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 2hh0_1_L DATA FIRST_RESID 2 DATA SEQUENCE LVMTQTPSSL SASLGERVSL TcRASXXQDI GXXXXXXNNL NWIQQKPDGT DATA SEQUENCE IKRLIYAXXX XXXXXTSSLD SGVPKRFSGS RSGXXSDYSL TISSLESEDF DATA SEQUENCE ADYYcLQHDT XXXXXXXXXX XXXXXXXXXX XXXFPLTFGG GTKLEIKRXX DATA SEQUENCE XTVAAPSVFI FPPSDEQLKX XXSGTASVVc LLNNFYPXXR EAKVQWKVDN DATA SEQUENCE ALXXQSGNSQ ESVTEQDSKD XXXXXSTYSL SSTLTLSKAD YXXEKHKVYA DATA SEQUENCE cEVTHQGXXL SSPVTKSFNR 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.864 176.870 -0.011 0.000 1.165 2 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 2 L CB 0.000 42.038 42.059 -0.036 0.000 0.961 3 V N 5.769 125.679 119.914 -0.006 0.000 2.409 3 V HA 0.522 4.642 4.120 -0.000 0.000 0.290 3 V C -0.009 176.086 176.094 0.001 0.000 1.017 3 V CA -0.604 61.698 62.300 0.004 0.000 0.841 3 V CB 1.704 33.537 31.823 0.017 0.000 1.003 3 V HN 0.683 nan 8.190 nan 0.000 0.426 4 M N 3.371 122.965 119.600 -0.009 0.000 2.194 4 M HA 0.274 4.754 4.480 -0.000 0.000 0.347 4 M C 0.278 176.595 176.300 0.028 0.000 1.439 4 M CA 0.287 55.578 55.300 -0.015 0.000 1.131 4 M CB 0.610 33.174 32.600 -0.059 0.000 1.733 4 M HN 0.550 nan 8.290 nan 0.000 0.467 5 T N 3.615 118.195 114.554 0.044 0.000 3.016 5 T HA 0.256 4.605 4.350 -0.000 0.000 0.335 5 T C 0.232 174.984 174.700 0.086 0.000 1.176 5 T CA -0.421 61.716 62.100 0.063 0.000 0.987 5 T CB 0.167 69.070 68.868 0.058 0.000 1.073 5 T HN 0.549 nan 8.240 nan 0.000 0.547 6 Q N 2.451 122.309 119.800 0.097 0.000 2.286 6 Q HA 0.427 4.767 4.340 -0.000 0.000 0.257 6 Q C -0.274 175.797 176.000 0.117 0.000 0.941 6 Q CA -0.152 55.731 55.803 0.132 0.000 0.912 6 Q CB 0.695 29.523 28.738 0.150 0.000 1.192 6 Q HN 0.585 nan 8.270 nan 0.000 0.410 7 T N 4.684 119.314 114.554 0.126 0.000 2.933 7 T HA 0.605 4.955 4.350 -0.000 0.000 0.305 7 T C -2.827 171.927 174.700 0.089 0.000 1.092 7 T CA -1.735 60.421 62.100 0.093 0.000 1.008 7 T CB 1.672 70.585 68.868 0.076 0.000 1.102 7 T HN 0.525 nan 8.240 nan 0.000 0.469 8 P HA 0.381 nan 4.420 nan 0.000 0.281 8 P C 0.408 177.741 177.300 0.055 0.000 1.264 8 P CA -0.438 62.695 63.100 0.054 0.000 0.824 8 P CB 1.226 32.951 31.700 0.041 0.000 1.092 9 S N -0.481 115.248 115.700 0.049 0.000 2.387 9 S HA -0.000 4.469 4.470 -0.000 0.000 0.226 9 S C 1.142 175.763 174.600 0.035 0.000 1.026 9 S CA 0.852 59.078 58.200 0.043 0.000 0.972 9 S CB -0.197 63.029 63.200 0.043 0.000 0.814 9 S HN 0.611 nan 8.310 nan 0.000 0.477 10 S N -0.053 115.672 115.700 0.041 0.000 2.570 10 S HA 0.750 5.220 4.470 -0.000 0.000 0.286 10 S C -1.864 172.766 174.600 0.051 0.000 1.099 10 S CA -0.686 57.542 58.200 0.046 0.000 0.913 10 S CB 1.568 64.799 63.200 0.051 0.000 1.085 10 S HN 0.193 nan 8.310 nan 0.000 0.480 11 L N 2.963 124.223 121.223 0.061 0.000 2.614 11 L HA 0.619 4.959 4.340 -0.000 0.000 0.264 11 L C -1.109 175.811 176.870 0.084 0.000 0.940 11 L CA 0.050 54.926 54.840 0.060 0.000 0.903 11 L CB 1.803 43.887 42.059 0.042 0.000 1.306 11 L HN 0.550 nan 8.230 nan 0.000 0.410 12 S N 3.767 119.518 115.700 0.085 0.000 2.474 12 S HA 0.955 5.425 4.470 -0.000 0.000 0.321 12 S C -0.570 174.078 174.600 0.079 0.000 1.080 12 S CA 0.228 58.493 58.200 0.108 0.000 1.106 12 S CB 0.694 63.964 63.200 0.117 0.000 0.984 12 S HN 1.082 nan 8.310 nan 0.000 0.464 13 A N 3.874 126.740 122.820 0.076 0.000 2.475 13 A HA 0.789 5.108 4.320 -0.000 0.000 0.301 13 A C 0.027 177.629 177.584 0.030 0.000 1.059 13 A CA -0.700 51.362 52.037 0.041 0.000 0.710 13 A CB 1.505 20.518 19.000 0.021 0.000 1.288 13 A HN 0.698 nan 8.150 nan 0.000 0.408 14 S N 0.237 115.942 115.700 0.008 0.000 2.596 14 S HA 0.424 4.894 4.470 -0.000 0.000 0.260 14 S C 0.244 174.831 174.600 -0.022 0.000 1.336 14 S CA -0.275 57.917 58.200 -0.013 0.000 0.993 14 S CB 0.099 63.288 63.200 -0.019 0.000 0.923 14 S HN 0.501 nan 8.310 nan 0.000 0.567 15 L N 1.270 122.470 121.223 -0.037 0.000 2.436 15 L HA 0.473 4.813 4.340 -0.000 0.000 0.265 15 L C 1.668 178.514 176.870 -0.040 0.000 1.168 15 L CA 1.112 55.929 54.840 -0.038 0.000 0.815 15 L CB -0.154 41.877 42.059 -0.047 0.000 1.109 15 L HN 0.947 nan 8.230 nan 0.000 0.462 16 G N -0.078 108.695 108.800 -0.046 0.000 2.396 16 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.242 16 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.242 16 G C 0.519 175.386 174.900 -0.055 0.000 1.069 16 G CA 0.161 45.231 45.100 -0.050 0.000 0.633 16 G HN 0.582 nan 8.290 nan 0.000 0.517 17 E N 0.550 120.721 120.200 -0.048 0.000 2.447 17 E HA 0.288 4.638 4.350 -0.000 0.000 0.259 17 E C 0.664 177.223 176.600 -0.068 0.000 1.196 17 E CA 0.041 56.411 56.400 -0.049 0.000 0.995 17 E CB 0.362 30.041 29.700 -0.035 0.000 0.974 17 E HN 0.477 nan 8.360 nan 0.000 0.465 18 R N 0.913 121.373 120.500 -0.068 0.000 2.437 18 R HA 0.351 4.691 4.340 -0.000 0.000 0.310 18 R C -1.038 175.211 176.300 -0.085 0.000 0.955 18 R CA -0.538 55.509 56.100 -0.088 0.000 0.851 18 R CB 0.904 31.155 30.300 -0.081 0.000 1.161 18 R HN 0.315 nan 8.270 nan 0.000 0.446 19 V N 0.253 120.100 119.914 -0.111 0.000 2.864 19 V HA 0.746 4.866 4.120 -0.000 0.000 0.314 19 V C -0.677 175.332 176.094 -0.142 0.000 1.073 19 V CA -0.692 61.543 62.300 -0.108 0.000 0.956 19 V CB 2.142 33.904 31.823 -0.102 0.000 1.023 19 V HN 0.713 nan 8.190 nan 0.000 0.435 20 S N 3.589 119.214 115.700 -0.124 0.000 2.571 20 S HA 0.766 5.236 4.470 -0.000 0.000 0.284 20 S C -0.803 173.720 174.600 -0.128 0.000 1.128 20 S CA -0.582 57.531 58.200 -0.145 0.000 0.970 20 S CB 1.320 64.460 63.200 -0.100 0.000 1.039 20 S HN 0.754 nan 8.310 nan 0.000 0.485 21 L N 3.151 124.256 121.223 -0.196 0.000 2.322 21 L HA 0.664 5.004 4.340 -0.000 0.000 0.281 21 L C 0.346 177.223 176.870 0.012 0.000 1.014 21 L CA -0.688 54.092 54.840 -0.100 0.000 0.815 21 L CB 1.909 43.873 42.059 -0.159 0.000 1.247 21 L HN 0.695 nan 8.230 nan 0.000 0.421 22 T N -1.269 113.380 114.554 0.157 0.000 2.912 22 T HA 0.603 4.953 4.350 -0.000 0.000 0.288 22 T C -0.672 174.230 174.700 0.336 0.000 1.030 22 T CA -0.640 61.614 62.100 0.257 0.000 1.020 22 T CB 1.795 70.752 68.868 0.147 0.000 1.056 22 T HN 0.563 nan 8.240 nan 0.000 0.480 23 c N 2.247 121.063 118.600 0.360 0.000 2.432 23 c HA 0.617 5.187 4.570 -0.000 0.000 0.334 23 c C 0.149 174.368 174.090 0.216 0.000 1.155 23 c CA -0.819 55.647 56.329 0.229 0.000 1.335 23 c CB 0.559 43.123 42.510 0.090 0.000 1.964 23 c HN 1.080 nan 8.230 nan 0.000 0.444 24 R N 3.032 123.622 120.500 0.149 0.000 2.220 24 R HA 0.556 4.896 4.340 -0.000 0.000 0.340 24 R C 0.188 176.552 176.300 0.106 0.000 1.076 