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 1x7p_1_A DATA FIRST_RESID 18 DATA SEQUENCE RNARFQQWQA LLGNRNKRTR AGEFLVMGVR PISLAVEHGW PVRTLLYDGQ DATA SEQUENCE RELSKWAREL LRTVRTEQIA MAPDLLMELG EKNEAPPEVV AVVEMPADDL DATA SEQUENCE DRIPVREDFL GVLFDRPTSP GNIGSIIRSA DALGAHGLIV AGHAADVYDP DATA SEQUENCE KSVRSSTGSL FSLPAVRVPS PGEVMDWVEA RRAAGTPIVL VGTDEHGDCD DATA SEQUENCE VFDFDFTQPT LLLIGNETAG LSNAWRTLCD YTVSIPMAGS ASSLNAANAA DATA SEQUENCE TAILYEAVRQ RISGR 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.301 176.300 0.002 0.000 0.893 18 R CA 0.000 56.036 56.100 -0.106 0.000 0.921 18 R CB 0.000 30.171 30.300 -0.215 0.000 0.687 19 N N 0.886 119.594 118.700 0.013 0.000 2.329 19 N HA 0.205 4.945 4.740 -0.000 0.000 0.237 19 N C 1.392 176.912 175.510 0.017 0.000 1.258 19 N CA 0.590 53.650 53.050 0.017 0.000 0.866 19 N CB 1.228 39.719 38.487 0.005 0.000 1.102 19 N HN 0.797 nan 8.380 nan 0.000 0.440 20 A N 3.487 126.281 122.820 -0.044 0.000 1.972 20 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 20 A C 2.150 179.621 177.584 -0.189 0.000 1.169 20 A CA 1.090 53.078 52.037 -0.082 0.000 0.635 20 A CB -0.119 18.833 19.000 -0.080 0.000 0.810 20 A HN 0.671 nan 8.150 nan 0.000 0.446 21 R N -1.755 118.580 120.500 -0.275 0.000 2.073 21 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 21 R C 1.968 177.753 176.300 -0.859 0.000 1.134 21 R CA 1.608 57.327 56.100 -0.636 0.000 0.952 21 R CB -0.728 29.173 30.300 -0.664 0.000 0.850 21 R HN 0.641 nan 8.270 nan 0.000 0.433 22 F N 2.127 121.786 119.950 -0.484 0.000 2.126 22 F HA -0.258 4.269 4.527 -0.000 0.000 0.299 22 F C 2.338 178.095 175.800 -0.073 0.000 1.096 22 F CA 1.683 59.609 58.000 -0.123 0.000 1.255 22 F CB 0.002 39.020 39.000 0.030 0.000 0.997 22 F HN 0.061 nan 8.300 nan 0.000 0.479 23 Q N -0.594 119.155 119.800 -0.084 0.000 2.224 23 Q HA -0.192 4.148 4.340 -0.000 0.000 0.203 23 Q C 2.136 178.033 176.000 -0.171 0.000 0.970 23 Q CA 1.107 56.850 55.803 -0.100 0.000 0.865 23 Q CB -0.109 28.620 28.738 -0.016 0.000 0.922 23 Q HN 0.471 nan 8.270 nan 0.000 0.445 24 Q N -0.612 119.038 119.800 -0.251 0.000 2.083 24 Q HA -0.127 4.213 4.340 -0.000 0.000 0.198 24 Q C 1.797 177.723 176.000 -0.123 0.000 0.969 24 Q CA 0.969 56.644 55.803 -0.212 0.000 0.838 24 Q CB -0.156 28.405 28.738 -0.295 0.000 0.900 24 Q HN 0.521 nan 8.270 nan 0.000 0.436 25 W N 1.590 122.785 121.300 -0.175 0.000 2.363 25 W HA -0.090 4.570 4.660 -0.000 0.000 0.296 25 W C 2.117 178.479 176.519 -0.262 0.000 1.212 25 W CA 0.737 57.958 57.345 -0.205 0.000 1.260 25 W CB -0.912 28.407 29.460 -0.235 0.000 1.131 25 W HN 0.367 nan 8.180 nan 0.000 0.530 26 Q N 0.273 119.956 119.800 -0.195 0.000 2.170 26 Q HA -0.104 4.236 4.340 -0.000 0.000 0.203 26 Q C 2.226 178.179 176.000 -0.079 0.000 0.976 26 Q CA 1.984 57.654 55.803 -0.222 0.000 0.858 26 Q CB -0.275 28.264 28.738 -0.331 0.000 0.907 26 Q HN 0.085 nan 8.270 nan 0.000 0.433 27 A N 0.187 122.972 122.820 -0.059 0.000 2.168 27 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 27 A C 1.756 179.345 177.584 0.008 0.000 1.152 27 A CA 0.426 52.449 52.037 -0.022 0.000 0.716 27 A CB -0.318 18.666 19.000 -0.028 0.000 0.794 27 A HN 0.426 nan 8.150 nan 0.000 0.465 28 L N -0.724 120.516 121.223 0.030 0.000 2.465 28 L HA -0.054 4.286 4.340 -0.000 0.000 0.224 28 L C 1.988 178.898 176.870 0.066 0.000 1.145 28 L CA 0.321 55.200 54.840 0.066 0.000 0.834 28 L CB -0.376 41.747 42.059 0.106 0.000 0.944 28 L HN 0.396 nan 8.230 nan 0.000 0.451 29 L N -0.926 120.320 121.223 0.038 0.000 2.162 29 L HA 0.063 4.403 4.340 -0.000 0.000 0.205 29 L C 2.100 178.989 176.870 0.032 0.000 1.086 29 L CA 0.617 55.479 54.840 0.038 0.000 0.778 29 L CB -0.839 41.233 42.059 0.021 0.000 0.928 29 L HN 0.237 nan 8.230 nan 0.000 0.446 30 G N -0.276 108.537 108.800 0.021 0.000 2.935 30 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.157 30 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.157 30 G C -0.120 174.789 174.900 0.016 0.000 1.712 30 G CA -0.339 44.770 45.100 0.015 0.000 1.071 30 G HN 0.184 nan 8.290 nan 0.000 0.539 31 N N -0.221 118.483 118.700 0.006 0.000 2.305 31 N HA 0.017 4.757 4.740 -0.000 0.000 0.232 31 N C 2.034 177.545 175.510 0.002 0.000 1.274 31 N CA 0.381 53.430 53.050 -0.002 0.000 0.870 31 N CB 0.556 39.034 38.487 -0.014 0.000 1.105 31 N HN 0.473 nan 8.380 nan 0.000 0.436 32 R N 1.476 121.971 120.500 -0.008 0.000 2.115 32 R HA -0.054 4.286 4.340 -0.000 0.000 0.230 32 R C 1.072 177.360 176.300 -0.021 0.000 1.111 32 R CA 1.512 57.610 56.100 -0.003 0.000 0.976 32 R CB -0.571 29.723 30.300 -0.011 0.000 0.870 32 R HN 0.598 nan 8.270 nan 0.000 0.445 33 N N 0.816 119.487 118.700 -0.049 0.000 2.223 33 N HA -0.124 4.616 4.740 -0.000 0.000 0.185 33 N C 1.444 176.940 175.510 -0.025 0.000 1.016 33 N CA 1.194 54.212 53.050 -0.054 0.000 0.863 33 N CB -0.009 38.437 38.487 -0.068 0.000 0.983 33 N HN 0.346 nan 8.380 nan 0.000 0.429 34 K N 1.068 121.461 120.400 -0.011 0.000 2.025 34 K HA -0.051 4.269 4.320 -0.000 0.000 0.207 34 K C 2.047 178.657 176.600 0.016 0.000 1.049 34 K CA 0.903 57.190 56.287 0.001 0.000 0.933 34 K CB -0.063 32.439 32.500 0.005 0.000 0.714 34 K HN 0.180 nan 8.250 nan 0.000 0.438 35 R N 0.243 120.760 120.500 0.029 0.000 2.096 35 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 35 R C 2.327 178.634 176.300 0.012 0.000 1.127 35 R CA 1.556 57.684 56.100 0.047 0.000 0.968 35 R CB -0.368 29.974 30.300 0.071 0.000 0.861 35 R HN 0.190 nan 8.270 nan 0.000 0.440 36 T N 0.756 115.306 114.554 -0.007 0.000 2.737 36 T HA -0.147 4.203 4.350 -0.000 0.000 0.265 36 T C 1.788 176.481 174.700 -0.011 0.000 1.038 36 T CA 1.500 63.587 62.100 -0.022 0.000 1.144 36 T CB -0.138 68.718 68.868 -0.021 0.000 0.866 36 T HN 0.366 nan 8.240 nan 0.000 0.434 37 R N 1.315 121.811 120.500 -0.007 0.000 2.115 37 R HA 0.145 4.485 4.340 -0.000 0.000 0.226 37 R C 2.382 178.685 176.300 0.004 0.000 1.100 37 R CA 1.292 57.390 56.100 -0.004 0.000 0.980 37 R CB -0.391 29.905 30.300 -0.008 0.000 0.875 37 R HN 0.311 nan 8.270 nan 0.000 0.445 38 A N 0.423 123.251 122.820 0.013 0.000 2.067 38 A HA 0.171 4.491 4.320 -0.000 0.000 0.217 38 A C 1.578 179.182 177.584 0.034 0.000 1.156 38 A CA 0.780 52.833 52.037 0.026 0.000 0.683 38 A CB -0.534 18.490 19.000 0.041 0.000 0.808 38 A HN 0.654 nan 8.150 nan 0.000 0.455 39 G N -0.124 108.691 108.800 0.026 0.000 2.246 39 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.273 39 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.273 39 G C -0.220 174.717 174.900 0.063 0.000 1.055 39 G CA 0.671 45.785 45.100 0.024 0.000 0.851 39 G HN 1.188 nan 8.290 nan 0.000 0.500 40 E N -1.441 118.818 120.200 0.099 0.000 2.407 40 E HA 0.805 5.155 4.350 -0.000 0.000 0.279 40 E C -0.477 176.282 176.600 0.265 0.000 1.012 40 E CA -1.340 55.154 56.400 0.157 0.000 0.800 40 E CB 1.666 31.422 29.700 0.093 0.000 1.276 40 E HN 0.962 nan 8.360 nan 0.000 0.452 41 F N -0.822 119.142 119.950 0.024 0.000 2.685 41 F HA 0.661 5.188 4.527 -0.000 0.000 0.315 41 F C -2.058 173.770 175.800 0.048 0.000 1.126 41 F CA -1.567 56.461 58.000 0.045 0.000 0.950 41 F CB 0.659 39.703 39.000 0.073 0.000 1.360 41 F HN 0.319 nan 8.300 nan 0.000 0.469 42 L N 2.665 123.921 121.223 0.055 0.000 2.276 42 L HA 0.646 4.986 4.340 -0.000 0.000 0.286 42 L C -0.458 176.390 176.870 -0.037 0.000 1.061 42 L CA -0.804 53.991 54.840 -0.075 0.000 0.807 42 L CB 1.316 43.364 42.059 -0.018 0.000 1.177 42 L HN 0.582 nan 8.230 nan 0.000 0.429 43 V N 5.216 125.042 119.914 -0.147 0.000 2.417 43 V HA 0.509 4.629 4.120 -0.000 0.000 0.291 43 V C 0.047 176.094 176.094 -0.079 0.000 1.024 43 V CA -0.571 61.699 62.300 -0.049 0.000 0.861 43 V CB 1.565 33.334 31.823 -0.090 0.000 0.985 43 V HN 0.672 nan 8.190 nan 0.000 0.436 44 M N 4.124 123.703 119.600 -0.036 0.000 2.167 44 M HA 0.783 5.263 4.480 -0.000 0.000 0.333 44 M C 0.307 176.555 176.300 -0.087 0.000 1.030 44 M CA -0.215 55.047 55.300 -0.064 0.000 0.963 44 M CB 1.845 34.424 32.600 -0.035 0.000 1.589 44 M HN 0.893 nan 8.290 nan 0.000 0.431 45 G N 0.976 109.695 108.800 -0.136 0.000 2.885 45 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.685 45 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.685 45 G C 0.034 174.747 174.900 -0.311 0.000 1.216 45 G CA -0.586 44.396 45.100 -0.198 0.000 0.790 45 G HN 0.882 nan 8.290 nan 0.000 0.631 46 V N 1.073 120.704 119.914 -0.472 0.000 2.324 46 V HA -0.231 3.889 4.120 -0.000 0.000 0.250 46 V C 2.711 178.283 176.094 -0.870 0.000 1.060 46 V CA 2.795 64.626 62.300 -0.782 0.000 1.042 46 V CB -0.807 30.262 31.823 -1.257 0.000 0.650 46 V HN 0.990 nan 8.190 nan 0.000 0.450 47 R N 1.713 121.733 120.500 -0.800 0.000 2.055 47 R HA -0.029 4.311 4.340 -0.000 0.000 0.228 47 R C 0.254 176.472 176.300 -0.136 0.000 1.143 47 R CA 1.861 57.717 56.100 -0.407 0.000 0.945 47 R CB -1.459 28.723 30.300 -0.197 0.000 0.841 47 R HN 0.526 nan 8.270 nan 0.000 0.429 48 P HA -0.132 nan 4.420 nan 0.000 0.218 48 P C 1.266 178.383 177.300 -0.305 0.000 1.149 48 P CA 1.379 64.461 63.100 -0.030 0.000 0.817 48 P CB -0.115 31.651 31.700 0.109 0.000 0.785 49 I N -0.586 119.807 120.570 -0.295 0.000 2.361 49 I HA -0.195 3.975 4.170 -0.000 0.000 0.251 49 I C 2.366 178.315 176.117 -0.279 0.000 1.133 49 I CA 1.246 62.340 61.300 -0.342 0.000 1.413 49 I CB -0.648 37.199 38.000 -0.255 0.000 1.073 49 I HN -0.063 nan 8.210 