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 1rjn_1_C DATA FIRST_RESID 14 DATA SEQUENCE ALSDNPFDAK AWRLVDGFDD LTDITYHRHV DDATVRVAFN RPEVRNAFRP DATA SEQUENCE HTVDELYRVL DHARMSPDVG VVLLTGNGPS PKDGGWAFCS GGDXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX LHILEVQRLI RFMPKVVICL VNGWAAGGGH DATA SEQUENCE SLHVVCDLTL ASREYARFKQ TDADVGSFDG GYGSAYLARQ VGQKFAREIF DATA SEQUENCE FLGRTYTAEQ MHQMGAVNAV AEHAELETVG LQWAAEINAK SPQAQRMLKF DATA SEQUENCE AFNLLDDGLV GQQLFAGEAT RL 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.660 177.584 0.126 0.000 1.274 14 A CA 0.000 52.099 52.037 0.103 0.000 0.836 14 A CB 0.000 19.059 19.000 0.099 0.000 0.831 15 L N 3.018 124.306 121.223 0.107 0.000 2.275 15 L HA -0.046 4.294 4.340 -0.000 0.000 0.215 15 L C 2.333 179.274 176.870 0.117 0.000 1.119 15 L CA 3.221 58.135 54.840 0.122 0.000 0.790 15 L CB -0.296 41.822 42.059 0.100 0.000 0.919 15 L HN 1.051 nan 8.230 nan 0.000 0.443 16 S N -2.529 113.227 115.700 0.092 0.000 2.461 16 S HA -0.049 4.421 4.470 -0.000 0.000 0.228 16 S C 1.359 176.010 174.600 0.085 0.000 1.005 16 S CA 0.689 58.932 58.200 0.072 0.000 0.942 16 S CB -0.396 62.835 63.200 0.052 0.000 0.776 16 S HN 0.433 nan 8.310 nan 0.000 0.514 17 D N 1.788 122.260 120.400 0.121 0.000 2.340 17 D HA 0.166 4.806 4.640 -0.000 0.000 0.220 17 D C 0.172 176.581 176.300 0.182 0.000 1.039 17 D CA 0.097 54.184 54.000 0.145 0.000 0.866 17 D CB -0.309 40.596 40.800 0.175 0.000 0.913 17 D HN 0.389 nan 8.370 nan 0.000 0.523 18 N N 1.015 119.833 118.700 0.196 0.000 2.514 18 N HA 0.056 4.796 4.740 -0.000 0.000 0.277 18 N C -1.828 173.739 175.510 0.096 0.000 1.126 18 N CA -1.486 51.711 53.050 0.244 0.000 0.978 18 N CB 2.125 40.806 38.487 0.322 0.000 1.106 18 N HN -0.226 nan 8.380 nan 0.000 0.461 19 P HA -0.070 nan 4.420 nan 0.000 0.218 19 P C 0.053 177.414 177.300 0.102 0.000 1.148 19 P CA 0.807 63.849 63.100 -0.096 0.000 0.822 19 P CB 0.004 31.552 31.700 -0.254 0.000 0.784 20 F N 1.368 121.338 119.950 0.034 0.000 2.506 20 F HA 0.152 4.679 4.527 -0.000 0.000 0.371 20 F C 0.422 176.288 175.800 0.110 0.000 1.078 20 F CA -0.954 57.087 58.000 0.068 0.000 1.195 20 F CB -0.068 38.953 39.000 0.036 0.000 1.099 20 F HN -0.236 nan 8.300 nan 0.000 0.548 21 D N 5.803 125.972 120.400 -0.383 0.000 2.499 21 D HA 0.309 4.949 4.640 -0.000 0.000 0.225 21 D C 0.958 176.852 176.300 -0.677 0.000 1.124 21 D CA 0.184 53.970 54.000 -0.358 0.000 0.938 21 D CB 1.035 41.748 40.800 -0.146 0.000 1.014 21 D HN 0.679 nan 8.370 nan 0.000 0.517 22 A N 4.198 126.541 122.820 -0.795 0.000 1.927 22 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 22 A C 1.971 179.424 177.584 -0.219 0.000 1.185 22 A CA 1.477 53.186 52.037 -0.548 0.000 0.639 22 A CB -0.212 18.746 19.000 -0.069 0.000 0.820 22 A HN 0.423 nan 8.150 nan 0.000 0.451 23 K N -0.390 119.897 120.400 -0.187 0.000 2.442 23 K HA 0.154 4.474 4.320 -0.000 0.000 0.198 23 K C 1.664 178.118 176.600 -0.245 0.000 1.042 23 K CA 0.942 57.139 56.287 -0.151 0.000 0.958 23 K CB -0.334 32.093 32.500 -0.120 0.000 0.766 23 K HN 0.463 nan 8.250 nan 0.000 0.474 24 A N -1.031 121.563 122.820 -0.377 0.000 2.218 24 A HA 0.108 4.428 4.320 -0.000 0.000 0.209 24 A C -0.323 176.691 177.584 -0.950 0.000 1.168 24 A CA 0.014 51.633 52.037 -0.696 0.000 0.804 24 A CB -0.148 18.426 19.000 -0.710 0.000 0.834 24 A HN 0.247 nan 8.150 nan 0.000 0.482 25 W N -0.971 120.205 121.300 -0.206 0.000 2.781 25 W HA 0.716 5.376 4.660 -0.000 0.000 0.345 25 W C 0.110 176.659 176.519 0.050 0.000 1.085 25 W CA -0.757 56.551 57.345 -0.061 0.000 1.198 25 W CB 1.166 30.611 29.460 -0.024 0.000 1.423 25 W HN -0.168 nan 8.180 nan 0.000 0.532 26 R N 1.708 122.447 120.500 0.398 0.000 2.628 26 R HA 0.484 4.824 4.340 -0.000 0.000 0.288 26 R C -0.796 175.658 176.300 0.256 0.000 0.980 26 R CA -1.185 55.074 56.100 0.265 0.000 0.891 26 R CB 2.030 32.397 30.300 0.111 0.000 1.188 26 R HN 0.420 nan 8.270 nan 0.000 0.450 27 L N 2.456 123.769 121.223 0.151 0.000 2.485 27 L HA 0.077 4.417 4.340 -0.000 0.000 0.275 27 L C 0.219 177.024 176.870 -0.108 0.000 1.207 27 L CA -0.132 54.653 54.840 -0.092 0.000 0.855 27 L CB 0.500 42.516 42.059 -0.071 0.000 1.114 27 L HN 0.260 nan 8.230 nan 0.000 0.485 28 V N 2.640 122.395 119.914 -0.265 0.000 2.555 28 V HA 0.028 4.148 4.120 -0.000 0.000 0.286 28 V C 0.190 176.267 176.094 -0.028 0.000 1.044 28 V CA -0.639 61.501 62.300 -0.267 0.000 1.026 28 V CB 0.977 32.313 31.823 -0.811 0.000 0.981 28 V HN 0.621 nan 8.190 nan 0.000 0.480 29 D N 3.719 124.131 120.400 0.020 0.000 2.424 29 D HA 0.344 4.984 4.640 -0.000 0.000 0.244 29 D C 1.144 177.483 176.300 0.066 0.000 1.134 29 D CA 1.407 55.435 54.000 0.046 0.000 0.881 29 D CB 1.355 42.176 40.800 0.035 0.000 1.191 29 D HN 0.970 nan 8.370 nan 0.000 0.445 30 G N 1.467 110.251 108.800 -0.027 0.000 2.176 30 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.232 30 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.232 30 G C 0.321 174.910 174.900 -0.518 0.000 0.986 30 G CA -0.424 44.529 45.100 -0.245 0.000 0.643 30 G HN 0.418 nan 8.290 nan 0.000 0.522 31 F N 1.488 121.406 119.950 -0.054 0.000 2.841 31 F HA 0.317 4.844 4.527 -0.000 0.000 0.358 31 F C 1.045 176.827 175.800 -0.030 0.000 1.261 31 F CA -0.509 57.473 58.000 -0.030 0.000 1.233 31 F CB 0.726 39.733 39.000 0.011 0.000 1.008 31 F HN -0.010 nan 8.300 nan 0.000 0.507 32 D N 0.114 120.545 120.400 0.053 0.000 2.312 32 D HA -0.138 4.502 4.640 -0.000 0.000 0.211 32 D C 1.574 177.898 176.300 0.039 0.000 0.964 32 D CA 1.008 55.030 54.000 0.038 0.000 0.877 32 D CB -0.102 40.705 40.800 0.012 0.000 0.924 32 D HN 0.439 nan 8.370 nan 0.000 0.515 33 D N 0.497 120.919 120.400 0.036 0.000 2.349 33 D HA -0.073 4.567 4.640 -0.000 0.000 0.224 33 D C 0.890 177.240 176.300 0.084 0.000 1.029 33 D CA -0.134 53.892 54.000 0.045 0.000 0.879 33 D CB -0.113 40.701 40.800 0.024 0.000 0.906 33 D HN 0.184 nan 8.370 nan 0.000 0.528 34 L N 1.301 122.585 121.223 0.101 0.000 2.490 34 L HA 0.083 4.423 4.340 -0.000 0.000 0.274 34 L C 1.812 178.732 176.870 0.083 0.000 1.201 34 L CA 0.451 55.350 54.840 0.098 0.000 0.869 34 L CB 0.974 43.084 42.059 0.085 0.000 1.123 34 L HN 0.084 nan 8.230 nan 0.000 0.484 35 T N -3.879 110.744 114.554 0.115 0.000 2.989 35 T HA 0.091 4.441 4.350 -0.000 0.000 0.250 35 T C 0.819 175.570 174.700 0.085 0.000 0.981 35 T CA -0.099 62.066 62.100 0.109 0.000 0.980 35 T CB 0.255 69.218 68.868 0.157 0.000 1.133 35 T HN 0.471 nan 8.240 nan 0.000 0.489 36 D N 0.680 121.124 120.400 0.073 0.000 2.407 36 D HA 0.360 5.000 4.640 -0.000 0.000 0.208 36 D C -0.025 176.279 176.300 0.006 0.000 1.083 36 D CA 0.081 54.114 54.000 0.056 0.000 0.844 36 D CB 0.730 41.571 40.800 0.068 0.000 0.967 36 D HN 0.374 nan 8.370 nan 0.000 0.506 37 I N 0.753 121.295 120.570 -0.048 0.000 2.686 37 I HA 0.204 4.374 4.170 -0.000 0.000 0.295 37 I C -0.047 176.014 176.117 -0.093 0.000 1.114 37 I CA -0.685 60.545 61.300 -0.117 0.000 1.038 37 I CB 1.933 39.807 38.000 -0.210 0.000 1.238 37 I HN -0.222 nan 8.210 nan 0.000 0.420 38 T N 2.349 116.840 114.554 -0.104 0.000 2.895 38 T HA 0.619 4.969 4.350 -0.000 0.000 0.283 38 T C -0.984 173.673 174.700 -0.071 0.000 1.014 38 T CA -0.681 61.369 62.100 -0.084 0.000 1.037 38 T CB 2.077 70.928 68.868 -0.028 0.000 1.006 38 T HN 0.543 nan 8.240 nan 0.000 0.468 39 Y N 2.075 122.160 120.300 -0.359 0.000 2.322 39 Y HA 0.441 4.990 4.550 -0.000 0.000 0.324 39 Y C -1.072 174.569 175.900 -0.432 0.000 1.027 39 Y CA -1.029 56.850 58.100 -0.369 0.000 1.179 39 Y CB 1.110 39.272 38.460 -0.497 0.000 1.136 39 Y HN 0.902 nan 8.280 nan 0.000 0.449 40 H N 3.023 122.038 119.070 -0.093 0.000 2.731 40 H HA 0.593 5.148 4.556 -0.000 0.000 0.368 40 H C -1.109 174.246 175.328 0.045 0.000 1.168 40 H CA -1.076 54.934 56.048 -0.063 0.000 1.181 40 H CB 1.581 31.367 29.762 0.039 0.000 1.743 40 H HN 0.504 nan 8.280 nan 0.000 0.547 41 R N 0.713 121.403 120.500 0.317 0.000 2.494 41 R HA 0.266 4.606 4.340 -0.000 0.000 0.305 41 R C -1.255 175.325 176.300 0.466 0.000 0.959 41 R CA -0.869 55.426 56.100 0.325 0.000 0.864 41 R CB 0.089 30.444 30.300 0.091 0.000 1.159 41 R HN 0.775 nan 8.270 nan 0.000 0.446 42 H N 2.578 121.827 119.070 0.298 0.000 2.871 42 H HA 0.028 4.584 4.556 -0.000 0.000 0.355 42 H C 1.327 176.582 175.328 -0.121 0.000 1.092 42 H CA 1.090 57.013 56.048 -0.208 0.000 1.420 42 H CB 1.148 30.676 29.762 -0.389 0.000 1.400 42 H HN 0.468 nan 8.280 nan 0.000 0.604 43 V N 1.075 120.516 119.914 -0.788 0.000 2.490 43 V HA -0.142 3.978 4.120 -0.000 0.000 0.250 43 V C 0.772 176.738 176.094 -0.212 0.000 1.061 43 V CA 2.142 64.192 62.300 -0.417 0.000 1.064 43 V CB -0.092 31.471 31.823 -0.433 0.000 0.670 43 V HN 0.768 