.823 0.061 0.000 0.996 143 V HN 0.965 nan 8.190 nan 0.000 0.425 144 T N 8.235 122.728 114.554 -0.102 0.000 2.845 144 T HA 0.662 5.011 4.350 -0.002 0.000 0.288 144 T C -0.289 174.278 174.700 -0.221 0.000 0.980 144 T CA -0.208 61.802 62.100 -0.150 0.000 1.071 144 T CB 0.930 69.750 68.868 -0.080 0.000 0.941 144 T HN 0.628 nan 8.240 nan 0.000 0.487 145 L N 1.354 122.393 121.223 -0.307 0.000 2.309 145 L HA 0.938 5.277 4.340 -0.002 0.000 0.261 145 L C 0.531 177.297 176.870 -0.175 0.000 1.021 145 L CA -1.042 53.605 54.840 -0.321 0.000 0.823 145 L CB 2.261 44.022 42.059 -0.497 0.000 1.366 145 L HN 0.833 nan 8.230 nan 0.000 0.423 146 G N -0.688 108.153 108.800 0.069 0.000 2.663 146 G HA2 0.584 4.543 3.960 -0.002 0.000 0.299 146 G HA3 0.584 4.543 3.960 -0.002 0.000 0.299 146 G C -2.073 173.087 174.900 0.432 0.000 1.372 146 G CA -0.439 44.849 45.100 0.314 0.000 0.781 146 G HN 0.871 nan 8.290 nan 0.000 0.491 147 c N -0.173 118.648 118.600 0.367 0.000 3.006 147 c HA 0.740 5.309 4.570 -0.002 0.000 0.359 147 c C -1.494 172.683 174.090 0.145 0.000 1.103 147 c CA -0.855 55.580 56.329 0.177 0.000 1.286 147 c CB 0.538 43.067 42.510 0.032 0.000 1.694 147 c HN 1.057 nan 8.230 nan 0.000 0.511 148 L N 5.465 126.764 121.223 0.128 0.000 2.264 148 L HA 0.741 5.080 4.340 -0.002 0.000 0.289 148 L C -0.424 176.490 176.870 0.074 0.000 1.044 148 L CA -0.014 54.910 54.840 0.140 0.000 0.807 148 L CB 1.560 43.742 42.059 0.206 0.000 1.192 148 L HN 0.672 nan 8.230 nan 0.000 0.425 149 V N 6.066 126.033 119.914 0.087 0.000 2.239 149 V HA 0.350 4.469 4.120 -0.002 0.000 0.267 149 V C 0.105 176.337 176.094 0.230 0.000 1.056 149 V CA -0.679 61.651 62.300 0.050 0.000 0.830 149 V CB 0.411 32.200 31.823 -0.055 0.000 1.090 149 V HN 0.762 nan 8.190 nan 0.000 0.459 150 K N 3.382 123.878 120.400 0.160 0.000 2.159 150 K HA 0.620 4.939 4.320 -0.002 0.000 0.266 150 K C 0.609 177.311 176.600 0.171 0.000 0.975 150 K CA 0.244 56.645 56.287 0.190 0.000 0.865 150 K CB 1.496 34.128 32.500 0.220 0.000 1.087 150 K HN 0.875 nan 8.250 nan 0.000 0.446 151 G N 4.174 113.051 108.800 0.129 0.000 2.381 151 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.281 151 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.281 151 G C -0.897 174.078 174.900 0.125 0.000 0.984 151 G CA 0.817 45.962 45.100 0.075 0.000 1.339 151 G HN 0.721 nan 8.290 nan 0.000 0.485 152 Y N -0.648 119.706 120.300 0.089 0.000 2.602 152 Y HA 0.900 5.449 4.550 -0.002 0.000 0.342 152 Y C -0.638 175.405 175.900 0.239 0.000 1.029 152 Y CA -3.395 54.698 58.100 -0.010 0.000 1.080 152 Y CB 1.620 39.898 38.460 -0.304 0.000 1.284 152 Y HN 0.713 nan 8.280 nan 0.000 0.485 153 F N 