24 R CA -0.064 56.120 56.100 0.140 0.000 0.920 24 R CB 0.509 30.867 30.300 0.096 0.000 1.062 24 R HN 0.869 nan 8.270 nan 0.000 0.469 25 A N 3.845 126.756 122.820 0.151 0.000 2.451 25 A HA 0.143 4.463 4.320 -0.000 0.000 0.266 25 A C 0.378 177.998 177.584 0.060 0.000 1.119 25 A CA -0.060 52.020 52.037 0.071 0.000 0.786 25 A CB 0.740 19.810 19.000 0.116 0.000 1.061 25 A HN 0.800 nan 8.150 nan 0.000 0.503 30 D N 1.128 121.542 120.400 0.025 0.000 7.547 30 D HA -0.163 4.477 4.640 -0.000 0.000 0.255 30 D C -0.055 176.243 176.300 -0.002 0.000 2.090 30 D CA 1.057 55.084 54.000 0.044 0.000 1.914 30 D CB -0.175 40.643 40.800 0.031 0.000 0.809 30 D HN 0.490 nan 8.370 nan 0.000 0.513 31 I N 1.138 121.708 120.570 -0.001 0.000 4.240 31 I HA 0.571 4.741 4.170 -0.000 0.000 0.331 31 I C 1.309 177.381 176.117 -0.075 0.000 1.381 31 I CA 0.106 61.343 61.300 -0.104 0.000 1.136 31 I CB 0.334 38.188 38.000 -0.242 0.000 1.137 31 I HN 0.787 nan 8.210 nan 0.000 0.411 40 N N 1.552 120.117 118.700 -0.225 0.000 2.868 40 N HA 0.409 5.148 4.740 -0.000 0.000 0.252 40 N C -1.409 173.806 175.510 -0.491 0.000 1.130 40 N CA 0.008 52.732 53.050 -0.543 0.000 1.026 40 N CB 0.838 38.861 38.487 -0.773 0.000 1.335 40 N HN 0.132 nan 8.380 nan 0.000 0.516 41 L N 1.565 122.658 121.223 -0.217 0.000 2.661 41 L HA 0.432 4.772 4.340 -0.000 0.000 0.263 41 L C -1.675 175.150 176.870 -0.074 0.000 0.956 41 L CA -0.788 53.914 54.840 -0.229 0.000 0.918 41 L CB 1.116 42.869 42.059 -0.509 0.000 1.280 41 L HN 0.224 nan 8.230 nan 0.000 0.416 42 N N 3.083 121.739 118.700 -0.074 0.000 2.477 42 N HA 0.561 5.301 4.740 -0.000 0.000 0.284 42 N C -1.763 173.635 175.510 -0.188 0.000 1.182 42 N CA -0.141 52.907 53.050 -0.003 0.000 0.949 42 N CB 1.097 39.601 38.487 0.028 0.000 1.204 42 N HN 0.493 nan 8.380 nan 0.000 0.526 43 W N 1.048 122.415 121.300 0.113 0.000 2.619 43 W HA 0.545 5.205 4.660 -0.000 0.000 0.327 43 W C -0.073 176.533 176.519 0.145 0.000 1.027 43 W CA -0.695 56.732 57.345 0.137 0.000 1.233 43 W CB 0.835 30.365 29.460 0.116 0.000 1.370 43 W HN 0.324 nan 8.180 nan 0.000 0.453 44 I N 0.313 121.125 120.570 0.403 0.000 2.648 44 I HA 0.629 4.799 4.170 -0.000 0.000 0.304 44 I C -0.710 175.582 176.117 0.291 0.000 1.009 44 I CA -1.158 60.319 61.300 0.295 0.000 1.114 44 I CB 2.113 40.259 38.000 0.244 0.000 1.293 44 I HN 0.393 nan 8.210 nan 0.000 0.449 45 Q N 4.307 124.178 119.800 0.118 0.000 2.330 45 Q HA 0.346 4.686 4.340 -0.000 0.000 0.269 45 Q C -1.521 174.410 176.000 -0.116 0.000 1.022 45 Q CA -0.684 55.050 55.803 -0.115 0.000 0.796 45 Q CB 2.138 30.779 28.738 -0.163 0.000 1.271 45 Q HN 0.811 nan 8.270 nan 0.000 0.450 46 Q N 3.899 123.598 119.800 -0.169 0.000 2.368 46 Q HA 0.274 4.614 4.340 -0.000 0.000 0.263 46 Q C -0.872 175.031 176.000 -0.162 0.000 1.009 46 Q CA -0.703 55.047 55.803 -0.090 0.000 0.818 46 Q CB 1.000 29.756 28.738 0.031 0.000 1.239 46 Q HN 0.424 nan 8.270 nan 0.000 0.464 47 K N 3.536 123.872 120.400 -0.107 0.000 2.180 47 K HA 0.119 4.438 4.320 -0.000 0.000 0.251 47 K C -1.837 174.740 176.600 -0.038 0.000 1.014 47 K CA -1.644 54.598 56.287 -0.076 0.000 0.913 47 K CB 0.265 32.753 32.500 -0.020 0.000 1.008 47 K HN 0.430 nan 8.250 nan 0.000 0.490 48 P HA -0.198 nan 4.420 nan 0.000 0.216 48 P C 0.505 177.834 177.300 0.048 0.000 1.150 48 P CA 1.451 64.594 63.100 0.071 0.000 0.843 48 P CB 0.090 31.906 31.700 0.194 0.000 0.787 49 D N -1.916 118.506 120.400 0.037 0.000 2.371 49 D HA -0.020 4.620 4.640 -0.000 0.000 0.234 49 D C 1.464 177.769 176.300 0.007 0.000 1.049 49 D CA 1.028 55.042 54.000 0.023 0.000 0.907 49 D CB -0.713 40.099 40.800 0.021 0.000 0.891 49 D HN 0.287 nan 8.370 nan 0.000 0.531 50 G N 0.689 109.488 108.800 -0.002 0.000 2.299 50 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.237 50 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.237 50 G C 0.611 175.497 174.900 -0.022 0.000 1.027 50 G CA 0.374 45.465 45.100 -0.014 0.000 0.619 50 G HN 0.693 nan 8.290 nan 0.000 0.513 51 T N 0.445 114.989 114.554 -0.017 0.000 2.934 51 T HA 0.493 4.843 4.350 -0.000 0.000 0.306 51 T C 0.452 175.137 174.700 -0.024 0.000 1.042 51 T CA 0.262 62.351 62.100 -0.018 0.000 1.145 51 T CB 1.438 70.299 68.868 -0.011 0.000 0.982 51 T HN 0.595 nan 8.240 nan 0.000 0.544 52 I N 2.150 122.708 120.570 -0.021 0.000 2.441 52 I HA 0.516 4.686 4.170 -0.000 0.000 0.295 52 I C 0.175 176.289 176.117 -0.005 0.000 0.994 52 I CA -0.859 60.433 61.300 -0.015 0.000 1.144 52 I CB 1.937 39.927 38.000 -0.018 0.000 1.314 52 I HN 0.636 nan 8.210 nan 0.000 0.445 53 K N 6.245 126.646 120.400 0.003 0.000 2.535 53 K HA 0.373 4.693 4.320 -0.000 0.000 0.250 53 K C -0.889 175.729 176.600 0.029 0.000 0.948 53 K CA -0.803 55.488 56.287 0.006 0.000 0.796 53 K CB 2.127 34.622 32.500 -0.008 0.000 1.216 53 K HN 0.580 nan 8.250 nan 0.000 0.432 54 R N 5.387 125.911 120.500 0.041 0.000 2.347 54 R HA 0.144 4.484 4.340 -0.000 0.000 0.304 54 R C 0.377 176.720 176.300 0.072 0.000 1.072 54 R CA -0.006 56.142 56.100 0.079 0.000 0.980 54 R CB 0.490 30.830 30.300 0.067 0.000 0.986 54 R HN 0.715 nan 8.270 nan 0.000 0.448 55 L N 4.085 125.365 121.223 0.095 0.000 2.185 55 L HA 0.192 4.532 4.340 -0.000 0.000 0.198 55 L C 0.553 177.498 176.870 0.124 0.000 1.079 55 L CA 0.364 55.213 54.840 0.015 0.000 0.780 55 L CB 0.067 42.031 42.059 -0.158 0.000 0.955 55 L HN 0.562 nan 8.230 nan 0.000 0.462 56 I N -0.213 120.496 120.570 0.232 0.000 2.441 56 I HA 0.258 4.428 4.170 -0.000 0.000 0.295 56 I C -0.596 175.723 176.117 0.337 0.000 0.994 56 I CA -0.655 60.810 61.300 0.275 0.000 1.144 56 I CB 1.293 39.490 38.000 0.327 0.000 1.314 56 I HN 0.052 nan 8.210 nan 0.000 0.445 57 Y N 3.809 124.197 120.300 0.147 0.000 2.570 57 Y HA 0.851 5.401 4.550 -0.000 0.000 0.345 57 Y C 0.251 176.234 175.900 0.138 0.000 1.014 57 Y CA -0.885 57.288 58.100 0.122 0.000 1.063 57 Y CB 1.021 39.522 38.460 0.069 0.000 1.272 57 Y HN 0.946 nan 8.280 nan 0.000 0.477 68 S N 0.325 116.048 115.700 0.038 0.000 2.651 68 S HA 0.339 4.809 4.470 -0.000 0.000 0.259 68 S C 0.480 175.033 174.600 -0.079 0.000 1.073 68 S CA -0.256 57.947 58.200 0.006 0.000 1.090 68 S CB 0.414 63.614 63.200 -0.000 0.000 1.042 68 S HN 0.194 nan 8.310 nan 0.000 0.581 69 S N 3.094 118.645 115.700 -0.249 0.000 2.481 69 S HA 0.499 4.969 4.470 -0.000 0.000 0.276 69 S C -0.386 174.045 174.600 -0.281 0.000 1.247 69 S CA -0.426 57.534 58.200 -0.401 0.000 1.053 69 S CB 0.357 63.031 63.200 -0.876 0.000 0.925 69 S HN 0.294 nan 8.310 nan 0.000 0.491 70 L N 3.743 124.947 121.223 -0.031 0.000 2.397 70 L