nan 8.190 nan 0.000 0.461 44 D N -0.770 119.573 120.400 -0.094 0.000 3.084 44 D HA 0.150 4.789 4.640 -0.000 0.000 0.294 44 D C 0.446 176.847 176.300 0.168 0.000 1.165 44 D CA 0.314 54.370 54.000 0.093 0.000 1.008 44 D CB -0.122 40.726 40.800 0.081 0.000 1.266 44 D HN 0.481 nan 8.370 nan 0.000 0.449 45 D N 0.405 120.978 120.400 0.288 0.000 2.360 45 D HA 0.287 4.927 4.640 -0.000 0.000 0.242 45 D C -0.184 176.154 176.300 0.064 0.000 1.184 45 D CA -0.189 53.829 54.000 0.029 0.000 0.930 45 D CB 0.933 41.598 40.800 -0.225 0.000 1.161 45 D HN 0.017 nan 8.370 nan 0.000 0.447 46 A N 2.051 124.894 122.820 0.038 0.000 3.077 46 A HA 0.372 4.692 4.320 -0.000 0.000 0.255 46 A C -0.283 177.353 177.584 0.086 0.000 1.728 46 A CA -0.135 51.941 52.037 0.065 0.000 1.383 46 A CB -0.559 18.467 19.000 0.044 0.000 1.097 46 A HN 0.370 nan 8.150 nan 0.000 0.634 47 T N 0.231 114.865 114.554 0.133 0.000 2.916 47 T HA 0.561 4.910 4.350 -0.000 0.000 0.298 47 T C -0.200 174.735 174.700 0.391 0.000 1.031 47 T CA -0.379 61.843 62.100 0.203 0.000 0.993 47 T CB 1.703 70.652 68.868 0.135 0.000 1.045 47 T HN 0.731 nan 8.240 nan 0.000 0.454 48 V N 0.656 120.790 119.914 0.367 0.000 3.019 48 V HA 0.818 4.938 4.120 -0.000 0.000 0.317 48 V C -0.461 175.774 176.094 0.234 0.000 1.094 48 V CA -1.382 61.154 62.300 0.393 0.000 1.000 48 V CB 1.996 34.024 31.823 0.343 0.000 1.060 48 V HN 0.874 nan 8.190 nan 0.000 0.443 49 R N 1.299 121.787 120.500 -0.020 0.000 2.409 49 R HA 0.749 5.089 4.340 -0.000 0.000 0.313 49 R C -2.016 174.240 176.300 -0.074 0.000 0.953 49 R CA -0.426 55.496 56.100 -0.296 0.000 0.849 49 R CB 1.942 31.584 30.300 -1.096 0.000 1.171 49 R HN 0.751 nan 8.270 nan 0.000 0.458 50 V N 3.690 123.553 119.914 -0.085 0.000 2.409 50 V HA 0.753 4.872 4.120 -0.000 0.000 0.291 50 V C -0.417 175.572 176.094 -0.174 0.000 1.020 50 V CA -0.584 61.624 62.300 -0.153 0.000 0.848 50 V CB 1.345 33.022 31.823 -0.244 0.000 0.990 50 V HN 0.914 nan 8.190 nan 0.000 0.430 51 A N 4.226 126.929 122.820 -0.194 0.000 2.475 51 A HA 0.877 5.197 4.320 -0.000 0.000 0.301 51 A C -1.013 176.444 177.584 -0.211 0.000 1.059 51 A CA -0.554 51.391 52.037 -0.153 0.000 0.710 51 A CB 1.057 20.023 19.000 -0.056 0.000 1.288 51 A HN 0.543 nan 8.150 nan 0.000 0.408 52 F N 1.404 121.327 119.950 -0.045 0.000 2.538 52 F HA 0.225 4.752 4.527 -0.000 0.000 0.371 52 F C 1.200 176.968 175.800 -0.054 0.000 1.087 52 F CA 0.730 58.688 58.000 -0.071 0.000 1.250 52 F CB 0.762 39.689 39.000 -0.122 0.000 1.110 52 F HN 0.644 nan 8.300 nan 0.000 0.570 53 N N 2.922 121.690 118.700 0.113 0.000 2.598 53 N HA 0.240 4.980 4.740 -0.000 0.000 0.309 53 N C -0.797 174.739 175.510 0.043 0.000 1.645 53 N CA -0.204 52.873 53.050 0.045 0.000 0.936 53 N CB 0.058 38.545 38.487 0.001 0.000 1.323 53 N HN 0.472 nan 8.380 nan 0.000 0.497 54 R N 0.170 120.701 120.500 0.052 0.000 2.701 54 R HA 0.247 4.587 4.340 -0.000 0.000 0.281 54 R C -2.023 174.261 176.300 -0.026 0.000 1.367 54 R CA -1.218 54.889 56.100 0.012 0.000 1.510 54 R CB 1.073 31.387 30.300 0.023 0.000 1.306 54 R HN 0.142 nan 8.270 nan 0.000 0.682 55 P HA -0.244 nan 4.420 nan 0.000 0.218 55 P C 1.259 178.501 177.300 -0.097 0.000 1.148 55 P CA 1.161 64.216 63.100 -0.075 0.000 0.822 55 P CB 0.249 31.886 31.700 -0.105 0.000 0.784 56 E N 0.404 120.554 120.200 -0.082 0.000 2.267 56 E HA -0.120 4.230 4.350 -0.000 0.000 0.197 56 E C 1.091 177.638 176.600 -0.089 0.000 0.998 56 E CA 1.570 57.919 56.400 -0.085 0.000 0.830 56 E CB -0.948 28.713 29.700 -0.066 0.000 0.751 56 E HN 0.284 nan 8.360 nan 0.000 0.491 57 V N -2.046 117.815 119.914 -0.089 0.000 2.854 57 V HA 0.427 4.546 4.120 -0.000 0.000 0.366 57 V C 0.244 176.258 176.094 -0.134 0.000 1.322 57 V CA -0.744 61.492 62.300 -0.107 0.000 1.243 57 V CB -0.385 31.380 31.823 -0.096 0.000 1.337 57 V HN 0.016 nan 8.190 nan 0.000 0.585 58 R N 1.425 121.850 120.500 -0.125 0.000 3.525 58 R HA -0.211 4.129 4.340 -0.000 0.000 0.276 58 R C 0.356 176.565 176.300 -0.150 0.000 1.116 58 R CA 0.824 56.849 56.100 -0.125 0.000 0.745 58 R CB -2.085 28.112 30.300 -0.173 0.000 1.185 58 R HN 0.824 nan 8.270 nan 0.000 0.454 59 N N -2.043 116.578 118.700 -0.131 0.000 2.710 59 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 59 N C 0.175 175.483 175.510 -0.336 0.000 1.059 59 N CA 1.454 54.400 53.050 -0.173 0.000 0.720 59 N CB -0.694 37.692 38.487 -0.168 0.000 0.983 59 N HN 0.640 nan 8.380 nan 0.000 0.544 60 A N 0.196 122.852 122.820 -0.272 0.000 2.386 60 A HA 0.502 4.822 4.320 -0.000 0.000 0.248 60 A C 0.351 177.788 177.584 -0.244 0.000 1.082 60 A CA -0.277 51.536 52.037 -0.373 0.000 0.789 60 A CB 0.154 18.964 19.000 -0.317 0.000 1.025 60 A HN 0.307 nan 8.150 nan 0.000 0.490 61 F N 0.172 120.012 119.950 -0.184 0.000 2.469 61 F HA 0.762 5.288 4.527 -0.000 0.000 0.332 61 F C 0.274 176.048 175.800 -0.043 0.000 1.103 61 F CA -1.259 56.699 58.000 -0.072 0.000 0.979 61 F CB 1.129 40.119 39.000 -0.016 0.000 1.137 61 F HN 0.754 nan 8.300 nan 0.000 0.463 62 R N 2.262 122.904 120.500 0.237 0.000 2.828 62 R HA 0.618 4.958 4.340 -0.000 0.000 0.264 62 R C -2.548 173.867 176.300 0.192 0.000 1.022 62 R CA -1.860 54.340 56.100 0.165 0.000 1.021 62 R CB 0.615 30.978 30.300 0.105 0.000 1.163 62 R HN 0.280 nan 8.270 nan 0.000 0.494 63 P HA -0.267 nan 4.420 nan 0.000 0.218 63 P C 0.830 178.194 177.300 0.107 0.000 1.154 63 P CA 1.706 64.868 63.100 0.103 0.000 0.872 63 P CB -0.084 31.667 31.700 0.086 0.000 0.790 64 H N -1.047 118.050 119.070 0.046 0.000 2.423 64 H HA -0.068 4.488 4.556 -0.000 0.000 0.297 64 H C 1.518 176.874 175.328 0.046 0.000 1.075 64 H CA 2.125 58.195 56.048 0.037 0.000 1.342 64 H CB -0.785 28.996 29.762 0.032 0.000 1.395 64 H HN -0.009 nan 8.280 nan 0.000 0.530 65 T N -0.345 114.200 114.554 -0.014 0.000 2.746 65 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 65 T C 2.256 176.910 174.700 -0.077 0.000 1.039 65 T CA 1.409 63.489 62.100 -0.032 0.000 1.142 65 T CB -0.543 68.436 68.868 0.185 0.000 0.866 65 T HN 0.157 nan 8.240 nan 0.000 0.444 66 V N 2.186 122.065 119.914 -0.058 0.000 2.343 66 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 66 V C 2.420 178.465 176.094 -0.082 0.000 1.051 66 V CA 1.643 63.867 62.300 -0.127 0.000 1.036 66 V CB -0.624 31.097 31.823 -0.171 0.000 0.654 66 V HN 0.395 nan 8.190 nan 0.000 0.451 67 D N 0.120 120.471 120.400 -0.082 0.000 2.104 67 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 67 D C 2.261 178.530 176.300 -0.052 0.000 0.994 67 D CA 1.532 55.500 54.000 -0.054 0.000 0.830 67 D CB -0.163 40.614 40.800 -0.038 0.000 0.959 67 D HN 0.573 nan 8.370 nan 0.000 0.452 68 E N -0.004 120.092 120.200 -0.173 0.000 2.072 68 E HA -0.143 4.206 4.350 -0.000 0.000 0.191 68 E C 2.140 178.656 176.600 -0.140 0.000 0.985 68 E CA 0.215 56.527 56.400 -0.147 0.000 0.801 68 E CB -0.096 29.461 29.700 -0.238 0.000 0.750 68 E HN 0.096 nan 8.360 nan 0.000 0.452 69 L N 0.540 121.658 121.223 -0.174 0.000 2.012 69 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 69 L C 2.249 179.014 176.870 -0.174 0.000 1.073 69 L CA 1.753 56.451 54.840 -0.237 0.000 0.748 69 L CB -0.716 41.189 42.059 -0.256 0.000 0.891 69 L HN 0.124 nan 8.230 nan 0.000 0.431 70 Y N 0.406 120.602 120.300 -0.174 0.000 2.145 70 Y HA -0.278 4.272 4.550 -0.000 0.000 0.286 70 Y C 2.940 178.787 175.900 -0.088 0.000 1.145 70 Y CA 2.308 60.335 58.100 -0.121 0.000 1.148 70 Y CB -0.269 38.141 38.460 -0.084 0.000 0.981 70 Y HN 0.258 nan 8.280 nan 0.000 0.507 71 R N -0.373 120.219 120.500 0.154 0.000 2.091 71 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 71 R C 1.999 178.310 176.300 0.018 0.000 1.136 71 R CA 2.049 58.241 56.100 0.155 0.000 0.959 71 R CB -0.746 29.673 30.300 0.199 0.000 0.856 71 R HN 0.322 nan 8.270 nan 0.000 0.437 72 V N 1.233 121.017 119.914 -0.217 0.000 2.295 72 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 72 V C 2.389 178.125 176.094 -0.596 0.000 1.049 72 V CA 1.842 63.732 62.300 -0.683 0.000 1.024 72 V CB -0.372 30.903 31.823 -0.912 0.000 0.648 72 V HN 0.354 nan 8.190 nan 0.000 0.447 73 L N -0.097 120.863 121.223 -0.438 0.000 2.083 73 L HA -0.191 4.148 4.340 -0.000 0.000 0.209 73 L C 2.359 179.072 176.870 -0.262 0.000 1.083 73 L CA 1.861 56.495 54.840 -0.343 0.000 0.752 73 L CB -0.628 41.232 42.059 -0.331 0.000 0.899 73 L HN 0.399 nan 8.230 nan 0.000 0.433 74 D N -0.830 119.392 120.400 -0.297 0.000 2.144 74 D HA -0.259 4.381 4.640 -0.000 0.000 0.199 74 D C 2.188 178.471 176.300 -0.028 0.000 0.984 74 D CA 1.122 54.999 54.000 -0.206 0.000 0.834 74 D CB 0.012 40.691 40.800 -0.202 0.000 0.955 74 D HN 0.288 nan 8.370 nan 0.000 0.465 75 H N -0.094 118.953 119.070 -0.038 0.000 2.357 75 H HA 0.006 4.562 