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 2b4y_1_D DATA FIRST_RESID 36 DATA SEQUENCE PSSSXADFRK FFAKAKHIVI ISGAGVSAES GVPTFXXXXX YWRKWQAQDL DATA SEQUENCE ATPLAFAHNP SRVWEFYHYR REVXGSKEPN AGHRAIAECE TRLGKQGRRV DATA SEQUENCE VVITQNIDEL HRKAGTKNLL EIHGSLFKTR CTSCGVVAEN YKSPICPALS DATA SEQUENCE GKGAPEPGTQ DASIPVEKLP RCEEAGCGGL LRPHVVWFGE NLDPAILEEV DATA SEQUENCE DRELAHCDLC LVVGTSSVVY PAAXFAPQVA ARGVPVAEFN TETTPATNRF DATA SEQUENCE RFHFQGPCGT TLPEALA 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 36 P HA 0.000 nan 4.420 nan 0.000 0.216 36 P C 0.000 177.258 177.300 -0.070 0.000 1.155 36 P CA 0.000 63.048 63.100 -0.087 0.000 0.800 36 P CB 0.000 31.655 31.700 -0.076 0.000 0.726 37 S N -0.641 115.006 115.700 -0.088 0.000 2.624 37 S HA 0.460 4.930 4.470 -0.000 0.000 0.263 37 S C 0.418 175.022 174.600 0.007 0.000 1.287 37 S CA 0.538 58.741 58.200 0.005 0.000 0.990 37 S CB 0.200 63.432 63.200 0.054 0.000 0.950 37 S HN 0.385 nan 8.310 nan 0.000 0.561 38 S N 0.830 116.587 115.700 0.095 0.000 2.900 38 S HA 0.257 4.727 4.470 -0.000 0.000 0.253 38 S C 0.322 175.151 174.600 0.382 0.000 1.029 38 S CA -0.408 57.848 58.200 0.093 0.000 1.096 38 S CB 0.281 63.539 63.200 0.097 0.000 1.067 38 S HN 0.731 nan 8.310 nan 0.000 0.610 42 D N -0.209 120.261 120.400 0.117 0.000 2.117 42 D HA -0.096 4.544 4.640 -0.000 0.000 0.197 42 D C 1.551 177.909 176.300 0.097 0.000 0.987 42 D CA 1.771 55.852 54.000 0.135 0.000 0.829 42 D CB -0.265 40.764 40.800 0.382 0.000 0.961 42 D HN 0.442 nan 8.370 nan 0.000 0.460 43 F N 2.371 122.212 119.950 -0.183 0.000 2.075 43 F HA -0.147 4.380 4.527 0.000 0.000 0.297 43 F C 2.258 178.084 175.800 0.043 0.000 1.113 43 F CA 1.362 59.198 58.000 -0.273 0.000 1.218 43 F CB -0.020 38.686 39.000 -0.490 0.000 0.984 43 F HN -0.205 nan 8.300 nan 0.000 0.472 44 R N 0.839 121.315 120.500 -0.039 0.000 2.127 44 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 44 R C 2.064 178.347 176.300 -0.028 0.000 1.134 44 R CA 1.158 57.258 56.100 0.001 0.000 0.975 44 R CB -0.726 29.629 30.300 0.091 0.000 0.865 44 R HN 0.376 nan 8.270 nan 0.000 0.447 45 K N 0.415 120.763 120.400 -0.088 0.000 2.009 45 K HA -0.139 4.181 4.320 -0.000 0.000 0.210 45 K C 2.147 178.647 176.600 -0.166 0.000 1.049 45 K CA 1.429 57.616 56.287 -0.167 0.000 0.929 45 K CB -0.483 31.847 32.500 -0.283 0.000 0.714 45 K HN 0.116 nan 8.250 nan 0.000 0.440 46 F N 0.566 120.498 119.950 -0.029 0.000 2.102 46 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 46 F C 2.386 178.151 175.800 -0.059 0.000 1.105 46 F CA 0.808 58.798 58.000 -0.017 0.000 1.239 46 F CB -0.922 38.100 39.000 0.038 0.000 0.991 46 F HN -0.041 nan 8.300 nan 0.000 0.474 47 F N 1.078 120.914 119.950 -0.190 0.000 2.154 47 F HA -0.245 4.282 4.527 0.000 0.000 0.301 47 F C 2.297 178.029 175.800 -0.114 0.000 1.087 47 F CA 1.033 58.877 58.000 -0.259 0.000 1.274 47 F CB -0.922 37.776 39.000 -0.504 0.000 1.009 47 F HN -0.061 nan 8.300 nan 0.000 0.485 48 A N -0.477 122.231 122.820 -0.185 0.000 1.940 48 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 48 A C 2.093 179.567 177.584 -0.185 0.000 1.176 48 A CA 1.723 53.622 52.037 -0.230 0.000 0.631 48 A CB -0.362 18.565 19.000 -0.122 0.000 0.814 48 A HN 0.279 nan 8.150 nan 0.000 0.446 49 K N -0.950 119.392 120.400 -0.097 0.000 2.374 49 K HA 0.361 4.681 4.320 -0.000 0.000 0.202 49 K C 0.437 177.024 176.600 -0.023 0.000 1.040 49 K CA 0.524 56.779 56.287 -0.054 0.000 1.085 49 K CB 0.028 32.518 32.500 -0.016 0.000 0.873 49 K HN 0.363 nan 8.250 nan 0.000 0.539 50 A N 2.874 125.687 122.820 -0.012 0.000 2.537 50 A HA -0.046 4.273 4.320 -0.000 0.000 0.260 50 A C 1.291 178.888 177.584 0.021 0.000 1.082 50 A CA 0.299 52.360 52.037 0.041 0.000 0.765 50 A CB 0.019 19.070 19.000 0.086 0.000 1.019 50 A HN 0.299 nan 8.150 nan 0.000 0.507 51 K N 2.194 122.628 120.400 0.056 0.000 2.400 51 K HA -0.012 4.308 4.320 -0.000 0.000 0.194 51 K C 0.102 176.751 176.600 0.082 0.000 1.033 51 K CA 1.216 57.531 56.287 0.047 0.000 1.021 51 K CB 0.113 32.649 32.500 0.059 0.000 0.808 51 K HN 0.833 nan 8.250 nan 0.000 0.505 52 H N 0.262 119.345 119.070 0.022 0.000 3.198 52 H HA 0.353 4.908 4.556 -0.001 0.000 0.317 52 H C -1.453 173.902 175.328 0.044 0.000 1.178 52 H CA -0.621 55.445 56.048 0.029 0.000 1.609 52 H CB 0.660 30.446 29.762 0.040 0.000 1.819 52 H HN 0.026 nan 8.280 nan 0.000 0.533 53 I N 5.359 126.073 120.570 0.240 0.000 2.336 53 I HA 0.268 4.438 4.170 -0.000 0.000 0.292 53 I C -0.325 175.917 176.117 0.207 0.000 0.991 53 I CA -1.062 60.365 61.300 0.212 0.000 1.227 53 I CB 1.777 39.893 38.000 0.194 0.000 1.366 53 I HN 0.238 nan 8.210 nan 0.000 0.466 54 V N 7.605 127.619 119.914 0.168 0.000 2.370 54 V HA 0.430 4.550 4.120 -0.000 0.000 0.283 54 V C 0.057 176.198 176.094 0.078 0.000 1.023 54 V CA -0.434 61.933 62.300 0.111 0.000 0.857 54 V CB 1.831 33.696 31.823 0.069 0.000 0.985 54 V HN 0.479 nan 8.190 nan 0.000 0.443 55 I N 6.048 126.645 120.570 0.045 0.000 2.354 55 I HA 0.478 4.647 4.170 -0.000 0.000 0.292 55 I C -0.491 175.633 176.117 0.013 0.000 0.989 55 I CA -0.290 61.026 61.300 0.027 0.000 1.188 55 I CB 1.645 39.639 38.000 -0.009 0.000 1.342 55 I HN 0.430 nan 8.210 nan 0.000 0.457 56 I N 6.000 126.595 120.570 0.041 0.000 2.330 56 I HA 0.274 4.443 4.170 -0.000 0.000 0.289 56 I C 0.104 176.261 176.117 0.068 0.000 1.001 56 I CA -0.063 61.277 61.300 0.066 0.000 1.193 56 I CB 1.486 39.550 38.000 0.105 0.000 1.345 56 I HN 0.596 nan 8.210 nan 0.000 0.461 57 S N 4.266 120.010 115.700 0.075 0.000 2.532 57 S HA 0.916 5.386 4.470 -0.000 0.000 0.301 57 S C -0.274 174.410 174.600 0.139 0.000 1.083 57 S CA -0.616 57.662 58.200 0.130 0.000 1.025 57 S CB 2.144 65.488 63.200 0.239 0.000 1.056 57 S HN 0.693 nan 8.310 nan 0.000 0.494 58 G N 0.097 108.986 108.800 0.149 0.000 3.175 58 G HA2 0.658 4.618 3.960 -0.000 0.000 0.255 58 G HA3 0.658 4.618 3.960 -0.000 0.000 0.255 58 G C 0.748 175.761 174.900 0.188 0.000 1.352 58 G CA -0.430 44.772 45.100 0.171 0.000 1.037 58 G HN 1.131 nan 8.290 nan 0.000 0.556 59 A N -0.856 122.101 122.820 0.228 0.000 2.015 59 A HA 0.175 4.495 4.320 -0.000 0.000 0.219 59 A C 2.495 180.132 177.584 0.087 0.000 1.163 59 A CA 2.172 54.312 52.037 0.171 0.000 0.646 59 A CB -0.981 18.117 19.000 0.163 0.000 0.806 59 A HN 1.237 nan 8.150 nan 0.000 0.448 60 G N -0.649 108.208 108.800 0.094 0.000 2.485 60 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.221 60 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.221 60 G C 1.499 176.407 174.900 0.014 0.000 1.115 60 G CA 1.173 46.307 45.100 0.057 0.000 0.751 60 G HN 0.480 nan 8.290 nan 0.000 0.567 61 V N 0.192 120.111 119.914 0.008 0.000 2.970 61 V HA 0.018 4.138 4.120 -0.000 0.000 0.260 61 V C 2.344 178.321 176.094 -0.195 0.000 1.100 61 V CA 2.192 64.422 62.300 -0.116 0.000 1.122 61 V CB 0.154 31.907 31.823 -0.118 0.000 0.721 61 V HN 0.312 nan 8.190 nan 0.000 0.483 62 S N -0.677 115.022 115.700 -0.002 0.000 2.539 62 S HA 0.344 4.814 4.470 -0.000 0.000 0.221 62 S C 1.904 176.535 174.600 0.051 0.000 0.987 62 S CA 0.491 58.761 58.200 0.117 0.000 0.929 62 S CB 0.601 63.886 63.200 0.143 0.000 0.832 62 S HN 0.684 nan 8.310 nan 0.000 0.492 63 A N 2.092 124.918 122.820 0.010 0.000 1.933 63 A HA -0.112 4.207 4.320 -0.000 0.000 0.218 63 A C 1.669 179.255 177.584 0.004 0.000 1.175 63 A CA 1.241 53.278 52.037 0.001 0.000 0.628 63 A CB -0.349 18.652 19.000 0.002 0.000 0.814 63 A HN 0.513 nan 8.150 nan 0.000 0.444 64 E N -0.040 120.160 120.200 -0.001 0.000 2.494 64 E HA 0.072 4.422 4.350 -0.000 0.000 0.193 64 E C 1.028 177.639 176.600 0.018 0.000 1.074 64 E CA 0.304 56.705 56.400 0.001 0.000 0.867 64 E CB 0.094 29.785 29.700 -0.016 0.000 0.924 64 E HN 0.474 nan 8.360 nan 0.000 0.502 65 S N -0.503 115.219 115.700 0.038 0.000 2.556 65 S HA 0.152 4.622 4.470 -0.000 0.000 0.216 65 S C 1.308 175.918 174.600 0.016 0.000 0.970 65 S CA 0.431 58.655 58.200 0.040 0.000 0.912 65 S CB 0.840 64.083 63.200 0.071 0.000 0.790 65 S HN 0.504 nan 8.310 nan 0.000 0.504 66 G N 1.327 110.134 108.800 0.011 0.000 2.143 66 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.249 66 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.249 66 G C 0.053 174.949 174.900 -0.007 0.000 0.981 66 G CA 0.076 45.178 45.100 0.004 0.000 0.665 66 G HN 0.415 nan 8.290 nan 0.000 0.528 67 V N 1.858 121.766 119.914 -0.010 0.000 2.461 67 V HA 0.433 4.553 4.120 -0.000 0.000 0.275 67 V C -1.148 174.908 176.094 -0.063 0.000 1.047 67 V CA -1.393 60.886 62.300 -0.036 0.000 0.955 67 V CB 1.168 32.974 31.823 -0.030 0.000 0.988 67 V HN 0.188 nan 8.190 nan 0.000 0.471 68 P HA 0.267 nan 4.420 nan 0.000 0.272 68 P C 0.127 177.289 177.300 -0.229 0.000 1.223 68 P CA -0.174 62.863 63.100 -0.105 0.000 0.784 68 P CB 0.426 32.084 31.700 -0.068 0.000 0.923 69 T N -1.218 113.223 114.554 -0.189 0.000 2.849 69 T HA 0.571 4.921 