HA 0.249 4.589 4.340 -0.000 0.000 0.271 70 L C 1.101 178.129 176.870 0.263 0.000 1.148 70 L CA 0.360 55.270 54.840 0.117 0.000 0.825 70 L CB 0.312 42.436 42.059 0.109 0.000 1.117 70 L HN 0.589 nan 8.230 nan 0.000 0.456 71 D N 0.450 121.023 120.400 0.289 0.000 2.380 71 D HA 0.116 4.756 4.640 -0.000 0.000 0.254 71 D C -0.186 176.199 176.300 0.142 0.000 1.288 71 D CA -0.146 53.999 54.000 0.243 0.000 1.008 71 D CB 0.812 41.694 40.800 0.137 0.000 1.099 71 D HN 0.502 nan 8.370 nan 0.000 0.537 72 S N -1.046 114.704 115.700 0.084 0.000 2.562 72 S HA 0.338 4.808 4.470 -0.000 0.000 0.281 72 S C 1.338 175.973 174.600 0.057 0.000 1.333 72 S CA 0.152 58.390 58.200 0.063 0.000 1.052 72 S CB 1.104 64.325 63.200 0.034 0.000 0.884 72 S HN 0.713 nan 8.310 nan 0.000 0.506 73 G N 1.055 109.891 108.800 0.059 0.000 2.382 73 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.259 73 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.259 73 G C 0.364 175.310 174.900 0.077 0.000 1.009 73 G CA 0.371 45.506 45.100 0.059 0.000 0.625 73 G HN 1.149 nan 8.290 nan 0.000 0.541 74 V N 3.103 123.067 119.914 0.083 0.000 2.450 74 V HA 0.493 4.613 4.120 -0.000 0.000 0.281 74 V C -0.912 175.293 176.094 0.184 0.000 1.019 74 V CA -1.233 61.132 62.300 0.108 0.000 1.062 74 V CB 0.411 32.260 31.823 0.044 0.000 0.979 74 V HN 0.226 nan 8.190 nan 0.000 0.477 75 P HA 0.007 nan 4.420 nan 0.000 0.268 75 P C 0.537 177.952 177.300 0.191 0.000 1.189 75 P CA 0.294 63.519 63.100 0.208 0.000 0.771 75 P CB 0.316 32.148 31.700 0.219 0.000 0.822 76 K N 1.855 122.306 120.400 0.085 0.000 2.281 76 K HA -0.197 4.123 4.320 -0.000 0.000 0.203 76 K C 1.708 178.300 176.600 -0.013 0.000 1.046 76 K CA 1.260 57.572 56.287 0.042 0.000 0.938 76 K CB -0.232 32.277 32.500 0.015 0.000 0.737 76 K HN 0.499 nan 8.250 nan 0.000 0.458 77 R N 0.142 120.582 120.500 -0.100 0.000 2.339 77 R HA 0.020 4.360 4.340 -0.000 0.000 0.199 77 R C -0.267 175.805 176.300 -0.381 0.000 1.018 77 R CA 0.381 56.326 56.100 -0.259 0.000 1.036 77 R CB -0.156 29.930 30.300 -0.357 0.000 0.899 77 R HN -0.081 nan 8.270 nan 0.000 0.473 78 F N 1.950 121.874 119.950 -0.044 0.000 2.404 78 F HA 0.327 4.854 4.527 -0.000 0.000 0.354 78 F C 0.341 176.099 175.800 -0.070 0.000 1.122 78 F CA -0.557 57.401 58.000 -0.069 0.000 1.080 78 F CB 1.713 40.693 39.000 -0.033 0.000 1.131 78 F HN 0.064 nan 8.300 nan 0.000 0.471 79 S N 1.589 117.325 115.700 0.061 0.000 2.595 79 S HA 0.965 5.435 4.470 -0.000 0.000 0.281 79 S C -0.597 173.977 174.600 -0.043 0.000 1.117 79 S CA -0.846 57.358 58.200 0.006 0.000 0.873 79 S CB 1.938 65.121 63.200 -0.028 0.000 1.108 79 S HN 0.867 nan 8.310 nan 0.000 0.477 80 G N 0.106 108.901 108.800 -0.009 0.000 2.571 80 G HA2 0.747 4.707 3.960 -0.000 0.000 0.304 80 G HA3 0.747 4.707 3.960 -0.000 0.000 0.304 80 G C -0.930 173.995 174.900 0.042 0.000 1.314 80 G CA -0.562 44.550 45.100 0.020 0.000 0.975 80 G HN 1.785 nan 8.290 nan 0.000 0.485 81 S N 0.232 115.977 115.700 0.075 0.000 2.578 81 S HA 0.547 5.017 4.470 -0.000 0.000 0.285 81 S C -0.875 173.737 174.600 0.020 0.000 1.126 81 S CA -0.982 57.240 58.200 0.037 0.000 0.878 81 S CB 1.794 64.989 63.200 -0.008 0.000 1.091 81 S HN 0.940 nan 8.310 nan 0.000 0.450 82 R N 0.523 120.985 120.500 -0.063 0.000 2.549 82 R HA 0.756 5.096 4.340 -0.000 0.000 0.267 82 R C -0.757 175.426 176.300 -0.195 0.000 1.045 82 R CA -0.336 55.606 56.100 -0.263 0.000 1.115 82 R CB 1.452 31.514 30.300 -0.398 0.000 1.121 82 R HN 0.881 nan 8.270 nan 0.000 0.543 83 S N 1.246 116.800 115.700 -0.243 0.000 2.769 83 S HA 0.379 4.849 4.470 -0.000 0.000 0.150 83 S C -0.706 173.804 174.600 -0.150 0.000 1.034 83 S CA 0.300 58.413 58.200 -0.144 0.000 1.096 83 S CB -0.262 62.886 63.200 -0.086 0.000 1.567 83 S HN 1.259 nan 8.310 nan 0.000 0.435 88 D N 2.074 122.433 120.400 -0.067 0.000 2.414 88 D HA 0.568 5.207 4.640 -0.000 0.000 0.232 88 D C -1.161 175.110 176.300 -0.048 0.000 1.070 88 D CA 0.000 54.022 54.000 0.037 0.000 0.839 88 D CB 0.569 41.386 40.800 0.029 0.000 1.079 88 D HN 0.291 nan 8.370 nan 0.000 0.521 89 Y N 0.521 120.900 120.300 0.132 0.000 2.342 89 Y HA 0.588 5.138 4.550 -0.000 0.000 0.334 89 Y C 0.571 176.688 175.900 0.361 0.000 1.067 89 Y CA -0.660 57.569 58.100 0.215 0.000 1.128 89 Y CB 1.603 40.184 38.460 0.203 0.000 1.200 89 Y HN 0.078 nan 8.280 nan 0.000 0.464 90 S N 2.789 118.733 115.700 0.407 0.000 2.546 90 S HA 0.569 5.039 4.470 -0.000 0.000 0.274 90 S C -1.659 172.815 174.600 -0.211 0.000 1.121 90 S CA -0.729 57.564 58.200 0.155 0.000 0.887 90 S CB 1.973 65.190 63.200 0.028 0.000 1.094 90 S HN 0.533 nan 8.310 nan 0.000 0.474 91 L N 2.273 123.024 121.223 -0.788 0.000 2.317 91 L HA 0.811 5.151 4.340 -0.000 0.000 0.281 91 L C -0.699 175.881 176.870 -0.484 0.000 1.024 91 L CA 0.495 54.777 54.840 -0.929 0.000 0.810 91 L CB 1.605 42.684 42.059 -1.633 0.000 1.240 91 L HN 0.682 nan 8.230 nan 0.000 0.427 92 T N 5.846 120.223 114.554 -0.296 0.000 2.916 92 T HA 0.587 4.937 4.350 -0.000 0.000 0.298 92 T C -0.622 173.953 174.700 -0.208 0.000 1.031 92 T CA -0.223 61.745 62.100 -0.219 0.000 0.993 92 T CB 1.218 69.992 68.868 -0.157 0.000 1.045 92 T HN 0.437 nan 8.240 nan 0.000 0.454 93 I N 2.760 123.180 120.570 -0.250 0.000 2.382 93 I HA 0.204 4.374 4.170 -0.000 0.000 0.285 93 I C 1.604 177.570 176.117 -0.253 0.000 1.007 93 I CA -0.651 60.435 61.300 -0.357 0.000 1.142 93 I CB 1.858 39.610 38.000 -0.413 0.000 1.289 93 I HN 0.802 nan 8.210 nan 0.000 0.453 94 S N 3.803 119.363 115.700 -0.235 0.000 2.359 94 S HA -0.107 4.363 4.470 -0.000 0.000 0.224 94 S C 0.827 175.342 174.600 -0.142 0.000 1.035 94 S CA 0.895 58.999 58.200 -0.160 0.000 1.018 94 S CB -0.242 62.877 63.200 -0.135 0.000 0.876 94 S HN 0.714 nan 8.310 nan 0.000 0.448 95 S N 0.879 116.479 115.700 -0.167 0.000 2.672 95 S HA 0.646 5.116 4.470 -0.000 0.000 0.291 95 S C -1.021 173.493 174.600 -0.144 0.000 1.145 95 S CA -0.973 57.151 58.200 -0.127 0.000 1.013 95 S CB 1.435 64.576 63.200 -0.098 0.000 1.017 95 S HN 0.288 nan 8.310 nan 0.000 0.487 96 L N 2.849 124.007 121.223 -0.108 0.000 2.367 96 L HA 0.507 4.847 4.340 -0.000 0.000 0.275 96 L C 0.160 177.001 176.870 -0.049 0.000 1.129 96 L CA 0.882 55.673 54.840 -0.082 0.000 0.839 96 L CB 0.318 42.350 42.059 -0.046 0.000 1.133 96 L HN 0.845 nan 8.230 nan 0.000 0.453 97 E N 2.061 122.247 120.200 -0.023 0.000 2.281 97 E HA 0.297 4.647 4.350 -0.000 0.000 0.262 97 E C 0.478 177.103 176.600 0.042 0.000 0.933 97 E CA -0.629 55.772 56.400 0.001 0.000 0.809 97 E CB 1.797 31.500 29.700 0.004 0.000 1.242 97 E