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 1x0r_1_D DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEXEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVCT DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTXL YYPXELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARXE DATA SEQUENCE SGQYRSLDWW FCWDTPASRD DVEEARRYLR RAAEKPAKLL YEEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.226 177.300 -0.123 0.000 1.155 2 P CA 0.000 63.036 63.100 -0.107 0.000 0.800 2 P CB 0.000 31.654 31.700 -0.076 0.000 0.726 3 G N -0.674 108.032 108.800 -0.157 0.000 2.733 3 G HA2 0.623 4.583 3.960 -0.001 0.000 0.288 3 G HA3 0.623 4.583 3.960 -0.001 0.000 0.288 3 G C -1.412 173.427 174.900 -0.102 0.000 1.373 3 G CA -0.516 44.499 45.100 -0.143 0.000 0.895 3 G HN 0.533 nan 8.290 nan 0.000 0.479 4 S N -1.113 114.550 115.700 -0.061 0.000 2.537 4 S HA 0.813 5.283 4.470 -0.001 0.000 0.301 4 S C -0.366 174.238 174.600 0.007 0.000 1.092 4 S CA -0.629 57.554 58.200 -0.029 0.000 1.048 4 S CB 0.676 63.863 63.200 -0.021 0.000 1.053 4 S HN 1.013 nan 8.310 nan 0.000 0.501 5 I N 0.651 121.244 120.570 0.039 0.000 3.102 5 I HA 0.702 4.872 4.170 -0.001 0.000 0.310 5 I C -2.992 173.192 176.117 0.113 0.000 1.246 5 I CA -2.734 58.639 61.300 0.122 0.000 0.979 5 I CB 1.282 39.388 38.000 0.176 0.000 1.267 5 I HN 0.366 nan 8.210 nan 0.000 0.451 6 P HA 0.516 nan 4.420 nan 0.000 0.276 6 P C -1.159 176.237 177.300 0.159 0.000 1.244 6 P CA -0.325 62.840 63.100 0.107 0.000 0.801 6 P CB 0.655 32.413 31.700 0.097 0.000 1.006 7 L N 0.955 122.242 121.223 0.107 0.000 2.313 7 L HA 0.497 4.836 4.340 -0.001 0.000 0.268 7 L C 0.508 177.435 176.870 0.094 0.000 1.010 7 L CA -1.269 53.630 54.840 0.097 0.000 0.814 7 L CB 0.980 43.073 42.059 0.057 0.000 1.304 7 L HN 0.245 nan 8.230 nan 0.000 0.441 8 I N 0.961 121.574 120.570 0.071 0.000 2.752 8 I HA 0.075 4.245 4.170 -0.001 0.000 0.287 8 I C 1.289 177.428 176.117 0.037 0.000 1.188 8 I CA 1.345 62.677 61.300 0.053 0.000 1.427 8 I CB 0.624 38.644 38.000 0.034 0.000 1.365 8 I HN 0.956 nan 8.210 nan 0.000 0.585 9 G N 3.991 112.806 108.800 0.024 0.000 2.268 9 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.240 9 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.240 9 G C 0.149 175.060 174.900 0.017 0.000 1.010 9 G CA -0.331 44.777 45.100 0.012 0.000 0.618 9 G HN 0.638 nan 8.290 nan 0.000 0.516 10 E N 0.640 120.860 120.200 0.033 0.000 2.318 10 E HA 0.487 4.837 4.350 -0.001 0.000 0.265 10 E C 0.483 177.110 176.600 0.045 0.000 1.069 10 E CA -0.835 55.585 56.400 0.034 0.000 0.893 10 E CB 1.133 30.854 29.700 0.034 0.000 1.076 10 E HN 0.301 nan 8.360 nan 0.000 0.414 11 R N 1.530 122.056 120.500 0.044 0.000 2.491 11 R HA 0.063 4.403 4.340 -0.001 0.000 0.283 11 R C -0.419 175.953 176.300 0.120 0.000 1.072 11 R CA -0.306 55.838 56.100 0.073 0.000 1.048 11 R CB 0.303 30.640 30.300 0.062 0.000 0.983 11 R HN 