4.350 -0.000 0.000 0.276 69 T C 0.132 174.627 174.700 -0.342 0.000 0.971 69 T CA -0.356 61.588 62.100 -0.259 0.000 0.949 69 T CB 0.159 69.005 68.868 -0.036 0.000 1.093 69 T HN 0.091 nan 8.240 nan 0.000 0.545 77 W N 5.735 127.049 121.300 0.023 0.000 2.587 77 W HA 0.655 5.315 4.660 -0.000 0.000 0.324 77 W C 0.493 177.027 176.519 0.025 0.000 1.008 77 W CA -1.024 56.331 57.345 0.017 0.000 1.265 77 W CB 0.902 30.405 29.460 0.071 0.000 1.328 77 W HN 0.993 nan 8.180 nan 0.000 0.432 78 R N 2.316 122.543 120.500 -0.455 0.000 3.750 78 R HA -0.359 3.981 4.340 -0.000 0.000 0.495 78 R C 1.474 177.530 176.300 -0.407 0.000 0.241 78 R CA 2.144 57.961 56.100 -0.472 0.000 1.551 78 R CB -0.976 28.986 30.300 -0.563 0.000 0.956 78 R HN 0.665 nan 8.270 nan 0.000 0.584 79 K N 0.350 120.303 120.400 -0.745 0.000 2.459 79 K HA 0.074 4.394 4.320 -0.000 0.000 0.193 79 K C 0.340 176.582 176.600 -0.596 0.000 1.030 79 K CA 0.654 56.478 56.287 -0.772 0.000 1.026 79 K CB 0.231 32.112 32.500 -1.032 0.000 0.809 79 K HN 0.206 nan 8.250 nan 0.000 0.504 80 W N 2.449 123.721 121.300 -0.047 0.000 2.509 80 W HA 0.336 4.995 4.660 -0.000 0.000 0.351 80 W C 0.098 176.581 176.519 -0.060 0.000 1.107 80 W CA -0.823 56.491 57.345 -0.053 0.000 1.264 80 W CB 0.798 30.228 29.460 -0.050 0.000 1.312 80 W HN -0.024 nan 8.180 nan 0.000 0.608 81 Q N 0.242 120.122 119.800 0.134 0.000 2.240 81 Q HA 0.480 4.820 4.340 -0.000 0.000 0.260 81 Q C 0.994 176.965 176.000 -0.048 0.000 1.018 81 Q CA -0.553 55.282 55.803 0.053 0.000 0.898 81 Q CB 1.776 30.531 28.738 0.029 0.000 1.301 81 Q HN 0.534 nan 8.270 nan 0.000 0.469 82 A N 1.017 123.857 122.820 0.033 0.000 1.948 82 A HA -0.254 4.065 4.320 -0.000 0.000 0.220 82 A C 1.854 179.448 177.584 0.016 0.000 1.177 82 A CA 1.787 53.892 52.037 0.114 0.000 0.636 82 A CB -0.524 18.763 19.000 0.479 0.000 0.815 82 A HN 0.778 nan 8.150 nan 0.000 0.449 83 Q N -0.186 119.451 119.800 -0.273 0.000 2.439 83 Q HA -0.163 4.177 4.340 -0.000 0.000 0.211 83 Q C 0.246 176.010 176.000 -0.393 0.000 0.978 83 Q CA 1.398 56.723 55.803 -0.796 0.000 0.897 83 Q CB -0.502 27.683 28.738 -0.923 0.000 0.956 83 Q HN 0.663 nan 8.270 nan 0.000 0.483 84 D N 0.057 120.328 120.400 -0.215 0.000 2.346 84 D HA 0.149 4.789 4.640 -0.000 0.000 0.206 84 D C 1.678 177.837 176.300 -0.234 0.000 1.001 84 D CA 0.324 54.235 54.000 -0.149 0.000 0.871 84 D CB 0.488 41.306 40.800 0.030 0.000 0.943 84 D HN 0.254 nan 8.370 nan 0.000 0.518 85 L N -0.126 120.936 121.223 -0.269 0.000 2.624 85 L HA 0.280 4.620 4.340 -0.000 0.000 0.222 85 L C 1.128 177.850 176.870 -0.247 0.000 1.046 85 L CA 0.142 54.785 54.840 -0.327 0.000 0.872 85 L CB 0.413 42.106 42.059 -0.609 0.000 1.190 85 L HN -0.213 nan 8.230 nan 0.000 0.487 86 A N 1.103 123.858 122.820 -0.108 0.000 3.126 86 A HA 0.504 4.823 4.320 -0.000 0.000 0.268 86 A C 0.127 177.489 177.584 -0.370 0.000 1.605 86 A CA 0.133 52.062 52.037 -0.179 0.000 1.305 86 A CB -0.926 18.337 19.000 0.438 0.000 1.160 86 A HN 0.276 nan 8.150 nan 0.000 0.609 87 T N -2.656 111.434 114.554 -0.774 0.000 2.932 87 T HA 0.555 4.905 4.350 -0.000 0.000 0.318 87 T C -2.753 171.640 174.700 -0.512 0.000 1.265 87 T CA -1.312 60.578 62.100 -0.350 0.000 1.036 87 T CB 2.014 70.794 68.868 -0.147 0.000 1.209 87 T HN -0.041 nan 8.240 nan 0.000 0.484 88 P HA -0.008 nan 4.420 nan 0.000 0.218 88 P C 1.644 178.904 177.300 -0.067 0.000 1.149 88 P CA 0.218 63.360 63.100 0.070 0.000 0.817 88 P CB 0.060 31.881 31.700 0.202 0.000 0.785 89 L N 0.037 121.168 121.223 -0.153 0.000 2.017 89 L HA -0.078 4.261 4.340 -0.000 0.000 0.208 89 L C 2.396 179.024 176.870 -0.404 0.000 1.073 89 L CA 2.020 56.674 54.840 -0.310 0.000 0.745 89 L CB -1.685 40.224 42.059 -0.251 0.000 0.894 89 L HN -0.101 nan 8.230 nan 0.000 0.432 90 A N -1.238 121.407 122.820 -0.291 0.000 1.908 90 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 90 A C 2.304 179.761 177.584 -0.211 0.000 1.181 90 A CA 2.021 53.909 52.037 -0.249 0.000 0.627 90 A CB -1.171 17.660 19.000 -0.281 0.000 0.818 90 A HN 0.498 nan 8.150 nan 0.000 0.445 91 F N 0.737 120.448 119.950 -0.399 0.000 2.186 91 F HA 0.007 4.534 4.527 -0.000 0.000 0.299 91 F C 2.509 178.245 175.800 -0.107 0.000 1.090 91 F CA 1.025 58.852 58.000 -0.289 0.000 1.307 91 F CB -0.348 38.406 39.000 -0.410 0.000 1.019 91 F HN 0.248 nan 8.300 nan 0.000 0.489 92 A N -0.573 122.208 122.820 -0.064 0.000 1.902 92 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 92 A C 1.988 179.550 177.584 -0.037 0.000 1.181 92 A CA 2.015 54.011 52.037 -0.069 0.000 0.623 92 A CB -1.343 17.633 19.000 -0.039 0.000 0.818 92 A HN 0.654 nan 8.150 nan 0.000 0.443 93 H N -2.337 116.671 119.070 -0.104 0.000 2.470 93 H HA 0.054 4.610 4.556 -0.000 0.000 0.289 93 H C 0.188 175.442 175.328 -0.124 0.000 1.033 93 H CA 0.674 56.664 56.048 -0.096 0.000 1.331 93 H CB 0.301 30.016 29.762 -0.079 0.000 1.414 93 H HN 0.382 nan 8.280 nan 0.000 0.545 94 N N -0.438 118.229 118.700 -0.055 0.000 2.751 94 N HA 0.041 4.781 4.740 -0.000 0.000 0.234 94 N C -2.331 173.065 175.510 -0.189 0.000 1.403 94 N CA -1.355 51.632 53.050 -0.105 0.000 0.747 94 N CB 0.914 39.343 38.487 -0.097 0.000 1.326 94 N HN 0.045 nan 8.380 nan 0.000 0.532 95 P HA -0.092 nan 4.420 nan 0.000 0.219 95 P C 1.396 178.696 177.300 -0.000 0.000 1.150 95 P CA 0.785 63.604 63.100 -0.467 0.000 0.814 95 P CB 0.514 31.819 31.700 -0.657 0.000 0.787 96 S N -0.012 115.711 115.700 0.040 0.000 2.368 96 S HA -0.187 4.282 4.470 -0.000 0.000 0.225 96 S C 2.295 177.005 174.600 0.183 0.000 1.030 96 S CA 1.081 59.370 58.200 0.147 0.000 0.999 96 S CB -0.697 62.555 63.200 0.087 0.000 0.844 96 S HN 0.015 nan 8.310 nan 0.000 0.459 97 R N 0.162 120.709 120.500 0.078 0.000 2.092 97 R HA -0.025 4.314 4.340 -0.000 0.000 0.231 97 R C 2.099 178.452 176.300 0.089 0.000 1.119 97 R CA 1.520 57.663 56.100 0.070 0.000 0.970 97 R CB -0.392 29.824 30.300 -0.140 0.000 0.864 97 R HN 0.412 nan 8.270 nan 0.000 0.440 98 V N -0.321 119.631 119.914 0.063 0.000 2.295 98 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 98 V C 1.830 178.101 176.094 0.295 0.000 1.049 98 V CA 1.883 64.268 62.300 0.142 0.000 1.024 98 V CB -0.644 31.270 31.823 0.151 0.000 0.648 98 V HN 0.460 nan 8.190 nan 0.000 0.447 99 W N 0.324 121.819 121.300 0.326 0.000 2.363 99 W HA -0.110 4.550 4.660 -0.000 0.000 0.296 99 W C 2.595 179.285 176.519 0.284 0.000 1.212 99 W CA 1.268 58.807 57.345 0.323 0.000 1.260 99 W CB -0.035 29.573 29.460 0.246 0.000 1.131 99 W HN 0.235 nan 8.180 nan 0.000 0.530 100 E N -0.448 120.051 120.200 0.498 0.000 2.085 100 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 100 E C 1.930 178.715 176.600 0.309 0.000 0.994 100 E CA 1.486 58.177 56.400 0.485 0.000 0.801 100 E CB -0.582 29.462 29.700 0.573 0.000 0.743 100 E HN 0.228 nan 8.360 nan 0.000 0.453 101 F N 0.656 120.369 119.950 -0.396 0.000 2.095 101 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 101 F C 1.850 177.342 175.800 -0.514 0.000 1.104 101 F CA 1.504 58.837 58.000 -1.112 0.000 1.232 101 F CB -0.650 37.690 39.000 -1.099 0.000 0.987 101 F HN 0.019 nan 8.300 nan 0.000 0.475 102 Y N -1.157 119.027 120.300 -0.192 0.000 2.314 102 Y HA -0.163 4.387 4.550 -0.000 0.000 0.293 102 Y C 2.670 178.590 175.900 0.032 0.000 1.129 102 Y CA 1.726 59.702 58.100 -0.207 0.000 1.201 102 Y CB -0.869 37.473 38.460 -0.198 0.000 0.999 102 Y HN 0.245 nan 8.280 nan 0.000 0.541 103 H N -1.044 118.210 119.070 0.306 0.000 2.321 103 H HA -0.265 4.291 4.556 -0.000 0.000 0.300 103 H C 2.121 177.561 175.328 0.187 0.000 1.087 103 H CA 2.155 58.366 56.048 0.272 0.000 1.319 103 H CB -0.773 29.175 29.762 0.311 0.000 1.379 103 H HN 0.351 nan 8.280 nan 0.000 0.501 104 Y N 1.530 121.824 120.300 -0.009 0.000 2.053 104 Y HA -0.294 4.256 4.550 -0.000 0.000 0.277 104 Y C 2.571 178.382 175.900 -0.149 0.000 1.159 104 Y CA 2.372 60.454 58.100 -0.030 0.000 1.125 104 Y CB -0.400 38.182 38.460 0.204 0.000 0.969 104 Y HN 0.140 nan 8.280 nan 0.000 0.492 105 R N -0.162 120.103 120.500 -0.392 0.000 2.103 105 R HA -0.208 4.132 4.340 -0.000 0.000 0.242 105 R C 2.402 178.498 176.300 -0.339 0.000 1.142 105 R CA 1.981 57.798 56.100 -0.472 0.000 0.960 105 R CB -0.414 29.538 30.300 -0.581 0.000 0.858 105 R HN 0.371 nan 8.270 nan 0.000 0.439 106 R N 0.430 120.773 120.500 -0.261 0.000 2.083 106 R HA -0.121 4.218 4.340 -0.000 0.000 0.237 106 R C 2.251 178.548 176.300 -0.003 0.000 1.137 106 R CA 1.364 57.366 56.100 -0.163 0.000 0.951 106 R CB -0.124 30.143 30.300 -0.054 0.000 0.851 106 R HN 0.225 nan 8.270 nan 0.000 0.434 107 E N 0.509 120.610 120.200 -0.165 0.000 2.072 107 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 107 E C 1.247 177.776 176.600 -0.119 0.000 0.985 107 E CA 0.432 56.754 56.400 -0.129 0.000 0.801 107 E CB -0.437 29.120 29.700 -0.237 0.000 0.750 107 E HN 0.030 nan 8.360 nan 0.000 0.452 111 S N 0.144 115.839 115.700 -0.008 