HN 0.640 nan 8.360 nan 0.000 0.418 98 S N 0.997 116.713 115.700 0.026 0.000 2.370 98 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 98 S C 1.482 176.139 174.600 0.094 0.000 1.033 98 S CA 1.757 59.976 58.200 0.032 0.000 1.011 98 S CB -0.244 62.948 63.200 -0.014 0.000 0.852 98 S HN 0.605 nan 8.310 nan 0.000 0.457 99 E N 0.737 120.995 120.200 0.096 0.000 2.515 99 E HA -0.126 4.224 4.350 -0.000 0.000 0.201 99 E C 0.290 177.006 176.600 0.194 0.000 1.071 99 E CA 0.880 57.358 56.400 0.130 0.000 0.880 99 E CB -0.176 29.588 29.700 0.106 0.000 0.828 99 E HN 0.331 nan 8.360 nan 0.000 0.540 100 D N 0.528 121.061 120.400 0.221 0.000 2.349 100 D HA -0.001 4.639 4.640 -0.000 0.000 0.215 100 D C -0.272 176.218 176.300 0.316 0.000 1.016 100 D CA 0.019 54.204 54.000 0.308 0.000 0.870 100 D CB -0.202 40.755 40.800 0.260 0.000 0.917 100 D HN 0.183 nan 8.370 nan 0.000 0.524 101 F N 1.791 121.814 119.950 0.123 0.000 2.538 101 F HA 0.308 4.835 4.527 0.000 0.000 0.382 101 F C 0.272 176.096 175.800 0.041 0.000 1.069 101 F CA -0.235 57.818 58.000 0.088 0.000 1.138 101 F CB 0.018 39.039 39.000 0.035 0.000 1.068 101 F HN -0.051 nan 8.300 nan 0.000 0.556 102 A N 4.331 126.802 122.820 -0.582 0.000 2.457 102 A HA 0.484 4.804 4.320 -0.000 0.000 0.305 102 A C -1.849 175.364 177.584 -0.620 0.000 1.110 102 A CA -0.953 50.710 52.037 -0.624 0.000 0.616 102 A CB 0.489 19.164 19.000 -0.541 0.000 1.371 102 A HN 0.460 nan 8.150 nan 0.000 0.525 103 D N -0.227 119.815 120.400 -0.596 0.000 2.278 103 D HA 0.661 5.301 4.640 -0.000 0.000 0.245 103 D C -1.655 174.267 176.300 -0.630 0.000 1.052 103 D CA 0.506 54.218 54.000 -0.480 0.000 0.834 103 D CB 1.025 41.636 40.800 -0.314 0.000 1.194 103 D HN 0.338 nan 8.370 nan 0.000 0.481 104 Y N 1.411 121.534 120.300 -0.295 0.000 2.393 104 Y HA 0.524 5.074 4.550 -0.000 0.000 0.341 104 Y C -0.676 175.096 175.900 -0.212 0.000 0.988 104 Y CA -0.854 57.185 58.100 -0.103 0.000 1.078 104 Y CB 1.190 39.691 38.460 0.069 0.000 1.203 104 Y HN 0.292 nan 8.280 nan 0.000 0.453 105 Y N 1.238 121.756 120.300 0.363 0.000 2.425 105 Y HA 0.507 5.057 4.550 -0.000 0.000 0.344 105 Y C -0.226 175.764 175.900 0.150 0.000 0.969 105 Y CA -1.571 56.685 58.100 0.260 0.000 1.052 105 Y CB 1.540 40.120 38.460 0.201 0.000 1.215 105 Y HN 0.755 nan 8.280 nan 0.000 0.451 106 c N 3.370 121.956 118.600 -0.024 0.000 2.307 106 c HA 0.824 5.394 4.570 -0.000 0.000 0.340 106 c C -0.579 173.302 174.090 -0.348 0.000 1.275 106 c CA -0.938 54.979 56.329 -0.686 0.000 1.811 106 c CB -0.399 41.375 42.510 -1.227 0.000 2.372 106 c HN 0.787 nan 8.230 nan 0.000 0.531 107 L N 4.646 125.623 121.223 -0.409 0.000 2.322 107 L HA 0.642 4.982 4.340 -0.000 0.000 0.281 107 L C -0.242 176.405 176.870 -0.371 0.000 1.014 107 L CA -0.029 54.520 54.840 -0.485 0.000 0.815 107 L CB 1.698 43.425 42.059 -0.553 0.000 1.247 107 L HN 0.936 nan 8.230 nan 0.000 0.421 108 Q N 2.346 121.929 119.800 -0.361 0.000 2.322 108 Q HA 0.474 4.814 4.340 -0.000 0.000 0.265 108 Q C -1.230 174.660 176.000 -0.183 0.000 0.985 108 Q CA 0.002 55.636 55.803 -0.282 0.000 0.849 108 Q CB 1.107 29.652 28.738 -0.322 0.000 1.274 108 Q HN 0.777 nan 8.270 nan 0.000 0.449 109 H N -0.160 118.744 119.070 -0.276 0.000 2.386 109 H HA 0.495 5.051 4.556 -0.000 0.000 0.232 109 H C -0.961 174.213 175.328 -0.257 0.000 1.416 109 H CA -0.614 55.284 56.048 -0.250 0.000 1.285 109 H CB 0.652 30.300 29.762 -0.191 0.000 1.625 109 H HN 0.766 nan 8.280 nan 0.000 0.521 110 D N 0.877 121.065 120.400 -0.353 0.000 2.856 110 D HA 0.013 4.653 4.640 -0.000 0.000 0.283 110 D C 1.037 177.115 176.300 -0.369 0.000 1.051 110 D CA 1.310 55.103 54.000 -0.346 0.000 0.965 110 D CB 0.951 41.580 40.800 -0.284 0.000 1.201 110 D HN 0.554 nan 8.370 nan 0.000 0.474 136 P HA 0.396 nan 4.420 nan 0.000 0.278 136 P C -0.735 176.637 177.300 0.119 0.000 1.238 136 P CA -0.476 62.747 63.100 0.205 0.000 0.794 136 P CB 1.271 33.035 31.700 0.106 0.000 0.955 137 L N 1.461 122.764 121.223 0.132 0.000 2.483 137 L HA 0.183 4.523 4.340 -0.000 0.000 0.276 137 L C 0.762 177.578 176.870 -0.090 0.000 1.213 137 L CA 0.475 55.296 54.840 -0.031 0.000 0.843 137 L CB -0.187 41.842 42.059 -0.050 0.000 1.107 137 L HN 0.457 nan 8.230 nan 0.000 0.487 138 T N 1.415 115.853 114.554 -0.194 0.000 2.893 138 T HA 0.619 4.968 4.350 -0.000 0.000 0.291 138 T C -0.701 173.821 174.700 -0.297 0.000 1.028 138 T CA -0.446 61.565 62.100 -0.148 0.000 0.995 138 T CB 1.510 70.332 68.868 -0.076 0.000 1.051 138 T HN 0.118 nan 8.240 nan 0.000 0.470 139 F N 0.471 120.389 119.950 -0.053 0.000 2.507 139 F HA 0.667 5.194 4.527 -0.000 0.000 0.327 139 F C 1.130 176.929 175.800 -0.003 0.000 1.068 139 F CA -0.655 57.317 58.000 -0.047 0.000 0.965 139 F CB 1.459 40.415 39.000 -0.073 0.000 1.192 139 F HN 0.740 nan 8.300 nan 0.000 0.476 140 G N 0.041 108.979 108.800 0.230 0.000 2.580 140 G HA2 0.380 4.339 3.960 -0.000 0.000 0.278 140 G HA3 0.380 4.339 3.960 -0.000 0.000 0.278 140 G C 0.982 176.045 174.900 0.272 0.000 1.212 140 G CA -0.275 44.929 45.100 0.174 0.000 0.939 140 G HN 0.924 nan 8.290 nan 0.000 0.513 141 G N -1.288 107.630 108.800 0.196 0.000 2.535 141 G HA2 0.424 4.384 3.960 -0.000 0.000 0.218 141 G HA3 0.424 4.384 3.960 -0.000 0.000 0.218 141 G C 1.064 176.111 174.900 0.245 0.000 1.122 141 G CA 1.058 46.278 45.100 0.201 0.000 0.769 141 G HN 2.017 nan 8.290 nan 0.000 0.549 142 G N -2.245 106.655 108.800 0.168 0.000 2.707 142 G HA2 0.184 4.144 3.960 -0.000 0.000 0.686 142 G HA3 0.184 4.144 3.960 -0.000 0.000 0.686 142 G C -0.602 174.219 174.900 -0.132 0.000 1.315 142 G CA -0.349 44.599 45.100 -0.253 0.000 0.832 142 G HN 0.723 nan 8.290 nan 0.000 0.573 143 T N 0.726 115.169 114.554 -0.185 0.000 2.928 143 T HA 0.537 4.887 4.350 -0.000 0.000 0.296 143 T C -0.083 174.580 174.700 -0.062 0.000 1.000 143 T CA -0.614 61.467 62.100 -0.031 0.000 0.989 143 T CB 1.770 70.684 68.868 0.077 0.000 1.005 143 T HN 0.716 nan 8.240 nan 0.000 0.442 144 K N 3.512 123.887 120.400 -0.042 0.000 2.268 144 K HA 0.432 4.752 4.320 -0.000 0.000 0.276 144 K C -0.817 175.779 176.600 -0.007 0.000 1.080 144 K CA -0.762 55.486 56.287 -0.065 0.000 0.910 144 K CB 0.353 32.833 32.500 -0.034 0.000 1.163 144 K HN 0.323 nan 8.250 nan 0.000 0.465 145 L N 4.941 126.151 121.223 -0.021 0.000 2.268 145 L HA 0.267 4.607 4.340 -0.000 0.000 0.289 145 L C -0.803 176.127 176.870 0.100 0.000 1.064 145 L CA 0.254 55.136 54.840 0.069 0.000 0.824 145 L CB 0.709 42.888 42.059 0.199 0.000 1.202 145 L HN 0.617 nan 8.230 nan 0.000 0.433 146 E N 4.658 124.991 120.200 0.223 