0.421 nan 8.270 nan 0.000 0.450 12 F N 6.075 126.027 119.950 0.004 0.000 2.602 12 F HA 0.086 4.613 4.527 -0.000 0.000 0.367 12 F C -1.700 174.111 175.800 0.018 0.000 1.126 12 F CA -1.245 56.761 58.000 0.010 0.000 1.321 12 F CB 0.459 39.498 39.000 0.066 0.000 1.094 12 F HN 0.476 nan 8.300 nan 0.000 0.594 13 P HA -0.019 nan 4.420 nan 0.000 0.263 13 P C -0.589 176.666 177.300 -0.075 0.000 1.195 13 P CA 0.141 63.080 63.100 -0.269 0.000 0.762 13 P CB 0.491 31.946 31.700 -0.408 0.000 0.799 17 V N -0.838 119.062 119.914 -0.023 0.000 2.962 17 V HA 0.746 4.865 4.120 -0.001 0.000 0.313 17 V C -0.305 175.763 176.094 -0.044 0.000 1.099 17 V CA -0.615 61.671 62.300 -0.022 0.000 0.971 17 V CB 1.998 33.814 31.823 -0.012 0.000 1.028 17 V HN 0.569 nan 8.190 nan 0.000 0.430 18 T N 3.176 117.710 114.554 -0.033 0.000 2.767 18 T HA 0.708 5.058 4.350 -0.001 0.000 0.288 18 T C 0.215 174.897 174.700 -0.031 0.000 0.963 18 T CA 0.217 62.293 62.100 -0.040 0.000 1.019 18 T CB 1.104 69.948 68.868 -0.041 0.000 0.923 18 T HN 1.291 nan 8.240 nan 0.000 0.468 19 T N -1.195 113.336 114.554 -0.038 0.000 2.858 19 T HA 0.427 4.776 4.350 -0.001 0.000 0.285 19 T C 0.275 174.982 174.700 0.011 0.000 1.052 19 T CA -0.869 61.223 62.100 -0.013 0.000 1.009 19 T CB 1.432 70.253 68.868 -0.079 0.000 1.241 19 T HN 0.405 nan 8.240 nan 0.000 0.542 20 D N -1.471 118.965 120.400 0.060 0.000 2.336 20 D HA 0.011 4.651 4.640 -0.001 0.000 0.229 20 D C 0.888 177.309 176.300 0.201 0.000 1.061 20 D CA 0.426 54.480 54.000 0.089 0.000 0.875 20 D CB -0.620 40.262 40.800 0.136 0.000 0.904 20 D HN 0.827 nan 8.370 nan 0.000 0.525 21 H N -0.905 118.144 119.070 -0.034 0.000 2.755 21 H HA 0.444 4.999 4.556 -0.001 0.000 0.273 21 H C 0.756 176.049 175.328 -0.058 0.000 1.055 21 H CA -0.187 55.837 56.048 -0.039 0.000 1.191 21 H CB 1.081 30.820 29.762 -0.037 0.000 1.536 21 H HN 0.282 nan 8.280 nan 0.000 0.529 22 G N 0.575 109.396 108.800 0.036 0.000 2.354 22 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.582 22 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.582 22 G C -1.219 173.648 174.900 -0.055 0.000 1.316 22 G CA -0.836 44.255 45.100 -0.015 0.000 0.995 22 G HN 0.037 nan 8.290 nan 0.000 0.573 23 V N 1.100 120.979 119.914 -0.058 0.000 2.614 23 V HA 0.607 4.726 4.120 -0.001 0.000 0.291 23 V C 1.045 177.069 176.094 -0.117 0.000 1.049 23 V CA 0.634 62.892 62.300 -0.071 0.000 1.038 23 V CB 0.646 32.444 31.823 -0.041 0.000 0.980 23 V HN 1.064 nan 8.190 nan 0.000 0.481 24 I N 1.417 121.891 120.570 -0.160 0.000 2.994 24 I HA 0.668 4.837 4.170 -0.001 0.000 0.306 24 I C -0.791 175.243 176.117 -0.137 0.000 1.195 24 I CA -1.158 60.001 61.300 -0.236 0.000 1.001 24 I CB 2.291 39.925 38.000 -0.611 0.000 1.244 24 I HN 0.477 nan 8.210 nan 0.000 0.437 25 K N 4.044 124.398 120.400 -0.078 0.000 2.185 25 K HA 0.657 4.977 4.320 -0.001 0.000 0.269 25 K C -1.595 174.989 176.600 -0.027 0.000 0.987 25 