2.598 122.669 119.950 0.202 0.000 2.652 153 F HA 0.597 5.123 4.527 -0.002 0.000 0.320 153 F C -3.048 172.989 175.800 0.394 0.000 1.115 153 F CA -1.938 56.245 58.000 0.305 0.000 1.053 153 F CB 1.898 41.022 39.000 0.206 0.000 1.297 153 F HN 0.413 nan 8.300 nan 0.000 0.471 154 P HA 0.239 nan 4.420 nan 0.000 0.333 154 P C -0.945 176.227 177.300 -0.213 0.000 1.315 154 P CA -0.080 62.555 63.100 -0.775 0.000 0.746 154 P CB 0.700 31.991 31.700 -0.681 0.000 1.575 155 E N -0.020 119.949 120.200 -0.384 0.000 2.277 155 E HA 0.382 4.731 4.350 -0.002 0.000 0.274 155 E C -1.838 174.707 176.600 -0.093 0.000 1.022 155 E CA -1.146 55.091 56.400 -0.272 0.000 0.853 155 E CB 0.376 29.831 29.700 -0.408 0.000 1.086 155 E HN 0.418 nan 8.360 nan 0.000 0.397 156 P HA 0.431 nan 4.420 nan 0.000 0.310 156 P C -0.983 176.297 177.300 -0.034 0.000 1.278 156 P CA -0.626 62.455 63.100 -0.031 0.000 0.892 156 P CB 1.217 32.885 31.700 -0.052 0.000 1.352 157 V N -4.363 115.442 119.914 -0.182 0.000 2.960 157 V HA 0.810 4.929 4.120 -0.002 0.000 0.315 157 V C -0.554 175.442 176.094 -0.162 0.000 1.087 157 V CA -0.441 61.695 62.300 -0.273 0.000 0.982 157 V CB 1.451 32.894 31.823 -0.633 0.000 1.039 157 V HN 0.530 nan 8.190 nan 0.000 0.437 158 T N 2.531 116.998 114.554 -0.145 0.000 2.807 158 T HA 0.707 5.056 4.350 -0.002 0.000 0.279 158 T C -0.649 173.970 174.700 -0.136 0.000 0.993 158 T CA -0.302 61.732 62.100 -0.110 0.000 0.970 158 T CB 1.420 70.236 68.868 -0.087 0.000 0.950 158 T HN 0.784 nan 8.240 nan 0.000 0.441 159 V N 3.073 122.914 119.914 -0.122 0.000 2.604 159 V HA 0.736 4.855 4.120 -0.002 0.000 0.305 159 V C 0.162 176.161 176.094 -0.158 0.000 1.043 159 V CA -0.634 61.556 62.300 -0.183 0.000 0.888 159 V CB 2.107 33.818 31.823 -0.187 0.000 0.995 159 V HN 0.894 nan 8.190 nan 0.000 0.429 160 T N 2.918 117.312 114.554 -0.267 0.000 2.903 160 T HA 0.615 4.964 4.350 -0.002 0.000 0.299 160 T C -1.812 172.695 174.700 -0.322 0.000 1.093 160 T CA -0.361 61.643 62.100 -0.161 0.000 1.002 160 T CB 1.399 70.207 68.868 -0.099 0.000 1.127 160 T HN 0.576 nan 8.240 nan 0.000 0.488 161 W N 2.338 123.618 121.300 -0.033 0.000 2.587 161 W HA 0.464 5.122 4.660 -0.002 0.000 0.324 161 W C 0.430 176.938 176.519 -0.017 0.000 1.040 161 W CA -0.600 56.729 57.345 -0.027 0.000 1.222 161 W CB 0.601 30.041 29.460 -0.035 0.000 1.381 161 W HN 0.660 nan 8.180 nan 0.000 0.483 162 N N 2.020 120.820 118.700 0.167 0.000 2.714 162 N HA -0.244 4.495 4.740 -0.002 0.000 0.252 162 N C 0.313 175.859 175.510 0.060 0.000 1.014 162 N CA 1.642 54.756 53.050 0.106 0.000 0.735 162 N CB -1.549 37.014 38.487 0.125 0.000 0.924 162 N HN 0.570 nan 8.380 nan 0.000 0.540 