0.000 2.539 111 S HA 0.396 4.865 4.470 -0.000 0.000 0.221 111 S C 0.410 175.000 174.600 -0.017 0.000 0.987 111 S CA -0.305 57.887 58.200 -0.013 0.000 0.929 111 S CB 0.604 63.800 63.200 -0.007 0.000 0.832 111 S HN 0.077 nan 8.310 nan 0.000 0.492 112 K N 2.176 122.565 120.400 -0.018 0.000 2.110 112 K HA 0.566 4.886 4.320 -0.000 0.000 0.263 112 K C -0.248 176.327 176.600 -0.042 0.000 0.975 112 K CA -0.096 56.177 56.287 -0.022 0.000 0.895 112 K CB 1.147 33.637 32.500 -0.017 0.000 1.060 112 K HN 0.388 nan 8.250 nan 0.000 0.448 113 E N 1.923 122.099 120.200 -0.039 0.000 2.277 113 E HA 0.364 4.714 4.350 -0.000 0.000 0.266 113 E C -2.482 174.084 176.600 -0.057 0.000 0.901 113 E CA -2.227 54.141 56.400 -0.053 0.000 0.782 113 E CB 1.675 31.355 29.700 -0.033 0.000 1.228 113 E HN 0.190 nan 8.360 nan 0.000 0.424 114 P HA -0.042 nan 4.420 nan 0.000 0.266 114 P C -0.930 176.440 177.300 0.116 0.000 1.195 114 P CA 0.021 63.080 63.100 -0.068 0.000 0.768 114 P CB 0.409 32.043 31.700 -0.109 0.000 0.838 115 N N 1.089 119.981 118.700 0.320 0.000 2.604 115 N HA 0.438 5.178 4.740 -0.000 0.000 0.297 115 N C 1.072 176.613 175.510 0.052 0.000 1.266 115 N CA -0.555 52.565 53.050 0.118 0.000 0.961 115 N CB -0.347 38.178 38.487 0.063 0.000 1.166 115 N HN 0.193 nan 8.380 nan 0.000 0.601 116 A N -0.577 122.237 122.820 -0.009 0.000 1.917 116 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 116 A C 2.050 179.593 177.584 -0.068 0.000 1.182 116 A CA 2.200 54.217 52.037 -0.033 0.000 0.633 116 A CB -1.920 17.054 19.000 -0.043 0.000 0.819 116 A HN 0.798 nan 8.150 nan 0.000 0.448 117 G N -0.852 107.868 108.800 -0.134 0.000 2.459 117 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.217 117 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.217 117 G C 1.444 176.241 174.900 -0.171 0.000 1.183 117 G CA 1.164 46.141 45.100 -0.205 0.000 0.776 117 G HN 0.733 nan 8.290 nan 0.000 0.552 118 H N 0.671 119.711 119.070 -0.050 0.000 2.352 118 H HA -0.038 4.518 4.556 -0.000 0.000 0.299 118 H C 2.843 178.179 175.328 0.012 0.000 1.097 118 H CA 1.431 57.464 56.048 -0.025 0.000 1.311 118 H CB -0.184 29.514 29.762 -0.108 0.000 1.377 118 H HN 0.326 nan 8.280 nan 0.000 0.504 119 R N 0.564 121.128 120.500 0.105 0.000 2.070 119 R HA -0.075 4.265 4.340 -0.000 0.000 0.233 119 R C 2.690 179.009 176.300 0.032 0.000 1.137 119 R CA 1.141 57.274 56.100 0.056 0.000 0.945 119 R CB -0.391 29.927 30.300 0.029 0.000 0.845 119 R HN 0.256 nan 8.270 nan 0.000 0.430 120 A N 1.280 124.099 122.820 -0.001 0.000 1.908 120 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 120 A C 2.181 179.763 177.584 -0.004 0.000 1.181 120 A CA 1.387 53.412 52.037 -0.020 0.000 0.627 120 A CB -0.572 18.383 19.000 -0.075 0.000 0.818 120 A HN 0.221 nan 8.150 nan 0.000 0.445 121 I N -0.516 120.057 120.570 0.005 0.000 2.179 121 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 121 I C 2.972 179.124 176.117 0.057 0.000 1.088 121 I CA 1.121 62.439 61.300 0.031 0.000 1.357 121 I CB -0.316 37.728 38.000 0.074 0.000 1.051 121 I HN 0.375 nan 8.210 nan 0.000 0.409 122 A N 0.980 123.848 122.820 0.080 0.000 1.930 122 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 122 A C 2.253 179.861 177.584 0.041 0.000 1.175 122 A CA 1.758 53.833 52.037 0.065 0.000 0.627 122 A CB -0.636 18.408 19.000 0.073 0.000 0.815 122 A HN 0.633 nan 8.150 nan 0.000 0.443 123 E N -0.726 119.497 120.200 0.039 0.000 2.107 123 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 123 E C 2.093 178.719 176.600 0.044 0.000 0.982 123 E CA 1.152 57.571 56.400 0.032 0.000 0.809 123 E CB -0.961 28.753 29.700 0.024 0.000 0.756 123 E HN 0.498 nan 8.360 nan 0.000 0.459 124 C N 1.937 121.278 119.300 0.067 0.000 2.376 124 C HA -0.225 4.235 4.460 -0.000 0.000 0.275 124 C C 2.852 177.885 174.990 0.072 0.000 1.200 124 C CA 1.948 61.035 59.018 0.115 0.000 1.756 124 C CB -1.010 26.830 27.740 0.168 0.000 2.050 124 C HN 0.720 nan 8.230 nan 0.000 0.460 125 E N -0.662 119.567 120.200 0.050 0.000 2.118 125 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 125 E C 2.039 178.639 176.600 0.001 0.000 0.992 125 E CA 1.972 58.384 56.400 0.019 0.000 0.804 125 E CB -0.267 29.439 29.700 0.010 0.000 0.741 125 E HN 0.700 nan 8.360 nan 0.000 0.458 126 T N 1.156 115.714 114.554 0.006 0.000 2.737 126 T HA -0.173 4.177 4.350 -0.000 0.000 0.265 126 T C 1.662 176.354 174.700 -0.012 0.000 1.038 126 T CA 1.686 63.783 62.100 -0.004 0.000 1.144 126 T CB -0.229 68.639 68.868 0.000 0.000 0.866 126 T HN 0.368 nan 8.240 nan 0.000 0.434 127 R N 0.954 121.449 120.500 -0.009 0.000 2.053 127 R HA 0.075 4.415 4.340 -0.000 0.000 0.174 127 R C 1.931 178.209 176.300 -0.036 0.000 0.971 127 R CA 0.669 56.755 56.100 -0.022 0.000 1.242 127 R CB -1.250 29.038 30.300 -0.020 0.000 0.679 127 R HN 0.055 nan 8.270 nan 0.000 0.567 128 L N 0.886 122.078 121.223 -0.052 0.000 2.463 128 L HA -0.329 4.011 4.340 -0.000 0.000 0.225 128 L C 2.561 179.393 176.870 -0.062 0.000 1.130 128 L CA 2.571 57.365 54.840 -0.075 0.000 0.859 128 L CB -1.206 40.808 42.059 -0.074 0.000 0.936 128 L HN 0.869 nan 8.230 nan 0.000 0.452 129 G N -2.193 106.577 108.800 -0.049 0.000 2.484 129 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.218 129 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.218 129 G C 1.601 176.475 174.900 -0.044 0.000 1.130 129 G CA 0.706 45.776 45.100 -0.050 0.000 0.784 129 G HN 0.395 nan 8.290 nan 0.000 0.543 130 K N 0.322 120.699 120.400 -0.039 0.000 2.057 130 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 130 K C 2.150 178.726 176.600 -0.039 0.000 1.049 130 K CA 0.954 57.220 56.287 -0.035 0.000 0.931 130 K CB -0.066 32.415 32.500 -0.031 0.000 0.714 130 K HN 0.495 nan 8.250 nan 0.000 0.440 131 Q N -0.402 119.369 119.800 -0.048 0.000 2.455 131 Q HA 0.030 4.370 4.340 -0.000 0.000 0.184 131 Q C 1.599 177.571 176.000 -0.048 0.000 1.145 131 Q CA 0.604 56.377 55.803 -0.050 0.000 1.123 131 Q CB -0.523 28.178 28.738 -0.062 0.000 2.291 131 Q HN 0.168 nan 8.270 nan 0.000 0.584 132 G N -0.351 108.421 108.800 -0.047 0.000 2.744 132 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.211 132 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.211 132 G C 0.371 175.240 174.900 -0.051 0.000 1.143 132 G CA -0.176 44.899 45.100 -0.042 0.000 0.788 132 G HN 0.228 nan 8.290 nan 0.000 0.534 133 R N -0.134 120.329 120.500 -0.061 0.000 2.604 133 R HA 0.531 4.871 4.340 -0.000 0.000 0.287 133 R C -0.532 175.713 176.300 -0.092 0.000 0.970 133 R CA -0.847 55.211 56.100 -0.070 0.000 0.946 133 R CB 1.747 32.003 30.300 -0.073 0.000 1.127 133 R HN 0.011 nan 8.270 nan 0.000 0.473 134 R N 1.899 122.320 120.500 -0.133 0.000 2.294 134 R HA 0.352 4.692 4.340 -0.000 0.000 0.319 134 R C -1.102 175.100 176.300 -0.163 0.000 0.984 134 R CA -0.452 55.517 56.100 -0.220 0.000 0.861 134 R CB 1.189 31.213 30.300 -0.460 0.000 1.104 134 R HN 0.356 nan 8.270 nan 0.000 0.451 135 V N 5.341 125.192 119.914 -0.104 0.000 2.495 135 V HA 0.467 4.587 4.120 -0.000 0.000 0.298 135 V C -0.688 175.372 176.094 -0.057 0.000 1.031 135 V CA -0.728 61.552 62.300 -0.035 0.000 0.871 135 V CB 1.660 33.493 31.823 0.016 0.000 0.988 135 V HN 0.569 nan 8.190 nan 0.000 0.432 136 V N 6.007 125.906 119.914 -0.024 0.000 2.709 136 V HA 0.661 4.781 4.120 -0.000 0.000 0.308 136 V C -0.844 175.234 176.094 -0.026 0.000 1.062 136 V CA -0.343 61.941 62.300 -0.027 0.000 0.901 136 V CB 2.422 34.240 31.823 -0.008 0.000 1.003 136 V HN 0.620 nan 8.190 nan 0.000 0.425 137 V N 7.937 127.808 119.914 -0.070 0.000 2.394 137 V HA 0.515 4.635 4.120 -0.000 0.000 0.282 137 V C 0.027 176.063 176.094 -0.097 0.000 1.031 137 V CA -0.325 61.895 62.300 -0.133 0.000 0.881 137 V CB 1.457 33.103 31.823 -0.295 0.000 0.982 137 V HN 0.722 nan 8.190 nan 0.000 0.451 138 I N 4.216 124.750 120.570 -0.061 0.000 2.371 138 I HA 0.320 4.490 4.170 -0.000 0.000 0.282 138 I C 0.230 176.344 176.117 -0.004 0.000 1.031 138 I CA 0.124 61.414 61.300 -0.017 0.000 1.180 138 I CB 1.550 39.562 38.000 0.021 0.000 1.336 138 I HN 0.577 nan 8.210 nan 0.000 0.467 139 T N 4.126 118.672 114.554 -0.013 0.000 2.855 139 T HA 0.268 4.618 4.350 -0.000 0.000 0.281 139 T C 0.656 175.335 174.700 -0.036 0.000 1.007 139 T CA -0.301 61.818 62.100 0.030 0.000 1.009 139 T CB 1.499 70.452 68.868 0.142 0.000 0.983 139 T HN 0.613 nan 8.240 nan 0.000 0.455 140 Q N 2.030 121.800 119.800 -0.050 0.000 2.425 140 Q HA 0.141 4.481 4.340 -0.000 0.000 0.204 140 Q C 0.069 176.122 176.000 0.090 0.000 0.933 140 Q CA 0.136 55.817 55.803 -0.203 0.000 0.939 140 Q CB 0.252 28.941 28.738 -0.081 0.000 1.044 140 Q HN 0.480 nan 8.270 nan 0.000 0.513 141 N N 1.046 119.839 118.700 0.156 0.000 2.529 141 N HA 0.112 4.851 4.740 -0.000 0.000 0.278 141 N C 0.583 176.198 175.510 0.174 0.000 1.146 141 N CA 0.052 53.233 53.050 0.218 0.000 0.980 141 N CB 0.985 39.602 38.487 0.218 0.000 