4.556 -0.000 0.000 0.301 75 H C 1.796 177.175 175.328 0.086 0.000 1.082 75 H CA 1.656 57.762 56.048 0.097 0.000 1.342 75 H CB -0.097 29.821 29.762 0.260 0.000 1.389 75 H HN 0.185 nan 8.280 nan 0.000 0.511 76 A N 1.678 124.571 122.820 0.122 0.000 1.902 76 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 76 A C 2.618 180.208 177.584 0.011 0.000 1.181 76 A CA 1.519 53.629 52.037 0.122 0.000 0.623 76 A CB -0.712 18.334 19.000 0.078 0.000 0.818 76 A HN 0.499 nan 8.150 nan 0.000 0.443 77 R N -0.659 119.823 120.500 -0.030 0.000 2.091 77 R HA -0.068 4.271 4.340 -0.000 0.000 0.238 77 R C 1.549 177.838 176.300 -0.019 0.000 1.136 77 R CA 1.959 58.047 56.100 -0.020 0.000 0.959 77 R CB -0.275 30.005 30.300 -0.032 0.000 0.856 77 R HN 0.521 nan 8.270 nan 0.000 0.437 78 M N 0.548 120.114 119.600 -0.057 0.000 2.494 78 M HA 0.107 4.586 4.480 -0.000 0.000 0.232 78 M C -0.228 176.012 176.300 -0.100 0.000 1.137 78 M CA 0.082 55.344 55.300 -0.064 0.000 1.012 78 M CB 0.962 33.525 32.600 -0.062 0.000 1.567 78 M HN -0.074 nan 8.290 nan 0.000 0.486 79 S N 1.815 117.454 115.700 -0.102 0.000 2.409 79 S HA 0.200 4.670 4.470 -0.000 0.000 0.308 79 S C -1.674 172.920 174.600 -0.010 0.000 1.080 79 S CA -1.098 57.059 58.200 -0.073 0.000 1.081 79 S CB 0.685 63.864 63.200 -0.035 0.000 1.009 79 S HN 0.091 nan 8.310 nan 0.000 0.502 80 P HA -0.147 nan 4.420 nan 0.000 0.220 80 P C 0.843 178.154 177.300 0.019 0.000 1.144 80 P CA 1.005 64.111 63.100 0.009 0.000 0.800 80 P CB 0.055 31.760 31.700 0.008 0.000 0.772 81 D N -1.872 118.544 120.400 0.026 0.000 2.340 81 D HA 0.022 4.662 4.640 -0.000 0.000 0.217 81 D C -0.028 176.301 176.300 0.048 0.000 1.081 81 D CA 0.083 54.104 54.000 0.035 0.000 0.842 81 D CB -0.128 40.696 40.800 0.039 0.000 0.934 81 D HN -0.005 nan 8.370 nan 0.000 0.511 82 V N 0.753 120.699 119.914 0.052 0.000 2.384 82 V HA 0.588 4.708 4.120 -0.000 0.000 0.287 82 V C 1.170 177.296 176.094 0.053 0.000 1.020 82 V CA -0.389 61.953 62.300 0.070 0.000 0.850 82 V CB 1.657 33.539 31.823 0.097 0.000 0.987 82 V HN 0.235 nan 8.190 nan 0.000 0.436 83 G N 3.570 112.401 108.800 0.051 0.000 2.850 83 G HA2 0.349 4.309 3.960 -0.000 0.000 0.211 83 G HA3 0.349 4.309 3.960 -0.000 0.000 0.211 83 G C 0.069 174.994 174.900 0.042 0.000 1.124 83 G CA 0.204 45.325 45.100 0.036 0.000 0.769 83 G HN 0.497 nan 8.290 nan 0.000 0.535 84 V N 0.576 120.529 119.914 0.064 0.000 2.841 84 V HA 0.542 4.662 4.120 -0.000 0.000 0.310 84 V C -0.983 175.169 176.094 0.096 0.000 1.090 84 V CA -0.755 61.589 62.300 0.073 0.000 0.930 84 V CB 2.435 34.306 31.823 0.080 0.000 1.014 84 V HN -0.114 nan 8.190 nan 0.000 0.425 85 V N 5.194 125.153 119.914 0.076 0.000 2.444 85 V HA 0.495 4.615 4.120 -0.000 0.000 0.294 85 V C -0.420 175.710 176.094 0.060 0.000 1.022 85 V CA -0.491 61.853 62.300 0.073 0.000 0.850 85 V CB 1.751 33.590 31.823 0.026 0.000 0.992 85 V HN 0.638 nan 8.190 nan 0.000 0.426 86 L N 5.739 127.006 121.223 0.072 0.000 2.265 86 L HA 0.527 4.867 4.340 -0.000 0.000 0.289 86 L C -0.637 176.236 176.870 0.005 0.000 1.033 86 L CA -0.528 54.339 54.840 0.045 0.000 0.814 86 L CB 1.441 43.551 42.059 0.086 0.000 1.203 86 L HN 0.453 nan 8.230 nan 0.000 0.423 87 L N 3.996 125.225 121.223 0.010 0.000 2.287 87 L HA 0.687 5.027 4.340 -0.000 0.000 0.287 87 L C -0.152 176.801 176.870 0.138 0.000 1.022 87 L CA 0.638 55.511 54.840 0.055 0.000 0.814 87 L CB 1.633 43.742 42.059 0.085 0.000 1.217 87 L HN 0.631 nan 8.230 nan 0.000 0.420 88 T N 2.424 117.121 114.554 0.238 0.000 2.618 88 T HA 0.833 5.183 4.350 -0.000 0.000 0.293 88 T C -0.964 174.058 174.700 0.537 0.000 1.093 88 T CA -0.172 62.158 62.100 0.383 0.000 1.061 88 T CB 1.306 70.261 68.868 0.146 0.000 1.498 88 T HN 0.788 nan 8.240 nan 0.000 0.494 89 G N 1.568 110.665 108.800 0.495 0.000 2.617 89 G HA2 0.563 4.523 3.960 -0.000 0.000 0.306 89 G HA3 0.563 4.523 3.960 -0.000 0.000 0.306 89 G C -1.047 174.005 174.900 0.254 0.000 1.360 89 G CA -0.594 44.733 45.100 0.379 0.000 0.983 89 G HN 0.635 nan 8.290 nan 0.000 0.496 90 N N -0.189 118.604 118.700 0.154 0.000 2.467 90 N HA 0.699 5.439 4.740 -0.000 0.000 0.262 90 N C 0.504 176.087 175.510 0.122 0.000 1.234 90 N CA 0.475 53.583 53.050 0.097 0.000 0.952 90 N CB 1.878 40.348 38.487 -0.027 0.000 1.158 90 N HN 0.919 nan 8.380 nan 0.000 0.463 91 G N -0.327 108.542 108.800 0.114 0.000 2.489 91 G HA2 0.393 4.353 3.960 -0.000 0.000 0.305 91 G HA3 0.393 4.353 3.960 -0.000 0.000 0.305 91 G C -3.082 171.570 174.900 -0.413 0.000 1.311 91 G CA -0.588 44.399 45.100 -0.188 0.000 0.813 91 G HN 0.360 nan 8.290 nan 0.000 0.480 92 P HA 0.384 nan 4.420 nan 0.000 0.293 92 P C 0.046 176.994 177.300 -0.586 0.000 1.304 92 P CA -0.193 62.111 63.100 -1.327 0.000 0.767 92 P CB 1.267 32.009 31.700 -1.597 0.000 1.247 93 S N 0.059 115.467 115.700 -0.486 0.000 2.516 93 S HA 0.146 4.616 4.470 -0.000 0.000 0.282 93 S C -1.572 172.889 174.600 -0.231 0.000 1.286 93 S CA -1.024 57.011 58.200 -0.274 0.000 1.066 93 S CB -0.435 62.637 63.200 -0.214 0.000 0.884 93 S HN 0.179 nan 8.310 nan 0.000 0.491 94 P HA 0.029 nan 4.420 nan 0.000 0.223 94 P C 0.784 178.020 177.300 -0.106 0.000 1.151 94 P CA 0.754 63.779 63.100 -0.125 0.000 0.787 94 P CB 0.205 31.850 31.700 -0.092 0.000 0.788 95 K N -0.138 120.197 120.400 -0.108 0.000 2.076 95 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 95 K C 1.116 177.662 176.600 -0.090 0.000 1.051 95 K CA 1.629 57.863 56.287 -0.089 0.000 0.949 95 K CB -0.340 32.109 32.500 -0.085 0.000 0.726 95 K HN 0.231 nan 8.250 nan 0.000 0.443 96 D N -3.002 117.331 120.400 -0.112 0.000 2.525 96 D HA 0.178 4.818 4.640 -0.000 0.000 0.231 96 D C 0.852 177.077 176.300 -0.124 0.000 1.216 96 D CA 0.406 54.347 54.000 -0.098 0.000 0.813 96 D CB 0.245 40.996 40.800 -0.082 0.000 1.108 96 D HN 0.137 nan 8.370 nan 0.000 0.524 97 G N -0.076 108.609 108.800 -0.190 0.000 2.189 97 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.267 97 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.267 97 G C 0.744 175.408 174.900 -0.394 0.000 0.975 97 G CA 0.249 45.187 45.100 -0.270 0.000 0.644 97 G HN 0.811 nan 8.290 nan 0.000 0.537 98 G N -1.410 107.213 108.800 -0.295 0.000 2.634 98 G HA2 0.441 4.401 3.960 -0.000 0.000 0.255 98 G HA3 0.441 4.401 3.960 -0.000 0.000 0.255 98 G C -0.272 174.383 174.900 -0.408 0.000 1.205 98 G CA -0.430 44.540 45.100 -0.217 0.000 0.884 98 G HN 0.358 nan 8.290 nan 0.000 0.549 99 W N -0.845 120.423 121.300 -0.052 0.000 2.666 99 W HA 0.650 5.310 4.660 -0.000 0.000 0.334 99 W C 0.054 176.661 176.519 0.146 0.000 1.051 99 W CA -0.332 57.002 57.345 -0.019 0.000 1.224 99 W CB 2.471 31.838 29.460 -0.155 0.000 1.405 99 W HN 0.750 nan 8.180 nan 0.000 0.513 100 A N 2.562 125.613 122.820 0.384 0.000 2.540 100 A HA 0.502 4.821 4.320 -0.000 0.000 0.297 100 A C -0.886 176.868 177.584 0.285 0.000 1.056 100 A CA -0.601 51.623 52.037 0.312 0.000 0.700 100 A CB 0.736 19.841 19.000 0.175 0.000 1.280 100 A HN 0.725 nan 8.150 nan 0.000 0.398 101 F N 1.826 121.851 119.950 0.125 0.000 2.164 101 F HA 0.433 4.960 4.527 -0.000 0.000 0.287 101 F C 0.622 176.436 175.800 0.023 0.000 1.086 101 F CA 0.448 58.516 58.000 0.114 0.000 1.249 101 F CB 0.173 39.206 39.000 0.055 0.000 1.059 101 F HN 0.954 nan 8.300 nan 0.000 0.490 102 C N 1.574 120.554 119.300 -0.533 0.000 3.097 102 C HA 0.387 4.846 4.460 -0.000 0.000 0.422 102 C C 0.699 175.475 174.990 -0.357 0.000 0.999 102 C CA -0.217 58.298 59.018 -0.840 0.000 1.235 102 C CB -0.160 26.632 27.740 -1.580 0.000 1.615 102 C HN 0.582 nan 8.230 nan 0.000 0.553 103 S N 3.769 119.276 115.700 -0.321 0.000 2.631 103 S HA 0.546 5.016 4.470 -0.000 0.000 0.217 103 S C 1.004 175.427 174.600 -0.295 0.000 0.958 103 S CA 0.959 59.028 58.200 -0.219 0.000 0.920 103 S CB -0.187 62.873 63.200 -0.234 0.000 0.776 103 S HN 2.641 nan 8.310 nan 0.000 0.517 104 G N 0.305 108.844 108.800 -0.435 0.000 2.548 104 G HA2 0.209 4.169 3.960 -0.000 0.000 0.208 104 G HA3 0.209 4.169 3.960 -0.000 0.000 0.208 104 G C 0.091 174.174 174.900 -1.362 0.000 1.308 104 G CA -0.600 44.117 45.100 -0.639 0.000 0.924 104 G HN 1.103 nan 8.290 nan 0.000 0.540 105 G N -0.360 107.690 108.800 -1.250 0.000 2.554 105 G HA2 0.438 4.398 3.960 -0.000 0.000 0.238 105 G HA3 0.438 4.398 3.960 -0.000 0.000 0.238 105 G C 0.200 174.768 174.900 -0.553 0.000 1.259 105 G CA 0.894 45.375 45.100 -1.031 0.000 0.843 105 G HN 0.748 nan 8.290 nan 0.000 0.582 135 H N -0.455 118.573 119.070 -0.070 0.000 2.488 135 H HA 0.535 5.091 4.556 -0.000 0.000 0.347 135 H C 0.744 176.042 175.328 -0.051 0.000 1.174 135 H CA 0.124 56.149 56.048 -0.038 0.000 1.307 135 H CB 1.464 31.217 29.762 -0.016 0.000 1.517 135 H HN 0.749 nan 8.280 nan 0.000 0.554 