163 S N -2.999 112.714 115.700 0.022 0.000 3.402 163 S HA -0.197 4.272 4.470 -0.002 0.000 0.329 163 S C 1.414 176.024 174.600 0.015 0.000 1.194 163 S CA 2.057 60.258 58.200 0.002 0.000 0.951 163 S CB -1.452 61.748 63.200 -0.000 0.000 0.975 163 S HN 1.513 nan 8.310 nan 0.000 0.574 164 G N -1.044 107.781 108.800 0.042 0.000 2.253 164 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.209 164 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.209 164 G C 0.817 175.745 174.900 0.048 0.000 0.997 164 G CA 0.499 45.625 45.100 0.043 0.000 0.640 164 G HN 0.932 nan 8.290 nan 0.000 0.496 165 S N 0.124 115.855 115.700 0.053 0.000 2.382 165 S HA 0.109 4.578 4.470 -0.002 0.000 0.228 165 S C 1.195 175.822 174.600 0.045 0.000 1.027 165 S CA 0.702 58.928 58.200 0.043 0.000 0.991 165 S CB -0.059 63.168 63.200 0.045 0.000 0.823 165 S HN 0.432 nan 8.310 nan 0.000 0.469 166 L N 3.069 124.338 121.223 0.077 0.000 2.389 166 L HA 0.252 4.591 4.340 -0.002 0.000 0.265 166 L C 0.961 177.866 176.870 0.059 0.000 1.167 166 L CA -0.311 54.562 54.840 0.055 0.000 1.045 166 L CB 0.280 42.387 42.059 0.080 0.000 1.351 166 L HN 0.331 nan 8.230 nan 0.000 0.419 167 S N -1.560 114.149 115.700 0.015 0.000 2.512 167 S HA 0.145 4.614 4.470 -0.002 0.000 0.216 167 S C 0.765 175.336 174.600 -0.048 0.000 1.006 167 S CA -0.390 57.813 58.200 0.004 0.000 0.915 167 S CB 0.568 63.771 63.200 0.005 0.000 0.824 167 S HN 0.362 nan 8.310 nan 0.000 0.497 168 S N 1.149 116.808 115.700 -0.067 0.000 2.489 168 S HA 0.635 5.104 4.470 -0.002 0.000 0.291 168 S C 0.630 175.141 174.600 -0.148 0.000 1.151 168 S CA 0.029 58.170 58.200 -0.097 0.000 1.082 168 S CB 1.069 64.227 63.200 -0.070 0.000 1.019 168 S HN 1.134 nan 8.310 nan 0.000 0.492 169 G N 1.673 110.357 108.800 -0.195 0.000 2.298 169 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.287 169 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.287 169 G C -0.339 174.345 174.900 -0.360 0.000 1.075 169 G CA -0.143 44.805 45.100 -0.254 0.000 0.960 169 G HN 0.662 nan 8.290 nan 0.000 0.502 170 V N 0.669 120.327 119.914 -0.426 0.000 2.495 170 V HA 0.641 4.760 4.120 -0.002 0.000 0.298 170 V C -0.092 175.717 176.094 -0.476 0.000 1.031 170 V CA -0.829 61.252 62.300 -0.366 0.000 0.871 170 V CB 1.811 33.536 31.823 -0.164 0.000 0.988 170 V HN 0.490 nan 8.190 nan 0.000 0.432 171 H N 1.479 120.449 119.070 -0.167 0.000 2.658 171 H HA 0.578 5.133 4.556 -0.002 0.000 0.337 171 H C -0.406 174.709 175.328 -0.355 0.000 1.009 171 H CA -0.379 55.466 56.048 -0.338 0.000 1.231 171 H CB 1.716 31.174 29.762 -0.508 0.000 1.508 171 H HN 0.571 nan 8.280 nan 0.000 0.517 172 T N 4.595 119.012 114.554 -0.229 