1.124 141 N HN 0.211 nan 8.380 nan 0.000 0.458 142 I N -2.030 118.642 120.570 0.169 0.000 4.018 142 I HA 0.200 4.370 4.170 -0.000 0.000 0.337 142 I C 0.555 176.732 176.117 0.099 0.000 1.327 142 I CA -0.201 61.165 61.300 0.111 0.000 1.100 142 I CB 0.037 38.086 38.000 0.081 0.000 1.025 142 I HN 0.190 nan 8.210 nan 0.000 0.396 143 D N 1.147 121.619 120.400 0.120 0.000 2.348 143 D HA -0.178 4.462 4.640 -0.000 0.000 0.216 143 D C 0.836 177.259 176.300 0.206 0.000 0.970 143 D CA 0.509 54.589 54.000 0.133 0.000 0.889 143 D CB -0.388 40.456 40.800 0.073 0.000 0.912 143 D HN 0.547 nan 8.370 nan 0.000 0.524 144 E N -0.971 119.339 120.200 0.183 0.000 3.065 144 E HA -0.242 4.107 4.350 -0.000 0.000 0.277 144 E C 1.105 177.721 176.600 0.027 0.000 1.008 144 E CA 0.405 56.904 56.400 0.165 0.000 0.864 144 E CB -1.459 28.410 29.700 0.282 0.000 1.439 144 E HN 0.453 nan 8.360 nan 0.000 0.445 145 L N -0.155 120.999 121.223 -0.115 0.000 2.141 145 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 145 L C 2.406 179.039 176.870 -0.397 0.000 1.094 145 L CA 1.186 55.785 54.840 -0.402 0.000 0.763 145 L CB -0.521 41.062 42.059 -0.793 0.000 0.908 145 L HN 0.297 nan 8.230 nan 0.000 0.437 146 H N -0.156 118.857 119.070 -0.095 0.000 2.319 146 H HA -0.182 4.374 4.556 -0.000 0.000 0.299 146 H C 2.382 177.714 175.328 0.006 0.000 1.092 146 H CA 1.584 57.650 56.048 0.030 0.000 1.302 146 H CB -0.127 29.688 29.762 0.090 0.000 1.373 146 H HN 0.265 nan 8.280 nan 0.000 0.497 147 R N 1.147 121.726 120.500 0.132 0.000 2.081 147 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 147 R C 2.323 178.633 176.300 0.017 0.000 1.131 147 R CA 1.650 57.796 56.100 0.077 0.000 0.960 147 R CB 0.019 30.375 30.300 0.094 0.000 0.856 147 R HN 0.091 nan 8.270 nan 0.000 0.436 148 K N 0.171 120.555 120.400 -0.026 0.000 2.063 148 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 148 K C 1.670 178.236 176.600 -0.056 0.000 1.048 148 K CA 1.670 57.913 56.287 -0.074 0.000 0.928 148 K CB -0.209 32.219 32.500 -0.120 0.000 0.713 148 K HN 0.268 nan 8.250 nan 0.000 0.442 149 A N -0.716 122.080 122.820 -0.041 0.000 2.209 149 A HA 0.165 4.485 4.320 -0.000 0.000 0.212 149 A C 1.417 179.014 177.584 0.021 0.000 1.158 149 A CA 1.094 53.130 52.037 -0.001 0.000 0.742 149 A CB -0.565 18.462 19.000 0.045 0.000 0.790 149 A HN 0.586 nan 8.150 nan 0.000 0.472 150 G N -2.148 106.664 108.800 0.020 0.000 2.163 150 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.213 150 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.213 150 G C 0.313 175.231 174.900 0.031 0.000 0.991 150 G CA 0.142 45.252 45.100 0.017 0.000 0.653 150 G HN 0.560 nan 8.290 nan 0.000 0.518 151 T N 0.857 115.447 114.554 0.059 0.000 2.867 151 T HA 0.327 4.677 4.350 -0.000 0.000 0.297 151 T C 1.433 176.151 174.700 0.030 0.000 0.989 151 T CA 0.862 62.993 62.100 0.052 0.000 1.159 151 T CB 1.329 70.245 68.868 0.080 0.000 0.928 151 T HN 0.388 nan 8.240 nan 0.000 0.538 152 K N 1.871 122.277 120.400 0.010 0.000 2.329 152 K HA 0.113 4.433 4.320 -0.000 0.000 0.198 152 K C 0.306 176.902 176.600 -0.007 0.000 1.085 152 K CA -0.004 56.284 56.287 0.002 0.000 0.961 152 K CB 0.373 32.870 32.500 -0.006 0.000 0.971 152 K HN 0.325 nan 8.250 nan 0.000 0.502 153 N N 2.198 120.886 118.700 -0.020 0.000 2.868 153 N HA 0.115 4.855 4.740 -0.000 0.000 0.252 153 N C -1.269 174.221 175.510 -0.033 0.000 1.130 153 N CA 0.053 53.084 53.050 -0.032 0.000 1.026 153 N CB 0.638 39.095 38.487 -0.050 0.000 1.335 153 N HN 0.026 nan 8.380 nan 0.000 0.516 154 L N 2.137 123.348 121.223 -0.020 0.000 2.381 154 L HA 0.540 4.880 4.340 -0.000 0.000 0.274 154 L C -1.391 175.473 176.870 -0.010 0.000 0.988 154 L CA -0.549 54.279 54.840 -0.020 0.000 0.824 154 L CB 1.531 43.595 42.059 0.009 0.000 1.263 154 L HN 0.222 nan 8.230 nan 0.000 0.410 155 L N 5.064 126.276 121.223 -0.019 0.000 2.318 155 L HA 0.475 4.815 4.340 -0.000 0.000 0.277 155 L C -0.268 176.599 176.870 -0.005 0.000 1.008 155 L CA -0.372 54.462 54.840 -0.010 0.000 0.846 155 L CB 1.474 43.519 42.059 -0.023 0.000 1.220 155 L HN 0.587 nan 8.230 nan 0.000 0.423 156 E N 4.150 124.357 120.200 0.011 0.000 1.932 156 E HA 0.091 4.441 4.350 -0.000 0.000 0.259 156 E C 1.264 177.854 176.600 -0.018 0.000 1.099 156 E CA -0.182 56.226 56.400 0.014 0.000 0.970 156 E CB 0.657 30.386 29.700 0.048 0.000 1.143 156 E HN 0.673 nan 8.360 nan 0.000 0.441 157 I N -1.270 119.263 120.570 -0.062 0.000 2.614 157 I HA -0.182 3.987 4.170 -0.000 0.000 0.258 157 I C 1.077 177.179 176.117 -0.024 0.000 1.189 157 I CA 1.243 62.506 61.300 -0.063 0.000 1.462 157 I CB -0.173 37.794 38.000 -0.054 0.000 1.092 157 I HN 0.399 nan 8.210 nan 0.000 0.442 158 H N 1.319 120.364 119.070 -0.042 0.000 2.549 158 H HA 0.439 4.995 4.556 -0.000 0.000 0.279 158 H C 1.272 176.504 175.328 -0.160 0.000 1.018 158 H CA -0.097 55.890 56.048 -0.103 0.000 1.175 158 H CB 0.343 30.050 29.762 -0.092 0.000 1.485 158 H HN 0.607 nan 8.280 nan 0.000 0.543 159 G N 0.868 109.635 108.800 -0.055 0.000 2.584 159 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.229 159 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.229 159 G C -0.516 174.362 174.900 -0.036 0.000 1.320 159 G CA -0.192 44.824 45.100 -0.140 0.000 0.891 159 G HN 0.401 nan 8.290 nan 0.000 0.573 160 S N -1.454 114.217 115.700 -0.048 0.000 2.572 160 S HA 0.577 5.047 4.470 -0.000 0.000 0.274 160 S C 1.241 175.783 174.600 -0.096 0.000 1.150 160 S CA 0.233 58.431 58.200 -0.003 0.000 0.944 160 S CB 1.401 64.646 63.200 0.075 0.000 1.071 160 S HN 1.109 nan 8.310 nan 0.000 0.479 161 L N 2.828 123.942 121.223 -0.182 0.000 2.197 161 L HA -0.068 4.272 4.340 -0.000 0.000 0.215 161 L C 0.446 176.934 176.870 -0.637 0.000 1.095 161 L CA 1.540 56.101 54.840 -0.464 0.000 0.764 161 L CB -0.308 41.291 42.059 -0.768 0.000 0.897 161 L HN 0.691 nan 8.230 nan 0.000 0.436 162 F N -0.410 119.487 119.950 -0.088 0.000 2.837 162 F HA 0.301 4.828 4.527 -0.000 0.000 0.298 162 F C 0.446 176.052 175.800 -0.323 0.000 1.161 162 F CA -0.262 57.571 58.000 -0.278 0.000 1.353 162 F CB 0.039 38.754 39.000 -0.474 0.000 0.951 162 F HN -0.193 nan 8.300 nan 0.000 0.508 163 K N -0.019 120.347 120.400 -0.058 0.000 2.469 163 K HA 0.596 4.916 4.320 -0.000 0.000 0.254 163 K C -0.250 176.339 176.600 -0.018 0.000 0.939 163 K CA -0.735 55.525 56.287 -0.045 0.000 0.812 163 K CB 2.603 35.108 32.500 0.009 0.000 1.301 163 K HN 0.074 nan 8.250 nan 0.000 0.433 164 T N -0.969 113.568 114.554 -0.028 0.000 2.932 164 T HA 0.593 4.943 4.350 -0.000 0.000 0.289 164 T C -0.568 174.085 174.700 -0.079 0.000 1.039 164 T CA -1.004 61.099 62.100 0.006 0.000 1.024 164 T CB 1.979 70.890 68.868 0.072 0.000 1.090 164 T HN 0.580 nan 8.240 nan 0.000 0.496 165 R N 0.116 120.577 120.500 -0.064 0.000 2.575 165 R HA 0.574 4.913 4.340 -0.000 0.000 0.293 165 R C -0.912 175.368 176.300 -0.035 0.000 0.983 165 R CA -0.787 55.258 56.100 -0.093 0.000 0.887 165 R CB 1.540 31.796 30.300 -0.074 0.000 1.184 165 R HN 0.953 nan 8.270 nan 0.000 0.445 166 C N 3.939 123.226 119.300 -0.021 0.000 2.585 166 C HA 0.188 4.648 4.460 -0.000 0.000 0.406 166 C C 1.969 176.971 174.990 0.021 0.000 1.312 166 C CA 0.094 59.124 59.018 0.020 0.000 1.924 166 C CB 0.212 27.961 27.740 0.014 0.000 2.578 166 C HN 0.978 nan 8.230 nan 0.000 0.580 167 T N 2.137 116.729 114.554 0.063 0.000 3.113 167 T HA -0.032 4.317 4.350 -0.000 0.000 0.263 167 T C 1.423 176.161 174.700 0.062 0.000 1.143 167 T CA 1.401 63.544 62.100 0.071 0.000 1.090 167 T CB -0.028 68.932 68.868 0.153 0.000 0.922 167 T HN 0.658 nan 8.240 nan 0.000 0.521 168 S N 0.777 116.509 115.700 0.053 0.000 2.438 168 S HA 0.071 4.540 4.470 -0.000 0.000 0.220 168 S C 2.285 176.899 174.600 0.024 0.000 1.045 168 S CA 0.521 58.745 58.200 0.041 0.000 0.940 168 S CB -0.263 62.962 63.200 0.041 0.000 0.863 168 S HN 0.893 nan 8.310 nan 0.000 0.539 169 C N 1.043 120.353 119.300 0.016 0.000 2.634 169 C HA 0.611 5.071 4.460 -0.000 0.000 0.268 169 C C 1.869 176.855 174.990 -0.007 0.000 1.322 169 C CA 0.008 59.028 59.018 0.004 0.000 1.737 169 C CB -0.751 26.990 27.740 0.001 0.000 1.976 169 C HN 0.687 nan 8.230 nan 0.000 0.547 170 G N 1.039 109.832 108.800 -0.012 0.000 2.148 170 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.254 170 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.254 170 G C -0.021 174.847 174.900 -0.054 0.000 0.981 170 G CA 0.322 45.405 45.100 -0.028 0.000 0.670 170 G HN 0.811 nan 8.290 nan 0.000 0.528 171 V N 0.643 120.526 119.914 -0.051 0.000 2.572 171 V HA 0.394 4.514 4.120 -0.000 0.000 0.291 171 V C 0.970 176.995 176.094 -0.116 0.000 1.039 171 V CA -0.206 62.052 62.300 -0.070 0.000 1.055 171 V CB 1.641 33.436 31.823 -0.046 0.000 0.969 171 V HN 0.254 nan 8.190 nan 0.000 0.482 172 V N 4.573 124.384 119.914 -0.173 0.000 2.427 172 V HA 0.835 4.955 4.120 -0.000 0.000 0.286 172 V C 0.292 176.280 