nan 0.000 0.424 50 S N 0.852 116.460 115.700 -0.154 0.000 2.368 50 S HA -0.090 4.380 4.470 -0.000 0.000 0.225 50 S C 1.966 176.549 174.600 -0.029 0.000 1.030 50 S CA 1.246 59.450 58.200 0.007 0.000 0.999 50 S CB -0.274 63.077 63.200 0.253 0.000 0.844 50 S HN 0.345 nan 8.310 nan 0.000 0.459 51 L N 0.991 122.174 121.223 -0.066 0.000 2.201 51 L HA -0.042 4.298 4.340 -0.000 0.000 0.212 51 L C 2.672 179.459 176.870 -0.138 0.000 1.105 51 L CA 0.901 55.765 54.840 0.039 0.000 0.775 51 L CB -0.616 41.542 42.059 0.164 0.000 0.913 51 L HN 0.291 nan 8.230 nan 0.000 0.440 52 A N -0.164 122.213 122.820 -0.738 0.000 1.877 52 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 52 A C 2.347 179.864 177.584 -0.111 0.000 1.186 52 A CA 1.688 53.249 52.037 -0.792 0.000 0.620 52 A CB -0.771 17.558 19.000 -1.119 0.000 0.822 52 A HN 0.163 nan 8.150 nan 0.000 0.443 53 V N -0.016 119.835 119.914 -0.104 0.000 2.427 53 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 53 V C 2.496 178.621 176.094 0.051 0.000 1.051 53 V CA 2.174 64.477 62.300 0.004 0.000 1.048 53 V CB -0.594 31.219 31.823 -0.017 0.000 0.666 53 V HN 0.700 nan 8.190 nan 0.000 0.456 54 E N -0.293 119.930 120.200 0.040 0.000 2.072 54 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 54 E C 1.645 178.207 176.600 -0.063 0.000 0.985 54 E CA 1.238 57.628 56.400 -0.017 0.000 0.801 54 E CB -0.016 29.656 29.700 -0.048 0.000 0.750 54 E HN 0.765 nan 8.360 nan 0.000 0.452 55 H N -1.510 117.668 119.070 0.181 0.000 2.524 55 H HA 0.230 4.786 4.556 -0.000 0.000 0.280 55 H C 0.685 176.222 175.328 0.348 0.000 1.018 55 H CA 0.553 56.772 56.048 0.284 0.000 1.165 55 H CB 0.819 30.823 29.762 0.404 0.000 1.411 55 H HN 0.333 nan 8.280 nan 0.000 0.569 56 G N -0.108 108.891 108.800 0.332 0.000 2.160 56 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 56 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 56 G C -0.550 174.502 174.900 0.254 0.000 1.022 56 G CA -0.320 44.916 45.100 0.227 0.000 0.741 56 G HN 0.254 nan 8.290 nan 0.000 0.508 57 W N 0.487 121.844 121.300 0.096 0.000 2.304 57 W HA 0.540 5.200 4.660 -0.000 0.000 0.313 57 W C -1.761 174.777 176.519 0.032 0.000 1.323 57 W CA -2.314 55.090 57.345 0.099 0.000 1.223 57 W CB 0.274 29.821 29.460 0.146 0.000 1.237 57 W HN 0.026 nan 8.180 nan 0.000 0.535 58 P HA 0.024 nan 4.420 nan 0.000 0.267 58 P C -0.597 176.755 177.300 0.087 0.000 1.205 58 P CA 0.010 63.170 63.100 0.101 0.000 0.765 58 P CB 0.484 32.222 31.700 0.064 0.000 0.828 59 V N 5.771 125.709 119.914 0.040 0.000 2.370 59 V HA 0.261 4.381 4.120 -0.000 0.000 0.283 59 V C 1.470 177.562 176.094 -0.003 0.000 1.023 59 V CA -0.220 62.076 62.300 -0.008 0.000 0.857 59 V CB 1.309 33.109 31.823 -0.037 0.000 0.985 59 V HN 0.518 nan 8.190 nan 0.000 0.443 60 R N 2.085 122.579 120.500 -0.009 0.000 2.112 60 R HA 0.181 4.521 4.340 -0.000 0.000 0.216 60 R C 0.108 176.418 176.300 0.016 0.000 1.080 60 R CA 0.718 56.828 56.100 0.017 0.000 0.996 60 R CB 0.303 30.627 30.300 0.039 0.000 0.902 60 R HN 0.677 nan 8.270 nan 0.000 0.449 61 T N 0.258 114.792 114.554 -0.033 0.000 2.982 61 T HA 0.366 4.716 4.350 -0.000 0.000 0.321 61 T C -1.868 172.758 174.700 -0.123 0.000 1.229 61 T CA -0.612 61.455 62.100 -0.055 0.000 1.044 61 T CB 2.425 71.251 68.868 -0.070 0.000 1.184 61 T HN -0.169 nan 8.240 nan 0.000 0.477 62 L N 3.466 124.641 121.223 -0.081 0.000 2.342 62 L HA 0.603 4.943 4.340 -0.000 0.000 0.276 62 L C -1.076 175.780 176.870 -0.023 0.000 0.997 62 L CA -0.482 54.316 54.840 -0.072 0.000 0.838 62 L CB 0.836 42.880 42.059 -0.025 0.000 1.224 62 L HN 0.571 nan 8.230 nan 0.000 0.416 63 L N 5.336 126.488 121.223 -0.118 0.000 2.357 63 L HA 0.579 4.919 4.340 -0.000 0.000 0.273 63 L C -0.674 176.221 176.870 0.041 0.000 1.080 63 L CA -0.758 54.010 54.840 -0.119 0.000 0.803 63 L CB 1.015 42.904 42.059 -0.282 0.000 1.174 63 L HN 0.605 nan 8.230 nan 0.000 0.443 64 Y N -1.332 118.922 120.300 -0.077 0.000 2.689 64 Y HA 0.461 5.011 4.550 -0.000 0.000 0.333 64 Y C -0.887 174.994 175.900 -0.032 0.000 1.190 64 Y CA -1.587 56.479 58.100 -0.056 0.000 1.063 64 Y CB 0.751 39.182 38.460 -0.048 0.000 1.294 64 Y HN 0.428 nan 8.280 nan 0.000 0.466 65 D N 0.343 120.821 120.400 0.130 0.000 2.390 65 D HA 0.225 4.865 4.640 -0.000 0.000 0.249 65 D C 0.717 177.037 176.300 0.033 0.000 1.144 65 D CA 0.909 54.933 54.000 0.039 0.000 0.880 65 D CB 1.840 42.679 40.800 0.066 0.000 1.182 65 D HN 0.960 nan 8.370 nan 0.000 0.451 66 G N 2.809 111.571 108.800 -0.063 0.000 2.719 66 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.211 66 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.211 66 G C 0.482 175.385 174.900 0.006 0.000 1.140 66 G CA -0.003 45.062 45.100 -0.058 0.000 0.790 66 G HN 0.463 nan 8.290 nan 0.000 0.529 67 Q N 1.153 120.957 119.800 0.006 0.000 2.655 67 Q HA 0.422 4.762 4.340 -0.000 0.000 0.228 67 Q C -0.781 175.237 176.000 0.029 0.000 1.186 67 Q CA -0.324 55.488 55.803 0.015 0.000 1.004 67 Q CB 0.862 29.601 28.738 0.002 0.000 1.242 67 Q HN 0.157 nan 8.270 nan 0.000 0.558 68 R N 1.270 121.797 120.500 0.046 0.000 2.202 68 R HA 0.045 4.385 4.340 -0.000 0.000 0.334 68 R C 0.963 177.288 176.300 0.042 0.000 1.036 68 R CA -0.246 55.890 56.100 0.060 0.000 0.878 68 R CB 0.475 30.830 30.300 0.091 0.000 1.067 68 R HN 0.608 nan 8.270 nan 0.000 0.457 69 E N 2.950 123.172 120.200 0.037 0.000 2.017 69 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 69 E C -0.162 176.458 176.600 0.033 0.000 0.997 69 E CA 0.115 56.533 56.400 0.030 0.000 0.804 69 E CB -0.191 29.525 29.700 0.026 0.000 0.757 69 E HN 0.212 nan 8.360 nan 0.000 0.448 70 L N 2.324 123.571 121.223 0.040 0.000 3.319 70 L HA -0.202 4.138 4.340 -0.000 0.000 0.534 70 L C 0.190 177.079 176.870 0.032 0.000 1.001 70 L CA 1.019 55.879 54.840 0.034 0.000 1.233 70 L CB -1.099 40.975 42.059 0.025 0.000 1.030 70 L HN 0.489 nan 8.230 nan 0.000 0.588 71 S N 3.342 119.068 115.700 0.042 0.000 2.624 71 S HA 0.358 4.828 4.470 -0.000 0.000 0.263 71 S C 1.313 175.959 174.600 0.076 0.000 1.287 71 S CA -0.174 58.064 58.200 0.063 0.000 0.990 71 S CB 1.094 64.347 63.200 0.089 0.000 0.950 71 S HN 0.558 nan 8.310 nan 0.000 0.561 72 K N -0.349 120.101 120.400 0.085 0.000 2.032 72 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 72 K C 1.862 178.545 176.600 0.138 0.000 1.048 72 K CA 1.401 57.732 56.287 0.073 0.000 0.927 72 K CB -0.382 32.141 32.500 0.038 0.000 0.712 72 K HN 0.792 nan 8.250 nan 0.000 0.441 73 W N 1.651 122.935 121.300 -0.028 0.000 2.335 73 W HA -0.141 4.519 4.660 0.000 0.000 0.311 73 W C 2.247 178.740 176.519 -0.044 0.000 1.213 73 W CA 1.699 59.025 57.345 -0.032 0.000 1.274 73 W CB -0.775 28.670 29.460 -0.026 0.000 1.148 73 W HN 0.117 nan 8.180 nan 0.000 0.498 74 A N 0.757 123.687 122.820 0.183 0.000 1.908 74 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 74 A C 2.153 179.742 177.584 0.008 0.000 1.181 74 A CA 1.778 53.832 52.037 0.028 0.000 0.627 74 A CB -0.749 18.245 19.000 -0.009 0.000 0.818 74 A HN 0.237 nan 8.150 nan 0.000 0.445 75 R N -0.787 119.726 120.500 0.021 0.000 2.092 75 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 75 R C 2.069 178.364 176.300 -0.009 0.000 1.119 75 R CA 1.546 57.631 56.100 -0.025 0.000 0.970 75 R CB -0.418 29.874 30.300 -0.013 0.000 0.864 75 R HN 0.672 nan 8.270 nan 0.000 0.440 76 E N 0.992 121.219 120.200 0.046 0.000 2.106 76 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 76 E C 2.043 178.670 176.600 0.045 0.000 0.984 76 E CA 0.688 57.113 56.400 0.040 0.000 0.806 76 E CB -0.148 29.580 29.700 0.047 0.000 0.750 76 E HN 0.172 nan 8.360 nan 0.000 0.458 77 L N -0.240 121.032 121.223 0.082 0.000 1.989 77 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 77 L C 2.120 178.974 176.870 -0.027 0.000 1.071 77 L CA 0.730 55.592 54.840 0.037 0.000 0.749 77 L CB -0.431 41.636 42.059 0.015 0.000 0.890 77 L HN 0.276 nan 8.230 nan 0.000 0.431 78 L N 0.213 121.391 121.223 -0.075 0.000 2.079 78 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 78 L C 2.575 179.394 176.870 -0.085 0.000 1.081 78 L CA 1.899 56.660 54.840 -0.132 0.000 0.752 78 L CB -0.874 41.032 42.059 -0.254 0.000 0.896 78 L HN 0.400 nan 8.230 nan 0.000 0.433 79 R N -3.368 117.097 120.500 -0.059 0.000 2.317 79 R HA 0.123 4.463 4.340 -0.000 0.000 0.208 79 R C 1.423 177.709 176.300 -0.022 0.000 0.914 79 R CA 0.676 56.753 56.100 -0.039 0.000 1.060 79 R CB -0.384 29.894 30.300 -0.036 0.000 1.015 79 R HN 0.020 nan 8.270 nan 0.000 0.498 80 T N -0.091 114.454 114.554 -0.016 0.000 2.999 80 T HA 0.218 4.568 4.350 -0.000 0.000 0.247 80 T C 0.139 174.836 174.700 -0.005 0.000 1.012 80 T CA -0.048 62.048 62.100 -0.006 0.000 1.048 80 T CB 0.548 69.418 68.868 0.003 0.000 1.020 80 T HN -0.056 nan 8.240 nan 0.000 0.478 81 V N 3.612 123.520 119.914 -0.009 0.000 2.432 81 V HA 0.354 4.474 4.120 -0.000 0.000 0.271 81 V C 0.165 176.254 176.094 -0.008 0.000 1.046 81 V CA -0.350 61.945 62.300 -0.009 0.000 0.945 81 V CB 0.706 32.517 31.823 -0.019 0.000 0.992 81 V HN 0.241 nan 8.190 nan 0.000 0.471 82 R N 3.340 123.840 120.500 -0.001 0.000 2.408 82 R HA 0.537 4.877 4.340 -0.000 0.000 0.308 82 R C 0.019 176.324 176.300 0.008 0.000 1.210 82 R CA -0.002 56.100 56.100 0.004 0.000 1.115 82 R CB 0.844 31.148 30.300 0.006 0.000 1.127 82 R HN 0.804 nan 8.270 nan 0.000 0.523 83 T N -0.098 114.461 114.554 0.009 0.000 2.693 83 T