136 I N 2.949 123.213 120.570 -0.510 0.000 2.567 136 I HA -0.177 3.993 4.170 -0.000 0.000 0.257 136 I C 1.398 177.508 176.117 -0.011 0.000 1.184 136 I CA 1.232 62.337 61.300 -0.325 0.000 1.451 136 I CB -0.301 37.410 38.000 -0.482 0.000 1.089 136 I HN 0.685 nan 8.210 nan 0.000 0.441 137 L N -0.268 121.127 121.223 0.286 0.000 2.093 137 L HA -0.185 4.154 4.340 -0.000 0.000 0.208 137 L C 2.329 179.274 176.870 0.124 0.000 1.085 137 L CA 1.331 56.310 54.840 0.233 0.000 0.755 137 L CB -0.750 41.458 42.059 0.248 0.000 0.904 137 L HN 0.272 nan 8.230 nan 0.000 0.435 138 E N -0.326 119.956 120.200 0.135 0.000 2.153 138 E HA -0.176 4.173 4.350 -0.000 0.000 0.194 138 E C 2.290 178.993 176.600 0.172 0.000 0.988 138 E CA 1.022 57.509 56.400 0.145 0.000 0.811 138 E CB -0.020 29.744 29.700 0.107 0.000 0.746 138 E HN 0.265 nan 8.360 nan 0.000 0.466 139 V N 1.408 121.394 119.914 0.120 0.000 2.358 139 V HA -0.274 3.845 4.120 -0.000 0.000 0.246 139 V C 2.233 178.280 176.094 -0.079 0.000 1.047 139 V CA 1.741 64.060 62.300 0.032 0.000 1.035 139 V CB -0.416 31.383 31.823 -0.040 0.000 0.658 139 V HN 0.262 nan 8.190 nan 0.000 0.452 140 Q N -0.421 119.335 119.800 -0.073 0.000 2.061 140 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 140 Q C 2.493 178.289 176.000 -0.341 0.000 0.984 140 Q CA 1.606 57.315 55.803 -0.157 0.000 0.846 140 Q CB -0.255 28.449 28.738 -0.058 0.000 0.902 140 Q HN 0.564 nan 8.270 nan 0.000 0.421 141 R N 0.164 120.465 120.500 -0.331 0.000 2.120 141 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 141 R C 2.283 178.148 176.300 -0.725 0.000 1.123 141 R CA 0.824 56.484 56.100 -0.733 0.000 0.975 141 R CB -0.357 29.660 30.300 -0.472 0.000 0.866 141 R HN 0.181 nan 8.270 nan 0.000 0.446 142 L N 1.176 122.215 121.223 -0.307 0.000 2.046 142 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 142 L C 2.009 178.765 176.870 -0.190 0.000 1.077 142 L CA 1.606 56.325 54.840 -0.202 0.000 0.747 142 L CB -0.276 41.623 42.059 -0.267 0.000 0.896 142 L HN 0.092 nan 8.230 nan 0.000 0.432 143 I N -1.011 119.425 120.570 -0.223 0.000 2.252 143 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 143 I C 2.634 178.649 176.117 -0.170 0.000 1.102 143 I CA 1.119 62.316 61.300 -0.171 0.000 1.385 143 I CB -0.269 37.633 38.000 -0.162 0.000 1.064 143 I HN 0.256 nan 8.210 nan 0.000 0.414 144 R N 1.109 121.408 120.500 -0.335 0.000 2.081 144 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 144 R C 1.804 178.183 176.300 0.132 0.000 1.131 144 R CA 1.985 57.905 56.100 -0.300 0.000 0.960 144 R CB -0.434 29.445 30.300 -0.701 0.000 0.856 144 R HN 0.198 nan 8.270 nan 0.000 0.436 145 F N 0.555 120.545 119.950 0.067 0.000 2.698 145 F HA 0.241 4.768 4.527 -0.000 0.000 0.295 145 F C 0.906 176.862 175.800 0.260 0.000 1.124 145 F CA -0.279 57.835 58.000 0.190 0.000 1.426 145 F CB -1.002 38.054 39.000 0.093 0.000 1.120 145 F HN 0.052 nan 8.300 nan 0.000 0.583 146 M N 2.987 122.754 119.600 0.277 0.000 2.239 146 M HA 0.217 4.697 4.480 -0.000 0.000 0.348 146 M C -2.064 174.333 176.300 0.163 0.000 1.239 146 M CA -1.293 54.121 55.300 0.191 0.000 1.114 146 M CB 0.363 32.997 32.600 0.058 0.000 1.641 146 M HN -0.217 nan 8.290 nan 0.000 0.453 147 P HA 0.170 nan 4.420 nan 0.000 0.237 147 P C -1.307 175.954 177.300 -0.066 0.000 1.723 147 P CA 0.324 63.404 63.100 -0.034 0.000 0.882 147 P CB -0.325 31.447 31.700 0.119 0.000 1.810 148 K N -0.739 119.631 120.400 -0.049 0.000 2.532 148 K HA 0.447 4.767 4.320 -0.000 0.000 0.265 148 K C -0.823 175.765 176.600 -0.021 0.000 0.948 148 K CA -1.125 55.148 56.287 -0.024 0.000 0.842 148 K CB 2.434 34.938 32.500 0.007 0.000 1.392 148 K HN -0.274 nan 8.250 nan 0.000 0.436 149 V N 2.295 122.209 119.914 -0.001 0.000 2.488 149 V HA 0.155 4.275 4.120 -0.000 0.000 0.277 149 V C -0.290 175.820 176.094 0.026 0.000 1.046 149 V CA -0.599 61.711 62.300 0.016 0.000 0.986 149 V CB 1.142 32.989 31.823 0.039 0.000 0.989 149 V HN 0.425 nan 8.190 nan 0.000 0.475 150 V N 7.069 126.993 119.914 0.017 0.000 2.347 150 V HA 0.456 4.576 4.120 -0.000 0.000 0.280 150 V C -0.029 176.076 176.094 0.019 0.000 1.021 150 V CA -0.335 61.972 62.300 0.012 0.000 0.847 150 V CB 1.350 33.166 31.823 -0.012 0.000 0.990 150 V HN 0.646 nan 8.190 nan 0.000 0.444 151 I N 4.440 125.023 120.570 0.021 0.000 2.339 151 I HA 0.340 4.510 4.170 -0.000 0.000 0.290 151 I C 0.102 176.196 176.117 -0.037 0.000 0.994 151 I CA -0.221 61.079 61.300 0.000 0.000 1.191 151 I CB 1.469 39.473 38.000 0.007 0.000 1.343 151 I HN 0.604 nan 8.210 nan 0.000 0.458 152 C N 8.076 127.337 119.300 -0.066 0.000 2.347 152 C HA 0.491 4.951 4.460 -0.000 0.000 0.353 152 C C 0.143 175.000 174.990 -0.221 0.000 1.273 152 C CA -0.524 58.405 59.018 -0.149 0.000 1.861 152 C CB -0.564 27.085 27.740 -0.152 0.000 2.420 152 C HN 0.658 nan 8.230 nan 0.000 0.542 153 L N 7.412 128.487 121.223 -0.247 0.000 2.313 153 L HA 0.343 4.683 4.340 -0.000 0.000 0.273 153 L C -0.191 176.508 176.870 -0.284 0.000 1.028 153 L CA -0.439 54.270 54.840 -0.218 0.000 0.871 153 L CB 1.071 43.059 42.059 -0.119 0.000 1.242 153 L HN 0.429 nan 8.230 nan 0.000 0.434 154 V N 3.844 123.562 119.914 -0.326 0.000 2.352 154 V HA 0.007 4.127 4.120 -0.000 0.000 0.253 154 V C 1.274 177.283 176.094 -0.141 0.000 1.083 154 V CA -0.315 61.785 62.300 -0.333 0.000 0.993 154 V CB 0.172 31.728 31.823 -0.446 0.000 1.111 154 V HN 0.822 nan 8.190 nan 0.000 0.490 155 N N 3.722 122.424 118.700 0.003 0.000 2.412 155 N HA 0.135 4.875 4.740 -0.000 0.000 0.184 155 N C 0.600 176.227 175.510 0.195 0.000 1.101 155 N CA 0.826 53.923 53.050 0.078 0.000 0.881 155 N CB 1.483 40.043 38.487 0.121 0.000 0.969 155 N HN 0.617 nan 8.380 nan 0.000 0.459 156 G N -0.324 108.562 108.800 0.143 0.000 2.696 156 G HA2 0.269 4.229 3.960 -0.000 0.000 0.151 156 G HA3 0.269 4.229 3.960 -0.000 0.000 0.151 156 G C -1.862 173.021 174.900 -0.029 0.000 1.197 156 G CA -0.976 44.205 45.100 0.135 0.000 1.053 156 G HN 0.139 nan 8.290 nan 0.000 0.546 157 W N 1.454 122.785 121.300 0.053 0.000 2.264 157 W HA 0.502 5.162 4.660 -0.000 0.000 0.331 157 W C 0.476 176.993 176.519 -0.004 0.000 1.364 157 W CA 0.988 58.323 57.345 -0.016 0.000 1.253 157 W CB 0.896 30.350 29.460 -0.011 0.000 1.215 157 W HN 0.625 nan 8.180 nan 0.000 0.561 158 A N 3.355 126.276 122.820 0.168 0.000 2.586 158 A HA 0.817 5.137 4.320 -0.000 0.000 0.320 158 A C -0.745 177.032 177.584 0.321 0.000 1.281 158 A CA -0.502 51.679 52.037 0.242 0.000 0.775 158 A CB 0.189 19.195 19.000 0.009 0.000 1.122 158 A HN 0.669 nan 8.150 nan 0.000 0.470 159 A N 1.339 124.316 122.820 0.261 0.000 2.413 159 A HA 0.925 5.245 4.320 -0.000 0.000 0.307 159 A C 0.971 178.633 177.584 0.129 0.000 1.087 159 A CA 0.198 52.355 52.037 0.201 0.000 0.750 159 A CB 0.698 19.774 19.000 0.127 0.000 1.296 159 A HN 2.612 nan 8.150 nan 0.000 0.423 160 G N 1.033 109.889 108.800 0.095 0.000 2.652 160 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.318 160 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.318 160 G C 1.452 176.464 174.900 0.186 0.000 1.295 160 G CA 1.269 46.418 45.100 0.082 0.000 0.999 160 G HN 2.159 nan 8.290 nan 0.000 0.548 161 G N 0.221 109.125 108.800 0.173 0.000 2.475 161 G HA2 0.109 4.069 3.960 -0.000 0.000 0.220 161 G HA3 0.109 4.069 3.960 -0.000 0.000 0.220 161 G C 1.902 177.022 174.900 0.367 0.000 1.125 161 G CA 2.100 47.404 45.100 0.341 0.000 0.755 161 G HN 1.789 nan 8.290 nan 0.000 0.565 162 G N -0.521 108.428 108.800 0.249 0.000 2.418 162 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 162 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 162 G C 1.603 176.778 174.900 0.458 0.000 1.158 162 G CA 1.210 46.438 45.100 0.214 0.000 0.771 162 G HN 0.543 nan 8.290 nan 0.000 0.545 163 H N 0.977 120.244 119.070 0.329 0.000 2.357 163 H HA -0.023 4.533 4.556 -0.000 0.000 0.301 163 H C 2.564 178.136 175.328 0.407 0.000 1.082 163 H CA 1.609 57.906 56.048 0.415 0.000 1.342 163 H CB -0.080 29.863 29.762 0.301 0.000 1.389 163 H HN 0.308 nan 8.280 nan 0.000 0.511 164 S N 0.685 116.635 115.700 0.416 0.000 2.399 164 S HA -0.072 4.397 4.470 -0.000 0.000 0.231 164 S C 2.465 177.207 174.600 0.238 0.000 1.022 164 S CA 0.673 59.072 58.200 0.331 0.000 0.983 164 S CB -0.126 63.288 63.200 0.357 0.000 0.803 164 S HN 0.336 nan 8.310 nan 0.000 0.480 165 L N 0.786 122.190 121.223 0.302 0.000 2.093 165 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 165 L C 2.564 179.588 176.870 0.258 0.000 1.085 165 L CA 1.648 56.663 54.840 0.291 0.000 0.755 165 L CB -0.592 41.729 42.059 0.436 0.000 0.904 165 L HN 0.460 nan 8.230 nan 0.000 0.435 166 H N -0.549 118.643 119.070 0.203 0.000 2.326 166 H HA -0.125 4.430 4.556 -0.000 0.000 0.301 166 