0.000 2.248 146 E HA 0.457 4.807 4.350 -0.000 0.000 0.272 146 E C -0.859 175.924 176.600 0.306 0.000 1.008 146 E CA -0.764 55.882 56.400 0.410 0.000 0.856 146 E CB 1.740 31.644 29.700 0.340 0.000 1.120 146 E HN 0.378 nan 8.360 nan 0.000 0.397 147 I N 2.498 123.237 120.570 0.281 0.000 2.330 147 I HA 0.200 4.369 4.170 -0.000 0.000 0.289 147 I C 0.203 176.368 176.117 0.080 0.000 1.001 147 I CA -0.623 60.758 61.300 0.135 0.000 1.193 147 I CB 0.773 38.809 38.000 0.061 0.000 1.345 147 I HN 0.354 nan 8.210 nan 0.000 0.461 148 K N 6.041 126.479 120.400 0.063 0.000 2.401 148 K HA 0.272 4.592 4.320 -0.000 0.000 0.278 148 K C 0.175 176.679 176.600 -0.160 0.000 1.018 148 K CA -0.009 56.300 56.287 0.037 0.000 0.981 148 K CB 1.354 33.882 32.500 0.045 0.000 0.933 148 K HN 0.527 nan 8.250 nan 0.000 0.477 154 V N 3.942 123.923 119.914 0.112 0.000 2.625 154 V HA 0.501 4.621 4.120 -0.000 0.000 0.305 154 V C 0.367 176.592 176.094 0.218 0.000 1.055 154 V CA 1.360 63.819 62.300 0.265 0.000 1.209 154 V CB -0.031 31.907 31.823 0.192 0.000 0.877 154 V HN 1.161 nan 8.190 nan 0.000 0.489 155 A N 6.603 129.621 122.820 0.330 0.000 2.359 155 A HA 0.879 5.198 4.320 -0.000 0.000 0.303 155 A C -0.091 177.677 177.584 0.306 0.000 1.066 155 A CA -0.142 52.042 52.037 0.246 0.000 0.730 155 A CB 1.530 20.641 19.000 0.185 0.000 1.211 155 A HN 1.836 nan 8.150 nan 0.000 0.439 156 A N 4.019 126.963 122.820 0.206 0.000 2.354 156 A HA 0.741 5.060 4.320 -0.000 0.000 0.269 156 A C -2.238 175.385 177.584 0.064 0.000 1.109 156 A CA -1.331 50.800 52.037 0.157 0.000 0.800 156 A CB -0.157 18.906 19.000 0.105 0.000 1.045 156 A HN 0.620 nan 8.150 nan 0.000 0.489 157 P HA 0.247 nan 4.420 nan 0.000 0.282 157 P C -0.604 176.634 177.300 -0.103 0.000 1.249 157 P CA -0.237 62.820 63.100 -0.072 0.000 0.806 157 P CB 1.222 32.697 31.700 -0.375 0.000 0.984 158 S N 0.940 116.594 115.700 -0.077 0.000 2.475 158 S HA 0.343 4.812 4.470 -0.000 0.000 0.281 158 S C 0.153 174.529 174.600 -0.372 0.000 1.198 158 S CA -0.565 57.495 58.200 -0.234 0.000 1.063 158 S CB 0.566 63.674 63.200 -0.153 0.000 0.972 158 S HN 0.212 nan 8.310 nan 0.000 0.486 159 V N 4.433 124.034 119.914 -0.522 0.000 2.483 159 V HA 0.604 4.724 4.120 -0.000 0.000 0.295 159 V C -0.833 174.874 176.094 -0.644 0.000 1.035 159 V CA -0.576 61.464 62.300 -0.433 0.000 0.896 159 V CB 0.687 32.343 31.823 -0.279 0.000 0.986 159 V HN 0.740 nan 8.190 nan 0.000 0.447 160 F N 3.796 123.693 119.950 -0.087 0.000 2.576 160 F HA 0.692 5.219 4.527 -0.000 0.000 0.313 160 F C -0.238 175.410 175.800 -0.254 0.000 1.078 160 F CA -0.745 57.129 58.000 -0.211 0.000 0.921 160 F CB 2.025 40.861 39.000 -0.274 0.000 1.232 160 F HN 0.307 nan 8.300 nan 0.000 0.459 161 I N 2.200 122.668 120.570 -0.169 0.000 2.545 161 I HA 0.534 4.704 4.170 -0.000 0.000 0.292 161 I C -1.751 174.177 176.117 -0.315 0.000 1.040 161 I CA -0.627 60.633 61.300 -0.067 0.000 1.068 161 I CB 1.319 39.417 38.000 0.163 0.000 1.251 161 I HN 0.415 nan 8.210 nan 0.000 0.424 162 F N 7.598 127.611 119.950 0.105 0.000 2.449 162 F HA 0.564 5.091 4.527 0.000 0.000 0.342 162 F C -2.307 173.380 175.800 -0.188 0.000 1.127 162 F CA -2.204 55.764 58.000 -0.054 0.000 0.975 162 F CB 1.264 40.249 39.000 -0.025 0.000 1.146 162 F HN 0.237 nan 8.300 nan 0.000 0.444 163 P HA 0.282 nan 4.420 nan 0.000 0.276 163 P C -2.594 174.551 177.300 -0.257 0.000 1.252 163 P CA -1.395 61.375 63.100 -0.549 0.000 0.802 163 P CB 0.279 31.471 31.700 -0.846 0.000 1.035 164 P HA 0.074 nan 4.420 nan 0.000 0.271 164 P C -0.286 176.909 177.300 -0.175 0.000 1.218 164 P CA -0.008 62.913 63.100 -0.298 0.000 0.780 164 P CB 0.207 31.586 31.700 -0.536 0.000 0.901 165 S N 0.892 116.517 115.700 -0.125 0.000 2.592 165 S HA 0.119 4.589 4.470 -0.000 0.000 0.271 165 S C 0.653 175.222 174.600 -0.052 0.000 1.326 165 S CA -0.386 57.770 58.200 -0.074 0.000 1.024 165 S CB 0.562 63.721 63.200 -0.068 0.000 0.921 165 S HN 0.318 nan 8.310 nan 0.000 0.527 166 D N 1.579 121.967 120.400 -0.020 0.000 2.144 166 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 166 D C 1.651 177.947 176.300 -0.007 0.000 0.978 166 D CA 1.340 55.342 54.000 0.003 0.000 0.833 166 D CB -0.405 40.405 40.800 0.017 0.000 0.961 166 D HN 0.792 nan 8.370 nan 0.000 0.470 167 E N 0.343 120.532 120.200 -0.018 0.000 2.273 167 E HA -0.195 4.155 4.350 -0.000 0.000 0.198 167 E C 1.903 178.487 176.600 -0.026 0.000 1.002 167 E CA 0.839 57.227 56.400 -0.020 0.000 0.828 167 E CB -0.023 29.661 29.700 -0.025 0.000 0.747 167 E HN 0.344 nan 8.360 nan 0.000 0.491 168 Q N -0.162 119.615 119.800 -0.039 0.000 2.349 168 Q HA 0.031 4.371 4.340 -0.000 0.000 0.209 168 Q C 2.029 178.006 176.000 -0.039 0.000 0.920 168 Q CA 0.074 55.848 55.803 -0.048 0.000 0.901 168 Q CB 0.241 28.934 28.738 -0.076 0.000 1.021 168 Q HN 0.308 nan 8.270 nan 0.000 0.519 169 L N 1.070 122.276 121.223 -0.029 0.000 2.012 169 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 169 L C 1.247 178.128 176.870 0.018 0.000 1.073 169 L CA 1.213 56.057 54.840 0.006 0.000 0.748 169 L CB -0.357 41.733 42.059 0.052 0.000 0.891 169 L HN 0.104 nan 8.230 nan 0.000 0.431 175 G N 1.526 110.328 108.800 0.002 0.000 2.184 175 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.206 175 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.206 175 G C 0.038 174.941 174.900 0.006 0.000 0.995 175 G CA 0.322 45.427 45.100 0.009 0.000 0.651 175 G HN 1.070 nan 8.290 nan 0.000 0.511 176 T N -1.756 112.790 114.554 -0.014 0.000 2.901 176 T HA 0.898 5.248 4.350 -0.000 0.000 0.293 176 T C -0.482 174.171 174.700 -0.077 0.000 1.084 176 T CA -0.003 62.077 62.100 -0.034 0.000 1.008 176 T CB 2.414 71.255 68.868 -0.044 0.000 1.170 176 T HN 1.792 nan 8.240 nan 0.000 0.509 177 A N 0.960 123.704 122.820 -0.127 0.000 2.385 177 A HA 0.706 5.026 4.320 -0.000 0.000 0.290 177 A C -0.390 177.028 177.584 -0.276 0.000 1.094 177 A CA -0.760 51.115 52.037 -0.269 0.000 0.729 177 A CB 1.369 20.086 19.000 -0.471 0.000 1.194 177 A HN 0.674 nan 8.150 nan 0.000 0.442 178 S N 1.419 116.966 115.700 -0.256 0.000 2.448 178 S HA 0.476 4.946 4.470 -0.000 0.000 0.320 178 S C -0.155 174.304 174.600 -0.234 0.000 1.071 178 S CA -0.381 57.689 58.200 -0.217 0.000 1.113 178 S CB 0.878 63.991 63.200 -0.144 0.000 0.972 178 S HN 0.611 nan 8.310 nan 0.000 0.465 179 V N 4.767 124.510 119.914 -0.286 0.000 2.383 179 V HA 0.407 4.527 4.120 -0.000 0.000 0.275 179 V C 0.027 176.119 176.094 -0.004 0.000 1.036 179 V CA -0.643 61.542 62.300 -0.192 0.000 0.889 179 V CB 1.241 32.866 31.823 -0.330 0.000 