HA 0.077 4.427 4.350 -0.000 0.000 0.304 83 T C -1.420 173.296 174.700 0.026 0.000 1.471 83 T CA -0.748 61.361 62.100 0.015 0.000 0.993 83 T CB 1.441 70.312 68.868 0.004 0.000 1.554 83 T HN 0.541 nan 8.240 nan 0.000 0.496 84 E N 0.987 121.209 120.200 0.036 0.000 2.360 84 E HA 0.286 4.636 4.350 -0.000 0.000 0.269 84 E C -0.885 175.753 176.600 0.063 0.000 1.022 84 E CA 0.027 56.461 56.400 0.056 0.000 0.887 84 E CB 0.529 30.272 29.700 0.073 0.000 0.990 84 E HN 0.416 nan 8.360 nan 0.000 0.426 85 Q N 4.313 124.170 119.800 0.096 0.000 2.275 85 Q HA 0.401 4.741 4.340 -0.000 0.000 0.266 85 Q C -0.901 175.234 176.000 0.226 0.000 1.002 85 Q CA -0.404 55.497 55.803 0.163 0.000 0.761 85 Q CB 1.711 30.538 28.738 0.148 0.000 1.255 85 Q HN 0.539 nan 8.270 nan 0.000 0.446 86 I N 1.590 122.257 120.570 0.162 0.000 2.406 86 I HA 0.547 4.717 4.170 -0.000 0.000 0.290 86 I C 0.015 175.844 176.117 -0.479 0.000 0.999 86 I CA -1.009 60.281 61.300 -0.017 0.000 1.124 86 I CB 1.781 39.798 38.000 0.030 0.000 1.289 86 I HN 0.542 nan 8.210 nan 0.000 0.441 87 A N 7.720 130.150 122.820 -0.650 0.000 2.440 87 A HA 0.622 4.942 4.320 -0.000 0.000 0.251 87 A C -0.350 176.984 177.584 -0.416 0.000 1.089 87 A CA -0.022 51.448 52.037 -0.946 0.000 0.779 87 A CB 0.677 19.391 19.000 -0.476 0.000 1.022 87 A HN 0.847 nan 8.150 nan 0.000 0.492 88 M N 2.577 121.961 119.600 -0.360 0.000 2.501 88 M HA 0.624 5.104 4.480 -0.000 0.000 0.293 88 M C -0.089 176.137 176.300 -0.124 0.000 1.192 88 M CA -0.551 54.654 55.300 -0.159 0.000 0.886 88 M CB 1.985 34.532 32.600 -0.087 0.000 1.710 88 M HN 0.856 nan 8.290 nan 0.000 0.457 89 A N 4.692 127.457 122.820 -0.092 0.000 2.462 89 A HA 0.399 4.719 4.320 -0.000 0.000 0.243 89 A C -2.245 175.304 177.584 -0.058 0.000 1.076 89 A CA -1.100 50.892 52.037 -0.075 0.000 0.773 89 A CB -0.510 18.441 19.000 -0.081 0.000 1.010 89 A HN 0.723 nan 8.150 nan 0.000 0.493 90 P HA -0.178 nan 4.420 nan 0.000 0.216 90 P C 0.647 177.938 177.300 -0.015 0.000 1.153 90 P CA 1.538 64.626 63.100 -0.020 0.000 0.858 90 P CB 0.129 31.822 31.700 -0.013 0.000 0.789 91 D N -0.663 119.720 120.400 -0.029 0.000 2.106 91 D HA -0.159 4.481 4.640 -0.000 0.000 0.191 91 D C 2.063 178.347 176.300 -0.026 0.000 0.997 91 D CA 1.115 55.097 54.000 -0.029 0.000 0.834 91 D CB -0.890 39.879 40.800 -0.051 0.000 0.956 91 D HN 0.143 nan 8.370 nan 0.000 0.448 92 L N 0.301 121.471 121.223 -0.089 0.000 2.042 92 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 92 L C 2.643 179.618 176.870 0.175 0.000 1.076 92 L CA 0.697 55.465 54.840 -0.121 0.000 0.749 92 L CB -0.409 41.449 42.059 -0.335 0.000 0.893 92 L HN 0.099 nan 8.230 nan 0.000 0.432 93 L N -0.542 120.738 121.223 0.094 0.000 2.275 93 L HA -0.128 4.212 4.340 -0.000 0.000 0.215 93 L C 1.399 178.318 176.870 0.081 0.000 1.119 93 L CA 0.563 55.459 54.840 0.093 0.000 0.790 93 L CB -0.070 42.004 42.059 0.025 0.000 0.919 93 L HN 0.330 nan 8.230 nan 0.000 0.443 94 M N 0.354 119.999 119.600 0.075 0.000 3.596 94 M HA -0.018 4.462 4.480 -0.000 0.000 0.212 94 M C 0.986 177.354 176.300 0.113 0.000 1.519 94 M CA 0.245 55.586 55.300 0.068 0.000 1.670 94 M CB -0.034 32.594 32.600 0.047 0.000 1.113 94 M HN 0.190 nan 8.290 nan 0.000 0.565 95 E N 0.546 120.821 120.200 0.125 0.000 2.024 95 E HA 0.077 4.427 4.350 -0.000 0.000 0.190 95 E C 0.071 176.712 176.600 0.068 0.000 0.974 95 E CA 0.642 57.119 56.400 0.129 0.000 0.810 95 E CB 0.382 30.123 29.700 0.069 0.000 0.775 95 E HN 0.330 nan 8.360 nan 0.000 0.453 96 L N -0.655 120.594 121.223 0.042 0.000 2.445 96 L HA 0.527 4.867 4.340 -0.000 0.000 0.262 96 L C -0.083 176.799 176.870 0.020 0.000 0.974 96 L CA -0.212 54.646 54.840 0.029 0.000 0.822 96 L CB 2.029 44.102 42.059 0.024 0.000 1.339 96 L HN 0.135 nan 8.230 nan 0.000 0.409 97 G N 1.830 110.639 108.800 0.016 0.000 2.579 97 G HA2 0.229 4.189 3.960 -0.000 0.000 0.160 97 G HA3 0.229 4.189 3.960 -0.000 0.000 0.160 97 G C -0.218 174.687 174.900 0.008 0.000 1.386 97 G CA 0.115 45.219 45.100 0.007 0.000 0.713 97 G HN 0.475 nan 8.290 nan 0.000 0.688 98 E N -0.218 119.987 120.200 0.009 0.000 3.313 98 E HA 0.247 4.597 4.350 -0.000 0.000 0.164 98 E C -0.224 176.382 176.600 0.010 0.000 0.947 98 E CA -0.219 56.186 56.400 0.008 0.000 1.390 98 E CB 0.685 30.387 29.700 0.004 0.000 1.058 98 E HN 0.282 nan 8.360 nan 0.000 0.436 99 K N 0.974 121.383 120.400 0.014 0.000 3.489 99 K HA -0.306 4.014 4.320 -0.000 0.000 0.264 99 K C 0.455 177.062 176.600 0.011 0.000 0.808 99 K CA 0.909 57.205 56.287 0.015 0.000 0.586 99 K CB -0.728 31.783 32.500 0.019 0.000 1.625 99 K HN 0.294 nan 8.250 nan 0.000 0.461 100 N N -1.024 117.681 118.700 0.009 0.000 2.259 100 N HA -0.036 4.703 4.740 -0.000 0.000 0.321 100 N C -1.071 174.442 175.510 0.005 0.000 0.912 100 N CA 0.058 53.112 53.050 0.006 0.000 0.627 100 N CB 0.768 39.259 38.487 0.006 0.000 2.191 100 N HN 0.161 nan 8.380 nan 0.000 0.910 101 E N 1.157 121.360 120.200 0.004 0.000 2.267 101 E HA 0.623 4.973 4.350 -0.000 0.000 0.248 101 E C -1.307 175.292 176.600 -0.001 0.000 0.899 101 E CA -0.154 56.247 56.400 0.001 0.000 0.764 101 E CB 1.897 31.597 29.700 0.000 0.000 1.227 101 E HN 0.352 nan 8.360 nan 0.000 0.421 102 A N 4.064 126.883 122.820 -0.001 0.000 2.197 102 A HA -0.066 4.254 4.320 -0.000 0.000 0.506 102 A C -2.625 174.955 177.584 -0.006 0.000 0.734 102 A CA -0.885 51.149 52.037 -0.006 0.000 0.468 102 A CB -1.110 17.883 19.000 -0.012 0.000 2.871 102 A HN 0.358 nan 8.150 nan 0.000 0.418 103 P HA 0.450 nan 4.420 nan 0.000 0.276 103 P C -2.363 174.930 177.300 -0.013 0.000 1.253 103 P CA -0.740 62.359 63.100 -0.003 0.000 0.766 103 P CB 0.314 32.015 31.700 0.002 0.000 0.845 104 P HA 0.219 nan 4.420 nan 0.000 0.285 104 P C 0.480 177.762 177.300 -0.030 0.000 1.259 104 P CA -0.378 62.699 63.100 -0.039 0.000 0.794 104 P CB 1.392 33.061 31.700 -0.051 0.000 0.940 105 E N 0.798 120.978 120.200 -0.034 0.000 2.435 105 E HA 0.144 4.494 4.350 -0.000 0.000 0.195 105 E C 0.006 176.608 176.600 0.003 0.000 1.029 105 E CA 0.006 56.403 56.400 -0.006 0.000 0.865 105 E CB 0.107 29.809 29.700 0.004 0.000 0.833 105 E HN 0.117 nan 8.360 nan 0.000 0.510 106 V N 1.094 120.981 119.914 -0.046 0.000 2.841 106 V HA 0.391 4.511 4.120 -0.000 0.000 0.310 106 V C -0.895 175.141 176.094 -0.096 0.000 1.090 106 V CA -1.054 61.215 62.300 -0.052 0.000 0.930 106 V CB 2.333 34.105 31.823 -0.085 0.000 1.014 106 V HN -0.023 nan 8.190 nan 0.000 0.425 107 V N 2.832 122.680 119.914 -0.109 0.000 2.612 107 V HA 0.799 4.919 4.120 -0.000 0.000 0.301 107 V C 0.054 176.027 176.094 -0.202 0.000 1.059 107 V CA -0.429 61.781 62.300 -0.150 0.000 0.886 107 V CB 1.883 33.616 31.823 -0.149 0.000 1.007 107 V HN 1.083 nan 8.190 nan 0.000 0.426 108 A N 4.309 127.003 122.820 -0.210 0.000 2.312 108 A HA 0.835 5.155 4.320 -0.000 0.000 0.328 108 A C -0.495 176.918 177.584 -0.284 0.000 1.158 108 A CA -0.540 51.356 52.037 -0.235 0.000 0.821 108 A CB 1.476 20.346 19.000 -0.215 0.000 1.170 108 A HN 0.730 nan 8.150 nan 0.000 0.490 109 V N 3.456 123.201 119.914 -0.281 0.000 2.320 109 V HA 0.280 4.400 4.120 -0.000 0.000 0.265 109 V C -0.129 175.837 176.094 -0.214 0.000 1.048 109 V CA -0.219 61.928 62.300 -0.255 0.000 0.865 109 V CB 0.568 32.263 31.823 -0.215 0.000 1.043 109 V HN 0.590 nan 8.190 nan 0.000 0.474 110 V N 4.093 123.797 119.914 -0.350 0.000 2.532 110 V HA 0.353 4.473 4.120 -0.000 0.000 0.295 110 V C 0.357 176.377 176.094 -0.123 0.000 1.041 110 V CA -0.815 61.317 62.300 -0.280 0.000 0.926 110 V CB 1.901 33.443 31.823 -0.469 0.000 0.992 110 V HN 0.907 nan 8.190 nan 0.000 0.457 111 E N 3.765 124.019 120.200 0.091 0.000 2.344 111 E HA 0.194 4.544 4.350 -0.000 0.000 0.270 111 E C -0.307 176.487 176.600 0.323 0.000 1.021 111 E CA -0.412 56.081 56.400 0.156 0.000 0.887 111 E CB 0.793 30.551 29.700 0.097 0.000 0.997 111 E HN 0.675 nan 8.360 nan 0.000 0.429 112 M N 7.420 127.169 119.600 0.247 0.000 2.120 112 M HA 0.293 4.773 4.480 -0.000 0.000 0.354 112 M C -2.151 174.136 176.300 -0.022 0.000 1.287 112 M CA -1.787 53.575 55.300 0.104 0.000 1.103 112 M CB 0.909 33.376 32.600 -0.222 0.000 1.623 112 M HN 0.402 nan 8.290 nan 0.000 0.471 113 P HA 0.207 nan 4.420 nan 0.000 0.272 113 P C -1.034 176.234 177.300 -0.053 0.000 1.230 113 P CA -0.375 62.652 63.100 -0.122 0.000 0.788 113 P CB 0.429 31.979 31.700 -0.251 0.000 0.949 114 A N 1.567 124.360 122.820 -0.046 0.000 2.483 114 A HA 0.049 4.368 4.320 -0.000 0.000 0.238 114 A C 0.448 178.029 177.584 -0.005 0.000 1.070 114 A CA -0.052 51.973 52.037 -0.020 0.000 0.770 114 A CB -0.461 18.527 19.000 -0.020 0.000 1.008 114 A HN 0.496 nan 8.150 nan 0.000 0.497 115 D N 1.402 121.808 120.400 0.009 0.000 2.608 115 D HA 0.169 4.809 4.640 -0.000 0.000 0.224 115 D C -0.856 175.428 176.300 -0.026 0.000 1.123 115 D CA 0.543 54.548 54.000 0.009 0.000 1.030 115 D CB 0.252 41.071 40.800 0.031 0.000 1.093 115 D HN 0.482 nan 8.370 nan 0.000 0.497 116 D N 0.945 121.320 120.400 -0.043 0.000 2.425 116 D HA 0.136 4.776 4.640 -0.000 0.000 0.240 116 D C 1.247 177.474 176.300 -0.121 0.000 1.080 116 D CA -0.616 53.348 54.000 -0.060 0.000 0.836 116 D CB 1.312 42.096 40.800 -0.026 0.000 1.125 116 D HN 0.027 nan 8.370 nan 0.000 0.525 117 L N 2.456 123.532 121.223 -0.244 0.000 2.265 117 L HA -0.091 4.249 4.340 -0.000 0.000 0.215 117 L C 1.214 177.897 176.870 -0.311 0.000 1.117 117 L CA 0.732 55.246 54.840 -0.543 0.000 0.782 117 L CB -0.055 41.288 42.059 -1.193 0.000 0.914 117 L HN 0.400 nan 8.230 nan 0.000 0.441 118 D N 0.040 120.426 120.400 -0.023 0.000 2.350 118 D HA -0.110 4.530 4.640 -0.000 0.000 0.216 118 D C 2.163 178.530 176.300 0.113 0.000 0.968 118 D CA 0.637 54.736 54.000 0.165 0.000 0.894 118 D CB -0.011 40.873 40.800 0.140 0.000 0.909 118 D HN 0.252 nan 8.370 nan 0.000 0.520 119 R N -0.133 120.390 120.500 0.039 0.000 2.193 119 R HA 0.047 4.387 4.340 -0.000 0.000 0.229 119 R C 0.528 176.881 176.300 0.089 0.000 1.110 119 R CA 0.431 56.557 56.100 0.044 0.000 0.988 119 R CB 0.083 30.384 30.300 0.002 0.000 0.871 119 R HN 0.193 nan 8.270 nan 0.000 0.458 120 I N 3.264 123.903 120.570 0.115 0.000 2.312 120 I HA 0.162 4.332 4.170 -0.000 0.000 0.291 120 I C -2.046 174.271 176.117 0.333 0.000 1.031 120 I CA -2.372 59.066 61.300 0.229 0.000 1.293 120 I CB 1.078 39.219 38.000 0.236 0.000 1.403 120 I HN -0.169 nan 8.210 nan 0.000 0.484 121 P HA 0.219 nan 4.420 nan 0.000 0.278 121 P C -0.775 176.675 177.300 0.250 0.000 1.238 121 P CA -0.271 62.949 63.100 0.201 0.000 0.794 121 P CB 1.567 33.336 31.700 0.114 0.000 0.955 122 V N 4.101 124.094 119.914 0.131 0.000 2.409 122 V HA 0.417 4.537 4.120 -0.000 0.000 0.290 122 V C 0.440 176.536 176.094 0.003 0.000 1.017 122 V CA -0.442 61.894 62.300 0.059 0.000 0.841 122 V CB 1.297 33.003 31.823 -0.194 0.000 1.003 122 V HN 0.544 nan 8.190 nan 0.000 0.426 123 R N 2.188 122.709 120.500 0.035 0.000 2.960 123 R HA 0.464 4.804 4.340 -0.000 0.000 0.249 123 R C 0.940 177.276 176.300 0.059 0.000 1.192 123 R CA -0.835 55.268 56.100 0.006 0.000 1.035 123 R CB 1.357 31.632 30.300 -0.043 0.000 1.234 123 R HN 0.713 nan 8.270 nan 0.000 0.493 124 E N 0.957 121.183 120.200 0.043 0.000 2.267 124 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 124 E C 0.029 176.693 176.600 0.107 0.000 0.998 124 E CA 1.305 57.741 56.400 0.059 0.000 0.830 124 E CB -0.134 29.587 29.700 0.036 0.000 0.751 124 E HN 0.586 nan 8.360 nan 0.000 0.491 125 D N 0.123 120.604 120.400 0.134 0.000 2.670 125 D HA 0.012 4.652 4.640 -0.000 0.000 0.255 125 D C -0.154 176.336 176.300 0.316 0.000 1.286 125 D CA -0.949 53.162 54.000 0.184 0.000 0.830 125 D CB -1.119 39.771 40.800 0.149 0.000 1.065 125 D HN -0.030 nan 8.370 nan 0.000 0.486 126 F N 1.503 121.550 119.950 0.161 0.000 2.635 126 F HA 0.155 4.682 4.527 -0.000 0.000 0.379 126 F C -0.347 175.647 175.800 0.324 0.000 1.094 126 F CA 0.240 58.403 58.000 0.271 0.000 1.300 126 F CB 0.500 39.590 39.000 0.148 0.000 1.035 126 F HN 0.099 nan 8.300 nan 0.000 0.581 127 L N 6.570 127.500 121.223 -0.489 0.000 2.491 127 L HA 0.585 4.925 4.340 -0.000 0.000 0.267 127 L C -0.542 175.803 176.870 -0.875 0.000 0.971 127 L CA -0.190 54.305 54.840 -0.574 0.000 0.857 127 L CB 1.108 42.949 42.059 -0.363 0.000 1.226 127 L HN 0.827 nan 8.230 nan 0.000 0.408 128 G N 3.202 111.542 108.800 -0.766 0.000 2.658 128 G HA2 0.718 4.678 3.960 -0.000 0.000 0.292 128 G HA3 0.718 4.678 3.960 -0.000 0.000 0.292 128 G C -1.773 173.069 174.900 -0.098 0.000 1.320 128 G CA -0.466 44.411 45.100 -0.372 0.000 0.933 128 G HN 0.289 nan 8.290 nan 0.000 0.476 129 V N 0.298 120.184 119.914 -0.047 0.000 2.709 129 V HA 0.596 4.716 4.120 -0.000 0.000 0.308 129 V C -0.733 175.337 176.094 -0.040 0.000 1.062 129 V CA -0.695 61.563 62.300 -0.069 0.000 0.901 129 V CB 1.813 33.560 31.823 -0.126 0.000 1.003 129 V HN 0.742 nan 8.190 nan 0.000 0.425 130 L N 4.440 125.613 121.223 -0.082 0.000 2.341 130 L HA 0.694 5.033 4.340 -0.000 0.000 0.278 130 L C -1.656 175.187 176.870 -0.045 0.000 1.005 130 L CA -0.414 54.366 54.840 -0.100 0.000 0.818 130 L CB 1.606 43.501 42.059 -0.274 0.000 1.259 130 L HN 0.602 nan 8.230 nan 0.000 0.418 131 F N 4.006 123.863 119.950 -0.155 0.000 2.427 131 F HA 0.350 4.877 4.527 0.000 0.000 0.348 131 F C -0.536 175.206 175.800 -0.096 0.000 1.125 131 F CA -1.464 56.461 58.000 -0.125 0.000 0.989 131 F CB 1.287 40.230 39.000 -0.095 0.000 1.165 131 F HN 0.475 nan 8.300 nan 0.000 0.442 132 D N 5.602 126.082 120.400 0.134 0.000 2.428 132 D HA 0.295 4.935 4.640 -0.000 0.000 0.221 132 D C 0.088 176.343 176.300 -0.074 0.000 1.123 132 D CA 0.042 54.058 54.000 0.028 0.000 0.869 132 D CB 0.204 41.035 40.800 0.050 0.000 1.032 132 D HN 0.652 nan 8.370 nan 0.000 0.506 133 R N 2.167 122.596 120.500 -0.119 0.000 3.205 133 R HA -0.120 4.220 4.340 -0.000 0.000 0.249 133 R C -2.147 173.986 176.300 -0.279 0.000 0.937 133 R CA 0.408 56.420 56.100 -0.146 0.000 0.641 133 R CB -1.533 28.740 30.300 -0.045 0.000 1.114 133 R HN 0.484 nan 8.270 nan 0.000 0.451 134 P HA -0.044 nan 4.420 nan 0.000 0.264 134 P C 0.525 177.648 177.300 -0.296 0.000 1.193 134 P CA 0.312 63.011 63.100 -0.668 0.000 0.763 134 P CB 0.986 32.027 31.700 -1.099 0.000 0.810 135 T N 0.378 114.823 114.554 -0.182 0.000 2.857 135 T HA -0.043 4.307 4.350 -0.000 0.000 0.266 135 T C 1.033 175.688 174.700 -0.074 0.000 1.048 135 T CA 1.220 63.264 62.100 -0.093 0.000 1.139 135 T CB -0.132 68.707 68.868 -0.048 0.000 0.874 135 T HN 0.614 nan 8.240 nan 0.000 0.455 136 S N 1.963 117.625 115.700 -0.064 0.000 2.474 136 S HA 0.353 4.823 4.470 -0.000 0.000 0.321 136 S C -2.114 172.473 174.600 -0.022 0.000 1.080 136 S CA -1.647 56.540 58.200 -0.023 0.000 1.106 136 S CB 2.009 65.216 63.200 0.012 0.000 0.984 136 S HN -0.089 nan 8.310 nan 0.000 0.464 137 P HA 0.019 nan 4.420 nan 0.000 0.218 137 P C 1.695 178.991 177.300 -0.007 0.000 1.149 137 P CA 1.472 64.553 63.100 -0.030 0.000 0.817 137 P CB -0.398 31.282 31.700 -0.033 0.000 0.785 138 G N 0.383 109.184 108.800 0.002 0.000 2.442 138 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 138 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 138 G C 1.593 176.509 174.900 0.026 0.000 1.141 138 G CA 0.661 45.764 45.100 0.004 0.000 0.763 138 G HN 0.215 nan 8.290 nan 0.000 0.554 139 N N 0.664 119.408 118.700 0.074 0.000 2.166 139 N HA -0.055 4.685 4.740 -0.000 0.000 0.186 139 N C 2.222 177.849 175.510 0.195 0.000 1.019 139 N CA 0.793 53.927 53.050 0.142 0.000 0.856 139 N CB -0.249 38.406 38.487 0.280 0.000 0.993 139 N HN 0.404 nan 8.380 nan 0.000 0.426 140 I N 0.424 121.130 120.570 0.227 0.000 2.142 140 I HA -0.186 3.984 4.170 -0.000 0.000 0.240 140 I C 2.491 178.620 176.117 0.020 0.000 1.078 140 I CA 1.452 62.867 61.300 0.191 0.000 1.343 140 I CB -0.812 37.223 38.000 0.058 0.000 1.046 140 I HN 0.130 nan 8.210 nan 0.000 0.405 141 G N -0.075 108.706 108.800 -0.032 0.000 2.446 141 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 141 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 141 G C 1.779 176.635 174.900 -0.074 0.000 1.168 141 G CA 1.092 46.144 45.100 -0.080 0.000 0.771 141 G HN 0.345 nan 8.290 nan 0.000 0.551 142 S N 0.320 115.988 115.700 -0.052 0.000 2.370 142 S HA -0.075 4.395 4.470 -0.000 0.000 0.226 142 S C 2.287 176.831 174.600 -0.094 0.000 1.033 142 S CA 1.029 59.190 58.200 -0.065 0.000 1.011 142 S CB -0.240 62.929 63.200 -0.053 0.000 0.852 142 S HN 0.393 nan 8.310 nan 0.000 0.457 143 I N 1.007 121.507 120.570 -0.116 0.000 2.286 143 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 143 I C 1.993 178.032 176.117 -0.130 0.000 1.115 143 I CA 1.062 62.262 61.300 -0.166 0.000 1.392 143 I CB -0.372 37.463 38.000 -0.275 0.000 1.065 143 I HN 0.273 nan 8.210 nan 0.000 0.418 144 I N 0.537 121.042 120.570 -0.108 0.000 2.163 144 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 144 I C 2.822 178.876 176.117 -0.106 0.000 1.085 144 I CA 1.466 62.699 61.300 -0.112 0.000 1.347 144 I CB -0.427 37.491 38.000 -0.136 0.000 1.044 144 I HN 0.243 nan 8.210 nan 0.000 0.408 145 R N 0.586 121.027 120.500 -0.098 0.000 2.075 145 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 145 R C 2.341 178.597 176.300 -0.074 0.000 1.126 145 R CA 1.846 57.898 56.100 -0.080 0.000 0.963 145 R CB -0.063 30.197 30.300 -0.068 0.000 0.858 145 R HN 0.192 nan 8.270 nan 0.000 0.435 146 S N 0.440 116.089 115.700 -0.085 0.000 2.371 146 S HA -0.024 4.446 4.470 -0.000 0.000 0.224 146 S C 1.970 176.514 174.600 -0.094 0.000 1.029 146 S CA 0.930 59.079 58.200 -0.084 0.000 0.978 146 S CB -0.067 63.076 63.200 -0.096 0.000 0.833 146 S HN 0.554 nan 8.310 nan 0.000 0.466 147 A N 1.773 124.525 122.820 -0.112 0.000 1.902 147 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 147 A C 1.886 179.404 177.584 -0.110 0.000 1.181 147 A CA 2.021 53.982 52.037 -0.127 0.000 0.623 147 A CB -0.876 18.045 19.000 -0.132 0.000 0.818 147 A HN 0.474 nan 8.150 nan 0.000 0.443 148 D N -0.014 120.335 120.400 -0.085 0.000 2.087 148 D HA -0.085 4.555 4.640 -0.000 0.000 0.192 148 D C 2.015 178.286 176.300 -0.048 0.000 0.993 148 D CA 2.005 55.969 54.000 -0.060 0.000 0.828 148 D CB -0.327 40.440 40.800 -0.055 0.000 0.968 148 D HN 0.323 nan 8.370 nan 0.000 0.448 149 A N -0.512 122.281 122.820 -0.046 0.000 2.067 149 A HA 0.010 4.330 4.320 -0.000 0.000 0.219 149 A C 2.093 179.656 177.584 -0.036 0.000 1.158 149 A CA 0.807 52.825 52.037 -0.031 0.000 0.661 149 A CB -0.401 18.582 19.000 -0.027 0.000 0.801 149 A HN 0.391 nan 8.150 nan 0.000 0.452 150 L N -1.664 119.522 121.223 -0.061 0.000 2.769 150 L HA 0.331 4.671 4.340 -0.000 0.000 0.240 150 L C 1.433 178.239 176.870 -0.106 0.000 1.163 150 L CA 0.473 55.272 54.840 -0.067 0.000 0.962 150 L CB 0.305 42.322 42.059 -0.071 0.000 1.258 150 L HN 0.482 nan 8.230 nan 0.000 