H C 2.019 177.361 175.328 0.024 0.000 1.081 166 H CA 1.928 57.996 56.048 0.033 0.000 1.334 166 H CB -0.612 29.141 29.762 -0.015 0.000 1.385 166 H HN -0.017 nan 8.280 nan 0.000 0.504 167 V N 0.348 119.864 119.914 -0.662 0.000 2.332 167 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 167 V C 2.660 178.749 176.094 -0.007 0.000 1.055 167 V CA 1.709 63.715 62.300 -0.490 0.000 1.038 167 V CB -0.777 30.951 31.823 -0.159 0.000 0.651 167 V HN 0.470 nan 8.190 nan 0.000 0.450 168 V N -0.763 119.179 119.914 0.047 0.000 2.970 168 V HA -0.073 4.047 4.120 -0.000 0.000 0.260 168 V C 1.291 177.353 176.094 -0.052 0.000 1.100 168 V CA 0.351 62.637 62.300 -0.024 0.000 1.122 168 V CB -0.343 31.341 31.823 -0.232 0.000 0.721 168 V HN 0.646 nan 8.190 nan 0.000 0.483 169 C N 1.340 120.635 119.300 -0.008 0.000 2.689 169 C HA 0.083 4.543 4.460 -0.000 0.000 0.409 169 C C 1.934 176.943 174.990 0.032 0.000 1.293 169 C CA -0.394 58.624 59.018 0.000 0.000 2.136 169 C CB 0.256 28.007 27.740 0.019 0.000 2.719 169 C HN 0.580 nan 8.230 nan 0.000 0.644 170 D N 0.521 120.935 120.400 0.023 0.000 2.117 170 D HA -0.023 4.617 4.640 -0.000 0.000 0.197 170 D C 0.276 176.596 176.300 0.033 0.000 0.987 170 D CA 1.464 55.485 54.000 0.034 0.000 0.829 170 D CB 0.162 40.977 40.800 0.025 0.000 0.961 170 D HN 0.462 nan 8.370 nan 0.000 0.460 171 L N -0.842 120.405 121.223 0.039 0.000 2.376 171 L HA 0.411 4.751 4.340 -0.000 0.000 0.258 171 L C -0.582 176.289 176.870 0.002 0.000 1.013 171 L CA -0.561 54.306 54.840 0.045 0.000 0.822 171 L CB 2.731 44.858 42.059 0.114 0.000 1.388 171 L HN -0.343 nan 8.230 nan 0.000 0.413 172 T N 2.311 116.846 114.554 -0.031 0.000 2.921 172 T HA 0.648 4.998 4.350 -0.000 0.000 0.297 172 T C -0.815 173.763 174.700 -0.204 0.000 1.013 172 T CA -0.451 61.610 62.100 -0.066 0.000 0.990 172 T CB 1.660 70.585 68.868 0.094 0.000 1.023 172 T HN 0.261 nan 8.240 nan 0.000 0.447 173 L N 2.279 123.337 121.223 -0.274 0.000 2.365 173 L HA 0.912 5.252 4.340 -0.000 0.000 0.273 173 L C -0.192 176.546 176.870 -0.219 0.000 1.000 173 L CA -1.063 53.565 54.840 -0.353 0.000 0.819 173 L CB 1.831 43.582 42.059 -0.514 0.000 1.284 173 L HN 0.750 nan 8.230 nan 0.000 0.418 174 A N 1.363 124.083 122.820 -0.166 0.000 2.435 174 A HA 0.621 4.940 4.320 -0.000 0.000 0.304 174 A C -0.483 177.044 177.584 -0.095 0.000 1.064 174 A CA -0.520 51.466 52.037 -0.084 0.000 0.727 174 A CB 1.932 20.989 19.000 0.094 0.000 1.284 174 A HN 0.568 nan 8.150 nan 0.000 0.415 175 S N 0.683 116.339 115.700 -0.073 0.000 2.498 175 S HA 0.097 4.567 4.470 -0.000 0.000 0.281 175 S C 1.344 175.897 174.600 -0.077 0.000 1.265 175 S CA -0.080 58.095 58.200 -0.042 0.000 1.071 175 S CB 0.142 63.410 63.200 0.115 0.000 0.894 175 S HN 0.784 nan 8.310 nan 0.000 0.491 176 R N 3.452 123.887 120.500 -0.109 0.000 2.073 176 R HA -0.136 4.203 4.340 -0.000 0.000 0.234 176 R C 1.525 177.700 176.300 -0.209 0.000 1.134 176 R CA 2.291 58.311 56.100 -0.134 0.000 0.952 176 R CB -0.197 30.026 30.300 -0.128 0.000 0.850 176 R HN 0.755 nan 8.270 nan 0.000 0.433 177 E N -1.099 118.898 120.200 -0.338 0.000 2.076 177 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 177 E C 1.079 177.222 176.600 -0.762 0.000 0.979 177 E CA 1.306 57.323 56.400 -0.639 0.000 0.807 177 E CB 0.047 29.146 29.700 -1.002 0.000 0.761 177 E HN 0.460 nan 8.360 nan 0.000 0.454 178 Y N -0.489 119.660 120.300 -0.252 0.000 2.445 178 Y HA 0.481 5.030 4.550 -0.000 0.000 0.247 178 Y C 0.417 176.157 175.900 -0.266 0.000 1.129 178 Y CA -0.554 57.384 58.100 -0.269 0.000 1.251 178 Y CB 0.097 38.308 38.460 -0.415 0.000 1.176 178 Y HN -0.108 nan 8.280 nan 0.000 0.522 179 A N 1.808 124.557 122.820 -0.118 0.000 2.520 179 A HA 0.461 4.781 4.320 -0.000 0.000 0.245 179 A C 0.205 177.580 177.584 -0.347 0.000 1.072 179 A CA -0.015 51.880 52.037 -0.235 0.000 0.761 179 A CB 0.117 19.043 19.000 -0.123 0.000 1.004 179 A HN 0.172 nan 8.150 nan 0.000 0.499 180 R N 1.851 121.991 120.500 -0.599 0.000 2.502 180 R HA 0.365 4.705 4.340 -0.000 0.000 0.298 180 R C -1.937 174.089 176.300 -0.457 0.000 1.018 180 R CA -0.227 55.491 56.100 -0.636 0.000 0.899 180 R CB 1.119 30.501 30.300 -1.531 0.000 1.181 180 R HN 0.619 nan 8.270 nan 0.000 0.444 181 F N 1.952 121.900 119.950 -0.003 0.000 2.415 181 F HA 0.499 5.026 4.527 -0.000 0.000 0.348 181 F C 0.666 176.608 175.800 0.235 0.000 1.119 181 F CA -0.485 57.644 58.000 0.216 0.000 1.069 181 F CB 1.600 40.756 39.000 0.260 0.000 1.124 181 F HN 0.080 nan 8.300 nan 0.000 0.472 182 K N 2.688 123.290 120.400 0.337 0.000 2.619 182 K HA 0.262 4.582 4.320 -0.000 0.000 0.251 182 K C -1.459 175.109 176.600 -0.053 0.000 0.987 182 K CA -0.826 55.567 56.287 0.177 0.000 0.844 182 K CB 1.435 34.113 32.500 0.297 0.000 1.237 182 K HN 0.509 nan 8.250 nan 0.000 0.447 183 Q N 2.621 122.252 119.800 -0.281 0.000 2.377 183 Q HA 0.173 4.513 4.340 -0.000 0.000 0.249 183 Q C 0.244 176.115 176.000 -0.214 0.000 1.005 183 Q CA 0.439 55.966 55.803 -0.460 0.000 0.912 183 Q CB 1.416 29.565 28.738 -0.982 0.000 1.223 183 Q HN 0.702 nan 8.270 nan 0.000 0.459 184 T N 3.137 117.627 114.554 -0.107 0.000 2.904 184 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 184 T C 0.485 175.195 174.700 0.017 0.000 1.059 184 T CA 1.104 63.186 62.100 -0.030 0.000 1.137 184 T CB 0.079 68.934 68.868 -0.020 0.000 0.879 184 T HN 0.655 nan 8.240 nan 0.000 0.467 185 D N 1.644 122.071 120.400 0.044 0.000 2.633 185 D HA -0.250 4.390 4.640 -0.000 0.000 0.206 185 D C 2.233 178.663 176.300 0.218 0.000 1.055 185 D CA 1.894 56.001 54.000 0.180 0.000 0.903 185 D CB -0.954 40.044 40.800 0.330 0.000 1.115 185 D HN 0.448 nan 8.370 nan 0.000 0.479 186 A N 1.288 124.253 122.820 0.243 0.000 1.940 186 A HA -0.295 4.024 4.320 -0.000 0.000 0.221 186 A C 1.811 179.485 177.584 0.150 0.000 1.190 186 A CA 2.641 54.811 52.037 0.223 0.000 0.647 186 A CB -0.765 18.378 19.000 0.238 0.000 0.821 186 A HN 0.333 nan 8.150 nan 0.000 0.457 187 D N -0.112 120.353 120.400 0.108 0.000 2.106 187 D HA -0.090 4.550 4.640 -0.000 0.000 0.191 187 D C 1.283 177.623 176.300 0.068 0.000 0.997 187 D CA 1.719 55.762 54.000 0.071 0.000 0.834 187 D CB -0.926 39.900 40.800 0.043 0.000 0.956 187 D HN 0.501 nan 8.370 nan 0.000 0.448 188 V N -1.644 118.313 119.914 0.073 0.000 2.904 188 V HA 0.508 4.628 4.120 -0.000 0.000 0.305 188 V C 1.760 177.923 176.094 0.116 0.000 1.067 188 V CA -0.199 62.143 62.300 0.071 0.000 1.044 188 V CB 1.102 32.956 31.823 0.052 0.000 1.050 188 V HN 0.142 nan 8.190 nan 0.000 0.475 189 G N 1.594 110.460 108.800 0.110 0.000 2.516 189 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.221 189 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.221 189 G C 0.926 175.975 174.900 0.248 0.000 1.107 189 G CA 1.096 46.289 45.100 0.155 0.000 0.747 189 G HN 1.033 nan 8.290 nan 0.000 0.567 190 S N -0.293 115.526 115.700 0.199 0.000 2.624 190 S HA 0.660 5.129 4.470 -0.000 0.000 0.263 190 S C -0.454 174.352 174.600 0.342 0.000 1.287 190 S CA -0.430 57.876 58.200 0.176 0.000 0.990 190 S CB 0.527 63.766 63.200 0.065 0.000 0.950 190 S HN 0.873 nan 8.310 nan 0.000 0.561 191 F N -0.254 119.793 119.950 0.161 0.000 2.725 191 F HA 0.422 4.949 4.527 -0.000 0.000 0.311 191 F C -1.457 174.478 175.800 0.225 0.000 1.121 191 F CA -1.075 57.058 58.000 0.222 0.000 0.978 191 F CB 0.817 39.944 39.000 0.212 0.000 1.274 191 F HN 0.448 nan 8.300 nan 0.000 0.440 192 D N 2.013 122.652 120.400 0.399 0.000 2.485 192 D HA 0.284 4.924 4.640 -0.000 0.000 0.221 192 D C 0.797 177.290 176.300 0.321 0.000 1.112 192 D CA 0.062 54.230 54.000 0.279 0.000 0.911 192 D CB 1.523 42.549 40.800 0.377 0.000 1.019 192 D HN 0.969 nan 8.370 nan 0.000 0.516 193 G N 2.142 111.116 108.800 0.290 0.000 3.124 193 G HA2 0.194 4.154 3.960 -0.000 0.000 0.212 193 G HA3 0.194 4.154 3.960 -0.000 0.000 0.212 193 G C 0.764 175.725 174.900 0.101 0.000 1.181 193 G CA 0.212 45.479 45.100 0.279 0.000 0.803 193 G HN 0.491 nan 8.290 nan 0.000 0.529 194 G N -0.380 108.470 108.800 0.084 0.000 3.306 194 G HA2 0.286 4.245 3.960 -0.000 0.000 0.202 194 G HA3 0.286 4.245 3.960 -0.000 0.000 0.202 194 G C 0.793 175.704 174.900 0.019 0.000 1.673 194 G CA -0.284 44.811 45.100 -0.008 0.000 0.776 194 G HN 0.122 nan 8.290 nan 0.000 0.740 195 Y N 1.326 121.690 120.300 0.107 0.000 2.114 195 Y HA -0.132 4.418 4.550 -0.000 0.000 0.282 195 Y C 3.093 179.134 175.900 0.236 0.000 1.165 195 Y CA 1.430 59.619 58.100 0.149 0.000 1.148 195 Y CB -0.379 38.107 38.460 0.042 0.000 0.972 195 Y HN 0.389 nan 8.280 nan 0.000 0.504 196 G N -0.587 108.452 108.800 0.398 0.000 2.574 196 G HA2 -0.373 3.586 3.960 -0.000 0.000 0.220 196 G HA3 -0.373 3.586 3.960 -0.000 0.000 0.220 196 G C 1.744 