176.094 -0.177 0.000 1.034 172 V CA -0.250 61.880 62.300 -0.283 0.000 0.893 172 V CB 1.441 32.958 31.823 -0.509 0.000 0.982 172 V HN 1.041 nan 8.190 nan 0.000 0.452 173 A N 3.646 126.380 122.820 -0.144 0.000 2.486 173 A HA 0.703 5.023 4.320 -0.000 0.000 0.300 173 A C -0.499 177.040 177.584 -0.075 0.000 1.048 173 A CA -0.775 51.213 52.037 -0.080 0.000 0.696 173 A CB 1.050 20.022 19.000 -0.047 0.000 1.278 173 A HN 0.814 nan 8.150 nan 0.000 0.405 174 E N 0.783 120.952 120.200 -0.052 0.000 2.414 174 E HA 0.182 4.532 4.350 -0.000 0.000 0.263 174 E C -0.457 176.088 176.600 -0.092 0.000 1.000 174 E CA 0.256 56.599 56.400 -0.094 0.000 0.914 174 E CB 0.574 30.277 29.700 0.005 0.000 0.948 174 E HN 0.558 nan 8.360 nan 0.000 0.444 175 N N 2.362 120.943 118.700 -0.198 0.000 2.594 175 N HA 0.140 4.880 4.740 -0.000 0.000 0.280 175 N C -1.260 174.204 175.510 -0.077 0.000 1.156 175 N CA -0.141 52.869 53.050 -0.067 0.000 0.831 175 N CB 0.557 39.048 38.487 0.006 0.000 1.379 175 N HN 0.381 nan 8.380 nan 0.000 0.536 176 Y N 1.170 121.559 120.300 0.148 0.000 2.467 176 Y HA 0.309 4.859 4.550 -0.000 0.000 0.250 176 Y C 0.730 176.703 175.900 0.122 0.000 1.155 176 Y CA -0.253 57.924 58.100 0.129 0.000 1.249 176 Y CB 0.381 38.811 38.460 -0.050 0.000 1.146 176 Y HN 0.273 nan 8.280 nan 0.000 0.524 177 K N 1.412 121.945 120.400 0.221 0.000 2.489 177 K HA 0.079 4.399 4.320 -0.000 0.000 0.278 177 K C 0.119 176.828 176.600 0.181 0.000 1.000 177 K CA 0.301 56.684 56.287 0.160 0.000 1.012 177 K CB 0.613 33.173 32.500 0.100 0.000 0.903 177 K HN 0.017 nan 8.250 nan 0.000 0.485 178 S N 5.041 120.832 115.700 0.153 0.000 2.718 178 S HA 0.368 4.838 4.470 -0.000 0.000 0.294 178 S C -2.262 172.424 174.600 0.144 0.000 1.157 178 S CA -1.378 56.927 58.200 0.174 0.000 1.121 178 S CB 0.731 64.017 63.200 0.143 0.000 1.015 178 S HN 0.416 nan 8.310 nan 0.000 0.479 179 P HA 0.348 nan 4.420 nan 0.000 0.278 179 P C 1.204 178.577 177.300 0.121 0.000 1.258 179 P CA -0.803 62.439 63.100 0.237 0.000 0.811 179 P CB 0.839 32.617 31.700 0.131 0.000 1.063 180 I N 0.080 120.725 120.570 0.125 0.000 2.208 180 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 180 I C 0.732 176.793 176.117 -0.092 0.000 1.097 180 I CA 1.473 62.777 61.300 0.006 0.000 1.363 180 I CB 0.053 38.023 38.000 -0.050 0.000 1.051 180 I HN 0.509 nan 8.210 nan 0.000 0.413 181 C N -3.144 116.071 119.300 -0.142 0.000 3.080 181 C HA 0.544 5.003 4.460 -0.000 0.000 0.307 181 C C -1.541 173.387 174.990 -0.103 0.000 1.311 181 C CA -1.592 57.348 59.018 -0.130 0.000 1.533 181 C CB 0.715 28.345 27.740 -0.183 0.000 1.970 181 C HN 0.035 nan 8.230 nan 0.000 0.467 182 P HA -0.009 nan 4.420 nan 0.000 0.216 182 P C 1.770 179.038 177.300 -0.054 0.000 1.153 182 P CA 2.801 65.875 63.100 -0.045 0.000 0.848 182 P CB -0.111 31.572 31.700 -0.027 0.000 0.787 183 A N -0.754 122.029 122.820 -0.062 0.000 2.093 183 A HA -0.174 4.146 4.320 -0.000 0.000 0.222 183 A C 2.006 179.548 177.584 -0.070 0.000 1.162 183 A CA 1.464 53.470 52.037 -0.052 0.000 0.655 183 A CB -1.626 17.344 19.000 -0.049 0.000 0.805 183 A HN 0.195 nan 8.150 nan 0.000 0.461 184 L N -0.657 120.477 121.223 -0.148 0.000 2.607 184 L HA 0.108 4.448 4.340 -0.000 0.000 0.228 184 L C 1.123 177.815 176.870 -0.296 0.000 1.123 184 L CA -0.193 54.488 54.840 -0.265 0.000 0.890 184 L CB 0.137 41.916 42.059 -0.467 0.000 1.103 184 L HN 0.289 nan 8.230 nan 0.000 0.468 185 S N 0.271 115.899 115.700 -0.121 0.000 2.544 185 S HA 0.207 4.677 4.470 -0.000 0.000 0.290 185 S C 1.375 176.017 174.600 0.070 0.000 1.276 185 S CA 0.724 58.926 58.200 0.002 0.000 1.075 185 S CB 0.211 63.423 63.200 0.020 0.000 0.849 185 S HN 0.648 nan 8.310 nan 0.000 0.494 186 G N 4.081 112.978 108.800 0.162 0.000 2.168 186 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.263 186 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.263 186 G C 0.207 175.227 174.900 0.200 0.000 0.977 186 G CA 0.606 45.809 45.100 0.172 0.000 0.659 186 G HN 0.644 nan 8.290 nan 0.000 0.533 187 K N -0.678 119.865 120.400 0.238 0.000 2.502 187 K HA 0.694 5.014 4.320 -0.000 0.000 0.252 187 K C 1.478 178.360 176.600 0.469 0.000 1.043 187 K CA -0.098 56.351 56.287 0.270 0.000 0.999 187 K CB 0.166 32.775 32.500 0.181 0.000 1.343 187 K HN 1.167 nan 8.250 nan 0.000 0.513 188 G N -0.428 108.675 108.800 0.506 0.000 2.162 188 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 188 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 188 G C 0.337 175.585 174.900 0.580 0.000 0.976 188 G CA 0.442 45.981 45.100 0.732 0.000 0.655 188 G HN 0.804 nan 8.290 nan 0.000 0.533 189 A N 0.653 123.642 122.820 0.281 0.000 2.540 189 A HA 0.539 4.859 4.320 -0.000 0.000 0.239 189 A C -0.110 177.322 177.584 -0.253 0.000 1.061 189 A CA 0.167 52.252 52.037 0.080 0.000 0.758 189 A CB 0.524 19.556 19.000 0.053 0.000 0.991 189 A HN 0.220 nan 8.150 nan 0.000 0.502 190 P HA 0.115 nan 4.420 nan 0.000 0.261 190 P C -0.130 176.870 177.300 -0.500 0.000 1.268 190 P CA 0.189 62.844 63.100 -0.741 0.000 0.833 190 P CB 0.226 31.566 31.700 -0.601 0.000 1.231 191 E N 2.738 122.754 120.200 -0.307 0.000 2.376 191 E HA 0.149 4.498 4.350 -0.000 0.000 0.266 191 E C -2.010 174.437 176.600 -0.256 0.000 1.009 191 E CA -1.974 54.300 56.400 -0.210 0.000 0.902 191 E CB -0.445 29.180 29.700 -0.126 0.000 0.972 191 E HN 0.248 nan 8.360 nan 0.000 0.439 192 P HA -0.088 nan 4.420 nan 0.000 0.264 192 P C 0.739 177.916 177.300 -0.205 0.000 1.179 192 P CA 0.990 63.942 63.100 -0.246 0.000 0.763 192 P CB 0.677 32.259 31.700 -0.196 0.000 0.806 193 G N 1.762 110.429 108.800 -0.223 0.000 2.253 193 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.251 193 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.251 193 G C 0.326 175.155 174.900 -0.118 0.000 0.998 193 G CA 0.290 45.297 45.100 -0.155 0.000 0.621 193 G HN 0.664 nan 8.290 nan 0.000 0.524 194 T N 3.157 117.628 114.554 -0.139 0.000 2.933 194 T HA 0.371 4.720 4.350 -0.000 0.000 0.306 194 T C 0.468 175.137 174.700 -0.051 0.000 1.045 194 T CA 0.422 62.462 62.100 -0.100 0.000 1.143 194 T CB 0.967 69.744 68.868 -0.151 0.000 1.003 194 T HN 0.364 nan 8.240 nan 0.000 0.540 195 Q N 1.997 121.794 119.800 -0.005 0.000 2.260 195 Q HA 0.225 4.565 4.340 -0.000 0.000 0.242 195 Q C -0.207 175.838 176.000 0.075 0.000 0.932 195 Q CA -0.643 55.184 55.803 0.039 0.000 0.891 195 Q CB 0.666 29.423 28.738 0.031 0.000 1.222 195 Q HN 0.541 nan 8.270 nan 0.000 0.453 196 D N 1.025 121.491 120.400 0.110 0.000 2.434 196 D HA 0.070 4.710 4.640 -0.000 0.000 0.252 196 D C 0.902 177.262 176.300 0.100 0.000 1.185 196 D CA 0.187 54.261 54.000 0.123 0.000 0.886 196 D CB 1.085 41.950 40.800 0.107 0.000 1.148 196 D HN 0.602 nan 8.370 nan 0.000 0.483 197 A N 2.507 125.399 122.820 0.120 0.000 1.971 197 A HA -0.243 4.077 4.320 -0.000 0.000 0.222 197 A C 1.338 178.966 177.584 0.074 0.000 1.182 197 A CA 1.601 53.698 52.037 0.099 0.000 0.649 197 A CB -0.318 18.754 19.000 0.121 0.000 0.818 197 A HN 0.599 nan 8.150 nan 0.000 0.458 198 S N -1.363 114.382 115.700 0.075 0.000 3.549 198 S HA -0.176 4.294 4.470 -0.000 0.000 0.366 198 S C 0.108 174.732 174.600 0.040 0.000 1.012 198 S CA 0.710 58.940 58.200 0.050 0.000 1.141 198 S CB -1.816 61.408 63.200 0.040 0.000 0.910 198 S HN 0.537 nan 8.310 nan 0.000 0.471 199 I N 2.764 123.363 120.570 0.047 0.000 2.598 199 I HA 0.119 4.289 4.170 -0.000 0.000 0.284 199 I C -1.224 174.906 176.117 0.022 0.000 1.140 199 I CA -1.530 59.788 61.300 0.030 0.000 1.420 199 I CB 0.156 38.174 38.000 0.031 0.000 1.387 199 I HN 0.073 nan 8.210 nan 0.000 0.553 200 P HA -0.022 nan 4.420 nan 0.000 0.269 200 P C 1.078 178.382 177.300 0.006 0.000 1.215 200 P CA -0.287 62.817 63.100 0.007 0.000 0.780 200 P CB 0.760 32.463 31.700 0.004 0.000 0.898 201 V N 0.355 120.273 119.914 0.006 0.000 2.380 201 V HA -0.273 3.846 4.120 -0.000 0.000 0.251 201 V C 1.937 178.038 176.094 0.012 0.000 1.063 201 V CA 1.760 64.068 62.300 0.012 0.000 1.055 201 V CB -1.596 30.233 31.823 0.010 0.000 0.657 201 V HN 0.491 nan 8.190 nan 0.000 0.455 202 E N 0.345 120.549 120.200 0.005 0.000 2.267 202 E HA -0.186 4.163 4.350 -0.000 0.000 0.197 202 E C 1.780 178.371 176.600 -0.014 0.000 0.998 202 E CA 1.359 57.759 56.400 0.000 0.000 0.830 202 E CB -0.035 29.666 29.700 0.001 0.000 0.751 202 E HN 0.670 nan 8.360 nan 0.000 0.491 203 K N -0.315 120.073 120.400 -0.021 0.000 2.374 203 K HA 0.212 4.532 4.320 -0.000 0.000 0.202 203 K C 0.221 176.778 176.600 -0.072 0.000 1.040 203 K CA -0.202 56.062 56.287 -0.038 0.000 1.085 203 K CB 0.686 33.170 32.500 -0.026 0.000 0.873 203 K HN -0.051 nan 8.250 nan 0.000 0.539 204 L N 1.837 123.016 121.223 -0.073 0.000 2.475 204 L HA 0.215 4.555 4.340 -0.000 0.000 0.253 204 L C -2.083 174.650 176.870 -0.228 0.000 1.198 204 L CA -2.214 52.530 54.840 -0.160 0.000 0.814 204 L CB 0.077 42.102 42.059 -0.057 0.000 1.134 