0.513 151 G N 0.166 108.898 108.800 -0.114 0.000 2.157 151 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.248 151 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.248 151 G C 0.507 175.201 174.900 -0.343 0.000 0.979 151 G CA 0.021 45.023 45.100 -0.164 0.000 0.650 151 G HN 0.501 nan 8.290 nan 0.000 0.529 152 A N -0.694 121.934 122.820 -0.320 0.000 2.507 152 A HA 0.551 4.870 4.320 -0.000 0.000 0.235 152 A C 0.870 178.208 177.584 -0.411 0.000 1.070 152 A CA 1.311 53.091 52.037 -0.428 0.000 0.768 152 A CB 0.141 18.975 19.000 -0.276 0.000 1.011 152 A HN 0.698 nan 8.150 nan 0.000 0.502 153 H N 0.146 119.122 119.070 -0.157 0.000 2.595 153 H HA 0.416 4.972 4.556 -0.000 0.000 0.265 153 H C 0.962 176.305 175.328 0.025 0.000 0.953 153 H CA 0.635 56.656 56.048 -0.045 0.000 1.197 153 H CB 0.629 30.389 29.762 -0.003 0.000 1.438 153 H HN 0.890 nan 8.280 nan 0.000 0.531 154 G N 0.110 108.950 108.800 0.066 0.000 2.547 154 G HA2 0.399 4.359 3.960 -0.000 0.000 0.291 154 G HA3 0.399 4.359 3.960 -0.000 0.000 0.291 154 G C -2.351 172.561 174.900 0.020 0.000 1.471 154 G CA -0.831 44.318 45.100 0.080 0.000 0.798 154 G HN 0.056 nan 8.290 nan 0.000 0.504 155 L N 0.505 121.730 121.223 0.004 0.000 2.362 155 L HA 0.833 5.173 4.340 -0.000 0.000 0.275 155 L C -0.750 176.112 176.870 -0.014 0.000 0.998 155 L CA -0.964 53.866 54.840 -0.016 0.000 0.820 155 L CB 1.479 43.515 42.059 -0.038 0.000 1.270 155 L HN 0.485 nan 8.230 nan 0.000 0.415 156 I N 5.208 125.774 120.570 -0.006 0.000 2.441 156 I HA 0.496 4.666 4.170 -0.000 0.000 0.295 156 I C -0.839 175.288 176.117 0.016 0.000 0.994 156 I CA -0.968 60.322 61.300 -0.016 0.000 1.144 156 I CB 1.969 39.956 38.000 -0.021 0.000 1.314 156 I HN 0.247 nan 8.210 nan 0.000 0.445 157 V N 5.525 125.444 119.914 0.008 0.000 2.350 157 V HA 0.573 4.693 4.120 -0.000 0.000 0.285 157 V C 0.381 176.482 176.094 0.012 0.000 1.014 157 V CA -0.546 61.761 62.300 0.011 0.000 0.831 157 V CB 1.306 33.113 31.823 -0.027 0.000 1.000 157 V HN 0.853 nan 8.190 nan 0.000 0.433 158 A N 3.830 126.672 122.820 0.037 0.000 2.286 158 A HA 0.950 5.270 4.320 -0.000 0.000 0.286 158 A C 0.717 178.308 177.584 0.011 0.000 1.097 158 A CA 0.375 52.456 52.037 0.074 0.000 0.821 158 A CB 0.677 19.818 19.000 0.234 0.000 1.076 158 A HN 2.149 nan 8.150 nan 0.000 0.490 159 G N -0.304 108.478 108.800 -0.031 0.000 2.757 159 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.638 159 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.638 159 G C -0.440 174.425 174.900 -0.058 0.000 1.344 159 G CA -0.019 45.028 45.100 -0.089 0.000 0.855 159 G HN 1.204 nan 8.290 nan 0.000 0.537 160 H N 0.729 119.789 119.070 -0.017 0.000 2.421 160 H HA 0.547 5.103 4.556 -0.000 0.000 0.241 160 H C 1.116 176.425 175.328 -0.031 0.000 1.428 160 H CA 0.093 56.129 56.048 -0.020 0.000 1.136 160 H CB 0.261 30.017 29.762 -0.010 0.000 1.612 160 H HN 0.827 nan 8.280 nan 0.000 0.537 161 A N 1.013 123.867 122.820 0.056 0.000 3.563 161 A HA 0.759 5.079 4.320 -0.000 0.000 0.195 161 A C 0.576 178.143 177.584 -0.029 0.000 1.891 161 A CA 0.146 52.178 52.037 -0.007 0.000 1.864 161 A CB -0.526 18.439 19.000 -0.058 0.000 1.323 161 A HN 0.425 nan 8.150 nan 0.000 0.390 162 A N -0.051 122.720 122.820 -0.080 0.000 2.351 162 A HA 0.491 4.811 4.320 -0.000 0.000 0.257 162 A C -0.739 176.798 177.584 -0.079 0.000 1.087 162 A CA 0.246 52.234 52.037 -0.082 0.000 0.798 162 A CB -0.016 18.914 19.000 -0.117 0.000 1.033 162 A HN 0.580 nan 8.150 nan 0.000 0.488 163 D N 1.191 121.554 120.400 -0.062 0.000 2.391 163 D HA 0.381 5.021 4.640 -0.000 0.000 0.245 163 D C 0.935 177.160 176.300 -0.125 0.000 1.069 163 D CA -0.479 53.487 54.000 -0.055 0.000 0.831 163 D CB 1.544 42.344 40.800 -0.000 0.000 1.204 163 D HN 0.087 nan 8.370 nan 0.000 0.503 164 V N 3.567 123.344 119.914 -0.228 0.000 2.313 164 V HA -0.305 3.815 4.120 -0.000 0.000 0.253 164 V C 1.121 176.860 176.094 -0.593 0.000 1.070 164 V CA 1.851 63.873 62.300 -0.462 0.000 1.057 164 V CB -0.785 30.597 31.823 -0.735 0.000 0.653 164 V HN 0.659 nan 8.190 nan 0.000 0.450 165 Y N -1.075 119.101 120.300 -0.206 0.000 2.468 165 Y HA 0.274 4.824 4.550 -0.000 0.000 0.268 165 Y C 0.998 176.828 175.900 -0.118 0.000 1.177 165 Y CA -0.924 56.993 58.100 -0.306 0.000 1.265 165 Y CB -0.299 37.888 38.460 -0.453 0.000 1.103 165 Y HN 0.195 nan 8.280 nan 0.000 0.522 166 D N 1.725 122.131 120.400 0.010 0.000 2.488 166 D HA -0.048 4.592 4.640 -0.000 0.000 0.238 166 D C -1.645 174.675 176.300 0.033 0.000 1.138 166 D CA -1.198 52.817 54.000 0.024 0.000 0.873 166 D CB 1.529 42.323 40.800 -0.010 0.000 1.183 166 D HN 0.058 nan 8.370 nan 0.000 0.458 167 P HA -0.174 nan 4.420 nan 0.000 0.217 167 P C 0.978 178.292 177.300 0.024 0.000 1.151 167 P CA 1.700 64.837 63.100 0.061 0.000 0.849 167 P CB 0.229 31.960 31.700 0.053 0.000 0.787 168 K N -0.860 119.544 120.400 0.008 0.000 2.097 168 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 168 K C 2.372 178.958 176.600 -0.023 0.000 1.050 168 K CA 1.495 57.779 56.287 -0.005 0.000 0.938 168 K CB -0.606 31.891 32.500 -0.006 0.000 0.718 168 K HN 0.085 nan 8.250 nan 0.000 0.442 169 S N 0.637 116.313 115.700 -0.040 0.000 2.357 169 S HA -0.095 4.375 4.470 -0.000 0.000 0.221 169 S C 2.056 176.595 174.600 -0.103 0.000 1.031 169 S CA 0.927 59.081 58.200 -0.077 0.000 0.982 169 S CB -0.155 62.975 63.200 -0.118 0.000 0.853 169 S HN 0.060 nan 8.310 nan 0.000 0.458 170 V N 2.058 121.921 119.914 -0.086 0.000 2.255 170 V HA -0.145 3.975 4.120 -0.000 0.000 0.247 170 V C 2.716 178.777 176.094 -0.056 0.000 1.051 170 V CA 2.302 64.551 62.300 -0.085 0.000 1.018 170 V CB -0.810 31.046 31.823 0.056 0.000 0.641 170 V HN 0.453 nan 8.190 nan 0.000 0.445 171 R N -0.196 120.294 120.500 -0.017 0.000 2.091 171 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 171 R C 2.645 178.928 176.300 -0.027 0.000 1.136 171 R CA 1.785 57.878 56.100 -0.010 0.000 0.959 171 R CB -0.440 29.858 30.300 -0.003 0.000 0.856 171 R HN 0.469 nan 8.270 nan 0.000 0.437 172 S N -0.342 115.335 115.700 -0.038 0.000 2.406 172 S HA -0.099 4.371 4.470 -0.000 0.000 0.228 172 S C 1.774 176.340 174.600 -0.057 0.000 1.020 172 S CA 1.339 59.515 58.200 -0.040 0.000 0.965 172 S CB -0.183 62.996 63.200 -0.036 0.000 0.798 172 S HN 0.591 nan 8.310 nan 0.000 0.488 173 S N 0.403 116.049 115.700 -0.089 0.000 2.507 173 S HA -0.041 4.429 4.470 -0.000 0.000 0.235 173 S C 0.718 175.266 174.600 -0.087 0.000 0.988 173 S CA 1.132 59.263 58.200 -0.115 0.000 0.944 173 S CB -1.201 61.880 63.200 -0.197 0.000 0.762 173 S HN 0.518 nan 8.310 nan 0.000 0.526 174 T N 1.310 115.832 114.554 -0.053 0.000 3.720 174 T HA -0.077 4.273 4.350 -0.000 0.000 0.381 174 T C 1.232 175.938 174.700 0.010 0.000 0.763 174 T CA 0.970 63.062 62.100 -0.014 0.000 1.957 174 T CB -2.381 66.483 68.868 -0.008 0.000 1.767 174 T HN 1.719 nan 8.240 nan 0.000 0.743 175 G N -0.538 108.270 108.800 0.014 0.000 2.241 175 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.244 175 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.244 175 G C 1.140 176.030 174.900 -0.018 0.000 0.998 175 G CA 0.633 45.809 45.100 0.126 0.000 0.621 175 G HN 0.758 nan 8.290 nan 0.000 0.519 176 S N 0.004 115.633 115.700 -0.118 0.000 2.447 176 S HA 0.024 4.494 4.470 -0.000 0.000 0.233 176 S C 2.203 176.654 174.600 -0.249 0.000 1.006 176 S CA 1.376 59.492 58.200 -0.141 0.000 0.957 176 S CB -0.128 63.009 63.200 -0.106 0.000 0.773 176 S HN 0.741 nan 8.310 nan 0.000 0.507 177 L N 1.170 122.127 121.223 -0.444 0.000 2.137 177 L HA -0.118 4.222 4.340 -0.000 0.000 0.213 177 L C 1.380 177.901 176.870 -0.581 0.000 1.085 177 L CA 1.892 56.379 54.840 -0.588 0.000 0.760 177 L CB -0.748 40.775 42.059 -0.893 0.000 0.893 177 L HN 0.253 nan 8.230 nan 0.000 0.434 178 F N -1.164 118.624 119.950 -0.271 0.000 2.615 178 F HA 0.039 4.566 4.527 -0.000 0.000 0.297 178 F C 2.486 178.182 175.800 -0.174 0.000 1.124 178 F CA 0.770 58.574 58.000 -0.327 0.000 1.451 178 F CB -0.902 37.814 39.000 -0.473 0.000 1.103 178 F HN 0.331 nan 8.300 nan 0.000 0.569 179 S N -1.287 114.281 115.700 -0.220 0.000 2.520 179 S HA 0.227 4.697 4.470 -0.000 0.000 0.219 179 S C 0.302 174.889 174.600 -0.022 0.000 1.028 179 S CA -0.243 57.760 58.200 -0.328 0.000 0.921 179 S CB 0.202 63.137 63.200 -0.441 0.000 0.844 179 S HN 0.110 nan 8.310 nan 0.000 0.495 180 L N 3.627 124.850 121.223 -0.000 0.000 2.294 180 L HA 0.593 4.933 4.340 -0.000 0.000 0.283 180 L C -3.068 173.841 176.870 0.065 0.000 1.015 180 L CA -1.972 52.884 54.840 0.026 0.000 0.831 180 L CB 1.338 43.380 42.059 -0.029 0.000 1.217 180 L HN -0.022 nan 8.230 nan 0.000 0.420 181 P HA 0.173 nan 4.420 nan 0.000 0.264 181 P C -1.054 176.278 177.300 0.054 0.000 1.193 181 P CA -0.026 63.136 63.100 0.104 0.000 0.763 181 P CB 0.738 32.496 31.700 0.096 0.000 0.810 182 A N 3.368 126.217 122.820 0.047 0.000 2.335 182 A HA 0.610 4.930 4.320 -0.000 0.000 0.304 182 A C -0.889 176.687 177.584 -0.013 0.000 1.118 182 A CA -0.572 51.455 52.037 -0.017 0.000 0.757 182 A CB 1.078 20.024 19.000 -0.091 0.000 1.188 182 A HN 0.315 nan 8.150 nan 0.000 0.460 183 V N 2.983 122.876 119.914 -0.036 0.000 2.604 183 V HA 0.507 4.627 4.120 -0.000 0.000 0.305 183 V C -0.041 176.035 176.094 -0.030 0.000 1.043 183 V CA -0.739 61.540 62.300 -0.035 0.000 0.888 183 V CB 1.820 33.583 31.823 -0.099 0.000 0.995 183 V HN 0.955 nan 