0.985 179 V HN 0.584 nan 8.190 nan 0.000 0.459 180 V N 4.111 124.171 119.914 0.243 0.000 2.483 180 V HA 0.380 4.500 4.120 -0.000 0.000 0.295 180 V C -0.065 176.408 176.094 0.631 0.000 1.035 180 V CA -0.463 62.079 62.300 0.402 0.000 0.896 180 V CB 1.754 33.715 31.823 0.230 0.000 0.986 180 V HN 1.009 nan 8.190 nan 0.000 0.447 181 c N 7.079 126.033 118.600 0.590 0.000 2.301 181 c HA 0.717 5.287 4.570 -0.000 0.000 0.323 181 c C -0.502 173.759 174.090 0.286 0.000 1.265 181 c CA -0.645 55.892 56.329 0.346 0.000 1.503 181 c CB 0.142 42.651 42.510 -0.001 0.000 2.195 181 c HN 0.822 nan 8.230 nan 0.000 0.477 182 L N 6.768 128.194 121.223 0.338 0.000 2.282 182 L HA 0.701 5.041 4.340 -0.000 0.000 0.288 182 L C -0.964 176.040 176.870 0.224 0.000 1.033 182 L CA -0.058 54.989 54.840 0.345 0.000 0.807 182 L CB 1.232 43.622 42.059 0.552 0.000 1.209 182 L HN 0.588 nan 8.230 nan 0.000 0.423 183 L N 5.550 126.876 121.223 0.172 0.000 2.313 183 L HA 0.470 4.810 4.340 -0.000 0.000 0.273 183 L C -0.288 176.744 176.870 0.271 0.000 1.028 183 L CA -0.053 54.830 54.840 0.072 0.000 0.871 183 L CB 0.550 42.528 42.059 -0.135 0.000 1.242 183 L HN 0.585 nan 8.230 nan 0.000 0.434 184 N N 3.080 121.938 118.700 0.263 0.000 2.479 184 N HA 0.251 4.991 4.740 -0.000 0.000 0.285 184 N C -0.418 175.256 175.510 0.273 0.000 1.075 184 N CA -0.104 53.124 53.050 0.297 0.000 0.967 184 N CB 0.623 39.318 38.487 0.346 0.000 1.137 184 N HN 0.355 nan 8.380 nan 0.000 0.472 185 N N 1.908 120.736 118.700 0.213 0.000 2.584 185 N HA -0.239 4.501 4.740 -0.000 0.000 0.291 185 N C -1.158 174.460 175.510 0.180 0.000 1.203 185 N CA 0.957 54.075 53.050 0.114 0.000 0.735 185 N CB -1.294 37.240 38.487 0.079 0.000 0.936 185 N HN 0.463 nan 8.380 nan 0.000 0.549 186 F N -0.620 119.347 119.950 0.028 0.000 2.675 186 F HA 0.856 5.383 4.527 0.000 0.000 0.324 186 F C -0.839 175.082 175.800 0.202 0.000 1.106 186 F CA -1.407 56.598 58.000 0.009 0.000 0.970 186 F CB 1.374 40.204 39.000 -0.284 0.000 1.385 186 F HN 0.091 nan 8.300 nan 0.000 0.489 187 Y N 1.498 121.997 120.300 0.333 0.000 2.474 187 Y HA 0.534 5.084 4.550 -0.000 0.000 0.326 187 Y C -3.126 173.099 175.900 0.541 0.000 1.160 187 Y CA -2.167 56.137 58.100 0.341 0.000 1.056 187 Y CB 2.248 40.775 38.460 0.110 0.000 1.330 187 Y HN 0.549 nan 8.280 nan 0.000 0.447 192 E N 1.131 121.356 120.200 0.041 0.000 2.481 192 E HA 0.360 4.710 4.350 -0.000 0.000 0.263 192 E C -0.715 175.995 176.600 0.185 0.000 0.992 192 E CA 1.125 57.566 56.400 0.068 0.000 0.938 192 E CB 1.052 30.750 29.700 -0.004 0.000 0.933 192 E HN 0.389 nan 8.360 nan 0.000 0.453 193 A N 2.877 125.747 122.820 0.082 0.000 2.599 193 A HA 0.525 4.845 4.320 -0.000 0.000 0.294 193 A C -1.314 176.250 177.584 -0.032 0.000 1.055 193 A CA -0.866 51.180 52.037 0.015 0.000 0.683 193 A CB 1.373 20.269 19.000 -0.173 0.000 1.278 193 A HN 0.420 nan 8.150 nan 0.000 0.412 194 K N 2.020 122.384 120.400 -0.059 0.000 2.575 194 K HA 0.577 4.897 4.320 -0.000 0.000 0.236 194 K C -1.473 175.070 176.600 -0.094 0.000 0.976 194 K CA -0.316 55.937 56.287 -0.057 0.000 0.985 194 K CB 1.172 33.646 32.500 -0.044 0.000 1.198 194 K HN 0.515 nan 8.250 nan 0.000 0.464 195 V N 4.444 124.298 119.914 -0.100 0.000 2.407 195 V HA 0.276 4.396 4.120 -0.000 0.000 0.278 195 V C -0.265 175.738 176.094 -0.152 0.000 1.037 195 V CA -0.492 61.707 62.300 -0.169 0.000 0.900 195 V CB 1.314 33.031 31.823 -0.176 0.000 0.983 195 V HN 0.739 nan 8.190 nan 0.000 0.459 196 Q N 3.144 122.817 119.800 -0.212 0.000 2.356 196 Q HA 0.439 4.779 4.340 -0.000 0.000 0.270 196 Q C -1.551 174.335 176.000 -0.189 0.000 1.058 196 Q CA -0.508 55.225 55.803 -0.117 0.000 0.802 196 Q CB 2.768 31.472 28.738 -0.056 0.000 1.303 196 Q HN 0.728 nan 8.270 nan 0.000 0.444 197 W N 1.822 123.133 121.300 0.019 0.000 2.469 197 W HA 0.443 5.103 4.660 -0.000 0.000 0.320 197 W C -0.048 176.476 176.519 0.008 0.000 1.086 197 W CA -0.420 56.945 57.345 0.034 0.000 1.211 197 W CB 1.291 30.785 29.460 0.057 0.000 1.298 197 W HN 0.205 nan 8.180 nan 0.000 0.525 198 K N 2.705 123.279 120.400 0.289 0.000 2.613 198 K HA 0.396 4.716 4.320 -0.000 0.000 0.248 198 K C -1.391 175.238 176.600 0.048 0.000 0.959 198 K CA -0.682 55.673 56.287 0.114 0.000 0.855 198 K CB 1.808 34.328 32.500 0.033 0.000 1.143 198 K HN 0.172 nan 8.250 nan 0.000 0.437 199 V N 3.766 123.643 119.914 -0.063 0.000 2.348 199 V HA 0.094 4.214 4.120 -0.000 0.000 0.270 199 V C 0.003 175.905 176.094 -0.320 0.000 1.037 199 V CA -0.440 61.673 62.300 -0.311 0.000 0.872 199 V CB 0.986 32.584 31.823 -0.375 0.000 1.002 199 V HN 0.863 nan 8.190 nan 0.000 0.464 200 D N 4.499 124.719 120.400 -0.300 0.000 2.699 200 D HA -0.211 4.429 4.640 -0.000 0.000 0.239 200 D C 1.048 177.287 176.300 -0.101 0.000 1.136 200 D CA 1.250 55.154 54.000 -0.160 0.000 0.668 200 D CB -0.951 39.819 40.800 -0.049 0.000 1.060 200 D HN 0.936 nan 8.370 nan 0.000 0.429 201 N N -2.068 116.577 118.700 -0.093 0.000 2.778 201 N HA -0.269 4.471 4.740 -0.000 0.000 0.249 201 N C -0.424 175.059 175.510 -0.045 0.000 1.069 201 N CA 1.415 54.431 53.050 -0.055 0.000 0.831 201 N CB -0.919 37.542 38.487 -0.043 0.000 1.142 201 N HN 0.600 nan 8.380 nan 0.000 0.573 202 A N 0.708 123.489 122.820 -0.066 0.000 2.269 202 A HA 0.536 4.856 4.320 -0.000 0.000 0.302 202 A C 0.753 178.322 177.584 -0.026 0.000 1.266 202 A CA -0.509 51.497 52.037 -0.052 0.000 0.894 202 A CB 0.399 19.347 19.000 -0.088 0.000 1.147 202 A HN 0.385 nan 8.150 nan 0.000 0.537 207 S N -1.660 114.075 115.700 0.058 0.000 2.558 207 S HA 0.559 5.029 4.470 -0.000 0.000 0.277 207 S C 0.343 174.965 174.600 0.037 0.000 1.143 207 S CA 1.077 59.308 58.200 0.051 0.000 0.865 207 S CB 1.177 64.399 63.200 0.037 0.000 1.102 207 S HN 1.469 nan 8.310 nan 0.000 0.454 208 G N 3.113 111.935 108.800 0.038 0.000 2.216 208 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.269 208 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.269 208 G C 0.238 175.148 174.900 0.017 0.000 0.981 208 G CA 0.978 46.094 45.100 0.026 0.000 0.658 208 G HN 1.429 nan 8.290 nan 0.000 0.539 209 N N -0.511 118.196 118.700 0.012 0.000 2.416 209 N HA 0.367 5.107 4.740 -0.000 0.000 0.267 209 N C -0.104 175.377 175.510 -0.048 0.000 1.294 209 N CA 0.593 53.632 53.050 -0.019 0.000 0.891 209 N CB 0.226 38.694 38.487 -0.032 0.000 1.238 209 N HN 0.989 nan 8.380 nan 0.000 0.508 210 S N -0.594 115.105 115.700 -0.000 0.000 2.543 210 S HA 0.465 4.935 4.470 -0.000 0.000 0.274 210 S C -1.386 173.255 174.600 0.069 0.000 1.149 210 S CA -0.928 57.282 58.200 0.016 0.000 0.866 