204 L HN -0.166 nan 8.230 nan 0.000 0.478 205 P HA 0.052 nan 4.420 nan 0.000 0.263 205 P C -1.111 176.115 177.300 -0.124 0.000 1.195 205 P CA 0.155 63.045 63.100 -0.351 0.000 0.762 205 P CB 0.400 31.713 31.700 -0.644 0.000 0.799 206 R N 2.250 122.708 120.500 -0.071 0.000 2.664 206 R HA 0.339 4.679 4.340 -0.000 0.000 0.286 206 R C -0.370 175.929 176.300 -0.003 0.000 0.967 206 R CA -1.060 55.033 56.100 -0.011 0.000 0.933 206 R CB 0.758 31.051 30.300 -0.012 0.000 1.146 206 R HN 0.450 nan 8.270 nan 0.000 0.468 207 C N 1.959 121.270 119.300 0.018 0.000 2.633 207 C HA 0.071 4.530 4.460 -0.000 0.000 0.415 207 C C 1.214 176.205 174.990 0.003 0.000 1.393 207 C CA 0.151 59.176 59.018 0.012 0.000 1.700 207 C CB -0.681 27.070 27.740 0.019 0.000 2.541 207 C HN 0.742 nan 8.230 nan 0.000 0.603 208 E N 1.784 121.983 120.200 -0.002 0.000 2.474 208 E HA 0.035 4.385 4.350 -0.000 0.000 0.195 208 E C 0.394 176.993 176.600 -0.002 0.000 1.039 208 E CA -0.045 56.353 56.400 -0.003 0.000 0.881 208 E CB 0.214 29.911 29.700 -0.005 0.000 0.970 208 E HN 0.711 nan 8.360 nan 0.000 0.486 209 E N 1.118 121.317 120.200 -0.002 0.000 2.442 209 E HA 0.062 4.411 4.350 -0.000 0.000 0.262 209 E C -0.083 176.517 176.600 -0.000 0.000 1.004 209 E CA -0.006 56.393 56.400 -0.002 0.000 0.928 209 E CB 0.635 30.332 29.700 -0.004 0.000 0.937 209 E HN 0.134 nan 8.360 nan 0.000 0.446 210 A N 1.710 124.530 122.820 -0.001 0.000 2.520 210 A HA 0.380 4.700 4.320 -0.000 0.000 0.245 210 A C 1.249 178.834 177.584 0.002 0.000 1.072 210 A CA 0.598 52.635 52.037 0.001 0.000 0.761 210 A CB -0.275 18.725 19.000 0.000 0.000 1.004 210 A HN 0.796 nan 8.150 nan 0.000 0.499 211 G N 0.630 109.431 108.800 0.003 0.000 2.198 211 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 211 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 211 G C 0.783 175.686 174.900 0.006 0.000 1.025 211 G CA 0.812 45.915 45.100 0.005 0.000 0.769 211 G HN 1.434 nan 8.290 nan 0.000 0.507 212 C N -1.872 117.432 119.300 0.007 0.000 3.434 212 C HA 0.661 5.121 4.460 -0.000 0.000 0.227 212 C C 2.751 177.750 174.990 0.014 0.000 2.110 212 C CA 2.254 61.279 59.018 0.011 0.000 1.357 212 C CB -0.329 27.417 27.740 0.010 0.000 1.454 212 C HN 2.292 nan 8.230 nan 0.000 0.755 213 G N 0.222 109.031 108.800 0.014 0.000 2.179 213 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.260 213 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.260 213 G C 0.538 175.454 174.900 0.028 0.000 0.977 213 G CA 0.650 45.760 45.100 0.016 0.000 0.641 213 G HN 1.196 nan 8.290 nan 0.000 0.533 214 G N -0.670 108.151 108.800 0.035 0.000 2.699 214 G HA2 0.525 4.485 3.960 -0.000 0.000 0.246 214 G HA3 0.525 4.485 3.960 -0.000 0.000 0.246 214 G C 0.190 175.137 174.900 0.078 0.000 1.219 214 G CA 0.123 45.255 45.100 0.055 0.000 0.866 214 G HN 1.156 nan 8.290 nan 0.000 0.572 215 L N 0.216 121.511 121.223 0.119 0.000 2.331 215 L HA 0.471 4.810 4.340 -0.000 0.000 0.278 215 L C 0.084 177.101 176.870 0.245 0.000 1.106 215 L CA -0.291 54.662 54.840 0.188 0.000 0.824 215 L CB 0.660 42.861 42.059 0.236 0.000 1.142 215 L HN 0.347 nan 8.230 nan 0.000 0.443 216 L N 5.568 126.960 121.223 0.282 0.000 2.399 216 L HA 0.573 4.913 4.340 -0.000 0.000 0.266 216 L C 0.210 177.396 176.870 0.527 0.000 1.114 216 L CA -0.676 54.347 54.840 0.305 0.000 0.804 216 L CB 0.945 43.149 42.059 0.241 0.000 1.146 216 L HN 0.736 nan 8.230 nan 0.000 0.451 217 R N 1.669 122.281 120.500 0.186 0.000 2.892 217 R HA 0.641 4.981 4.340 -0.000 0.000 0.265 217 R C -2.854 173.263 176.300 -0.305 0.000 1.025 217 R CA -2.160 53.787 56.100 -0.254 0.000 0.982 217 R CB 0.935 30.765 30.300 -0.785 0.000 1.185 217 R HN 0.222 nan 8.270 nan 0.000 0.484 218 P HA -0.056 nan 4.420 nan 0.000 0.268 218 P C -0.838 176.102 177.300 -0.600 0.000 1.204 218 P CA 0.110 62.826 63.100 -0.641 0.000 0.768 218 P CB 0.399 31.431 31.700 -1.113 0.000 0.842 219 H N 3.166 121.973 119.070 -0.438 0.000 2.799 219 H HA 0.353 4.909 4.556 -0.000 0.000 0.225 219 H C -0.187 174.918 175.328 -0.371 0.000 1.904 219 H CA -0.388 55.430 56.048 -0.384 0.000 1.344 219 H CB -1.107 28.519 29.762 -0.227 0.000 1.744 219 H HN 0.109 nan 8.280 nan 0.000 0.542 220 V N 0.321 119.846 119.914 -0.649 0.000 3.001 220 V HA 0.503 4.623 4.120 -0.000 0.000 0.314 220 V C -0.249 175.474 176.094 -0.618 0.000 1.099 220 V CA -1.223 60.760 62.300 -0.529 0.000 0.989 220 V CB 1.878 33.484 31.823 -0.361 0.000 1.040 220 V HN 0.086 nan 8.190 nan 0.000 0.434 221 V N 3.176 122.860 119.914 -0.383 0.000 2.439 221 V HA 0.199 4.319 4.120 -0.000 0.000 0.271 221 V C -0.094 175.873 176.094 -0.212 0.000 1.040 221 V CA -0.091 62.020 62.300 -0.314 0.000 1.002 221 V CB 0.136 31.828 31.823 -0.218 0.000 1.000 221 V HN 0.818 nan 8.190 nan 0.000 0.477 222 W N 3.417 124.592 121.300 -0.210 0.000 2.253 222 W HA 0.506 5.166 4.660 -0.000 0.000 0.348 222 W C 0.316 176.730 176.519 -0.174 0.000 1.229 222 W CA -1.982 55.275 57.345 -0.147 0.000 1.335 222 W CB 0.358 29.775 29.460 -0.072 0.000 1.165 222 W HN 0.400 nan 8.180 nan 0.000 0.631 223 F N 1.193 121.230 119.950 0.144 0.000 2.642 223 F HA 0.226 4.753 4.527 -0.000 0.000 0.371 223 F C 1.618 177.449 175.800 0.052 0.000 1.120 223 F CA 2.236 60.260 58.000 0.040 0.000 1.331 223 F CB -0.196 38.802 39.000 -0.004 0.000 1.044 223 F HN 0.639 nan 8.300 nan 0.000 0.594 224 G N 1.232 110.159 108.800 0.213 0.000 2.162 224 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 224 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 224 G C -0.138 174.820 174.900 0.098 0.000 0.976 224 G CA 0.095 45.273 45.100 0.130 0.000 0.655 224 G HN 0.624 nan 8.290 nan 0.000 0.533 225 E N -0.422 119.824 120.200 0.076 0.000 2.392 225 E HA 0.562 4.912 4.350 -0.000 0.000 0.269 225 E C -0.584 176.008 176.600 -0.014 0.000 0.924 225 E CA -1.092 55.326 56.400 0.029 0.000 0.784 225 E CB 1.329 31.040 29.700 0.018 0.000 1.292 225 E HN 0.184 nan 8.360 nan 0.000 0.447 226 N N 0.336 119.024 118.700 -0.020 0.000 2.545 226 N HA 0.369 5.109 4.740 -0.000 0.000 0.289 226 N C -0.815 174.685 175.510 -0.017 0.000 1.279 226 N CA -0.752 52.289 53.050 -0.014 0.000 0.824 226 N CB 0.964 39.457 38.487 0.011 0.000 1.395 226 N HN 0.163 nan 8.380 nan 0.000 0.526 227 L N 1.257 122.493 121.223 0.021 0.000 2.506 227 L HA -0.036 4.304 4.340 -0.000 0.000 0.281 227 L C 0.899 177.776 176.870 0.012 0.000 1.228 227 L CA 0.411 55.273 54.840 0.036 0.000 0.850 227 L CB -0.206 41.909 42.059 0.094 0.000 1.110 227 L HN 0.482 nan 8.230 nan 0.000 0.496 228 D N 5.136 125.532 120.400 -0.006 0.000 2.487 228 D HA -0.021 4.619 4.640 -0.000 0.000 0.243 228 D C -1.608 174.700 176.300 0.013 0.000 1.154 228 D CA -1.349 52.648 54.000 -0.005 0.000 0.876 228 D CB 1.099 41.893 40.800 -0.010 0.000 1.161 228 D HN 0.288 nan 8.370 nan 0.000 0.478 229 P HA -0.100 nan 4.420 nan 0.000 0.220 229 P C 0.997 178.304 177.300 0.012 0.000 1.148 229 P CA 1.054 64.165 63.100 0.018 0.000 0.803 229 P CB 0.057 31.766 31.700 0.016 0.000 0.782 230 A N -0.055 122.771 122.820 0.009 0.000 1.933 230 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 230 A C 2.339 179.923 177.584 0.000 0.000 1.175 230 A CA 1.143 53.183 52.037 0.004 0.000 0.628 230 A CB -1.449 17.554 19.000 0.005 0.000 0.814 230 A HN 0.123 nan 8.150 nan 0.000 0.444 231 I N -0.630 119.943 120.570 0.004 0.000 2.202 231 I HA -0.221 3.948 4.170 -0.000 0.000 0.242 231 I C 2.354 178.463 176.117 -0.013 0.000 1.091 231 I CA 1.011 62.311 61.300 -0.001 0.000 1.368 231 I CB -0.260 37.744 38.000 0.008 0.000 1.058 231 I HN 0.294 nan 8.210 nan 0.000 0.410 232 L N 0.461 121.687 121.223 0.004 0.000 2.079 232 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 232 L C 2.539 179.383 176.870 -0.043 0.000 1.081 232 L CA 1.445 56.281 54.840 -0.006 0.000 0.752 232 L CB -0.565 41.523 42.059 0.049 0.000 0.896 232 L HN 0.289 nan 8.230 nan 0.000 0.433 233 E N 0.020 120.207 120.200 -0.022 0.000 2.058 233 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 233 E C 1.994 178.570 176.600 -0.039 0.000 0.997 233 E CA 1.519 57.904 56.400 -0.025 0.000 0.801 233 E CB -0.192 29.503 29.700 -0.009 0.000 0.746 233 E HN 0.607 nan 8.360 nan 0.000 0.450 234 E N 0.717 120.893 120.200 -0.040 0.000 2.077 234 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 234 E C 2.306 178.861 176.600 -0.077 0.000 0.989 234 E CA 1.078 57.452 56.400 -0.043 0.000 0.800 234 E CB -0.068 29.612 29.700 -0.034 0.000 0.746 234 E HN 0.051 nan 8.360 nan 0.000 0.452 235 V N 2.243 122.077 119.914 -0.133 0.000 2.255 235 V HA -0.270 3.849 4.120 -0.000 0.000 0.247 235 V C 1.781 177.722 176.094 -0.255 0.000 1.051 235 V CA 2.129 64.271 62.300 -0.262 0.000 1.018 235 V CB -0.472 31.062 31.823 -0.481 0.000 0.641 235 V HN 0.209 nan 8.190 nan 0.000 0.445 236 D N -0.468 119.815 120.400 -0.195 0.000 2.144 236 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 236 D C 2.383 178.640 