8.190 nan 0.000 0.429 184 R N 2.678 123.182 120.500 0.007 0.000 2.312 184 R HA 0.774 5.114 4.340 -0.000 0.000 0.311 184 R C -0.745 175.569 176.300 0.023 0.000 1.004 184 R CA -0.572 55.543 56.100 0.024 0.000 0.902 184 R CB 1.916 32.258 30.300 0.070 0.000 1.073 184 R HN 0.673 nan 8.270 nan 0.000 0.457 185 V N 0.369 120.296 119.914 0.023 0.000 2.876 185 V HA 0.460 4.580 4.120 -0.000 0.000 0.312 185 V C -2.469 173.617 176.094 -0.012 0.000 1.085 185 V CA -2.225 60.085 62.300 0.017 0.000 0.945 185 V CB 2.348 34.191 31.823 0.034 0.000 1.017 185 V HN 0.520 nan 8.190 nan 0.000 0.428 186 P HA 0.093 nan 4.420 nan 0.000 0.218 186 P C 0.437 177.652 177.300 -0.142 0.000 1.152 186 P CA 1.519 64.497 63.100 -0.203 0.000 0.826 186 P CB 0.157 31.747 31.700 -0.182 0.000 0.790 187 S N -4.569 111.092 115.700 -0.065 0.000 2.643 187 S HA 0.450 4.919 4.470 -0.000 0.000 0.270 187 S C -2.554 172.008 174.600 -0.064 0.000 1.166 187 S CA -1.244 56.911 58.200 -0.074 0.000 0.815 187 S CB 1.050 64.182 63.200 -0.115 0.000 1.139 187 S HN -0.288 nan 8.310 nan 0.000 0.472 188 P HA 0.085 nan 4.420 nan 0.000 0.219 188 P C 1.691 178.884 177.300 -0.179 0.000 1.146 188 P CA 1.676 64.523 63.100 -0.422 0.000 0.808 188 P CB -0.466 30.582 31.700 -1.087 0.000 0.779 189 G N 0.366 109.086 108.800 -0.135 0.000 2.476 189 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.218 189 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.218 189 G C 1.603 176.508 174.900 0.009 0.000 1.164 189 G CA 0.948 46.008 45.100 -0.066 0.000 0.768 189 G HN 0.345 nan 8.290 nan 0.000 0.560 190 E N -0.039 120.177 120.200 0.027 0.000 2.106 190 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 190 E C 2.617 179.297 176.600 0.134 0.000 0.984 190 E CA 1.039 57.477 56.400 0.064 0.000 0.806 190 E CB -0.071 29.651 29.700 0.036 0.000 0.750 190 E HN 0.274 nan 8.360 nan 0.000 0.458 191 V N 1.233 121.248 119.914 0.168 0.000 2.343 191 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 191 V C 2.493 178.792 176.094 0.342 0.000 1.051 191 V CA 1.490 63.967 62.300 0.295 0.000 1.036 191 V CB -0.399 31.680 31.823 0.426 0.000 0.654 191 V HN 0.412 nan 8.190 nan 0.000 0.451 192 M N -0.474 119.257 119.600 0.218 0.000 2.175 192 M HA -0.118 4.362 4.480 -0.000 0.000 0.264 192 M C 1.977 178.355 176.300 0.129 0.000 1.063 192 M CA 1.436 56.831 55.300 0.159 0.000 1.119 192 M CB -1.266 31.371 32.600 0.063 0.000 1.377 192 M HN 0.360 nan 8.290 nan 0.000 0.415 193 D N -0.941 119.536 120.400 0.128 0.000 2.123 193 D HA -0.208 4.432 4.640 -0.000 0.000 0.196 193 D C 1.747 178.137 176.300 0.151 0.000 0.992 193 D CA 1.084 55.151 54.000 0.111 0.000 0.833 193 D CB -0.305 40.557 40.800 0.104 0.000 0.954 193 D HN 0.548 nan 8.370 nan 0.000 0.455 194 W N 1.388 122.697 121.300 0.015 0.000 2.409 194 W HA -0.130 4.530 4.660 -0.000 0.000 0.299 194 W C 2.059 178.568 176.519 -0.016 0.000 1.203 194 W CA 0.850 58.197 57.345 0.003 0.000 1.298 194 W CB -0.323 29.147 29.460 0.016 0.000 1.127 194 W HN -0.264 nan 8.180 nan 0.000 0.528 195 V N 1.389 121.312 119.914 0.015 0.000 2.295 195 V HA -0.302 3.817 4.120 -0.000 0.000 0.246 195 V C 2.422 178.407 176.094 -0.182 0.000 1.049 195 V CA 2.331 64.524 62.300 -0.179 0.000 1.024 195 V CB -0.972 30.880 31.823 0.048 0.000 0.648 195 V HN 0.118 nan 8.190 nan 0.000 0.447 196 E N 0.362 120.518 120.200 -0.073 0.000 2.153 196 E HA -0.187 4.162 4.350 -0.000 0.000 0.194 196 E C 2.328 178.864 176.600 -0.106 0.000 0.988 196 E CA 1.485 57.844 56.400 -0.068 0.000 0.811 196 E CB -0.482 29.204 29.700 -0.024 0.000 0.746 196 E HN 0.598 nan 8.360 nan 0.000 0.466 197 A N 1.635 124.377 122.820 -0.131 0.000 1.898 197 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 197 A C 2.117 179.568 177.584 -0.221 0.000 1.181 197 A CA 1.081 53.031 52.037 -0.145 0.000 0.620 197 A CB -0.193 18.739 19.000 -0.114 0.000 0.819 197 A HN -0.001 nan 8.150 nan 0.000 0.442 198 R N -0.165 120.109 120.500 -0.377 0.000 2.092 198 R HA -0.008 4.332 4.340 -0.000 0.000 0.231 198 R C 2.125 178.268 176.300 -0.261 0.000 1.119 198 R CA 1.402 57.255 56.100 -0.411 0.000 0.970 198 R CB -0.755 29.126 30.300 -0.699 0.000 0.864 198 R HN 0.589 nan 8.270 nan 0.000 0.440 199 R N 0.035 120.408 120.500 -0.211 0.000 2.120 199 R HA -0.002 4.338 4.340 -0.000 0.000 0.234 199 R C 2.136 178.379 176.300 -0.095 0.000 1.123 199 R CA 1.418 57.442 56.100 -0.127 0.000 0.975 199 R CB -0.260 29.986 30.300 -0.090 0.000 0.866 199 R HN 0.205 nan 8.270 nan 0.000 0.446 200 A N 0.659 123.421 122.820 -0.096 0.000 1.930 200 A HA 0.042 4.362 4.320 -0.000 0.000 0.215 200 A C 2.167 179.712 177.584 -0.066 0.000 1.176 200 A CA 1.266 53.263 52.037 -0.068 0.000 0.632 200 A CB -0.379 18.586 19.000 -0.059 0.000 0.819 200 A HN 0.351 nan 8.150 nan 0.000 0.445 201 A N -1.758 121.010 122.820 -0.086 0.000 2.209 201 A HA 0.387 4.707 4.320 -0.000 0.000 0.212 201 A C 1.629 179.171 177.584 -0.070 0.000 1.158 201 A CA 1.439 53.430 52.037 -0.077 0.000 0.742 201 A CB -0.697 18.247 19.000 -0.094 0.000 0.790 201 A HN 1.781 nan 8.150 nan 0.000 0.472 202 G N -2.637 106.119 108.800 -0.074 0.000 2.164 202 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.154 202 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.154 202 G C 0.090 174.956 174.900 -0.056 0.000 1.014 202 G CA 0.071 45.138 45.100 -0.055 0.000 0.683 202 G HN 0.546 nan 8.290 nan 0.000 0.500 203 T N 3.088 117.592 114.554 -0.084 0.000 2.842 203 T HA 0.546 4.896 4.350 -0.000 0.000 0.308 203 T C -2.628 172.027 174.700 -0.075 0.000 1.041 203 T CA -1.203 60.850 62.100 -0.077 0.000 0.964 203 T CB 2.548 71.342 68.868 -0.123 0.000 0.972 203 T HN 0.085 nan 8.240 nan 0.000 0.460 204 P HA 0.268 nan 4.420 nan 0.000 0.231 204 P C -0.101 177.218 177.300 0.031 0.000 1.811 204 P CA -0.357 62.740 63.100 -0.005 0.000 1.051 204 P CB -0.451 31.258 31.700 0.014 0.000 1.951 205 I N 2.558 123.126 120.570 -0.004 0.000 2.668 205 I HA -0.003 4.167 4.170 -0.000 0.000 0.285 205 I C 1.102 177.291 176.117 0.119 0.000 1.168 205 I CA -0.230 61.104 61.300 0.057 0.000 1.424 205 I CB 0.724 38.684 38.000 -0.067 0.000 1.377 205 I HN 0.085 nan 8.210 nan 0.000 0.560 206 V N 6.478 126.516 119.914 0.207 0.000 2.427 206 V HA 0.408 4.528 4.120 -0.000 0.000 0.286 206 V C -0.048 176.194 176.094 0.247 0.000 1.034 206 V CA -0.899 61.550 62.300 0.249 0.000 0.893 206 V CB 1.651 33.710 31.823 0.394 0.000 0.982 206 V HN 0.447 nan 8.190 nan 0.000 0.452 207 L N 5.469 126.808 121.223 0.193 0.000 2.369 207 L HA 0.359 4.699 4.340 -0.000 0.000 0.279 207 L C -0.319 176.629 176.870 0.129 0.000 1.108 207 L CA 0.039 54.975 54.840 0.159 0.000 0.852 207 L CB 1.317 43.473 42.059 0.161 0.000 1.169 207 L HN 0.625 nan 8.230 nan 0.000 0.452 208 V N 3.669 123.628 119.914 0.075 0.000 2.304 208 V HA 0.374 4.494 4.120 -0.000 0.000 0.278 208 V C 0.861 176.925 176.094 -0.049 0.000 1.018 208 V CA -0.691 61.590 62.300 -0.033 0.000 0.814 208 V CB 1.311 33.030 31.823 -0.173 0.000 1.021 208 V HN 0.882 nan 8.190 nan 0.000 0.440 209 G N 3.269 112.050 108.800 -0.032 0.000 2.527 209 G HA2 0.519 4.479 3.960 -0.000 0.000 0.248 209 G HA3 0.519 4.479 3.960 -0.000 0.000 0.248 209 G C 0.130 175.004 174.900 -0.044 0.000 1.231 209 G CA 0.061 45.143 45.100 -0.031 0.000 0.838 209 G HN 0.734 nan 8.290 nan 0.000 0.570 210 T N -1.331 113.200 114.554 -0.038 0.000 2.841 210 T HA 0.625 4.975 4.350 -0.000 0.000 0.283 210 T C -1.194 173.498 174.700 -0.013 0.000 1.000 210 T CA -0.847 61.233 62.100 -0.032 0.000 0.977 210 T CB 2.379 71.220 68.868 -0.046 0.000 0.979 210 T HN 0.513 nan 8.240 nan 0.000 0.446 211 D N 0.420 120.819 120.400 -0.001 0.000 2.769 211 D HA 0.172 4.812 4.640 -0.000 0.000 0.219 211 D C 1.048 177.369 176.300 0.035 0.000 1.245 211 D CA -0.570 53.438 54.000 0.012 0.000 0.801 211 D CB 1.660 42.475 40.800 0.025 0.000 1.598 211 D HN 0.703 nan 8.370 nan 0.000 0.485 212 E N 1.093 121.313 120.200 0.034 0.000 2.160 212 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 212 E C 0.183 176.944 176.600 0.268 0.000 0.991 212 E CA 1.254 57.715 56.400 0.101 0.000 0.810 212 E CB -0.113 29.620 29.700 0.055 0.000 0.742 212 E HN 0.391 nan 8.360 nan 0.000 0.466 213 H N 0.524 119.596 119.070 0.003 0.000 2.524 213 H HA 0.396 4.952 4.556 -0.000 0.000 0.297 213 H C 0.341 175.669 175.328 0.000 0.000 1.115 213 H CA -0.091 55.959 56.048 0.003 0.000 1.027 213 H CB 0.273 30.040 29.762 0.008 0.000 1.591 213 H HN 0.243 nan 8.280 nan 0.000 0.543 214 G N -0.413 108.446 108.800 0.098 0.000 2.599 214 G HA2 -0.004 3.955 3.960 -0.000 0.000 0.264 214 G HA3 -0.004 3.955 3.960 -0.000 0.000 0.264 214 G C 0.573 175.486 174.900 0.020 0.000 1.200 214 G CA -0.398 44.729 45.100 0.045 0.000 0.896 214 G HN 0.202 nan 8.290 nan 0.000 0.536 215 D N -1.470 118.941 120.400 0.020 0.000 2.219 215 D HA -0.029 4.611 4.640 -0.000 0.000 0.205 215 D C 1.190 177.492 176.300 0.003 0.000 0.970 215 D CA 1.163 55.177 54.000 0.023 0.000 0.851 215 D CB -0.028 40.805 40.800 0.054 0.000 0.943 215 D HN 0.467 nan 8.370 nan 0.000 0.488 216 C N -0.136 119.150 119.300 -0.023 0.000 3.082 216 C HA 0.430 4.890 4.460 -0.000 0.000 0.324 216 C C -1.006 173.904 174.990 -0.134 0.000 1.210 216 C CA -1.214 57.767 59.018 -0.063 0.000 1.366 216 C CB 1.636 29.359 27.740 -0.029 0.000 1.756 216 C HN -0.132 nan 8.230 nan 0.000 0.485 217 D N 1.820 122.072 120.400 -0.247 0.000 2.455 217 D HA 0.081 4.721 4.640 -0.000 