176.948 174.900 0.507 0.000 1.173 196 G CA 1.966 47.338 45.100 0.454 0.000 0.772 196 G HN 0.508 nan 8.290 nan 0.000 0.585 197 S N 0.210 116.010 115.700 0.167 0.000 2.559 197 S HA 0.483 4.953 4.470 -0.000 0.000 0.212 197 S C 2.626 177.127 174.600 -0.165 0.000 0.994 197 S CA 1.203 59.171 58.200 -0.388 0.000 0.903 197 S CB -0.651 61.947 63.200 -1.003 0.000 0.861 197 S HN 0.718 nan 8.310 nan 0.000 0.601 198 A N 1.043 123.805 122.820 -0.098 0.000 1.903 198 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 198 A C 2.141 179.768 177.584 0.071 0.000 1.191 198 A CA 2.082 54.097 52.037 -0.036 0.000 0.638 198 A CB -1.517 17.465 19.000 -0.030 0.000 0.823 198 A HN 0.682 nan 8.150 nan 0.000 0.451 199 Y N -0.252 120.061 120.300 0.022 0.000 2.421 199 Y HA -0.055 4.495 4.550 -0.000 0.000 0.292 199 Y C 1.904 177.853 175.900 0.081 0.000 1.136 199 Y CA 1.043 59.201 58.100 0.097 0.000 1.255 199 Y CB -0.256 38.366 38.460 0.269 0.000 0.991 199 Y HN 0.271 nan 8.280 nan 0.000 0.552 200 L N 0.479 121.718 121.223 0.028 0.000 2.141 200 L HA -0.026 4.314 4.340 -0.000 0.000 0.209 200 L C 2.312 179.138 176.870 -0.073 0.000 1.094 200 L CA 2.044 56.871 54.840 -0.022 0.000 0.763 200 L CB -1.205 40.971 42.059 0.196 0.000 0.908 200 L HN 0.159 nan 8.230 nan 0.000 0.437 201 A N -0.753 122.036 122.820 -0.052 0.000 2.019 201 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 201 A C 2.057 179.597 177.584 -0.074 0.000 1.164 201 A CA 1.011 53.019 52.037 -0.048 0.000 0.644 201 A CB -0.488 18.485 19.000 -0.045 0.000 0.805 201 A HN 0.410 nan 8.150 nan 0.000 0.449 202 R N -0.391 120.026 120.500 -0.138 0.000 2.313 202 R HA 0.074 4.414 4.340 -0.000 0.000 0.199 202 R C 1.147 177.320 176.300 -0.210 0.000 0.958 202 R CA 0.741 56.751 56.100 -0.149 0.000 1.047 202 R CB -0.221 30.001 30.300 -0.131 0.000 0.955 202 R HN 0.768 nan 8.270 nan 0.000 0.481 203 Q N -0.949 118.718 119.800 -0.220 0.000 2.532 203 Q HA 0.052 4.392 4.340 -0.000 0.000 0.247 203 Q C 1.495 177.439 176.000 -0.093 0.000 0.872 203 Q CA 0.531 56.220 55.803 -0.189 0.000 0.963 203 Q CB 0.795 29.380 28.738 -0.255 0.000 1.159 203 Q HN 0.193 nan 8.270 nan 0.000 0.598 204 V N -3.320 116.566 119.914 -0.046 0.000 3.477 204 V HA 0.589 4.708 4.120 -0.000 0.000 0.297 204 V C 0.500 176.671 176.094 0.128 0.000 1.433 204 V CA 0.298 62.631 62.300 0.055 0.000 1.052 204 V CB 0.165 32.020 31.823 0.053 0.000 0.895 204 V HN 0.306 nan 8.190 nan 0.000 0.438 205 G N 0.515 109.333 108.800 0.029 0.000 2.730 205 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.686 205 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.686 205 G C -0.019 174.869 174.900 -0.020 0.000 1.343 205 G CA 0.167 45.262 45.100 -0.007 0.000 0.826 205 G HN 0.194 nan 8.290 nan 0.000 0.582 206 Q N -0.058 119.712 119.800 -0.050 0.000 2.124 206 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 206 Q C 2.690 178.655 176.000 -0.058 0.000 0.977 206 Q CA 1.724 57.496 55.803 -0.050 0.000 0.850 206 Q CB -0.177 28.534 28.738 -0.045 0.000 0.901 206 Q HN 0.626 nan 8.270 nan 0.000 0.429 207 K N 0.133 120.460 120.400 -0.121 0.000 1.985 207 K HA -0.088 4.232 4.320 -0.000 0.000 0.210 207 K C 2.133 178.695 176.600 -0.064 0.000 1.047 207 K CA 0.996 57.193 56.287 -0.151 0.000 0.932 207 K CB -0.522 31.777 32.500 -0.334 0.000 0.716 207 K HN 0.160 nan 8.250 nan 0.000 0.439 208 F N 1.263 121.201 119.950 -0.021 0.000 2.134 208 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 208 F C 2.558 178.335 175.800 -0.037 0.000 1.097 208 F CA 0.821 58.797 58.000 -0.040 0.000 1.264 208 F CB -1.257 37.695 39.000 -0.080 0.000 1.001 208 F HN 0.040 nan 8.300 nan 0.000 0.479 209 A N 0.256 123.168 122.820 0.153 0.000 1.883 209 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 209 A C 2.368 179.975 177.584 0.039 0.000 1.186 209 A CA 1.841 53.939 52.037 0.101 0.000 0.624 209 A CB -0.734 18.281 19.000 0.026 0.000 0.822 209 A HN 0.328 nan 8.150 nan 0.000 0.444 210 R N -0.732 119.718 120.500 -0.084 0.000 2.096 210 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 210 R C 2.336 178.528 176.300 -0.180 0.000 1.127 210 R CA 1.385 57.271 56.100 -0.357 0.000 0.968 210 R CB -0.293 29.903 30.300 -0.174 0.000 0.861 210 R HN 0.815 nan 8.270 nan 0.000 0.440 211 E N 1.254 121.515 120.200 0.102 0.000 2.031 211 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 211 E C 1.958 178.693 176.600 0.225 0.000 0.994 211 E CA 1.289 57.826 56.400 0.227 0.000 0.800 211 E CB -0.064 29.800 29.700 0.274 0.000 0.752 211 E HN 0.262 nan 8.360 nan 0.000 0.447 212 I N 0.128 120.804 120.570 0.175 0.000 2.151 212 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 212 I C 2.219 178.386 176.117 0.084 0.000 1.080 212 I CA 1.354 62.741 61.300 0.145 0.000 1.339 212 I CB -0.306 37.716 38.000 0.037 0.000 1.039 212 I HN 0.155 nan 8.210 nan 0.000 0.409 213 F N -0.331 119.594 119.950 -0.042 0.000 2.187 213 F HA -0.105 4.422 4.527 -0.000 0.000 0.295 213 F C 2.161 178.002 175.800 0.068 0.000 1.091 213 F CA 1.247 59.218 58.000 -0.048 0.000 1.308 213 F CB -0.480 38.412 39.000 -0.179 0.000 1.030 213 F HN -0.104 nan 8.300 nan 0.000 0.487 214 F N -0.332 119.775 119.950 0.262 0.000 2.146 214 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 214 F C 1.985 177.856 175.800 0.119 0.000 1.096 214 F CA 1.104 59.201 58.000 0.161 0.000 1.275 214 F CB -1.223 37.851 39.000 0.123 0.000 1.008 214 F HN -0.113 nan 8.300 nan 0.000 0.480 215 L N -0.996 120.413 121.223 0.310 0.000 2.416 215 L HA 0.303 4.643 4.340 -0.000 0.000 0.216 215 L C 1.781 178.731 176.870 0.133 0.000 1.098 215 L CA 0.792 55.749 54.840 0.195 0.000 0.840 215 L CB -1.029 41.137 42.059 0.179 0.000 0.981 215 L HN 0.246 nan 8.230 nan 0.000 0.462 216 G N 0.741 109.617 108.800 0.126 0.000 2.305 216 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.287 216 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.287 216 G C 0.538 175.466 174.900 0.046 0.000 1.036 216 G CA 0.225 45.360 45.100 0.059 0.000 0.887 216 G HN 0.308 nan 8.290 nan 0.000 0.505 217 R N -0.570 119.954 120.500 0.041 0.000 2.637 217 R HA 0.495 4.835 4.340 -0.000 0.000 0.269 217 R C 0.348 176.507 176.300 -0.235 0.000 1.089 217 R CA 0.079 56.093 56.100 -0.143 0.000 1.177 217 R CB 0.445 30.556 30.300 -0.315 0.000 1.091 217 R HN 0.175 nan 8.270 nan 0.000 0.540 218 T N 1.917 116.303 114.554 -0.281 0.000 2.799 218 T HA 0.355 4.705 4.350 -0.000 0.000 0.286 218 T C -0.987 173.482 174.700 -0.385 0.000 0.973 218 T CA -0.193 61.820 62.100 -0.146 0.000 1.035 218 T CB 0.293 69.172 68.868 0.019 0.000 0.932 218 T HN 0.265 nan 8.240 nan 0.000 0.469 219 Y N 0.900 121.246 120.300 0.077 0.000 2.485 219 Y HA 0.496 5.046 4.550 -0.000 0.000 0.345 219 Y C 1.171 177.133 175.900 0.104 0.000 0.998 219 Y CA -1.204 56.933 58.100 0.061 0.000 1.059 219 Y CB 1.436 39.919 38.460 0.038 0.000 1.234 219 Y HN 0.684 nan 8.280 nan 0.000 0.461 220 T N -1.856 112.813 114.554 0.191 0.000 2.788 220 T HA 0.504 4.854 4.350 -0.000 0.000 0.280 220 T C 1.267 176.071 174.700 0.173 0.000 0.984 220 T CA -0.141 62.030 62.100 0.118 0.000 0.972 220 T CB 1.254 70.135 68.868 0.022 0.000 1.039 220 T HN 0.782 nan 8.240 nan 0.000 0.530 221 A N 0.185 123.091 122.820 0.143 0.000 1.877 221 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 221 A C 2.284 179.864 177.584 -0.006 0.000 1.186 221 A CA 1.940 54.047 52.037 0.117 0.000 0.620 221 A CB -1.264 17.768 19.000 0.054 0.000 0.822 221 A HN 0.955 nan 8.150 nan 0.000 0.443 222 E N 0.261 120.457 120.200 -0.006 0.000 2.085 222 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 222 E C 2.140 178.744 176.600 0.007 0.000 0.994 222 E CA 2.002 58.406 56.400 0.008 0.000 0.801 222 E CB -0.402 29.295 29.700 -0.006 0.000 0.743 222 E HN 0.733 nan 8.360 nan 0.000 0.453 223 Q N -0.985 118.807 119.800 -0.014 0.000 2.084 223 Q HA -0.132 4.207 4.340 -0.000 0.000 0.202 223 Q C 2.069 177.959 176.000 -0.185 0.000 0.978 223 Q CA 1.570 57.340 55.803 -0.054 0.000 0.844 223 Q CB -0.200 28.574 28.738 0.060 0.000 0.898 223 Q HN 0.262 nan 8.270 nan 0.000 0.426 224 M N -0.173 119.290 119.600 -0.229 0.000 2.296 224 M HA -0.136 4.344 4.480 -0.000 0.000 0.265 224 M C 1.817 177.949 176.300 -0.282 0.000 1.064 224 M CA 1.490 56.543 55.300 -0.410 0.000 1.109 224 M CB -0.378 31.739 32.600 -0.805 0.000 1.396 224 M HN 0.261 nan 8.290 nan 0.000 0.430 225 H N -1.145 117.774 119.070 -0.253 0.000 2.395 225 H HA -0.070 4.486 4.556 -0.000 0.000 0.299 225 H C 1.491 176.730 175.328 -0.149 0.000 1.070 225 H CA 1.169 57.112 56.048 -0.174 0.000 1.356 225 H CB 0.406 30.096 29.762 -0.119 0.000 1.401 225 H HN 0.290 nan 8.280 nan 0.000 0.524 226 Q N 0.416 120.080 119.800 -0.226 0.000 2.124 226 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 