K CA -0.638 55.633 56.287 -0.028 0.000 0.865 25 K CB 1.497 33.999 32.500 0.003 0.000 1.090 25 K HN 0.700 nan 8.250 nan 0.000 0.450 26 L N 6.068 127.304 121.223 0.021 0.000 2.331 26 L HA 0.422 4.762 4.340 -0.001 0.000 0.275 26 L C -1.503 175.502 176.870 0.224 0.000 1.022 26 L CA -1.980 52.891 54.840 0.051 0.000 0.812 26 L CB 1.969 44.101 42.059 0.122 0.000 1.257 26 L HN 0.636 nan 8.230 nan 0.000 0.435 27 P HA 0.014 nan 4.420 nan 0.000 0.251 27 P C 0.225 177.593 177.300 0.112 0.000 1.223 27 P CA 0.245 63.475 63.100 0.217 0.000 0.796 27 P CB 0.409 32.334 31.700 0.375 0.000 1.068 28 D N 0.053 120.494 120.400 0.069 0.000 2.149 28 D HA -0.237 4.402 4.640 -0.001 0.000 0.194 28 D C 1.884 178.148 176.300 -0.060 0.000 1.001 28 D CA 1.466 55.477 54.000 0.018 0.000 0.849 28 D CB -1.191 39.616 40.800 0.013 0.000 0.939 28 D HN 0.353 nan 8.370 nan 0.000 0.449 29 H N -1.098 117.839 119.070 -0.222 0.000 2.352 29 H HA -0.163 4.392 4.556 -0.001 0.000 0.299 29 H C 1.607 176.665 175.328 -0.450 0.000 1.097 29 H CA 1.722 57.537 56.048 -0.389 0.000 1.311 29 H CB -0.223 29.171 29.762 -0.613 0.000 1.377 29 H HN 0.307 nan 8.280 nan 0.000 0.504 30 Y N -1.486 118.721 120.300 -0.155 0.000 2.269 30 Y HA -0.057 4.493 4.550 -0.001 0.000 0.294 30 Y C 2.737 178.632 175.900 -0.009 0.000 1.120 30 Y CA 0.695 58.741 58.100 -0.090 0.000 1.159 30 Y CB -0.254 38.202 38.460 -0.006 0.000 1.024 30 Y HN 0.027 nan 8.280 nan 0.000 0.532 31 V N -0.534 119.467 119.914 0.144 0.000 2.282 31 V HA -0.344 3.776 4.120 -0.001 0.000 0.249 31 V C 2.206 178.319 176.094 0.031 0.000 1.057 31 V CA 2.367 64.719 62.300 0.086 0.000 1.032 31 V CB -0.827 31.040 31.823 0.072 0.000 0.645 31 V HN 0.363 nan 8.190 nan 0.000 0.447 32 S N -0.982 114.703 115.700 -0.025 0.000 2.442 32 S HA -0.212 4.258 4.470 -0.001 0.000 0.236 32 S C 1.704 176.269 174.600 -0.059 0.000 1.007 32 S CA 1.175 59.342 58.200 -0.055 0.000 0.965 32 S CB -0.252 62.881 63.200 -0.111 0.000 0.773 32 S HN 0.711 nan 8.310 nan 0.000 0.504 33 Q N -0.289 119.476 119.800 -0.058 0.000 2.282 33 Q HA 0.284 4.624 4.340 -0.001 0.000 0.206 33 Q C 1.083 177.116 176.000 0.055 0.000 0.878 33 Q CA 0.168 55.957 55.803 -0.023 0.000 0.944 33 Q CB 0.543 29.258 28.738 -0.038 0.000 1.100 33 Q HN 0.523 nan 8.270 nan 0.000 0.509 34 G N 1.964 110.807 108.800 0.071 0.000 2.225 34 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.267 34 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.267 34 G C -0.207 174.800 174.900 0.179 0.000 1.024 34 G CA 0.413 45.577 45.100 0.106 0.000 0.784 34 G HN 0.178 nan 8.290 nan 0.000 0.507 35 K N -0.912 119.619 120.400 0.219 0.000 2.182 35 K HA 0.505 4.825 4.320 -0.001 0.000 0.262 35 K C 0.050 176.867 176.600 0.362 0.000 0.957 35 K CA -0.973 55.502 56.287 0.312 0.000 0.842 35 K CB 0.938 33.620 32.500 0.305 0.000 1.099 35 K HN 0.155 nan 8.250 nan 0.000 0.438 36 W N 3.363 124.718 121.300 0.092 0.000 2.093 36 W