0.000 0.241 217 D C 1.208 177.248 176.300 -0.432 0.000 1.138 217 D CA 0.232 53.953 54.000 -0.466 0.000 0.877 217 D CB 1.728 41.961 40.800 -0.944 0.000 1.187 217 D HN 0.588 nan 8.370 nan 0.000 0.451 218 V N 3.588 123.346 119.914 -0.261 0.000 2.453 218 V HA -0.279 3.841 4.120 -0.000 0.000 0.252 218 V C 1.648 177.848 176.094 0.176 0.000 1.068 218 V CA 1.877 64.210 62.300 0.055 0.000 1.070 218 V CB -0.521 31.392 31.823 0.150 0.000 0.664 218 V HN 0.613 nan 8.190 nan 0.000 0.461 219 F N -0.999 119.058 119.950 0.177 0.000 2.710 219 F HA 0.226 4.753 4.527 -0.000 0.000 0.298 219 F C 1.578 177.429 175.800 0.086 0.000 1.137 219 F CA 0.569 58.652 58.000 0.138 0.000 1.444 219 F CB -0.551 38.504 39.000 0.092 0.000 1.111 219 F HN 0.138 nan 8.300 nan 0.000 0.580 220 D N 0.176 120.518 120.400 -0.095 0.000 2.339 220 D HA 0.062 4.702 4.640 -0.000 0.000 0.217 220 D C -0.331 175.937 176.300 -0.053 0.000 1.050 220 D CA 0.265 54.248 54.000 -0.028 0.000 0.856 220 D CB 0.035 40.770 40.800 -0.108 0.000 0.922 220 D HN 0.284 nan 8.370 nan 0.000 0.518 221 F N 1.155 120.962 119.950 -0.238 0.000 2.470 221 F HA 0.258 4.785 4.527 0.000 0.000 0.329 221 F C 0.000 175.515 175.800 -0.475 0.000 1.072 221 F CA -1.176 56.559 58.000 -0.441 0.000 0.989 221 F CB 1.445 40.052 39.000 -0.654 0.000 1.193 221 F HN -0.361 nan 8.300 nan 0.000 0.481 222 D N 4.386 123.912 120.400 -1.456 0.000 2.468 222 D HA 0.108 4.748 4.640 -0.000 0.000 0.218 222 D C 0.093 175.942 176.300 -0.751 0.000 1.155 222 D CA 0.104 53.572 54.000 -0.885 0.000 0.924 222 D CB -0.275 40.073 40.800 -0.754 0.000 1.029 222 D HN 0.385 nan 8.370 nan 0.000 0.515 223 F N 0.867 120.763 119.950 -0.090 0.000 2.797 223 F HA 0.003 4.530 4.527 -0.000 0.000 0.302 223 F C 2.533 178.340 175.800 0.012 0.000 1.130 223 F CA 0.397 58.441 58.000 0.073 0.000 1.387 223 F CB -0.178 38.882 39.000 0.100 0.000 1.107 223 F HN 0.340 nan 8.300 nan 0.000 0.577 224 T N -2.021 112.586 114.554 0.089 0.000 2.962 224 T HA -0.147 4.203 4.350 -0.000 0.000 0.270 224 T C 1.004 175.741 174.700 0.061 0.000 1.088 224 T CA 0.159 62.294 62.100 0.059 0.000 1.127 224 T CB -0.558 68.316 68.868 0.009 0.000 0.883 224 T HN 0.445 nan 8.240 nan 0.000 0.493 225 Q N 2.285 122.105 119.800 0.034 0.000 2.368 225 Q HA 0.322 4.662 4.340 -0.000 0.000 0.237 225 Q C -2.667 173.427 176.000 0.158 0.000 0.987 225 Q CA -2.426 53.412 55.803 0.059 0.000 0.896 225 Q CB 0.074 28.808 28.738 -0.006 0.000 1.241 225 Q HN 0.117 nan 8.270 nan 0.000 0.485 226 P HA 0.030 nan 4.420 nan 0.000 0.267 226 P C -1.008 176.504 177.300 0.353 0.000 1.209 226 P CA 0.206 63.482 63.100 0.293 0.000 0.763 226 P CB 0.676 32.519 31.700 0.238 0.000 0.816 227 T N 3.925 118.746 114.554 0.445 0.000 2.921 227 T HA 0.389 4.739 4.350 -0.000 0.000 0.297 227 T C -0.761 174.189 174.700 0.417 0.000 1.013 227 T CA -0.393 61.942 62.100 0.392 0.000 0.990 227 T CB 1.147 70.240 68.868 0.376 0.000 1.023 227 T HN 0.170 nan 8.240 nan 0.000 0.447 228 L N 4.266 125.723 121.223 0.390 0.000 2.294 228 L HA 0.667 5.007 4.340 -0.000 0.000 0.283 228 L C -1.133 175.825 176.870 0.147 0.000 1.015 228 L CA -0.830 54.207 54.840 0.329 0.000 0.831 228 L CB 0.835 43.112 42.059 0.364 0.000 1.217 228 L HN 0.586 nan 8.230 nan 0.000 0.420 229 L N 6.056 127.319 121.223 0.066 0.000 2.264 229 L HA 0.504 4.844 4.340 -0.000 0.000 0.289 229 L C -1.034 175.784 176.870 -0.088 0.000 1.044 229 L CA -0.046 54.792 54.840 -0.002 0.000 0.807 229 L CB 0.850 42.894 42.059 -0.026 0.000 1.192 229 L HN 0.516 nan 8.230 nan 0.000 0.425 230 L N 6.364 127.511 121.223 -0.127 0.000 2.264 230 L HA 0.436 4.776 4.340 -0.000 0.000 0.289 230 L C -0.695 176.085 176.870 -0.151 0.000 1.044 230 L CA -0.590 54.118 54.840 -0.219 0.000 0.807 230 L CB 1.169 43.039 42.059 -0.315 0.000 1.192 230 L HN 0.476 nan 8.230 nan 0.000 0.425 231 I N 2.324 122.814 120.570 -0.134 0.000 2.378 231 I HA 0.501 4.671 4.170 -0.000 0.000 0.291 231 I C 0.831 176.991 176.117 0.071 0.000 0.992 231 I CA 0.048 61.290 61.300 -0.097 0.000 1.154 231 I CB 1.776 39.604 38.000 -0.288 0.000 1.315 231 I HN 0.569 nan 8.210 nan 0.000 0.448 232 G N 4.656 113.502 108.800 0.077 0.000 2.557 232 G HA2 0.259 4.219 3.960 -0.000 0.000 0.292 232 G HA3 0.259 4.219 3.960 -0.000 0.000 0.292 232 G C -0.195 174.850 174.900 0.242 0.000 1.237 232 G CA -0.524 44.654 45.100 0.130 0.000 0.978 232 G HN 0.654 nan 8.290 nan 0.000 0.498 233 N N -1.104 117.681 118.700 0.142 0.000 2.458 233 N HA 0.112 4.852 4.740 -0.000 0.000 0.271 233 N C 0.727 176.289 175.510 0.088 0.000 1.210 233 N CA -0.260 52.854 53.050 0.107 0.000 0.978 233 N CB 1.597 40.068 38.487 -0.027 0.000 1.206 233 N HN 0.374 nan 8.380 nan 0.000 0.536 234 E N -0.357 119.887 120.200 0.074 0.000 2.077 234 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 234 E C 1.467 178.083 176.600 0.027 0.000 0.989 234 E CA 2.298 58.731 56.400 0.056 0.000 0.800 234 E CB -0.328 29.400 29.700 0.047 0.000 0.746 234 E HN 0.864 nan 8.360 nan 0.000 0.452 235 T N -2.338 112.225 114.554 0.015 0.000 3.023 235 T HA 0.347 4.697 4.350 -0.000 0.000 0.249 235 T C 1.574 176.276 174.700 0.004 0.000 1.050 235 T CA 0.558 62.662 62.100 0.006 0.000 1.088 235 T CB 0.195 69.064 68.868 0.001 0.000 0.946 235 T HN 0.121 nan 8.240 nan 0.000 0.480 236 A N 0.201 123.027 122.820 0.010 0.000 2.259 236 A HA 0.716 5.036 4.320 -0.000 0.000 0.213 236 A C 1.528 179.123 177.584 0.018 0.000 1.209 236 A CA 0.686 52.730 52.037 0.011 0.000 0.910 236 A CB -0.524 18.485 19.000 0.014 0.000 0.946 236 A HN 1.309 nan 8.150 nan 0.000 0.497 237 G N -0.537 108.279 108.800 0.027 0.000 2.645 237 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.239 237 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.239 237 G C -0.171 174.764 174.900 0.059 0.000 1.331 237 G CA -0.256 44.865 45.100 0.035 0.000 0.890 237 G HN 0.698 nan 8.290 nan 0.000 0.572 238 L N 1.113 122.375 121.223 0.065 0.000 2.485 238 L HA 0.373 4.713 4.340 -0.000 0.000 0.275 238 L C 1.802 178.749 176.870 0.128 0.000 1.207 238 L CA 0.332 55.236 54.840 0.107 0.000 0.855 238 L CB 0.753 42.872 42.059 0.100 0.000 1.114 238 L HN 1.039 nan 8.230 nan 0.000 0.485 239 S N 1.600 117.415 115.700 0.191 0.000 2.596 239 S HA 0.073 4.543 4.470 -0.000 0.000 0.260 239 S C 0.786 175.459 174.600 0.122 0.000 1.336 239 S CA -0.501 57.782 58.200 0.139 0.000 0.993 239 S CB 0.697 63.978 63.200 0.134 0.000 0.923 239 S HN 0.633 nan 8.310 nan 0.000 0.567 240 N N 1.152 119.887 118.700 0.059 0.000 2.331 240 N HA 0.066 4.806 4.740 -0.000 0.000 0.180 240 N C 1.848 177.369 175.510 0.018 0.000 1.019 240 N CA 1.286 54.359 53.050 0.039 0.000 0.881 240 N CB -0.775 37.721 38.487 0.015 0.000 0.972 240 N HN 0.763 nan 8.380 nan 0.000 0.435 241 A N -0.276 122.525 122.820 -0.032 0.000 1.933 241 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 241 A C 1.873 179.387 177.584 -0.116 0.000 1.175 241 A CA 0.981 52.939 52.037 -0.132 0.000 0.628 241 A CB -0.928 17.917 19.000 -0.257 0.000 0.814 241 A HN 0.449 nan 8.150 nan 0.000 0.444 242 W N -0.547 120.757 121.300 0.007 0.000 2.453 242 W HA 0.022 4.682 4.660 0.000 0.000 0.289 242 W C 2.563 179.089 176.519 0.011 0.000 1.215 242 W CA 0.702 58.056 57.345 0.015 0.000 1.297 242 W CB -0.003 29.472 29.460 0.024 0.000 1.113 242 W HN 0.208 nan 8.180 nan 0.000 0.551 243 R N -0.530 120.115 120.500 0.242 0.000 2.127 243 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 243 R C 1.894 178.248 176.300 0.091 0.000 1.134 243 R CA 1.779 57.961 56.100 0.137 0.000 0.975 243 R CB -0.788 29.567 30.300 0.093 0.000 0.865 243 R HN 0.065 nan 8.270 nan 0.000 0.447 244 T N 0.935 115.530 114.554 0.068 0.000 2.951 244 T HA 0.030 4.380 4.350 -0.000 0.000 0.268 244 T C 1.632 176.351 174.700 0.031 0.000 1.073 244 T CA 0.776 62.893 62.100 0.027 0.000 1.134 244 T CB 0.090 68.955 68.868 -0.005 0.000 0.884 244 T HN 0.140 nan 8.240 nan 0.000 0.479 245 L N 0.328 121.596 121.223 0.074 0.000 2.446 245 L HA 0.174 4.514 4.340 -0.000 0.000 0.219 245 L C 0.840 177.788 176.870 0.129 0.000 1.116 245 L CA -0.299 54.599 54.840 0.098 0.000 0.844 245 L CB -0.171 41.965 42.059 0.129 0.000 0.970 245 L HN 0.200 nan 8.230 nan 0.000 0.457 246 C N 1.521 120.900 119.300 0.132 0.000 2.634 246 C HA -0.052 4.408 4.460 -0.000 0.000 0.418 246 C C 1.762 176.738 174.990 -0.023 0.000 1.373 246 C CA -0.631 58.436 59.018 0.083 0.000 1.756 246 C CB 0.091 27.874 27.740 0.072 0.000 2.589 246 C HN 0.444 nan 8.230 nan 0.000 0.602 247 D N 0.716 121.070 120.400 -0.077 0.000 2.194 247 D HA 0.012 4.652 4.640 -0.000 0.000 0.204 247 D C -0.163 175.744 176.300 -0.655 0.000 0.964 247 D CA 1.665 55.449 54.000 -0.359 0.000 0.846 247 D CB 0.189 40.788 40.800 -0.335 0.000 0.962 247 D HN 0.704 nan 8.370 nan 0.000 0.490 248 Y N -1.060 119.245 120.300 0.009 0.000 2.609 248 Y HA 0.343 4.893 4.550 -0.000 0.000 0.336 248 Y C -0.202 175.633 175.900 -0.109 0.000 1.129 248 Y CA -1.025 57.050 58.100 -0.042 0.000 1.040 248 Y CB 1.788 40.211 38.460 -0.062 0.000 1.310 248 Y HN -0.438 nan 8.280 nan 0.000 0.460 249 T N 2.575 117.173 114.554 0.074 0.000 2.841 249 T HA 0.677 5.027 4.350 -0.000 0.000 0.283 249 T C -0.842 173.821 174.700 -0.062 0.000 1.000 249 T CA -0.762 61.333 62.100 -0.009 0.000 0.977 249 T CB 1.311 70.192 68.868 0.022 0.000 0.979 249 T HN 0.642 nan 8.240 nan 0.000 0.446 250 V N 0.108 119.961 119.914 -0.101 0.000 3.001 250 V HA 1.028 5.148 4.120 -0.000 