226 Q C 2.404 178.230 176.000 -0.289 0.000 0.977 226 Q CA 1.117 56.765 55.803 -0.258 0.000 0.850 226 Q CB -0.158 28.485 28.738 -0.160 0.000 0.901 226 Q HN 0.594 nan 8.270 nan 0.000 0.429 227 M N -1.618 117.758 119.600 -0.372 0.000 2.419 227 M HA 0.018 4.498 4.480 -0.000 0.000 0.264 227 M C 0.955 177.128 176.300 -0.212 0.000 1.082 227 M CA 1.150 56.192 55.300 -0.431 0.000 1.119 227 M CB 0.316 32.491 32.600 -0.709 0.000 1.398 227 M HN 0.399 nan 8.290 nan 0.000 0.453 228 G N -0.595 108.069 108.800 -0.225 0.000 2.168 228 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.197 228 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.197 228 G C 0.654 175.475 174.900 -0.132 0.000 0.997 228 G CA 0.144 45.148 45.100 -0.161 0.000 0.658 228 G HN 0.503 nan 8.290 nan 0.000 0.513 229 A N -0.722 122.005 122.820 -0.156 0.000 2.169 229 A HA 0.699 5.019 4.320 -0.000 0.000 0.210 229 A C 0.881 178.439 177.584 -0.044 0.000 1.168 229 A CA 1.205 53.178 52.037 -0.106 0.000 0.813 229 A CB 0.551 19.485 19.000 -0.110 0.000 0.861 229 A HN 0.988 nan 8.150 nan 0.000 0.481 230 V N 1.326 121.182 119.914 -0.097 0.000 2.409 230 V HA 0.142 4.262 4.120 -0.000 0.000 0.291 230 V C 0.376 176.532 176.094 0.103 0.000 1.020 230 V CA -0.539 61.730 62.300 -0.051 0.000 0.848 230 V CB 1.145 32.883 31.823 -0.140 0.000 0.990 230 V HN 0.487 nan 8.190 nan 0.000 0.430 231 N N 2.919 121.654 118.700 0.058 0.000 2.142 231 N HA 0.131 4.871 4.740 -0.000 0.000 0.186 231 N C 0.399 176.017 175.510 0.179 0.000 1.023 231 N CA 1.367 54.512 53.050 0.159 0.000 0.852 231 N CB 0.078 38.657 38.487 0.152 0.000 0.998 231 N HN 0.839 nan 8.380 nan 0.000 0.424 232 A N -0.832 121.922 122.820 -0.110 0.000 2.594 232 A HA 0.558 4.878 4.320 -0.000 0.000 0.296 232 A C -1.378 176.008 177.584 -0.331 0.000 1.061 232 A CA -0.683 51.187 52.037 -0.279 0.000 0.689 232 A CB 1.015 19.967 19.000 -0.080 0.000 1.280 232 A HN -0.127 nan 8.150 nan 0.000 0.406 233 V N 0.776 120.472 119.914 -0.364 0.000 2.539 233 V HA 0.797 4.917 4.120 -0.000 0.000 0.292 233 V C 0.586 176.569 176.094 -0.185 0.000 1.045 233 V CA 0.338 62.491 62.300 -0.244 0.000 0.945 233 V CB 1.306 32.992 31.823 -0.228 0.000 0.993 233 V HN 1.645 nan 8.190 nan 0.000 0.464 234 A N 3.049 125.775 122.820 -0.156 0.000 2.515 234 A HA 0.774 5.094 4.320 -0.000 0.000 0.296 234 A C -0.630 176.892 177.584 -0.104 0.000 1.094 234 A CA -0.769 51.192 52.037 -0.126 0.000 0.718 234 A CB 1.278 20.190 19.000 -0.146 0.000 1.307 234 A HN 0.662 nan 8.150 nan 0.000 0.408 235 E N 0.685 120.836 120.200 -0.081 0.000 2.384 235 E HA 0.028 4.377 4.350 -0.000 0.000 0.266 235 E C 0.757 177.324 176.600 -0.056 0.000 1.012 235 E CA 0.205 56.567 56.400 -0.063 0.000 0.901 235 E CB 0.550 30.223 29.700 -0.045 0.000 0.967 235 E HN 0.810 nan 8.360 nan 0.000 0.435 236 H N 3.597 122.577 119.070 -0.151 0.000 2.267 236 H HA -0.256 4.300 4.556 -0.000 0.000 0.291 236 H C 1.741 176.983 175.328 -0.142 0.000 1.094 236 H CA 2.970 58.916 56.048 -0.171 0.000 1.227 236 H CB 0.078 29.738 29.762 -0.169 0.000 1.351 236 H HN 0.610 nan 8.280 nan 0.000 0.483 237 A N 0.327 123.104 122.820 -0.071 0.000 2.070 237 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 237 A C 1.925 179.454 177.584 -0.091 0.000 1.159 237 A CA 1.798 53.785 52.037 -0.084 0.000 0.656 237 A CB -0.129 18.877 19.000 0.010 0.000 0.800 237 A HN 0.595 nan 8.150 nan 0.000 0.453 238 E N -0.773 119.374 120.200 -0.087 0.000 2.472 238 E HA 0.037 4.387 4.350 -0.000 0.000 0.196 238 E C 1.592 178.138 176.600 -0.090 0.000 1.033 238 E CA -0.057 56.302 56.400 -0.068 0.000 0.886 238 E CB -0.277 29.394 29.700 -0.049 0.000 0.944 238 E HN 0.479 nan 8.360 nan 0.000 0.492 239 L N 2.156 123.292 121.223 -0.146 0.000 2.010 239 L HA -0.263 4.077 4.340 -0.000 0.000 0.219 239 L C 1.860 178.664 176.870 -0.109 0.000 1.077 239 L CA 2.063 56.807 54.840 -0.160 0.000 0.773 239 L CB -0.262 41.663 42.059 -0.224 0.000 0.892 239 L HN 0.042 nan 8.230 nan 0.000 0.436 240 E N -1.869 118.299 120.200 -0.054 0.000 2.216 240 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 240 E C 1.905 178.539 176.600 0.057 0.000 0.988 240 E CA 1.243 57.668 56.400 0.041 0.000 0.834 240 E CB -0.093 29.690 29.700 0.137 0.000 0.772 240 E HN 0.569 nan 8.360 nan 0.000 0.479 241 T N 0.932 115.496 114.554 0.017 0.000 2.708 241 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 241 T C 2.129 176.842 174.700 0.021 0.000 1.037 241 T CA 1.044 63.152 62.100 0.014 0.000 1.146 241 T CB -0.185 68.681 68.868 -0.004 0.000 0.865 241 T HN -0.016 nan 8.240 nan 0.000 0.435 242 V N 1.446 121.358 119.914 -0.002 0.000 2.427 242 V HA -0.081 4.039 4.120 -0.000 0.000 0.248 242 V C 2.877 178.982 176.094 0.017 0.000 1.051 242 V CA 1.888 64.201 62.300 0.022 0.000 1.048 242 V CB -1.372 30.410 31.823 -0.068 0.000 0.666 242 V HN 0.602 nan 8.190 nan 0.000 0.456 243 G N -0.328 108.432 108.800 -0.066 0.000 2.418 243 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 243 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 243 G C 1.606 176.560 174.900 0.090 0.000 1.158 243 G CA 0.839 45.911 45.100 -0.046 0.000 0.771 243 G HN 0.463 nan 8.290 nan 0.000 0.545 244 L N -0.176 121.094 121.223 0.078 0.000 2.141 244 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 244 L C 2.943 179.829 176.870 0.026 0.000 1.094 244 L CA 1.267 56.118 54.840 0.019 0.000 0.763 244 L CB -0.237 41.784 42.059 -0.064 0.000 0.908 244 L HN 0.270 nan 8.230 nan 0.000 0.437 245 Q N -0.309 119.549 119.800 0.097 0.000 2.046 245 Q HA -0.223 4.117 4.340 -0.000 0.000 0.200 245 Q C 1.914 178.014 176.000 0.168 0.000 0.975 245 Q CA 1.986 57.857 55.803 0.114 0.000 0.836 245 Q CB -0.406 28.426 28.738 0.157 0.000 0.896 245 Q HN 0.366 nan 8.270 nan 0.000 0.428 246 W N 0.279 121.558 121.300 -0.034 0.000 2.358 246 W HA -0.006 4.654 4.660 -0.000 0.000 0.303 246 W C 2.440 178.944 176.519 -0.025 0.000 1.208 246 W CA 1.625 58.955 57.345 -0.025 0.000 1.274 246 W CB -1.021 28.429 29.460 -0.018 0.000 1.138 246 W HN 0.317 nan 8.180 nan 0.000 0.515 247 A N -0.071 122.871 122.820 0.203 0.000 1.969 247 A HA 0.032 4.351 4.320 -0.000 0.000 0.218 247 A C 2.117 179.718 177.584 0.028 0.000 1.169 247 A CA 2.221 54.318 52.037 0.100 0.000 0.635 247 A CB -1.127 17.920 19.000 0.078 0.000 0.810 247 A HN 0.152 nan 8.150 nan 0.000 0.445 248 A N -0.134 122.684 122.820 -0.003 0.000 1.898 248 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 248 A C 1.901 179.466 177.584 -0.031 0.000 1.181 248 A CA 1.545 53.559 52.037 -0.039 0.000 0.620 248 A CB -0.460 18.504 19.000 -0.060 0.000 0.819 248 A HN 0.610 nan 8.150 nan 0.000 0.442 249 E N -0.348 119.831 120.200 -0.036 0.000 2.106 249 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 249 E C 1.814 178.385 176.600 -0.048 0.000 0.984 249 E CA 1.106 57.467 56.400 -0.066 0.000 0.806 249 E CB -0.237 29.383 29.700 -0.133 0.000 0.750 249 E HN 0.703 nan 8.360 nan 0.000 0.458 250 I N 1.439 121.996 120.570 -0.022 0.000 2.286 250 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 250 I C 1.870 177.987 176.117 -0.001 0.000 1.104 250 I CA 0.667 61.965 61.300 -0.003 0.000 1.397 250 I CB -0.184 37.836 38.000 0.032 0.000 1.072 250 I HN 0.069 nan 8.210 nan 0.000 0.417 251 N N 1.097 119.797 118.700 -0.001 0.000 2.459 251 N HA -0.037 4.703 4.740 -0.000 0.000 0.181 251 N C 1.705 177.210 175.510 -0.008 0.000 1.046 251 N CA 1.098 54.147 53.050 -0.001 0.000 0.904 251 N CB -0.023 38.462 38.487 -0.002 0.000 0.964 251 N HN 0.307 nan 8.380 nan 0.000 0.444 252 A N 0.792 123.602 122.820 -0.017 0.000 2.167 252 A HA -0.024 4.296 4.320 -0.000 0.000 0.214 252 A C 1.092 178.667 177.584 -0.015 0.000 1.151 252 A CA 0.667 52.693 52.037 -0.018 0.000 0.735 252 A CB 0.094 19.078 19.000 -0.027 0.000 0.802 252 A HN 0.140 nan 8.150 nan 0.000 0.467 253 K N -0.303 120.089 120.400 -0.013 0.000 2.240 253 K HA 0.374 4.694 4.320 -0.000 0.000 0.237 253 K C 0.090 176.687 176.600 -0.005 0.000 1.027 253 K CA -0.406 55.876 56.287 -0.010 0.000 0.937 253 K CB 0.593 33.088 32.500 -0.009 0.000 1.171 253 K HN 0.085 nan 8.250 nan 0.000 0.479 254 S N 1.408 117.107 115.700 -0.003 0.000 2.509 254 S HA 0.060 4.530 4.470 -0.000 0.000 0.287 254 S C -1.836 172.763 174.600 -0.001 0.000 1.248 254 S CA -1.254 56.945 58.200 -0.002 0.000 1.089 254 S CB 0.222 63.421 63.200 -0.001 0.000 0.900 254 S HN 0.240 nan 8.310 nan 0.000 0.496 255 P HA -0.136 nan 4.420 nan 0.000 0.216 255 P C 1.566 178.862 177.300 -0.008 0.000 1.150 255 P CA 0.810 63.908 63.100 -0.003 0.000 0.837 255 P CB 0.132 31.833 31.700 0.001 0.000 0.786 256 Q N 0.127 119.924 119.800 -0.006 0.000 2.050 256 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 256 Q C 2.042 