HA 0.267 4.926 4.660 -0.001 0.000 0.352 36 W C 0.150 176.693 176.519 0.040 0.000 1.294 36 W CA -0.153 57.215 57.345 0.039 0.000 1.290 36 W CB 0.070 29.523 29.460 -0.013 0.000 1.149 36 W HN 0.417 nan 8.180 nan 0.000 0.606 37 F N -1.174 118.740 119.950 -0.061 0.000 2.626 37 F HA 0.774 5.301 4.527 -0.001 0.000 0.311 37 F C -1.444 174.230 175.800 -0.211 0.000 1.088 37 F CA -1.725 56.085 58.000 -0.317 0.000 0.949 37 F CB 0.771 39.219 39.000 -0.920 0.000 1.322 37 F HN -0.070 nan 8.300 nan 0.000 0.461 38 V N 3.660 123.525 119.914 -0.081 0.000 2.350 38 V HA 0.397 4.517 4.120 -0.001 0.000 0.285 38 V C -0.937 175.150 176.094 -0.011 0.000 1.014 38 V CA -0.586 61.645 62.300 -0.116 0.000 0.831 38 V CB 1.264 32.942 31.823 -0.241 0.000 1.000 38 V HN 0.744 nan 8.190 nan 0.000 0.433 39 L N 8.096 129.381 121.223 0.105 0.000 2.264 39 L HA 0.725 5.064 4.340 -0.001 0.000 0.289 39 L C -0.655 176.338 176.870 0.206 0.000 1.044 39 L CA -0.198 54.726 54.840 0.140 0.000 0.807 39 L CB 0.590 42.785 42.059 0.228 0.000 1.192 39 L HN 0.549 nan 8.230 nan 0.000 0.425 40 F N 2.491 122.367 119.950 -0.123 0.000 2.593 40 F HA 0.924 5.451 4.527 -0.001 0.000 0.320 40 F C -0.278 175.551 175.800 0.049 0.000 1.060 40 F CA -0.602 57.356 58.000 -0.070 0.000 0.940 40 F CB 1.418 40.250 39.000 -0.280 0.000 1.268 40 F HN 0.584 nan 8.300 nan 0.000 0.475 41 S N 0.554 116.391 115.700 0.227 0.000 2.677 41 S HA 0.780 5.249 4.470 -0.001 0.000 0.304 41 S C -1.394 173.418 174.600 0.352 0.000 1.108 41 S CA -0.532 57.766 58.200 0.163 0.000 0.944 41 S CB 1.802 65.094 63.200 0.152 0.000 1.127 41 S HN 1.253 nan 8.310 nan 0.000 0.511 42 H N -1.480 117.722 119.070 0.221 0.000 3.046 42 H HA 0.459 5.015 4.556 -0.001 0.000 0.363 42 H C -3.055 172.354 175.328 0.136 0.000 1.203 42 H CA -1.739 54.463 56.048 0.257 0.000 1.169 42 H CB 0.789 30.829 29.762 0.464 0.000 1.851 42 H HN 0.389 nan 8.280 nan 0.000 0.546 43 P HA 0.002 nan 4.420 nan 0.000 0.215 43 P C 0.152 177.279 177.300 -0.289 0.000 1.157 43 P CA 1.964 65.001 63.100 -0.106 0.000 0.868 43 P CB 0.331 31.991 31.700 -0.067 0.000 0.788 44 A N -1.203 121.474 122.820 -0.238 0.000 2.577 44 A HA 0.421 4.741 4.320 -0.001 0.000 0.297 44 A C -1.303 176.038 177.584 -0.404 0.000 1.060 44 A CA -0.648 51.194 52.037 -0.324 0.000 0.697 44 A CB 0.568 19.271 19.000 -0.493 0.000 1.281 44 A HN -0.166 nan 8.150 nan 0.000 0.402 45 D N 0.232 120.256 120.400 -0.627 0.000 2.378 45 D HA 0.433 5.072 4.640 -0.001 0.000 0.238 45 D C 0.426 176.037 176.300 -1.148 0.000 1.180 45 D CA 0.740 53.757 54.000 -1.637 0.000 0.895 45 D CB -0.189 40.058 40.800 -0.922 0.000 1.192 45 D HN 0.558 nan 8.370 nan 0.000 0.438 46 F N -1.419 117.551 119.950 -1.633 0.000 3.091 46 F HA -0.274 4.253 4.527 -0.001 0.000 0.288 46 F C 0.493 176.004 175.800 -0.482 0.000 0.907 46 F CA 0.488 58.020 58.000 -0.779 0.000 1.028 46 F CB -1.618 37.069 39.000 -0.521 0.000 1.022 46 F HN 0.104 nan 