176.300 -0.071 0.000 0.984 236 D CA 1.095 55.012 54.000 -0.139 0.000 0.834 236 D CB -0.283 40.469 40.800 -0.080 0.000 0.955 236 D HN 0.370 nan 8.370 nan 0.000 0.465 237 R N 0.590 121.074 120.500 -0.026 0.000 2.080 237 R HA -0.119 4.221 4.340 -0.000 0.000 0.236 237 R C 2.125 178.485 176.300 0.099 0.000 1.137 237 R CA 1.012 57.152 56.100 0.067 0.000 0.943 237 R CB -0.144 30.184 30.300 0.046 0.000 0.846 237 R HN 0.211 nan 8.270 nan 0.000 0.431 238 E N 0.923 121.134 120.200 0.017 0.000 2.070 238 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 238 E C 2.175 178.709 176.600 -0.110 0.000 1.004 238 E CA 1.179 57.586 56.400 0.010 0.000 0.805 238 E CB -0.343 29.386 29.700 0.049 0.000 0.744 238 E HN 0.378 nan 8.360 nan 0.000 0.451 239 L N 0.353 121.505 121.223 -0.118 0.000 2.083 239 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 239 L C 2.524 179.320 176.870 -0.124 0.000 1.083 239 L CA 1.074 55.835 54.840 -0.130 0.000 0.752 239 L CB -0.511 41.455 42.059 -0.156 0.000 0.899 239 L HN 0.066 nan 8.230 nan 0.000 0.433 240 A N -0.829 121.927 122.820 -0.107 0.000 2.014 240 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 240 A C 1.776 179.200 177.584 -0.266 0.000 1.163 240 A CA 1.352 53.294 52.037 -0.159 0.000 0.652 240 A CB -0.612 18.294 19.000 -0.157 0.000 0.808 240 A HN 0.454 nan 8.150 nan 0.000 0.449 241 H N -1.452 117.474 119.070 -0.240 0.000 2.592 241 H HA 0.134 4.689 4.556 -0.001 0.000 0.265 241 H C 1.116 176.176 175.328 -0.447 0.000 0.955 241 H CA 0.258 56.129 56.048 -0.296 0.000 1.175 241 H CB -0.068 29.532 29.762 -0.269 0.000 1.433 241 H HN 0.640 nan 8.280 nan 0.000 0.537 242 C N 1.459 120.524 119.300 -0.391 0.000 2.605 242 C HA 0.175 4.635 4.460 -0.000 0.000 0.404 242 C C 1.308 176.244 174.990 -0.091 0.000 1.284 242 C CA -0.465 58.366 59.018 -0.312 0.000 2.199 242 C CB 0.946 28.571 27.740 -0.192 0.000 2.647 242 C HN 0.606 nan 8.230 nan 0.000 0.604 243 D N 0.988 121.392 120.400 0.007 0.000 2.407 243 D HA 0.303 4.942 4.640 -0.000 0.000 0.208 243 D C -0.119 176.195 176.300 0.023 0.000 1.083 243 D CA 0.069 54.084 54.000 0.025 0.000 0.844 243 D CB -0.034 40.803 40.800 0.062 0.000 0.967 243 D HN 0.533 nan 8.370 nan 0.000 0.506 244 L N 0.002 121.256 121.223 0.051 0.000 2.513 244 L HA 0.485 4.824 4.340 -0.000 0.000 0.261 244 L C -2.187 174.739 176.870 0.093 0.000 0.945 244 L CA -0.981 53.895 54.840 0.060 0.000 0.848 244 L CB 2.123 44.252 42.059 0.116 0.000 1.334 244 L HN 0.124 nan 8.230 nan 0.000 0.407 245 C N 5.869 125.217 119.300 0.080 0.000 2.441 245 C HA 0.757 5.217 4.460 -0.000 0.000 0.318 245 C C -0.975 174.076 174.990 0.101 0.000 1.222 245 C CA -0.762 58.294 59.018 0.065 0.000 1.474 245 C CB 0.510 28.244 27.740 -0.010 0.000 2.125 245 C HN 0.783 nan 8.230 nan 0.000 0.479 246 L N 6.084 127.385 121.223 0.130 0.000 2.307 246 L HA 0.654 4.994 4.340 -0.000 0.000 0.284 246 L C -0.184 176.735 176.870 0.082 0.000 1.023 246 L CA -0.589 54.359 54.840 0.180 0.000 0.810 246 L CB 1.530 43.739 42.059 0.249 0.000 1.231 246 L HN 0.475 nan 8.230 nan 0.000 0.423 247 V N 5.509 125.450 119.914 0.044 0.000 2.326 247 V HA 0.450 4.570 4.120 -0.000 0.000 0.281 247 V C -0.370 175.811 176.094 0.145 0.000 1.015 247 V CA -0.455 61.865 62.300 0.034 0.000 0.823 247 V CB 1.760 33.523 31.823 -0.101 0.000 1.009 247 V HN 0.501 nan 8.190 nan 0.000 0.436 248 V N 4.522 124.519 119.914 0.139 0.000 2.417 248 V HA 0.910 5.030 4.120 -0.000 0.000 0.291 248 V C 0.813 176.978 176.094 0.118 0.000 1.024 248 V CA 0.178 62.566 62.300 0.147 0.000 0.861 248 V CB 0.855 32.708 31.823 0.050 0.000 0.985 248 V HN 1.981 nan 8.190 nan 0.000 0.436 249 G N 3.060 111.934 108.800 0.124 0.000 2.356 249 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.296 249 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.296 249 G C 0.206 175.182 174.900 0.127 0.000 1.022 249 G CA 0.816 45.982 45.100 0.110 0.000 0.961 249 G HN 1.620 nan 8.290 nan 0.000 0.510 250 T N -1.391 113.244 114.554 0.134 0.000 2.893 250 T HA 0.621 4.971 4.350 -0.000 0.000 0.293 250 T C 1.510 176.288 174.700 0.131 0.000 1.027 250 T CA 0.571 62.751 62.100 0.132 0.000 0.988 250 T CB 1.236 70.170 68.868 0.109 0.000 1.043 250 T HN 0.857 nan 8.240 nan 0.000 0.461 251 S N 2.092 117.865 115.700 0.121 0.000 2.561 251 S HA 0.071 4.541 4.470 -0.000 0.000 0.225 251 S C 0.992 175.642 174.600 0.084 0.000 0.977 251 S CA 0.464 58.728 58.200 0.106 0.000 0.926 251 S CB -0.352 62.912 63.200 0.106 0.000 0.769 251 S HN 0.967 nan 8.310 nan 0.000 0.533 252 S N -0.119 115.624 115.700 0.072 0.000 3.614 252 S HA -0.131 4.339 4.470 -0.000 0.000 0.360 252 S C 0.788 175.390 174.600 0.003 0.000 1.023 252 S CA 0.712 58.935 58.200 0.038 0.000 1.114 252 S CB -2.199 61.057 63.200 0.094 0.000 0.907 252 S HN 1.191 nan 8.310 nan 0.000 0.470 253 V N -4.474 115.452 119.914 0.020 0.000 3.371 253 V HA 0.387 4.507 4.120 -0.000 0.000 0.246 253 V C 0.696 176.852 176.094 0.103 0.000 1.303 253 V CA 0.198 62.533 62.300 0.058 0.000 1.156 253 V CB 0.463 32.331 31.823 0.075 0.000 0.929 253 V HN 0.237 nan 8.190 nan 0.000 0.459 254 V N 2.351 122.297 119.914 0.053 0.000 2.427 254 V HA 0.319 4.439 4.120 -0.000 0.000 0.268 254 V C -0.056 176.056 176.094 0.030 0.000 1.046 254 V CA -0.337 62.006 62.300 0.072 0.000 0.970 254 V CB -0.454 31.368 31.823 -0.002 0.000 1.001 254 V HN 0.445 nan 8.190 nan 0.000 0.476 255 Y N 6.963 127.217 120.300 -0.077 0.000 2.379 255 Y HA 0.208 4.757 4.550 -0.000 0.000 0.337 255 Y C -0.368 175.475 175.900 -0.094 0.000 1.238 255 Y CA -1.259 56.783 58.100 -0.098 0.000 1.405 255 Y CB 0.766 39.194 38.460 -0.053 0.000 1.310 255 Y HN 0.496 nan 8.280 nan 0.000 0.569 256 P HA -0.001 nan 4.420 nan 0.000 0.235 256 P C 0.911 177.776 177.300 -0.725 0.000 1.177 256 P CA 1.054 64.069 63.100 -0.142 0.000 0.785 256 P CB 0.121 31.853 31.700 0.054 0.000 0.885 257 A N 0.961 123.233 122.820 -0.914 0.000 1.978 257 A HA 0.074 4.394 4.320 -0.000 0.000 0.220 257 A C 1.612 178.678 177.584 -0.864 0.000 1.170 257 A CA 1.178 52.320 52.037 -1.491 0.000 0.636 257 A CB -1.323 17.262 19.000 -0.693 0.000 0.810 257 A HN 0.390 nan 8.150 nan 0.000 0.448 261 A N 1.040 123.995 122.820 0.224 0.000 1.897 261 A HA 0.064 4.384 4.320 -0.000 0.000 0.215 261 A C -0.623 177.121 177.584 0.267 0.000 1.181 261 A CA 1.858 53.973 52.037 0.130 0.000 0.620 261 A CB -1.828 17.119 19.000 -0.089 0.000 0.821 261 A HN 0.263 nan 8.150 nan 0.000 0.443 262 P HA -0.189 nan 4.420 nan 0.000 0.216 262 P C 1.494 178.880 177.300 0.142 0.000 1.150 262 P CA 1.470 64.722 63.100 0.253 0.000 0.843 262 P CB -0.085 31.683 31.700 0.112 0.000 0.787 263 Q N -0.581 119.290 119.800 0.118 0.000 2.020 263 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 263 Q C 2.196 178.229 176.000 0.056 0.000 0.982 263 Q CA 1.980 57.830 55.803 0.079 0.000 0.838 263 Q CB -0.984 27.805 28.738 0.085 0.000 0.899 263 Q HN 0.213 nan 8.270 nan 0.000 0.423 264 V N -1.117 118.830 119.914 0.056 0.000 2.343 264 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 264 V C 2.076 178.187 176.094 0.029 0.000 1.051 264 V CA 1.965 64.277 62.300 0.020 0.000 1.036 264 V CB -1.019 30.801 31.823 -0.004 0.000 0.654 264 V HN 0.317 nan 8.190 nan 0.000 0.451 265 A N 0.579 123.446 122.820 0.078 0.000 1.933 265 A HA 0.096 4.416 4.320 -0.000 0.000 0.218 265 A C 2.502 180.116 177.584 0.050 0.000 1.175 265 A CA 2.248 54.339 52.037 0.091 0.000 0.628 265 A CB -1.108 18.030 19.000 0.230 0.000 0.814 265 A HN 1.108 nan 8.150 nan 0.000 0.444 266 A N 0.466 123.316 122.820 0.050 0.000 2.015 266 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 266 A C 2.040 179.630 177.584 0.010 0.000 1.163 266 A CA 1.385 53.438 52.037 0.025 0.000 0.646 266 A CB -0.388 18.628 19.000 0.027 0.000 0.806 266 A HN 0.704 nan 8.150 nan 0.000 0.448 267 R N -1.630 118.873 120.500 0.005 0.000 2.388 267 R HA 0.395 4.735 4.340 -0.000 0.000 0.247 267 R C 0.956 177.249 176.300 -0.013 0.000 0.931 267 R CA 0.716 56.812 56.100 -0.007 0.000 1.082 267 R CB -0.412 29.878 30.300 -0.016 0.000 1.135 267 R HN 0.637 nan 8.270 nan 0.000 0.525 268 G N 0.419 109.213 108.800 -0.011 0.000 2.176 268 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.232 268 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.232 268 G C -0.011 174.868 174.900 -0.035 0.000 0.986 268 G CA -0.049 45.040 45.100 -0.017 0.000 0.643 268 G HN 0.159 nan 8.290 nan 0.000 0.522 269 V N 3.292 123.181 119.914 -0.042 0.000 2.583 269 V HA 0.467 4.587 4.120 -0.000 0.000 0.287 269 V C -1.158 174.873 176.094 -0.105 0.000 1.051 269 V CA -1.065 61.193 62.300 -0.071 0.000 1.010 269 V CB 1.411 33.203 31.823 -0.053 0.000 0.988 269 V HN 0.264 nan 8.190 nan 0.000 0.478 270 P HA 0.258 nan 4.420 nan 0.000 0.280 270 P C -1.018 176.239 177.300 -0.072 0.000 1.244 270 P CA -0.081 62.880 63.100 -0.231 0.000 0.784 270 P CB 1.289 32.630 31.700 -0.597 0.000 0.913 271 V N 2.873 122.768 