0.000 2.791 172 T HA 0.290 4.639 4.350 -0.002 0.000 0.288 172 T C -0.243 174.353 174.700 -0.174 0.000 0.999 172 T CA -0.671 61.377 62.100 -0.087 0.000 0.952 172 T CB 0.062 68.944 68.868 0.023 0.000 0.938 172 T HN 0.225 nan 8.240 nan 0.000 0.444 173 F N 3.271 123.290 119.950 0.116 0.000 2.403 173 F HA 0.439 4.965 4.527 -0.002 0.000 0.320 173 F C -1.681 174.171 175.800 0.087 0.000 1.176 173 F CA -2.295 55.760 58.000 0.091 0.000 1.206 173 F CB -0.165 38.883 39.000 0.079 0.000 1.235 173 F HN 0.323 nan 8.300 nan 0.000 0.565 174 P HA 0.323 nan 4.420 nan 0.000 0.274 174 P C -1.274 176.140 177.300 0.190 0.000 1.237 174 P CA -0.487 62.718 63.100 0.175 0.000 0.793 174 P CB 0.687 32.473 31.700 0.144 0.000 0.977 175 A N 1.460 124.384 122.820 0.174 0.000 2.304 175 A HA 0.576 4.895 4.320 -0.002 0.000 0.301 175 A C -0.225 177.480 177.584 0.202 0.000 1.132 175 A CA -0.534 51.626 52.037 0.204 0.000 0.819 175 A CB 0.470 19.603 19.000 0.222 0.000 1.094 175 A HN 0.447 nan 8.150 nan 0.000 0.492 176 V N 1.231 121.246 119.914 0.168 0.000 2.370 176 V HA 0.563 4.682 4.120 -0.002 0.000 0.283 176 V C -0.255 175.868 176.094 0.047 0.000 1.023 176 V CA -0.986 61.376 62.300 0.103 0.000 0.857 176 V CB 1.175 33.036 31.823 0.064 0.000 0.985 176 V HN 0.816 nan 8.190 nan 0.000 0.443 177 L N 5.337 126.537 121.223 -0.037 0.000 2.342 177 L HA 0.480 4.819 4.340 -0.002 0.000 0.285 177 L C -0.055 176.717 176.870 -0.163 0.000 1.095 177 L CA 0.567 55.239 54.840 -0.279 0.000 0.843 177 L CB 0.203 42.033 42.059 -0.383 0.000 1.201 177 L HN 0.942 nan 8.230 nan 0.000 0.445 178 Q N 3.548 123.254 119.800 -0.157 0.000 2.381 178 Q HA 0.326 4.665 4.340 -0.002 0.000 0.263 178 Q C 0.002 175.940 176.000 -0.102 0.000 1.030 178 Q CA -0.451 55.295 55.803 -0.094 0.000 0.772 178 Q CB 1.028 29.735 28.738 -0.052 0.000 1.232 178 Q HN 0.801 nan 8.270 nan 0.000 0.476 179 S N 3.093 118.737 115.700 -0.093 0.000 3.608 179 S HA -0.179 4.290 4.470 -0.002 0.000 0.382 179 S C -0.014 174.511 174.600 -0.126 0.000 0.945 179 S CA 0.789 58.935 58.200 -0.090 0.000 1.256 179 S CB -1.080 62.083 63.200 -0.062 0.000 0.913 179 S HN 1.007 nan 8.310 nan 0.000 0.518 180 D N -2.170 118.129 120.400 -0.169 0.000 3.006 180 D HA -0.193 4.446 4.640 -0.002 0.000 0.208 180 D C -0.235 175.903 176.300 -0.270 0.000 1.116 180 D CA 1.662 55.518 54.000 -0.240 0.000 0.998 180 D CB -0.634 40.019 40.800 -0.246 0.000 1.124 180 D HN 0.523 nan 8.370 nan 0.000 0.413 181 L N 0.125 121.224 121.223 -0.208 0.000 2.362 181 L HA 0.435 4.774 4.340 -0.002 0.000 0.271 181 L C -0.025 176.708 176.870 -0.228 0.000 1.002 181 L CA -0.895 53.869 54.840 -0.125 0.000 0.818 181 L CB 1.297 43.324 42.059 -0.053 0.000 1.298 181 L HN -0.158 nan 8.230 nan 0.000 0.420 182 Y N 0.412 120.551 120.300 -0.268 0.000 2.392 182 Y HA 0.706 5.255 4.550 -0.002 0.000 0.323 182 Y C 0.552 176.194 175.900 -0.429 0.000 1.291 182 Y CA -0.484 57.359 58.100 -0.427 0.000 1.345 182 Y CB 1.313 39.315 38.460 -0.763 0.000 1.320 182 Y HN 0.441 nan 8.280 nan 0.000 0.518 183 T N 2.700 117.244 114.554 -0.018 0.000 2.993 183 T HA 0.579 4.928 4.350 -0.002 0.000 0.312 183 T C -1.569 173.265 174.700 0.224 0.000 1.115 183 T CA -0.706 61.466 62.100 0.120 0.000 1.027 183 T CB 1.261 70.184 68.868 0.091 0.000 1.116 183 T HN 0.613 nan 8.240 nan 0.000 0.464 184 L N 1.109 122.516 121.223 0.306 0.000 2.409 184 L HA 0.929 5.268 4.340 -0.002 0.000 0.255 184 L C -1.374 175.629 176.870 0.221 0.000 1.027 184 L CA -0.428 54.575 54.840 0.271 0.000 0.834 184 L CB 2.298 44.546 42.059 0.315 0.000 1.426 184 L HN 0.667 nan 8.230 nan 0.000 0.411 185 S N 0.737 116.591 115.700 0.257 0.000 2.564 185 S HA 0.725 5.194 4.470 -0.002 0.000 0.274 185 S C -1.438 173.426 174.600 0.439 0.000 1.124 185 S CA -0.494 57.879 58.200 0.290 0.000 0.869 185 S CB 1.989 65.326 63.200 0.229 0.000 1.105 185 S HN 0.634 nan 8.310 nan 0.000 0.472 186 S N 1.360 117.312 115.700 0.420 0.000 2.548 186 S HA 0.796 5.265 4.470 -0.002 0.000 0.276 186 S C -1.200 173.758 174.600 0.596 0.000 1.129 186 S CA -0.543 57.953 58.200 0.492 0.000 0.931 186 S CB 1.178 64.661 63.200 0.471 0.000 1.068 186 S HN 0.853 nan 8.310 nan 0.000 0.480 187 S N 1.978 117.917 115.700 0.399 0.000 2.570 187 S HA 0.874 5.343 4.470 -0.002 0.000 0.286 187 S C -1.218 173.145 174.600 -0.394 0.000 1.099 187 S CA -0.770 57.463 58.200 0.056 0.000 0.913 187 S CB 1.665 64.951 63.200 0.143 0.000 1.085 187 S HN 0.812 nan 8.310 nan 0.000 0.480 188 V N 1.287 120.715 119.914 -0.810 0.000 2.841 188 V HA 0.729 4.848 4.120 -0.002 0.000 0.310 188 V C -1.064 174.736 176.094 -0.489 0.000 1.090 188 V CA -0.179 61.608 62.300 -0.856 0.000 0.930 188 V CB 2.364 33.306 31.823 -1.469 0.000 1.014 188 V HN 1.138 nan 8.190 nan 0.000 0.425 189 T N 5.495 119.863 114.554 -0.310 0.000 2.758 189 T HA 0.666 5.016 4.350 -0.002 0.000 0.285 189 T C -0.746 173.860 174.700 -0.157 0.000 0.981 189 T CA -0.276 61.713 62.100 -0.186 0.000 0.965 189 T CB 1.370 70.182 68.868 -0.093 0.000 0.927 189 T HN 0.512 nan 8.240 nan 0.000 0.448 190 V N 4.587 124.427 119.914 -0.124 0.000 2.735 190 V HA 0.752 4.871 4.120 -0.002 0.000 0.310 190 V C -1.997 174.098 176.094 0.001 0.000 1.061 190 V CA -1.943 60.322 62.300 -0.059 0.000 0.913 190 V CB 2.162 33.943 31.823 -0.070 0.000 1.005 190 V HN 0.822 nan 8.190 nan 0.000 0.428 191 P HA 0.008 nan 4.420 nan 0.000 0.266 