8.300 nan 0.000 0.665 47 T N 0.246 114.624 114.554 -0.294 0.000 2.861 47 T HA 0.292 4.641 4.350 -0.001 0.000 0.287 47 T C -1.169 173.544 174.700 0.020 0.000 1.003 47 T CA -1.083 60.945 62.100 -0.119 0.000 0.977 47 T CB 2.406 71.175 68.868 -0.164 0.000 0.996 47 T HN -0.146 nan 8.240 nan 0.000 0.448 48 P HA -0.065 nan 4.420 nan 0.000 0.215 48 P C 1.545 178.934 177.300 0.148 0.000 1.157 48 P CA 1.039 64.199 63.100 0.100 0.000 0.863 48 P CB 0.128 31.864 31.700 0.062 0.000 0.787 49 V N 0.692 120.685 119.914 0.132 0.000 2.343 49 V HA -0.251 3.869 4.120 -0.001 0.000 0.247 49 V C 3.029 179.265 176.094 0.236 0.000 1.051 49 V CA 2.155 64.548 62.300 0.156 0.000 1.036 49 V CB -1.658 30.249 31.823 0.139 0.000 0.654 49 V HN 0.188 nan 8.190 nan 0.000 0.451 50 C N -0.373 119.102 119.300 0.290 0.000 2.429 50 C HA -0.162 4.297 4.460 -0.001 0.000 0.277 50 C C 2.966 178.297 174.990 0.568 0.000 1.262 50 C CA 1.601 60.898 59.018 0.465 0.000 1.733 50 C CB -1.388 26.601 27.740 0.414 0.000 2.010 50 C HN 0.612 nan 8.230 nan 0.000 0.483 51 T N 1.197 116.050 114.554 0.499 0.000 2.746 51 T HA -0.180 4.169 4.350 -0.001 0.000 0.267 51 T C 1.982 176.839 174.700 0.262 0.000 1.039 51 T CA 2.329 64.648 62.100 0.365 0.000 1.142 51 T CB -0.661 68.416 68.868 0.348 0.000 0.866 51 T HN 0.836 nan 8.240 nan 0.000 0.444 52 T N 0.973 115.666 114.554 0.232 0.000 2.759 52 T HA -0.112 4.238 4.350 -0.001 0.000 0.269 52 T C 1.740 176.536 174.700 0.161 0.000 1.042 52 T CA 1.324 63.525 62.100 0.168 0.000 1.140 52 T CB -0.385 68.558 68.868 0.125 0.000 0.864 52 T HN 0.475 nan 8.240 nan 0.000 0.455 53 E N 0.089 120.424 120.200 0.225 0.000 2.072 53 E HA 0.024 4.373 4.350 -0.001 0.000 0.190 53 E C 1.828 178.588 176.600 0.267 0.000 0.982 53 E CA 0.901 57.400 56.400 0.165 0.000 0.803 53 E CB -0.261 29.589 29.700 0.249 0.000 0.755 53 E HN 0.503 nan 8.360 nan 0.000 0.453 54 F N 0.456 120.541 119.950 0.224 0.000 2.134 54 F HA -0.189 4.338 4.527 -0.001 0.000 0.299 54 F C 2.279 178.175 175.800 0.159 0.000 1.097 54 F CA 0.772 58.914 58.000 0.237 0.000 1.264 54 F CB -0.477 38.432 39.000 -0.152 0.000 1.001 54 F HN -0.120 nan 8.300 nan 0.000 0.479 55 V N -1.338 118.709 119.914 0.221 0.000 2.427 55 V HA -0.260 3.860 4.120 -0.001 0.000 0.248 55 V C 2.507 178.667 176.094 0.110 0.000 1.051 55 V CA 1.949 64.326 62.300 0.128 0.000 1.048 55 V CB -0.661 31.222 31.823 0.099 0.000 0.666 55 V HN 0.417 nan 8.190 nan 0.000 0.456 56 S N -0.619 115.119 115.700 0.063 0.000 2.368 56 S HA -0.166 4.303 4.470 -0.001 0.000 0.224 56 S C 1.914 176.486 174.600 -0.047 0.000 1.029 56 S CA 1.570 59.744 58.200 -0.043 0.000 0.988 56 S CB -0.419 62.683 63.200 -0.163 0.000 0.838 56 S HN 0.520 nan 8.310 nan 0.000 0.462 57 F N 1.787 121.708 119.950 -0.048 0.000 2.134 57 F HA 0.026 4.552 4.527 -0.001 0.000 0.299 57 F C 2.684 178.599 175.800 0.192 0.000 1.097 57 F CA 0.966 58.934 58.000 -0.053 0.000 1.264 57 F CB -0.564 