178.037 176.000 -0.009 0.000 0.980 256 Q CA 2.260 58.058 55.803 -0.008 0.000 0.840 256 Q CB -1.376 27.357 28.738 -0.008 0.000 0.898 256 Q HN 0.116 nan 8.270 nan 0.000 0.424 257 A N 0.111 122.930 122.820 -0.002 0.000 1.898 257 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 257 A C 2.021 179.611 177.584 0.011 0.000 1.181 257 A CA 1.520 53.562 52.037 0.008 0.000 0.620 257 A CB -0.556 18.450 19.000 0.010 0.000 0.819 257 A HN 0.441 nan 8.150 nan 0.000 0.442 258 Q N -0.569 119.233 119.800 0.002 0.000 2.084 258 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 258 Q C 2.202 178.176 176.000 -0.045 0.000 0.978 258 Q CA 1.664 57.468 55.803 0.001 0.000 0.844 258 Q CB -0.357 28.380 28.738 -0.003 0.000 0.898 258 Q HN 0.711 nan 8.270 nan 0.000 0.426 259 R N -0.211 120.243 120.500 -0.076 0.000 2.073 259 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 259 R C 2.329 178.520 176.300 -0.182 0.000 1.134 259 R CA 1.306 57.299 56.100 -0.179 0.000 0.952 259 R CB 0.006 30.254 30.300 -0.086 0.000 0.850 259 R HN 0.161 nan 8.270 nan 0.000 0.433 260 M N 0.207 119.798 119.600 -0.015 0.000 2.117 260 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 260 M C 2.278 178.710 176.300 0.221 0.000 1.065 260 M CA 1.515 56.885 55.300 0.116 0.000 1.114 260 M CB -0.824 31.820 32.600 0.073 0.000 1.361 260 M HN 0.213 nan 8.290 nan 0.000 0.408 261 L N -0.105 121.171 121.223 0.089 0.000 2.046 261 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 261 L C 2.641 179.585 176.870 0.123 0.000 1.077 261 L CA 1.354 56.222 54.840 0.047 0.000 0.747 261 L CB -0.699 41.412 42.059 0.086 0.000 0.896 261 L HN 0.329 nan 8.230 nan 0.000 0.432 262 K N 0.087 120.538 120.400 0.085 0.000 2.026 262 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 262 K C 2.028 178.732 176.600 0.174 0.000 1.048 262 K CA 1.676 58.021 56.287 0.096 0.000 0.929 262 K CB -0.128 32.252 32.500 -0.200 0.000 0.713 262 K HN 0.051 nan 8.250 nan 0.000 0.439 263 F N 0.734 120.837 119.950 0.254 0.000 2.407 263 F HA 0.080 4.607 4.527 -0.000 0.000 0.299 263 F C 2.329 178.246 175.800 0.196 0.000 1.097 263 F CA 0.548 58.715 58.000 0.278 0.000 1.422 263 F CB -0.853 38.357 39.000 0.351 0.000 1.067 263 F HN 0.134 nan 8.300 nan 0.000 0.539 264 A N -0.327 122.632 122.820 0.232 0.000 1.898 264 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 264 A C 2.015 179.513 177.584 -0.143 0.000 1.181 264 A CA 1.218 53.122 52.037 -0.222 0.000 0.620 264 A CB -1.170 17.631 19.000 -0.331 0.000 0.819 264 A HN 0.244 nan 8.150 nan 0.000 0.442 265 F N 0.795 120.793 119.950 0.080 0.000 2.186 265 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 265 F C 2.214 178.093 175.800 0.132 0.000 1.090 265 F CA 1.440 59.495 58.000 0.092 0.000 1.307 265 F CB -0.538 38.525 39.000 0.104 0.000 1.019 265 F HN 0.200 nan 8.300 nan 0.000 0.489 266 N N 0.154 119.071 118.700 0.362 0.000 2.142 266 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 266 N C 1.917 177.557 175.510 0.216 0.000 1.023 266 N CA 0.599 53.833 53.050 0.306 0.000 0.852 266 N CB -0.831 37.883 38.487 0.378 0.000 0.998 266 N HN 0.109 nan 8.380 nan 0.000 0.424 267 L N 0.825 122.139 121.223 0.153 0.000 2.211 267 L HA -0.163 4.177 4.340 -0.000 0.000 0.216 267 L C 1.678 178.572 176.870 0.041 0.000 1.092 267 L CA 1.196 56.065 54.840 0.050 0.000 0.767 267 L CB -0.818 41.182 42.059 -0.099 0.000 0.894 267 L HN 0.082 nan 8.230 nan 0.000 0.437 268 L N -0.293 120.975 121.223 0.074 0.000 1.932 268 L HA -0.243 4.096 4.340 -0.000 0.000 0.217 268 L C 2.110 179.032 176.870 0.087 0.000 1.077 268 L CA 2.310 57.198 54.840 0.080 0.000 0.765 268 L CB -1.038 41.104 42.059 0.138 0.000 0.888 268 L HN 0.402 nan 8.230 nan 0.000 0.433 269 D N -1.433 119.046 120.400 0.132 0.000 2.350 269 D HA -0.035 4.604 4.640 -0.000 0.000 0.213 269 D C 0.567 176.924 176.300 0.095 0.000 1.031 269 D CA 0.361 54.434 54.000 0.122 0.000 0.861 269 D CB 0.102 41.018 40.800 0.194 0.000 0.926 269 D HN 0.370 nan 8.370 nan 0.000 0.520 270 D N 0.449 120.918 120.400 0.114 0.000 2.340 270 D HA 0.177 4.817 4.640 -0.000 0.000 0.217 270 D C 1.578 177.913 176.300 0.060 0.000 1.081 270 D CA 0.128 54.198 54.000 0.116 0.000 0.842 270 D CB 0.559 41.475 40.800 0.192 0.000 0.934 270 D HN 0.132 nan 8.370 nan 0.000 0.511 271 G N 1.447 110.270 108.800 0.039 0.000 2.627 271 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.312 271 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.312 271 G C 1.167 176.068 174.900 0.001 0.000 1.299 271 G CA 0.344 45.453 45.100 0.016 0.000 0.989 271 G HN 0.348 nan 8.290 nan 0.000 0.547 272 L N 0.205 121.423 121.223 -0.008 0.000 2.127 272 L HA -0.127 4.213 4.340 -0.000 0.000 0.211 272 L C 3.180 180.018 176.870 -0.053 0.000 1.089 272 L CA 1.467 56.293 54.840 -0.024 0.000 0.757 272 L CB -0.662 41.384 42.059 -0.021 0.000 0.899 272 L HN 0.417 nan 8.230 nan 0.000 0.434 273 V N -0.121 119.757 119.914 -0.060 0.000 2.295 273 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 273 V C 2.618 178.601 176.094 -0.186 0.000 1.049 273 V CA 1.983 64.195 62.300 -0.147 0.000 1.024 273 V CB -1.263 30.487 31.823 -0.122 0.000 0.648 273 V HN 0.562 nan 8.190 nan 0.000 0.447 274 G N -1.223 107.532 108.800 -0.074 0.000 2.418 274 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.217 274 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.217 274 G C 1.551 176.434 174.900 -0.029 0.000 1.158 274 G CA 0.973 46.055 45.100 -0.030 0.000 0.771 274 G HN 0.530 nan 8.290 nan 0.000 0.545 275 Q N -0.354 119.433 119.800 -0.020 0.000 2.084 275 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 275 Q C 2.531 178.524 176.000 -0.010 0.000 0.978 275 Q CA 1.561 57.373 55.803 0.016 0.000 0.844 275 Q CB -0.232 28.508 28.738 0.004 0.000 0.898 275 Q HN 0.666 nan 8.270 nan 0.000 0.426 276 Q N 0.132 119.879 119.800 -0.088 0.000 2.084 276 Q HA -0.192 4.147 4.340 -0.000 0.000 0.202 276 Q C 2.107 177.981 176.000 -0.209 0.000 0.978 276 Q CA 1.375 57.099 55.803 -0.131 0.000 0.844 276 Q CB -0.095 28.549 28.738 -0.158 0.000 0.898 276 Q HN 0.488 nan 8.270 nan 0.000 0.426 277 L N -0.278 120.741 121.223 -0.339 0.000 2.027 277 L HA -0.161 4.179 4.340 -0.000 0.000 0.206 277 L C 2.435 178.998 176.870 -0.511 0.000 1.074 277 L CA 1.165 55.625 54.840 -0.634 0.000 0.745 277 L CB -0.500 40.906 42.059 -1.089 0.000 0.898 277 L HN 0.249 nan 8.230 nan 0.000 0.433 278 F N 0.662 120.413 119.950 -0.332 0.000 2.102 278 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 278 F C 2.464 178.233 175.800 -0.051 0.000 1.105 278 F CA 1.314 59.273 58.000 -0.069 0.000 1.239 278 F CB -0.317 38.692 39.000 0.015 0.000 0.991 278 F HN -0.005 nan 8.300 nan 0.000 0.474 279 A N 0.180 123.011 122.820 0.018 0.000 1.933 279 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 279 A C 2.485 179.993 177.584 -0.126 0.000 1.175 279 A CA 1.652 53.663 52.037 -0.042 0.000 0.628 279 A CB -1.832 17.172 19.000 0.008 0.000 0.814 279 A HN 0.512 nan 8.150 nan 0.000 0.444 280 G N -0.561 108.152 108.800 -0.145 0.000 2.442 280 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 280 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 280 G C 1.431 176.252 174.900 -0.131 0.000 1.141 280 G CA 1.091 46.110 45.100 -0.136 0.000 0.763 280 G HN 0.473 nan 8.290 nan 0.000 0.554 281 E N 0.796 120.892 120.200 -0.173 0.000 2.072 281 E HA 0.014 4.364 4.350 -0.000 0.000 0.190 281 E C 2.975 179.457 176.600 -0.197 0.000 0.982 281 E CA 0.905 57.218 56.400 -0.145 0.000 0.803 281 E CB -0.680 28.944 29.700 -0.127 0.000 0.755 281 E HN 0.320 nan 8.360 nan 0.000 0.453 282 A N 1.321 123.960 122.820 -0.301 0.000 1.873 282 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 282 A C 2.520 180.033 177.584 -0.119 0.000 1.193 282 A CA 3.212 55.112 52.037 -0.229 0.000 0.629 282 A CB -1.386 17.492 19.000 -0.204 0.000 0.826 282 A HN 0.437 nan 8.150 nan 0.000 0.447 283 T N -2.453 112.042 114.554 -0.097 0.000 2.803 283 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 283 T C 1.916 176.585 174.700 -0.053 0.000 1.052 283 T CA 1.559 63.622 62.100 -0.062 0.000 1.136 283 T CB -0.386 68.450 68.868 -0.053 0.000 0.864 283 T HN 0.488 nan 8.240 nan 0.000 0.467 284 R N 0.047 120.511 120.500 -0.060 0.000 2.189 284 R HA 0.206 4.546 4.340 -0.000 0.000 0.223 284 R C 0.835 177.112 176.300 -0.038 0.000 1.092 284 R CA 0.399 56.474 56.100 -0.042 0.000 0.989 284 R CB -0.360 29.918 30.300 -0.036 0.000 0.876 284 R HN 0.453 nan 8.270 nan 0.000 0.457 285 L N 0.000 121.193 121.223 -0.050 0.000 2.949 285 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 285 L CA 0.000 54.816 54.840 -0.041 0.000 0.813 285 L CB 0.000 42.028 42.059 -0.052 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502