210 S CB 1.886 65.123 63.200 0.061 0.000 1.111 210 S HN 0.340 nan 8.310 nan 0.000 0.457 211 Q N 1.064 120.907 119.800 0.071 0.000 2.397 211 Q HA 0.704 5.043 4.340 -0.000 0.000 0.275 211 Q C -1.350 174.709 176.000 0.098 0.000 1.090 211 Q CA -0.948 54.898 55.803 0.073 0.000 0.809 211 Q CB 2.225 30.988 28.738 0.043 0.000 1.362 211 Q HN 0.744 nan 8.270 nan 0.000 0.431 212 E N 0.699 120.954 120.200 0.091 0.000 2.221 212 E HA 0.588 4.938 4.350 -0.000 0.000 0.268 212 E C -1.241 175.404 176.600 0.076 0.000 0.933 212 E CA -0.842 55.616 56.400 0.097 0.000 0.809 212 E CB 2.256 32.012 29.700 0.092 0.000 1.190 212 E HN 0.508 nan 8.360 nan 0.000 0.406 213 S N 0.948 116.698 115.700 0.083 0.000 2.547 213 S HA 0.517 4.987 4.470 -0.000 0.000 0.281 213 S C -1.392 173.259 174.600 0.085 0.000 1.118 213 S CA -0.631 57.611 58.200 0.071 0.000 0.947 213 S CB 1.218 64.455 63.200 0.062 0.000 1.053 213 S HN 0.247 nan 8.310 nan 0.000 0.482 214 V N 3.695 123.651 119.914 0.071 0.000 2.656 214 V HA 0.571 4.691 4.120 -0.000 0.000 0.307 214 V C 0.479 176.619 176.094 0.078 0.000 1.051 214 V CA -0.879 61.467 62.300 0.077 0.000 0.893 214 V CB 1.825 33.665 31.823 0.029 0.000 0.999 214 V HN 0.998 nan 8.190 nan 0.000 0.426 215 T N 0.909 115.519 114.554 0.094 0.000 2.849 215 T HA 0.486 4.836 4.350 -0.000 0.000 0.284 215 T C -0.004 174.781 174.700 0.143 0.000 1.004 215 T CA -0.633 61.523 62.100 0.094 0.000 1.021 215 T CB 1.196 70.103 68.868 0.066 0.000 1.013 215 T HN 0.669 nan 8.240 nan 0.000 0.527 216 E N 0.615 120.898 120.200 0.138 0.000 2.376 216 E HA 0.104 4.454 4.350 -0.000 0.000 0.254 216 E C 0.236 176.801 176.600 -0.058 0.000 1.213 216 E CA -0.598 55.914 56.400 0.187 0.000 0.945 216 E CB 0.493 30.384 29.700 0.319 0.000 1.057 216 E HN 0.601 nan 8.360 nan 0.000 0.479 217 Q N 1.323 120.830 119.800 -0.488 0.000 2.286 217 Q HA -0.062 4.278 4.340 -0.000 0.000 0.290 217 Q C -0.674 174.922 176.000 -0.673 0.000 1.049 217 Q CA 0.392 55.603 55.803 -0.986 0.000 0.923 217 Q CB 0.295 28.072 28.738 -1.602 0.000 1.183 217 Q HN 0.347 nan 8.270 nan 0.000 0.383 218 D N 0.423 120.554 120.400 -0.449 0.000 2.424 218 D HA -0.044 4.596 4.640 -0.000 0.000 0.244 218 D C 0.930 177.121 176.300 -0.182 0.000 1.134 218 D CA 0.321 54.181 54.000 -0.233 0.000 0.881 218 D CB 0.853 41.548 40.800 -0.176 0.000 1.191 218 D HN 0.505 nan 8.370 nan 0.000 0.445 219 S N 2.912 118.576 115.700 -0.060 0.000 2.474 219 S HA -0.139 4.331 4.470 -0.000 0.000 0.235 219 S C 1.279 175.873 174.600 -0.010 0.000 0.997 219 S CA 0.830 59.036 58.200 0.009 0.000 0.949 219 S CB -0.021 63.210 63.200 0.052 0.000 0.766 219 S HN 0.499 nan 8.310 nan 0.000 0.517 220 K N 0.991 121.368 120.400 -0.038 0.000 2.240 220 K HA 0.138 4.458 4.320 -0.000 0.000 0.202 220 K C 0.211 176.776 176.600 -0.058 0.000 1.053 220 K CA 0.827 57.094 56.287 -0.033 0.000 0.973 220 K CB 0.034 32.521 32.500 -0.022 0.000 0.924 220 K HN 0.601 nan 8.250 nan 0.000 0.477 228 T N -0.276 114.062 114.554 -0.360 0.000 2.849 228 T HA 0.788 5.138 4.350 -0.000 0.000 0.276 228 T C -0.568 173.776 174.700 -0.592 0.000 0.971 228 T CA -0.355 61.523 62.100 -0.370 0.000 0.949 228 T CB 0.809 69.575 68.868 -0.170 0.000 1.093 228 T HN 0.130 nan 8.240 nan 0.000 0.545 229 Y N -0.966 119.057 120.300 -0.460 0.000 2.562 229 Y HA 0.662 5.212 4.550 -0.000 0.000 0.343 229 Y C 0.333 175.852 175.900 -0.636 0.000 1.025 229 Y CA -0.994 56.752 58.100 -0.590 0.000 1.082 229 Y CB 2.522 40.493 38.460 -0.815 0.000 1.264 229 Y HN 0.726 nan 8.280 nan 0.000 0.478 230 S N 2.079 117.734 115.700 -0.075 0.000 2.548 230 S HA 0.742 5.212 4.470 -0.000 0.000 0.286 230 S C -1.698 173.056 174.600 0.257 0.000 1.098 230 S CA -0.761 57.535 58.200 0.159 0.000 0.930 230 S CB 1.717 64.997 63.200 0.133 0.000 1.070 230 S HN 0.586 nan 8.310 nan 0.000 0.480 231 L N 2.570 124.025 121.223 0.387 0.000 2.455 231 L HA 0.741 5.081 4.340 -0.000 0.000 0.264 231 L C -0.881 176.110 176.870 0.202 0.000 0.968 231 L CA -0.274 54.731 54.840 0.275 0.000 0.827 231 L CB 1.942 44.198 42.059 0.328 0.000 1.317 231 L HN 0.770 nan 8.230 nan 0.000 0.407 232 S N 2.072 117.870 115.700 0.164 0.000 2.482 232 S HA 0.659 5.129 4.470 -0.000 0.000 0.303 232 S C -0.638 174.067 174.600 0.175 0.000 1.091 232 S CA -0.596 57.706 58.200 0.171 0.000 1.057 232 S CB 1.803 65.089 63.200 0.142 0.000 1.031 232 S HN 0.620 nan 8.310 nan 0.000 0.485 233 S N 2.194 118.037 115.700 0.238 0.000 2.566 233 S HA 0.564 5.034 4.470 -0.000 0.000 0.324 233 S C -0.791 174.076 174.600 0.445 0.000 1.081 233 S CA -0.484 57.913 58.200 0.328 0.000 1.105 233 S CB 0.488 63.903 63.200 0.358 0.000 0.981 233 S HN 0.792 nan 8.310 nan 0.000 0.464 234 T N 5.815 120.523 114.554 0.257 0.000 2.770 234 T HA 0.361 4.711 4.350 -0.000 0.000 0.297 234 T C -0.498 174.162 174.700 -0.068 0.000 0.997 234 T CA -0.376 61.792 62.100 0.113 0.000 0.949 234 T CB 0.684 69.576 68.868 0.041 0.000 0.941 234 T HN 0.555 nan 8.240 nan 0.000 0.457 235 L N 5.398 126.388 121.223 -0.388 0.000 2.260 235 L HA 0.492 4.832 4.340 -0.000 0.000 0.289 235 L C 0.370 177.006 176.870 -0.390 0.000 1.057 235 L CA -0.024 54.429 54.840 -0.644 0.000 0.811 235 L CB 0.403 41.573 42.059 -1.481 0.000 1.184 235 L HN 0.695 nan 8.230 nan 0.000 0.429 236 T N 4.139 118.552 114.554 -0.235 0.000 2.794 236 T HA 0.757 5.107 4.350 -0.000 0.000 0.280 236 T C -0.215 174.412 174.700 -0.121 0.000 0.987 236 T CA -0.715 61.287 62.100 -0.163 0.000 0.993 236 T CB 1.078 69.883 68.868 -0.104 0.000 0.939 236 T HN 0.520 nan 8.240 nan 0.000 0.449 237 L N 1.625 122.787 121.223 -0.101 0.000 2.403 237 L HA 0.652 4.992 4.340 -0.000 0.000 0.253 237 L C 0.331 177.197 176.870 -0.006 0.000 1.045 237 L CA -1.386 53.436 54.840 -0.029 0.000 0.845 237 L CB 2.445 44.519 42.059 0.026 0.000 1.447 237 L HN 0.887 nan 8.230 nan 0.000 0.411 238 S N -0.950 114.771 115.700 0.035 0.000 2.601 238 S HA 0.178 4.647 4.470 -0.000 0.000 0.271 238 S C 0.706 175.357 174.600 0.085 0.000 1.305 238 S CA -0.562 57.663 58.200 0.042 0.000 1.022 238 S CB 1.541 64.768 63.200 0.044 0.000 0.940 238 S HN 0.741 nan 8.310 nan 0.000 0.525 239 K N 1.208 121.654 120.400 0.076 0.000 2.218 239 K HA -0.185 4.135 4.320 -0.000 0.000 0.205 239 K C 1.940 178.627 176.600 0.144 0.000 1.046 239 K CA 1.368 57.730 56.287 0.125 0.000 0.933 239 K CB -0.807 31.744 32.500 0.086 0.000 0.728 239 K HN 0.751 nan 8.250 nan 0.000 0.454 240 A N 2.073 124.953 122.820 0.100 0.000 1.827 240 A HA -0.230 4.090 4.320 -0.000 0.000 0.215 240 A C 1.709 179.360 177.584 0.113 0.000 1.212 240 A CA 2.032 54.118 52.037 0.082 0.000 