38.195 39.000 -0.401 0.000 1.001 57 F HN 0.308 nan 8.300 nan 0.000 0.479 58 A N 0.230 123.318 122.820 0.447 0.000 1.940 58 A HA -0.207 4.113 4.320 -0.001 0.000 0.219 58 A C 2.141 179.879 177.584 0.257 0.000 1.176 58 A CA 1.633 53.871 52.037 0.334 0.000 0.631 58 A CB -0.620 18.464 19.000 0.140 0.000 0.814 58 A HN 0.344 nan 8.150 nan 0.000 0.446 59 R N -1.137 119.471 120.500 0.181 0.000 2.236 59 R HA 0.072 4.412 4.340 -0.001 0.000 0.208 59 R C 1.481 177.868 176.300 0.145 0.000 1.036 59 R CA 0.814 56.995 56.100 0.135 0.000 1.001 59 R CB -0.052 30.291 30.300 0.073 0.000 0.896 59 R HN 0.403 nan 8.270 nan 0.000 0.464 60 R N -0.806 119.805 120.500 0.186 0.000 2.427 60 R HA 0.041 4.381 4.340 -0.001 0.000 0.262 60 R C 0.820 177.314 176.300 0.324 0.000 0.943 60 R CA -0.122 56.060 56.100 0.136 0.000 1.081 60 R CB 0.160 30.472 30.300 0.020 0.000 1.166 60 R HN 0.161 nan 8.270 nan 0.000 0.534 61 Y N 1.953 122.420 120.300 0.278 0.000 2.224 61 Y HA -0.245 4.305 4.550 -0.001 0.000 0.289 61 Y C 2.159 178.208 175.900 0.248 0.000 1.146 61 Y CA 1.840 60.148 58.100 0.346 0.000 1.182 61 Y CB 0.070 38.707 38.460 0.296 0.000 0.983 61 Y HN 0.104 nan 8.280 nan 0.000 0.524 62 E N -0.462 119.830 120.200 0.153 0.000 2.110 62 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 62 E C 1.644 178.219 176.600 -0.042 0.000 0.988 62 E CA 1.501 57.908 56.400 0.013 0.000 0.804 62 E CB -0.153 29.587 29.700 0.067 0.000 0.745 62 E HN 0.412 nan 8.360 nan 0.000 0.458 63 D N -0.533 119.836 120.400 -0.051 0.000 2.144 63 D HA -0.128 4.512 4.640 -0.001 0.000 0.200 63 D C 1.461 177.592 176.300 -0.282 0.000 0.978 63 D CA 0.852 54.757 54.000 -0.158 0.000 0.833 63 D CB -0.169 40.488 40.800 -0.238 0.000 0.961 63 D HN 0.243 nan 8.370 nan 0.000 0.470 64 F N 0.895 120.764 119.950 -0.135 0.000 2.163 64 F HA -0.046 4.480 4.527 -0.001 0.000 0.297 64 F C 2.617 178.301 175.800 -0.194 0.000 1.094 64 F CA 0.712 58.614 58.000 -0.163 0.000 1.290 64 F CB -0.117 38.801 39.000 -0.136 0.000 1.017 64 F HN -0.103 nan 8.300 nan 0.000 0.483 65 Q N 0.116 119.854 119.800 -0.103 0.000 2.061 65 Q HA -0.218 4.122 4.340 -0.001 0.000 0.204 65 Q C 2.249 178.208 176.000 -0.067 0.000 0.984 65 Q CA 1.479 57.197 55.803 -0.142 0.000 0.846 65 Q CB -0.306 28.305 28.738 -0.213 0.000 0.902 65 Q HN 0.394 nan 8.270 nan 0.000 0.421 66 R N 0.086 120.547 120.500 -0.065 0.000 2.139 66 R HA -0.092 4.248 4.340 -0.001 0.000 0.243 66 R C 0.887 177.156 176.300 -0.051 0.000 1.145 66 R CA 0.671 56.743 56.100 -0.045 0.000 0.976 66 R CB -0.275 30.003 30.300 -0.038 0.000 0.866 66 R HN 0.198 nan 8.270 nan 0.000 0.449 67 L N -1.180 119.999 121.223 -0.073 0.000 2.469 67 L HA 0.292 4.631 4.340 -0.001 0.000 0.253 67 L C 0.950 177.764 176.870 -0.093 0.000 1.143 67 L CA -0.545 54.225 54.840 -0.116 0.000 0.804 67 L CB 0.771 42.731 42.059 -0.165 0.000 1.214 67 L HN 0.055 nan 8.230 nan 0.000 0.476 68 G N 0.705 109.427 108.800 -0.131 0.000 3.444 68 G HA2 0.485 4.445 3.960 -0.001 0.000 0.315 68 G HA3 0.485 4.445 3.960 -0.001 0.000 0.315 68 G C -0.749 174.203 174.900 0.088 0.000 1.079 68 G CA -0.077 45.031 45.100 0.013 0.000 1.500 68 G HN 0.183 nan 8.290 nan 0.000 0.518 69 V N 1.569 121.533 119.914 0.084 0.000 2.604 69 V HA 0.438 4.558 4.120 -0.001 0.000 0.305 69 V C -0.842 175.308 176.094 0.094 0.000 1.043 69 V CA -0.992 61.402 62.300 0.157 0.000 0.888 69 V CB 2.144 34.098 31.823 0.219 0.000 0.995 69 V HN 0.446 nan 8.190 nan 0.000 0.429 70 D N 2.389 122.818 120.400 0.048 0.000 2.326 70 D HA 0.676 5.316 4.640 -0.001 0.000 0.248 70 D C -0.969 175.224 176.300 -0.179 0.000 1.001 70 D CA -0.312 53.687 54.000 -0.002 0.000 0.961 70 D CB 2.047 42.908 40.800 0.102 0.000 1.183 70 D HN 0.366 nan 8.370 nan 0.000 0.502 71 L N 2.065 123.193 121.223 -0.158 0.000 2.346 71 L HA 0.612 4.952 4.340 -0.001 0.000 0.276 71 L C -0.195 176.465 176.870 -0.350 0.000 1.006 71 L CA -0.863 53.703 54.840 -0.457 0.000 0.817 71 L CB 2.219 43.702 42.059 -0.961 0.000 1.272 71 L HN 0.274 nan 8.230 nan 0.000 0.421 72 I N 0.844 121.201 120.570 -0.356 0.000 2.656 72 I HA 0.691 4.860 4.170 -0.001 0.000 0.292 72 I C -0.150 175.638 176.117 -0.550 0.000 1.144 72 I CA -0.180 60.953 61.300 -0.278 0.000 1.038 72 I CB 2.069 39.967 38.000 -0.170 0.000 1.244 72 I HN 0.642 nan 8.210 nan 0.000 0.420 73 G N 6.638 115.075 108.800 -0.605 0.000 2.642 73 G HA2 0.692 4.651 3.960 -0.001 0.000 0.291 73 G HA3 0.692 4.651 3.960 -0.001 0.000 0.291 73 G C -1.512 173.157 174.900 -0.384 0.000 1.345 73 G CA -0.565 43.903 45.100 -1.053 0.000 1.043 73 G HN 0.530 nan 8.290 nan 0.000 0.528 74 L N 0.322 121.425 121.223 -0.199 0.000 2.705 74 L HA 0.605 4.945 4.340 -0.001 0.000 0.260 74 L C -0.714 176.109 176.870 -0.077 0.000 0.921 74 L CA -0.384 54.416 54.840 -0.066 0.000 0.948 74 L CB 1.098 43.135 42.059 -0.037 0.000 1.427 74 L HN 1.072 nan 8.230 nan 0.000 0.432 75 S N 2.350 118.021 115.700 -0.048 0.000 2.656 75 S HA 0.519 4.989 4.470 -0.001 0.000 0.273 75 S C 0.754 175.354 174.600 -0.001 0.000 1.168 75 S CA -0.052 58.030 58.200 -0.196 0.000 0.817 75 S CB 1.555 64.350 63.200 -0.675 0.000 1.146 75 S HN 1.176 nan 8.310 nan 0.000 0.475 76 V N -1.447 118.464 119.914 -0.005 0.000 3.444 76 V HA 0.145 4.264 4.120 -0.001 0.000 0.271 76 V C 0.354 176.458 176.094 0.016 0.000 1.188 76 V CA 0.575 62.891 62.300 0.027 0.000 1.168 76 V CB -1.464 30.383 31.823 0.041 0.000 0.810 76 V HN 0.733 nan 8.190 nan 0.000 0.500 77 D N 2.285 122.693 120.400 0.014 0.000 2.362 77 D HA 0.179 4.819 4.640 -0.001 0.000 0.238 77 D C 0.738 176.898 176.300 -0.235 0.000 1.212 77 D CA 0.936 54.892 54.000 -0.073 0.000 0.902 77 D CB 1.173 41.929 40.800 -0.074 0.000 1.180 77 D HN 0.612 nan 8.370 nan 0.000 0.445 78 S N -1.023 114.533 115.700 -0.240 0.000 2.655 78 S HA 0.116 4.585 4.470 -0.001 0.000 0.265 78 S C 1.469 175.701 174.600 -0.613 0.000 1.240 