191 P C 0.925 178.272 177.300 0.077 0.000 1.186 191 P CA 0.797 63.919 63.100 0.038 0.000 0.767 191 P CB 0.400 32.120 31.700 0.033 0.000 0.820 192 S N 0.132 115.877 115.700 0.076 0.000 2.603 192 S HA -0.078 4.391 4.470 -0.002 0.000 0.229 192 S C 1.743 176.402 174.600 0.097 0.000 0.972 192 S CA 1.682 59.947 58.200 0.109 0.000 0.935 192 S CB -0.398 62.852 63.200 0.084 0.000 0.769 192 S HN 0.521 nan 8.310 nan 0.000 0.536 193 S N 3.140 118.885 115.700 0.074 0.000 2.355 193 S HA 0.126 4.595 4.470 -0.002 0.000 0.216 193 S C -0.763 173.875 174.600 0.063 0.000 1.037 193 S CA 0.462 58.692 58.200 0.050 0.000 0.955 193 S CB -1.575 61.646 63.200 0.035 0.000 0.877 193 S HN 0.414 nan 8.310 nan 0.000 0.488 194 P HA -0.072 nan 4.420 nan 0.000 0.217 194 P C -0.052 177.359 177.300 0.184 0.000 1.148 194 P CA 0.967 64.137 63.100 0.116 0.000 0.828 194 P CB 0.122 31.893 31.700 0.119 0.000 0.783 195 W N 0.111 121.416 121.300 0.008 0.000 2.632 195 W HA 0.379 5.041 4.660 0.003 0.000 0.328 195 W C -2.101 174.426 176.519 0.014 0.000 1.044 195 W CA -2.295 55.058 57.345 0.014 0.000 1.225 195 W CB 1.449 30.917 29.460 0.013 0.000 1.396 195 W HN -0.151 nan 8.180 nan 0.000 0.499 196 P HA 0.044 nan 4.420 nan 0.000 0.257 196 P C 0.908 177.882 177.300 -0.543 0.000 1.325 196 P CA 0.517 62.780 63.100 -1.394 0.000 0.850 196 P CB 0.486 31.337 31.700 -1.416 0.000 1.324 197 S N 0.606 116.150 115.700 -0.260 0.000 2.398 197 S HA -0.172 4.297 4.470 -0.002 0.000 0.220 197 S C 0.749 175.315 174.600 -0.056 0.000 1.038 197 S CA 1.302 59.431 58.200 -0.117 0.000 1.080 197 S CB -0.839 62.328 63.200 -0.054 0.000 1.039 197 S HN 0.382 nan 8.310 nan 0.000 0.419 198 E N 1.999 122.208 120.200 0.015 0.000 2.283 198 E HA 0.349 4.698 4.350 -0.002 0.000 0.278 198 E C 0.005 176.702 176.600 0.161 0.000 1.027 198 E CA -0.387 56.058 56.400 0.074 0.000 0.843 198 E CB 0.765 30.515 29.700 0.083 0.000 1.062 198 E HN 0.434 nan 8.360 nan 0.000 0.401 199 T N -0.897 113.751 114.554 0.157 0.000 2.868 199 T HA 0.364 4.713 4.350 -0.002 0.000 0.292 199 T C 0.111 174.974 174.700 0.271 0.000 1.028 199 T CA -0.834 61.413 62.100 0.245 0.000 1.059 199 T CB 0.811 69.779 68.868 0.167 0.000 0.991 199 T HN 0.158 nan 8.240 nan 0.000 0.531 200 V N 1.627 121.731 119.914 0.318 0.000 2.531 200 V HA 0.546 4.665 4.120 -0.002 0.000 0.301 200 V C -0.014 176.225 176.094 0.241 0.000 1.034 200 V CA -0.711 61.746 62.300 0.262 0.000 0.865 200 V CB 2.034 33.965 31.823 0.179 0.000 0.995 200 V HN 1.167 nan 8.190 nan 0.000 0.424 201 T N 3.752 118.424 114.554 0.198 0.000 2.841 201 T HA 0.448 4.797 4.350 -0.002 0.000 0.283 201 T C -0.307 174.346 174.700 -0.079 0.000 1.000 201 T CA -0.385 61.756 62.100 0.069 0.000 0.977 201 T CB 1.140 70.032 68.868 0.041 0.000 0.979 201 T HN 0.941 nan 8.240 nan 0.000 0.446 202 c N 2.829 121.228 118.600 -0.335 0.000 2.341 202 c HA 0.734 5.303 4.570 -0.002 0.000 0.338 202 c C -0.055 173.764 174.090 -0.452 0.000 1.257 202 c CA -1.318 54.514 56.329 -0.828 0.000 1.883 202 c CB -0.835 40.939 42.510 -1.226 0.000 2.334 202 c HN 0.895 nan 8.230 nan 0.000 0.524 203 N N 1.654 120.101 118.700 -0.423 0.000 2.558 203 N HA 0.513 5.252 4.740 -0.002 0.000 0.242 203 N C -0.890 174.467 175.510 -0.255 0.000 0.979 203 N CA -0.418 52.479 53.050 -0.255 0.000 0.931 203 N CB 1.606 39.991 38.487 -0.171 0.000 1.122 203 N HN 0.627 nan 8.380 nan 0.000 0.508 204 V N 1.335 121.113 119.914 -0.227 0.000 2.465 204 V HA 0.746 4.865 4.120 -0.002 0.000 0.279 204 V C 0.122 176.126 176.094 -0.151 0.000 1.045 204 V CA -0.623 61.553 62.300 -0.207 0.000 0.938 204 V CB 1.033 32.724 31.823 -0.220 0.000 0.986 204 V HN 0.736 nan 8.190 nan 0.000 0.467 205 A N 3.556 126.295 122.820 -0.135 0.000 2.343 205 A HA 0.623 4.942 4.320 -0.002 0.000 0.308 205 A C -0.685 176.863 177.584 -0.061 0.000 1.092 205 A CA -0.512 51.472 52.037 -0.088 0.000 0.751 205 A CB 0.838 19.788 19.000 -0.083 0.000 1.203 205 A HN 0.983 nan 8.150 nan 0.000 0.452 206 H N 5.547 124.524 119.070 -0.156 0.000 2.736 206 H HA 0.266 4.821 4.556 -0.002 0.000 0.271 206 H C -2.020 173.252 175.328 -0.093 0.000 1.184 206 H CA -2.128 53.825 56.048 -0.158 0.000 1.378 206 H CB 1.575 31.242 29.762 -0.158 0.000 1.428 206 H HN 0.456 nan 8.280 nan 0.000 0.500 207 P HA -0.239 nan 4.420 nan 0.000 0.213 207 P C 1.519 178.611 177.300 -0.347 0.000 1.176 207 P CA 1.997 64.945 63.100 -0.253 0.000 0.919 207 P CB 0.018 31.621 31.700 -0.161 0.000 0.791 208 A N 0.323 122.856 122.820 -0.478 0.000 1.985 208 A HA -0.239 4.080 4.320 -0.002 0.000 0.223 208 A C 2.149 179.565 177.584 -0.280 0.000 1.189 208 A CA 2.968 54.798 52.037 -0.346 0.000 0.658 208 A CB -1.590 17.235 19.000 -0.291 0.000 0.820 208 A HN 0.470 nan 8.150 nan 0.000 0.464 209 S N -2.246 113.224 115.700 -0.384 0.000 2.601 209 S HA 0.356 4.825 4.470 -0.002 0.000 0.244 209 S C 0.441 174.999 174.600 -0.070 0.000 1.001 209 S CA 0.687 58.821 58.200 -0.111 0.000 0.984 209 S CB -0.361 62.883 63.200 0.073 0.000 0.842 209 S HN 0.700 nan 8.310 nan 0.000 0.474 210 S N 1.395 117.030 115.700 -0.109 0.000 3.427 210 S HA -0.142 4.327 4.470 -0.002 0.000 0.373 210 S C 0.264 174.841 174.600 -0.039 0.000 0.973 210 S CA 1.022 59.181 58.200 -0.069 0.000 1.218 210 S CB -1.913 61.257 63.200 -0.049 0.000 0.912 210 S HN 0.781 nan 8.310 nan 0.000 0.483 211 T N 2.333 116.869 114.554 -0.030 0.000 2.907 