0.624 240 A CB -1.029 18.006 19.000 0.059 0.000 0.853 240 A HN 0.459 nan 8.150 nan 0.000 0.450 241 D N -1.256 119.228 120.400 0.140 0.000 2.157 241 D HA -0.175 4.465 4.640 -0.000 0.000 0.191 241 D C 1.080 177.572 176.300 0.320 0.000 1.004 241 D CA 1.505 55.633 54.000 0.214 0.000 0.854 241 D CB -0.779 40.142 40.800 0.202 0.000 0.936 241 D HN 0.498 nan 8.370 nan 0.000 0.446 246 K N 0.611 120.973 120.400 -0.063 0.000 2.001 246 K HA 0.004 4.324 4.320 -0.000 0.000 0.208 246 K C 1.078 177.492 176.600 -0.310 0.000 1.048 246 K CA 1.013 57.174 56.287 -0.210 0.000 0.932 246 K CB -0.067 32.243 32.500 -0.316 0.000 0.715 246 K HN 0.187 nan 8.250 nan 0.000 0.437 247 H N -0.191 118.839 119.070 -0.067 0.000 2.505 247 H HA 0.137 4.693 4.556 -0.000 0.000 0.358 247 H C 0.905 176.116 175.328 -0.196 0.000 1.304 247 H CA 0.194 56.152 56.048 -0.150 0.000 1.393 247 H CB 1.737 31.363 29.762 -0.226 0.000 1.591 247 H HN 0.000 nan 8.280 nan 0.000 0.595 248 K N 0.232 120.553 120.400 -0.133 0.000 2.412 248 K HA 0.142 4.462 4.320 -0.000 0.000 0.201 248 K C -0.155 176.268 176.600 -0.294 0.000 1.275 248 K CA 0.146 56.340 56.287 -0.155 0.000 0.910 248 K CB 0.807 33.255 32.500 -0.087 0.000 1.346 248 K HN 0.194 nan 8.250 nan 0.000 0.490 249 V N 3.415 123.123 119.914 -0.343 0.000 2.397 249 V HA 0.090 4.210 4.120 -0.000 0.000 0.262 249 V C -1.062 174.702 176.094 -0.551 0.000 1.047 249 V CA 0.068 62.163 62.300 -0.341 0.000 1.003 249 V CB -0.167 31.538 31.823 -0.197 0.000 1.037 249 V HN 0.138 nan 8.190 nan 0.000 0.480 250 Y N 3.646 123.754 120.300 -0.320 0.000 2.356 250 Y HA 0.692 5.242 4.550 -0.000 0.000 0.334 250 Y C 0.369 176.223 175.900 -0.076 0.000 0.958 250 Y CA -0.463 57.493 58.100 -0.241 0.000 1.196 250 Y CB 1.747 39.860 38.460 -0.577 0.000 1.137 250 Y HN 0.659 nan 8.280 nan 0.000 0.485 251 A N 2.219 125.158 122.820 0.198 0.000 2.371 251 A HA 0.651 4.970 4.320 -0.000 0.000 0.311 251 A C -1.347 176.252 177.584 0.025 0.000 1.068 251 A CA -0.714 51.388 52.037 0.109 0.000 0.744 251 A CB 0.982 19.988 19.000 0.011 0.000 1.239 251 A HN 0.798 nan 8.150 nan 0.000 0.435 252 c N 1.911 120.400 118.600 -0.185 0.000 2.303 252 c HA 0.707 5.277 4.570 -0.000 0.000 0.326 252 c C -0.077 173.810 174.090 -0.339 0.000 1.285 252 c CA -0.284 55.708 56.329 -0.561 0.000 1.675 252 c CB -0.066 42.053 42.510 -0.652 0.000 2.289 252 c HN 0.893 nan 8.230 nan 0.000 0.512 253 E N 4.918 124.918 120.200 -0.333 0.000 2.141 253 E HA 0.520 4.870 4.350 -0.000 0.000 0.259 253 E C -1.137 175.338 176.600 -0.208 0.000 0.883 253 E CA -0.333 55.940 56.400 -0.212 0.000 0.744 253 E CB 1.217 30.833 29.700 -0.140 0.000 1.150 253 E HN 0.649 nan 8.360 nan 0.000 0.420 254 V N 3.637 123.435 119.914 -0.193 0.000 2.509 254 V HA 0.375 4.495 4.120 -0.000 0.000 0.284 254 V C 0.084 176.101 176.094 -0.129 0.000 1.047 254 V CA -0.332 61.858 62.300 -0.184 0.000 0.952 254 V CB 1.683 33.376 31.823 -0.218 0.000 0.988 254 V HN 0.701 nan 8.190 nan 0.000 0.469 255 T N 3.863 118.353 114.554 -0.107 0.000 2.949 255 T HA 0.525 4.875 4.350 -0.000 0.000 0.300 255 T C -1.038 173.655 174.700 -0.013 0.000 0.988 255 T CA -0.391 61.674 62.100 -0.059 0.000 0.993 255 T CB 0.774 69.607 68.868 -0.058 0.000 0.984 255 T HN 0.897 nan 8.240 nan 0.000 0.442 256 H N 1.157 120.154 119.070 -0.122 0.000 2.946 256 H HA 0.452 5.008 4.556 -0.000 0.000 0.365 256 H C 0.972 176.272 175.328 -0.047 0.000 1.197 256 H CA -0.593 55.390 56.048 -0.108 0.000 1.131 256 H CB 1.926 31.587 29.762 -0.167 0.000 1.849 256 H HN 0.404 nan 8.280 nan 0.000 0.555 257 Q N 1.868 121.254 119.800 -0.690 0.000 2.096 257 Q HA 0.062 4.402 4.340 -0.000 0.000 0.204 257 Q C 0.648 176.552 176.000 -0.161 0.000 0.982 257 Q CA 1.798 57.367 55.803 -0.390 0.000 0.850 257 Q CB -0.509 27.971 28.738 -0.430 0.000 0.901 257 Q HN 0.741 nan 8.270 nan 0.000 0.422 262 S N -0.832 114.866 115.700 -0.003 0.000 2.436 262 S HA 0.131 4.601 4.470 -0.000 0.000 0.228 262 S C 0.559 175.150 174.600 -0.016 0.000 1.014 262 S CA 0.258 58.452 58.200 -0.010 0.000 0.950 262 S CB 0.079 63.274 63.200 -0.007 0.000 0.784 262 S HN 0.508 nan 8.310 nan 0.000 0.504 263 S N 1.969 117.657 115.700 -0.020 0.000 2.540 263 S HA 0.584 5.054 4.470 -0.000 0.000 0.275 263 S C -3.084 171.495 174.600 -0.035 0.000 1.123 263 S CA -1.219 56.964 58.200 -0.027 0.000 0.907 263 S CB 1.732 64.916 63.200 -0.026 0.000 1.081 263 S HN 0.066 nan 8.310 nan 0.000 0.476 264 P HA 0.191 nan 4.420 nan 0.000 0.265 264 P C -0.980 176.282 177.300 -0.064 0.000 1.193 264 P CA -0.230 62.837 63.100 -0.055 0.000 0.765 264 P CB 0.370 32.036 31.700 -0.056 0.000 0.823 265 V N 3.925 123.789 119.914 -0.082 0.000 2.567 265 V HA 0.360 4.480 4.120 -0.000 0.000 0.289 265 V C 0.349 176.378 176.094 -0.108 0.000 1.049 265 V CA 0.107 62.351 62.300 -0.092 0.000 0.969 265 V CB 1.612 33.369 31.823 -0.110 0.000 0.995 265 V HN 0.527 nan 8.190 nan 0.000 0.471 266 T N 4.876 119.374 114.554 -0.094 0.000 2.906 266 T HA 0.399 4.749 4.350 -0.000 0.000 0.302 266 T C -0.526 174.127 174.700 -0.078 0.000 1.002 266 T CA -0.825 61.219 62.100 -0.094 0.000 0.988 266 T CB 0.918 69.743 68.868 -0.071 0.000 0.972 266 T HN 0.388 nan 8.240 nan 0.000 0.447 267 K N 2.600 122.948 120.400 -0.088 0.000 2.159 267 K HA 0.772 5.092 4.320 -0.000 0.000 0.266 267 K C 0.029 176.641 176.600 0.020 0.000 0.975 267 K CA -0.539 55.720 56.287 -0.046 0.000 0.865 267 K CB 1.851 34.304 32.500 -0.079 0.000 1.087 267 K HN 0.795 nan 8.250 nan 0.000 0.446 268 S N 1.554 117.302 115.700 0.079 0.000 2.625 268 S HA 0.810 5.280 4.470 -0.000 0.000 0.271 268 S C -1.117 173.634 174.600 0.251 0.000 1.161 268 S CA -0.952 57.339 58.200 0.151 0.000 0.820 268 S CB 1.132 64.364 63.200 0.053 0.000 1.137 268 S HN 0.475 nan 8.310 nan 0.000 0.470 269 F N -0.213 119.827 119.950 0.150 0.000 2.631 269 F HA 0.715 5.242 4.527 -0.000 0.000 0.308 269 F C -1.302 174.613 175.800 0.192 0.000 1.097 269 F CA -0.911 57.178 58.000 0.148 0.000 0.952 269 F CB 1.354 40.445 39.000 0.152 0.000 1.307 269 F HN 0.571 nan 8.300 nan 0.000 0.450 270 N N 3.036 121.830 118.700 0.157 0.000 2.392 270 N HA 0.337 5.077 4.740 -0.000 0.000 0.283 270 N C -0.483 175.176 175.510 0.248 0.000 1.003 270 N CA -0.665 52.415 53.050 0.051 0.000 0.892 270 N CB 2.366 40.879 38.487 0.043 0.000 1.193 270 N HN 0.776 nan 8.380 nan 0.000 0.487 271 R N 0.000 120.629 120.500 0.216 0.000 2.786 271 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 271 R CA 0.000 56.273 56.100 0.289 0.000 0.921 271 R CB 0.000 30.377 30.300 0.129 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535