119.914 -0.031 0.000 2.448 271 V HA 0.598 4.717 4.120 -0.000 0.000 0.295 271 V C 0.305 176.415 176.094 0.026 0.000 1.025 271 V CA -0.828 61.421 62.300 -0.084 0.000 0.859 271 V CB 1.564 33.180 31.823 -0.345 0.000 0.988 271 V HN 0.716 nan 8.190 nan 0.000 0.431 272 A N 3.589 126.471 122.820 0.104 0.000 2.267 272 A HA 0.616 4.936 4.320 -0.000 0.000 0.315 272 A C -0.160 177.346 177.584 -0.130 0.000 1.297 272 A CA -0.484 51.603 52.037 0.083 0.000 0.865 272 A CB 0.489 19.579 19.000 0.149 0.000 1.165 272 A HN 0.864 nan 8.150 nan 0.000 0.513 273 E N 2.763 122.865 120.200 -0.162 0.000 2.167 273 E HA 0.419 4.769 4.350 -0.000 0.000 0.284 273 E C -1.562 174.880 176.600 -0.263 0.000 1.016 273 E CA -0.266 56.103 56.400 -0.053 0.000 0.817 273 E CB 0.415 30.297 29.700 0.303 0.000 1.080 273 E HN 0.503 nan 8.360 nan 0.000 0.397 274 F N 4.678 124.623 119.950 -0.008 0.000 2.313 274 F HA 0.361 4.887 4.527 -0.001 0.000 0.369 274 F C 0.525 176.311 175.800 -0.024 0.000 1.109 274 F CA -0.611 57.364 58.000 -0.041 0.000 1.132 274 F CB 0.799 39.762 39.000 -0.061 0.000 1.291 274 F HN 0.323 nan 8.300 nan 0.000 0.496 275 N N 1.161 119.898 118.700 0.062 0.000 2.308 275 N HA 0.070 4.810 4.740 -0.000 0.000 0.283 275 N C 0.451 175.999 175.510 0.064 0.000 1.105 275 N CA -0.177 52.933 53.050 0.101 0.000 0.840 275 N CB 2.294 40.887 38.487 0.176 0.000 1.633 275 N HN 0.391 nan 8.380 nan 0.000 0.476 276 T N 0.719 115.323 114.554 0.082 0.000 2.977 276 T HA -0.100 4.250 4.350 -0.000 0.000 0.271 276 T C 0.347 175.105 174.700 0.097 0.000 1.105 276 T CA 1.504 63.647 62.100 0.071 0.000 1.116 276 T CB -0.014 68.891 68.868 0.062 0.000 0.878 276 T HN 0.695 nan 8.240 nan 0.000 0.509 277 E N -1.312 118.971 120.200 0.138 0.000 2.435 277 E HA 0.354 4.704 4.350 -0.000 0.000 0.272 277 E C -1.297 175.448 176.600 0.242 0.000 1.031 277 E CA -0.885 55.614 56.400 0.164 0.000 0.872 277 E CB 0.874 30.635 29.700 0.102 0.000 1.588 277 E HN -0.189 nan 8.360 nan 0.000 0.460 278 T N 0.989 115.610 114.554 0.113 0.000 2.909 278 T HA 0.457 4.806 4.350 -0.000 0.000 0.289 278 T C -0.273 174.426 174.700 -0.003 0.000 1.005 278 T CA 0.209 62.285 62.100 -0.040 0.000 1.084 278 T CB 1.008 69.777 68.868 -0.165 0.000 0.975 278 T HN 0.564 nan 8.240 nan 0.000 0.509 279 T N 0.260 114.798 114.554 -0.026 0.000 2.907 279 T HA 0.517 4.867 4.350 -0.000 0.000 0.290 279 T C -2.281 172.382 174.700 -0.061 0.000 1.066 279 T CA -1.944 60.154 62.100 -0.003 0.000 1.012 279 T CB 1.340 70.242 68.868 0.057 0.000 1.184 279 T HN 0.156 nan 8.240 nan 0.000 0.522 280 P HA 0.192 nan 4.420 nan 0.000 0.231 280 P C 0.901 178.114 177.300 -0.146 0.000 1.158 280 P CA 0.549 63.603 63.100 -0.076 0.000 0.763 280 P CB -0.140 31.539 31.700 -0.035 0.000 0.805 281 A N -1.785 120.917 122.820 -0.198 0.000 2.252 281 A HA 0.073 4.393 4.320 -0.000 0.000 0.213 281 A C 1.960 179.074 177.584 -0.784 0.000 1.188 281 A CA 0.642 52.424 52.037 -0.426 0.000 0.863 281 A CB -1.195 17.610 19.000 -0.326 0.000 0.893 281 A HN 0.045 nan 8.150 nan 0.000 0.495 282 T N 1.768 116.050 114.554 -0.452 0.000 2.649 282 T HA -0.194 4.155 4.350 -0.000 0.000 0.268 282 T C 1.534 175.999 174.700 -0.392 0.000 1.036 282 T CA 2.078 63.962 62.100 -0.361 0.000 1.157 282 T CB -0.378 68.318 68.868 -0.286 0.000 0.861 282 T HN 0.497 nan 8.240 nan 0.000 0.445 283 N N 0.420 118.915 118.700 -0.343 0.000 2.521 283 N HA 0.070 4.810 4.740 -0.000 0.000 0.188 283 N C 1.633 176.990 175.510 -0.255 0.000 1.146 283 N CA 0.278 53.181 53.050 -0.245 0.000 0.893 283 N CB -0.094 38.285 38.487 -0.181 0.000 0.975 283 N HN 0.409 nan 8.380 nan 0.000 0.451 284 R N -0.765 119.479 120.500 -0.426 0.000 2.275 284 R HA 0.110 4.450 4.340 -0.000 0.000 0.199 284 R C -0.199 176.038 176.300 -0.104 0.000 0.989 284 R CA 0.369 56.278 56.100 -0.318 0.000 1.016 284 R CB 0.099 30.159 30.300 -0.402 0.000 0.918 284 R HN 0.012 nan 8.270 nan 0.000 0.473 285 F N -0.502 119.404 119.950 -0.074 0.000 2.408 285 F HA 0.314 4.841 4.527 -0.000 0.000 0.325 285 F C 1.515 177.223 175.800 -0.153 0.000 1.082 285 F CA -1.788 56.163 58.000 -0.081 0.000 1.032 285 F CB 0.767 39.743 39.000 -0.040 0.000 1.259 285 F HN -0.359 nan 8.300 nan 0.000 0.503 286 R N 0.678 121.168 120.500 -0.016 0.000 2.073 286 R HA 0.117 4.456 4.340 -0.000 0.000 0.229 286 R C -0.693 175.251 176.300 -0.593 0.000 1.120 286 R CA 1.424 57.296 56.100 -0.380 0.000 0.967 286 R CB -0.288 29.667 30.300 -0.575 0.000 0.862 286 R HN 0.412 nan 8.270 nan 0.000 0.436 287 F N -1.147 118.768 119.950 -0.057 0.000 2.551 287 F HA 0.336 4.862 4.527 -0.001 0.000 0.316 287 F C -0.609 174.947 175.800 -0.406 0.000 1.089 287 F CA -1.131 56.672 58.000 -0.329 0.000 0.915 287 F CB 1.749 40.468 39.000 -0.467 0.000 1.186 287 F HN 0.001 nan 8.300 nan 0.000 0.456 288 H N 2.314 121.091 119.070 -0.488 0.000 2.906 288 H HA 0.529 5.084 4.556 -0.000 0.000 0.324 288 H C -1.857 173.090 175.328 -0.635 0.000 0.973 288 H CA -0.859 54.925 56.048 -0.440 0.000 1.321 288 H CB 0.610 30.264 29.762 -0.180 0.000 1.535 288 H HN 0.395 nan 8.280 nan 0.000 0.518 289 F N 3.713 123.249 119.950 -0.691 0.000 2.313 289 F HA 0.215 4.742 4.527 -0.001 0.000 0.369 289 F C 0.465 175.935 175.800 -0.549 0.000 1.109 289 F CA -0.590 57.070 58.000 -0.567 0.000 1.132 289 F CB 1.392 39.997 39.000 -0.658 0.000 1.291 289 F HN 0.547 nan 8.300 nan 0.000 0.496 290 Q N 3.118 122.763 119.800 -0.258 0.000 2.441 290 Q HA 0.592 4.932 4.340 -0.000 0.000 0.234 290 Q C -0.136 175.862 176.000 -0.004 0.000 1.078 290 Q CA -0.237 55.474 55.803 -0.153 0.000 0.907 290 Q CB 0.486 29.253 28.738 0.048 0.000 1.269 290 Q HN 0.938 nan 8.270 nan 0.000 0.502 291 G N 3.227 112.036 108.800 0.014 0.000 2.495 291 G HA2 0.323 4.283 3.960 -0.000 0.000 0.294 291 G HA3 0.323 4.283 3.960 -0.000 0.000 0.294 291 G C -3.177 171.749 174.900 0.044 0.000 1.397 291 G CA -0.962 44.161 45.100 0.038 0.000 0.790 291 G HN 0.380 nan 8.290 nan 0.000 0.486 292 P HA 0.203 nan 4.420 nan 0.000 0.271 292 P C 1.473 178.776 177.300 0.004 0.000 1.220 292 P CA -0.187 62.923 63.100 0.016 0.000 0.768 292 P CB 0.948 32.651 31.700 0.005 0.000 0.848 293 C N 1.150 120.445 119.300 -0.008 0.000 2.456 293 C HA 0.077 4.537 4.460 -0.000 0.000 0.279 293 C C 2.641 177.560 174.990 -0.117 0.000 1.427 293 C CA 0.762 59.746 59.018 -0.056 0.000 1.778 293 C CB -1.907 25.787 27.740 -0.077 0.000 1.842 293 C HN 0.582 nan 8.230 nan 0.000 0.531 294 G N 1.243 109.987 108.800 -0.093 0.000 2.535 294 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.218 294 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.218 294 G C 1.697 176.553 174.900 -0.073 0.000 1.122 294 G CA 1.755 46.800 45.100 -0.092 0.000 0.769 294 G HN 0.729 nan 8.290 nan 0.000 0.549 295 T N -2.944 111.574 114.554 -0.060 0.000 3.026 295 T HA -0.025 4.325 4.350 -0.000 0.000 0.245 295 T C 2.461 177.120 174.700 -0.067 0.000 1.004 295 T CA 1.434 63.503 62.100 -0.052 0.000 1.069 295 T CB -0.389 68.462 68.868 -0.028 0.000 1.005 295 T HN 0.208 nan 8.240 nan 0.000 0.472 296 T N 1.779 116.301 114.554 -0.054 0.000 2.737 296 T HA 0.091 4.441 4.350 -0.000 0.000 0.265 296 T C 2.033 176.621 174.700 -0.187 0.000 1.038 296 T CA 0.924 62.994 62.100 -0.050 0.000 1.144 296 T CB -0.967 67.976 68.868 0.125 0.000 0.866 296 T HN 0.316 nan 8.240 nan 0.000 0.434 297 L N 1.307 122.336 121.223 -0.324 0.000 2.017 297 L HA 0.011 4.351 4.340 -0.000 0.000 0.208 297 L C -0.207 176.493 176.870 -0.284 0.000 1.073 297 L CA 1.409 55.962 54.840 -0.477 0.000 0.745 297 L CB -1.625 40.148 42.059 -0.477 0.000 0.894 297 L HN 0.233 nan 8.230 nan 0.000 0.432 298 P HA -0.232 nan 4.420 nan 0.000 0.216 298 P C 1.412 178.651 177.300 -0.101 0.000 1.154 298 P CA 1.513 64.546 63.100 -0.113 0.000 0.865 298 P CB 0.062 31.714 31.700 -0.080 0.000 0.789 299 E N -0.522 119.610 120.200 -0.114 0.000 2.001 299 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 299 E C 2.040 178.576 176.600 -0.105 0.000 0.994 299 E CA 1.191 57.535 56.400 -0.093 0.000 0.815 299 E CB -0.653 28.987 29.700 -0.101 0.000 0.770 299 E HN -0.001 nan 8.360 nan 0.000 0.453 300 A N 1.117 123.830 122.820 -0.177 0.000 1.971 300 A HA -0.197 4.123 4.320 -0.000 0.000 0.222 300 A C 2.101 179.547 177.584 -0.230 0.000 1.182 300 A CA 1.646 53.590 52.037 -0.155 0.000 0.649 300 A CB -0.615 18.217 19.000 -0.281 0.000 0.818 300 A HN 0.376 nan 8.150 nan 0.000 0.458 301 L N -1.390 119.668 121.223 -0.275 0.000 2.640 301 L HA 0.279 4.619 4.340 -0.000 0.000 0.230 301 L C 1.495 178.430 176.870 0.108 0.000 1.123 301 L CA -0.085 54.568 54.840 -0.312 0.000 0.900 301 L CB -0.582 41.343 42.059 -0.223 0.000 1.146 301 L HN 0.415 nan 8.230 nan 0.000 0.484 302 A N 0.000 122.866 122.820 0.077 0.000 2.254 302 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 302 A CA 0.000 52.100 52.037 0.105 0.000 0.836 302 A CB 0.000 19.029 19.000 0.048 0.000 0.831 302 A HN 0.000 nan 8.150 nan 0.000 0.486