0.000 0.314 250 V C -0.580 175.490 176.094 -0.041 0.000 1.099 250 V CA -1.016 61.224 62.300 -0.102 0.000 0.989 250 V CB 2.035 33.761 31.823 -0.160 0.000 1.040 250 V HN 1.010 nan 8.190 nan 0.000 0.434 251 S N 3.138 118.815 115.700 -0.039 0.000 2.548 251 S HA 0.699 5.169 4.470 -0.000 0.000 0.276 251 S C -0.880 173.714 174.600 -0.009 0.000 1.129 251 S CA -0.791 57.403 58.200 -0.010 0.000 0.931 251 S CB 1.599 64.803 63.200 0.007 0.000 1.068 251 S HN 0.893 nan 8.310 nan 0.000 0.480 252 I N 3.969 124.554 120.570 0.026 0.000 2.505 252 I HA 0.293 4.463 4.170 -0.000 0.000 0.287 252 I C -1.813 174.343 176.117 0.064 0.000 1.104 252 I CA -2.187 59.148 61.300 0.058 0.000 1.387 252 I CB -0.523 37.511 38.000 0.056 0.000 1.404 252 I HN 0.538 nan 8.210 nan 0.000 0.528 253 P HA 0.204 nan 4.420 nan 0.000 0.268 253 P C -0.560 176.789 177.300 0.082 0.000 1.205 253 P CA -0.095 63.058 63.100 0.089 0.000 0.771 253 P CB 0.888 32.671 31.700 0.138 0.000 0.858 254 M N 1.095 120.736 119.600 0.068 0.000 2.777 254 M HA 0.450 4.930 4.480 -0.000 0.000 0.307 254 M C 1.228 177.558 176.300 0.049 0.000 1.228 254 M CA -1.007 54.328 55.300 0.058 0.000 0.871 254 M CB 1.581 34.217 32.600 0.059 0.000 1.721 254 M HN 0.325 nan 8.290 nan 0.000 0.487 255 A N 0.520 123.364 122.820 0.040 0.000 1.930 255 A HA 0.401 4.721 4.320 -0.000 0.000 0.215 255 A C 0.959 178.561 177.584 0.030 0.000 1.176 255 A CA 1.600 53.657 52.037 0.032 0.000 0.632 255 A CB -0.281 18.733 19.000 0.024 0.000 0.819 255 A HN 0.920 nan 8.150 nan 0.000 0.445 256 G N -2.430 106.391 108.800 0.034 0.000 2.870 256 G HA2 0.408 4.368 3.960 -0.000 0.000 0.299 256 G HA3 0.408 4.368 3.960 -0.000 0.000 0.299 256 G C 0.322 175.251 174.900 0.048 0.000 1.324 256 G CA 0.567 45.688 45.100 0.034 0.000 0.808 256 G HN 0.353 nan 8.290 nan 0.000 0.535 257 S N -0.394 115.335 115.700 0.048 0.000 2.603 257 S HA 0.368 4.838 4.470 -0.000 0.000 0.220 257 S C 1.630 176.261 174.600 0.053 0.000 0.967 257 S CA 0.777 59.018 58.200 0.068 0.000 0.920 257 S CB 0.345 63.584 63.200 0.065 0.000 0.773 257 S HN 0.930 nan 8.310 nan 0.000 0.529 258 A N 2.257 125.100 122.820 0.038 0.000 2.172 258 A HA 0.391 4.711 4.320 -0.000 0.000 0.215 258 A C 1.339 178.938 177.584 0.024 0.000 1.610 258 A CA 0.302 52.355 52.037 0.027 0.000 0.606 258 A CB -1.229 17.783 19.000 0.020 0.000 1.182 258 A HN 0.401 nan 8.150 nan 0.000 0.499 259 S N -1.167 114.545 115.700 0.021 0.000 2.572 259 S HA 0.366 4.836 4.470 -0.000 0.000 0.267 259 S C 0.319 174.930 174.600 0.018 0.000 1.361 259 S CA 0.470 58.679 58.200 0.016 0.000 1.009 259 S CB 0.157 63.365 63.200 0.013 0.000 0.888 259 S HN 0.936 nan 8.310 nan 0.000 0.553 260 S N 0.905 116.611 115.700 0.011 0.000 2.720 260 S HA 0.704 5.174 4.470 -0.000 0.000 0.287 260 S C -1.559 173.043 174.600 0.004 0.000 1.168 260 S CA -0.893 57.312 58.200 0.008 0.000 0.832 260 S CB 0.489 63.687 63.200 -0.004 0.000 1.166 260 S HN 0.632 nan 8.310 nan 0.000 0.493 261 L N 2.588 123.811 121.223 0.000 0.000 2.325 261 L HA 0.512 4.852 4.340 -0.000 0.000 0.278 261 L C 0.240 177.105 176.870 -0.009 0.000 1.023 261 L CA -0.945 53.892 54.840 -0.006 0.000 0.811 261 L CB 1.440 43.493 42.059 -0.010 0.000 1.249 261 L HN 0.841 nan 8.230 nan 0.000 0.431 262 N N 1.187 119.881 118.700 -0.010 0.000 2.345 262 N HA -0.007 4.733 4.740 -0.000 0.000 0.243 262 N C 0.886 176.380 175.510 -0.026 0.000 1.246 262 N CA 0.794 53.840 53.050 -0.008 0.000 0.863 262 N CB 1.267 39.748 38.487 -0.010 0.000 1.096 262 N HN 0.741 nan 8.380 nan 0.000 0.446 263 A N 3.258 126.068 122.820 -0.016 0.000 1.930 263 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 263 A C 2.143 179.611 177.584 -0.193 0.000 1.175 263 A CA 1.725 53.714 52.037 -0.081 0.000 0.627 263 A CB -1.319 17.679 19.000 -0.003 0.000 0.815 263 A HN 0.846 nan 8.150 nan 0.000 0.443 264 A N 0.278 123.001 122.820 -0.161 0.000 1.898 264 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 264 A C 1.874 179.378 177.584 -0.134 0.000 1.181 264 A CA 1.614 53.541 52.037 -0.184 0.000 0.620 264 A CB -0.798 18.131 19.000 -0.119 0.000 0.819 264 A HN 0.704 nan 8.150 nan 0.000 0.442 265 N N 0.195 118.840 118.700 -0.090 0.000 2.120 265 N HA -0.078 4.662 4.740 -0.000 0.000 0.188 265 N C 1.935 177.401 175.510 -0.073 0.000 1.024 265 N CA 1.109 54.117 53.050 -0.071 0.000 0.852 265 N CB -0.245 38.214 38.487 -0.048 0.000 1.003 265 N HN 0.492 nan 8.380 nan 0.000 0.424 266 A N 1.045 123.818 122.820 -0.078 0.000 1.898 266 A HA 0.043 4.363 4.320 -0.000 0.000 0.216 266 A C 2.290 179.817 177.584 -0.096 0.000 1.181 266 A CA 1.586 53.581 52.037 -0.069 0.000 0.620 266 A CB -0.764 18.198 19.000 -0.064 0.000 0.819 266 A HN 0.342 nan 8.150 nan 0.000 0.442 267 A N -1.037 121.696 122.820 -0.146 0.000 1.969 267 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 267 A C 2.259 179.755 177.584 -0.146 0.000 1.169 267 A CA 2.118 54.047 52.037 -0.179 0.000 0.635 267 A CB -1.064 17.776 19.000 -0.267 0.000 0.810 267 A HN 0.423 nan 8.150 nan 0.000 0.445 268 T N 0.326 114.809 114.554 -0.118 0.000 2.777 268 T HA 0.018 4.368 4.350 -0.000 0.000 0.266 268 T C 2.244 176.923 174.700 -0.035 0.000 1.040 268 T CA 1.397 63.448 62.100 -0.083 0.000 1.141 268 T CB -0.421 68.400 68.868 -0.077 0.000 0.868 268 T HN 0.574 nan 8.240 nan 0.000 0.444 269 A N 1.011 123.814 122.820 -0.029 0.000 1.940 269 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 269 A C 2.244 179.859 177.584 0.052 0.000 1.176 269 A CA 1.300 53.356 52.037 0.032 0.000 0.631 269 A CB -0.693 18.318 19.000 0.018 0.000 0.814 269 A HN 0.542 nan 8.150 nan 0.000 0.446 270 I N -1.157 119.379 120.570 -0.058 0.000 2.400 270 I HA -0.101 4.069 4.170 -0.000 0.000 0.248 270 I C 2.073 177.993 176.117 -0.330 0.000 1.109 270 I CA 0.196 61.393 61.300 -0.171 0.000 1.425 270 I CB -0.195 37.707 38.000 -0.164 0.000 1.094 270 I HN 0.162 nan 8.210 nan 0.000 0.425 271 L N 0.415 121.491 121.223 -0.245 0.000 2.013 271 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 271 L C 2.575 179.325 176.870 -0.200 0.000 1.073 271 L CA 2.062 56.753 54.840 -0.249 0.000 0.753 271 L CB -1.538 40.418 42.059 -0.171 0.000 0.890 271 L HN 0.321 nan 8.230 nan 0.000 0.432 272 Y N 0.837 121.031 120.300 -0.177 0.000 2.165 272 Y HA -0.291 4.259 4.550 -0.000 0.000 0.286 272 Y C 2.600 178.428 175.900 -0.120 0.000 1.155 272 Y CA 2.115 60.141 58.100 -0.124 0.000 1.164 272 Y CB -0.184 38.224 38.460 -0.085 0.000 0.978 272 Y HN 0.317 nan 8.280 nan 0.000 0.513 273 E N 0.760 120.713 120.200 -0.412 0.000 2.077 273 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 273 E C 2.258 178.629 176.600 -0.382 0.000 0.989 273 E CA 1.583 57.739 56.400 -0.407 0.000 0.800 273 E CB -0.667 28.960 29.700 -0.121 0.000 0.746 273 E HN 0.518 nan 8.360 nan 0.000 0.452 274 A N 0.167 122.678 122.820 -0.515 0.000 1.883 274 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 274 A C 2.536 179.995 177.584 -0.209 0.000 1.186 274 A CA 1.766 53.585 52.037 -0.363 0.000 0.624 274 A CB -0.913 17.800 19.000 -0.479 0.000 0.822 274 A HN 0.204 nan 8.150 nan 0.000 0.444 275 V N 0.078 119.830 119.914 -0.270 0.000 2.332 275 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 275 V C 2.671 178.634 176.094 -0.219 0.000 1.055 275 V CA 2.357 64.534 62.300 -0.205 0.000 1.038 275 V CB -0.816 30.905 31.823 -0.171 0.000 0.651 275 V HN 0.661 nan 8.190 nan 0.000 0.450 276 R N -0.270 119.999 120.500 -0.384 0.000 2.073 276 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 276 R C 2.403 178.623 176.300 -0.133 0.000 1.134 276 R CA 1.886 57.805 56.100 -0.302 0.000 0.952 276 R CB -0.213 29.802 30.300 -0.475 0.000 0.850 276 R HN 0.603 nan 8.270 nan 0.000 0.433 277 Q N -0.345 119.400 119.800 -0.092 0.000 2.124 277 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 277 Q C 2.192 178.185 176.000 -0.011 0.000 0.977 277 Q CA 1.481 57.278 55.803 -0.011 0.000 0.850 277 Q CB -0.029 28.750 28.738 0.068 0.000 0.901 277 Q HN 0.340 nan 8.270 nan 0.000 0.429 278 R N 0.148 120.635 120.500 -0.022 0.000 2.148 278 R HA -0.016 4.324 4.340 -0.000 0.000 0.223 278 R C 0.283 176.575 176.300 -0.013 0.000 1.088 278 R CA 0.236 56.331 56.100 -0.009 0.000 0.985 278 R CB -0.048 30.246 30.300 -0.010 0.000 0.880 278 R HN 0.114 nan 8.270 nan 0.000 0.451 279 I N 2.905 123.459 120.570 -0.026 0.000 2.725 279 I HA -0.112 4.058 4.170 -0.000 0.000 0.296 279 I C 0.288 176.399 176.117 -0.010 0.000 1.155 279 I CA 0.408 61.699 61.300 -0.015 0.000 1.450 279 I CB -0.028 37.962 38.000 -0.018 0.000 1.478 279 I HN 0.075 nan 8.210 nan 0.000 0.642 280 S N 5.135 120.833 115.700 -0.004 0.000 3.159 280 S HA 0.351 4.821 4.470 -0.000 0.000 0.375 280 S C 0.811 175.409 174.600 -0.004 0.000 1.068 280 S CA 0.041 58.239 58.200 -0.002 0.000 1.678 280 S CB -0.912 62.289 63.200 0.001 0.000 1.160 280 S HN 1.229 nan 8.310 nan 0.000 0.605 281 G N 1.877 110.674 108.800 -0.006 0.000 2.428 281 G HA2 0.259 4.219 3.960 -0.000 0.000 0.202 281 G HA3 0.259 4.219 3.960 -0.000 0.000 0.202 281 G C -0.743 174.154 174.900 -0.005 0.000 1.247 281 G CA -0.177 44.920 45.100 -0.005 0.000 1.020 281 G HN 1.488 nan 8.290 nan 0.000 0.529 282 R N 0.000 120.498 120.500 -0.003 0.000 2.786 282 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 282 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 282 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 282 R HN 0.000 nan 8.270 nan 0.000 0.535