211 T HA 0.515 4.864 4.350 -0.002 0.000 0.284 211 T C -0.061 174.623 174.700 -0.026 0.000 1.004 211 T CA -0.489 61.608 62.100 -0.005 0.000 1.063 211 T CB 0.798 69.694 68.868 0.045 0.000 0.992 211 T HN 0.010 nan 8.240 nan 0.000 0.483 212 K N 2.864 123.244 120.400 -0.034 0.000 2.695 212 K HA 0.442 4.761 4.320 -0.002 0.000 0.255 212 K C -1.642 174.926 176.600 -0.054 0.000 1.016 212 K CA -0.417 55.840 56.287 -0.050 0.000 0.928 212 K CB 1.915 34.388 32.500 -0.046 0.000 1.235 212 K HN 0.347 nan 8.250 nan 0.000 0.467 213 V N 2.684 122.553 119.914 -0.076 0.000 2.604 213 V HA 0.442 4.561 4.120 -0.002 0.000 0.305 213 V C -0.811 175.221 176.094 -0.103 0.000 1.043 213 V CA -0.817 61.434 62.300 -0.083 0.000 0.888 213 V CB 2.154 33.917 31.823 -0.100 0.000 0.995 213 V HN 0.533 nan 8.190 nan 0.000 0.429 214 D N 4.118 124.468 120.400 -0.084 0.000 2.593 214 D HA 0.466 5.105 4.640 -0.002 0.000 0.251 214 D C -0.643 175.618 176.300 -0.066 0.000 1.140 214 D CA -0.499 53.449 54.000 -0.087 0.000 0.855 214 D CB 2.254 43.019 40.800 -0.059 0.000 1.267 214 D HN 0.347 nan 8.370 nan 0.000 0.532 215 K N 1.669 122.022 120.400 -0.079 0.000 2.502 215 K HA 0.242 4.561 4.320 -0.002 0.000 0.254 215 K C -0.185 176.421 176.600 0.010 0.000 0.947 215 K CA -0.733 55.536 56.287 -0.029 0.000 0.834 215 K CB 2.928 35.410 32.500 -0.031 0.000 1.112 215 K HN 0.161 nan 8.250 nan 0.000 0.427 216 K N 3.419 123.853 120.400 0.056 0.000 2.368 216 K HA 0.134 4.454 4.320 -0.002 0.000 0.282 216 K C -0.361 176.337 176.600 0.163 0.000 1.035 216 K CA -0.390 55.966 56.287 0.115 0.000 0.973 216 K CB 0.397 32.964 32.500 0.112 0.000 0.957 216 K HN 0.404 nan 8.250 nan 0.000 0.474 217 I N 5.203 125.910 120.570 0.227 0.000 2.308 217 I HA 0.019 4.188 4.170 -0.002 0.000 0.293 217 I C 0.067 176.452 176.117 0.447 0.000 1.078 217 I CA -0.086 61.366 61.300 0.252 0.000 1.292 217 I CB 1.078 39.154 38.000 0.126 0.000 1.423 217 I HN 0.214 nan 8.210 nan 0.000 0.493 218 V N 9.568 129.688 119.914 0.344 0.000 2.509 218 V HA 0.571 4.690 4.120 -0.002 0.000 0.284 218 V C -1.981 174.343 176.094 0.383 0.000 1.047 218 V CA -1.925 60.568 62.300 0.322 0.000 0.952 218 V CB 1.417 33.340 31.823 0.167 0.000 0.988 218 V HN 0.555 nan 8.190 nan 0.000 0.469 219 P HA 0.375 nan 4.420 nan 0.000 0.268 219 P C -0.554 176.847 177.300 0.168 0.000 1.205 219 P CA 0.031 63.301 63.100 0.283 0.000 0.771 219 P CB 0.685 32.288 31.700 -0.161 0.000 0.858 220 R N 0.000 120.610 120.500 0.183 0.000 2.786 220 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 220 R CA 0.000 56.166 56.100 0.111 0.000 0.921 220 R CB 0.000 30.357 30.300 0.095 0.000 0.687 220 R HN 0.000 nan 8.270 nan 0.000 0.535