78 S CA -0.539 57.497 58.200 -0.272 0.000 0.986 78 S CB 1.213 64.417 63.200 0.007 0.000 0.985 78 S HN 0.372 nan 8.310 nan 0.000 0.562 79 V N -1.343 118.189 119.914 -0.637 0.000 2.626 79 V HA -0.019 4.100 4.120 -0.001 0.000 0.252 79 V C 1.790 177.578 176.094 -0.510 0.000 1.067 79 V CA 1.273 63.213 62.300 -0.600 0.000 1.081 79 V CB -1.654 29.836 31.823 -0.556 0.000 0.686 79 V HN 0.797 nan 8.190 nan 0.000 0.468 80 F N 1.475 121.383 119.950 -0.070 0.000 2.128 80 F HA -0.031 4.496 4.527 -0.001 0.000 0.295 80 F C 2.839 178.664 175.800 0.042 0.000 1.100 80 F CA 1.653 59.656 58.000 0.005 0.000 1.260 80 F CB -0.973 38.032 39.000 0.008 0.000 1.009 80 F HN 0.045 nan 8.300 nan 0.000 0.476 81 S N -0.931 114.852 115.700 0.139 0.000 2.382 81 S HA -0.209 4.260 4.470 -0.001 0.000 0.228 81 S C 1.802 176.506 174.600 0.173 0.000 1.027 81 S CA 1.263 59.574 58.200 0.185 0.000 0.991 81 S CB -0.484 62.776 63.200 0.101 0.000 0.823 81 S HN 0.348 nan 8.310 nan 0.000 0.469 82 H N 1.185 120.308 119.070 0.087 0.000 2.319 82 H HA 0.029 4.585 4.556 -0.001 0.000 0.299 82 H C 2.064 177.450 175.328 0.097 0.000 1.092 82 H CA 1.167 57.269 56.048 0.090 0.000 1.302 82 H CB -0.657 29.123 29.762 0.029 0.000 1.373 82 H HN 0.363 nan 8.280 nan 0.000 0.497 83 I N 0.298 120.987 120.570 0.198 0.000 2.394 83 I HA -0.203 3.967 4.170 -0.001 0.000 0.251 83 I C 2.181 178.417 176.117 0.198 0.000 1.136 83 I CA 0.906 62.302 61.300 0.160 0.000 1.425 83 I CB -0.048 38.032 38.000 0.133 0.000 1.079 83 I HN 0.073 nan 8.210 nan 0.000 0.425 84 K N -0.158 120.409 120.400 0.278 0.000 2.097 84 K HA -0.206 4.114 4.320 -0.001 0.000 0.205 84 K C 1.789 178.651 176.600 0.438 0.000 1.050 84 K CA 1.188 57.705 56.287 0.384 0.000 0.938 84 K CB -0.594 32.204 32.500 0.497 0.000 0.718 84 K HN 0.404 nan 8.250 nan 0.000 0.442 85 W N 2.766 124.012 121.300 -0.090 0.000 2.388 85 W HA -0.100 4.559 4.660 -0.000 0.000 0.294 85 W C 1.703 178.114 176.519 -0.180 0.000 1.212 85 W CA 1.254 58.237 57.345 -0.602 0.000 1.271 85 W CB -0.055 28.772 29.460 -1.055 0.000 1.126 85 W HN -0.026 nan 8.180 nan 0.000 0.535 86 K N 0.011 120.361 120.400 -0.083 0.000 2.057 86 K HA -0.168 4.152 4.320 -0.001 0.000 0.206 86 K C 1.909 178.492 176.600 -0.029 0.000 1.050 86 K CA 1.847 58.015 56.287 -0.198 0.000 0.935 86 K CB -0.308 32.111 32.500 -0.133 0.000 0.715 86 K HN 0.196 nan 8.250 nan 0.000 0.439 87 E N -0.173 120.086 120.200 0.098 0.000 2.085 87 E HA -0.239 4.111 4.350 -0.001 0.000 0.194 87 E C 1.723 178.455 176.600 0.219 0.000 0.994 87 E CA 1.253 57.735 56.400 0.137 0.000 0.801 87 E CB -0.174 29.635 29.700 0.182 0.000 0.743 87 E HN 0.394 nan 8.360 nan 0.000 0.453 88 W N 1.553 122.959 121.300 0.176 0.000 2.335 88 W HA -0.201 4.459 4.660 -0.000 0.000 0.311 88 W C 1.886 178.531 176.519 0.210 0.000 1.213 88 W CA 1.531 59.052 57.345 0.292 0.000 1.274 88 W CB -0.126 29.562 29.460 0.380 0.000 1.148 88 W HN -0.045 nan 8.180 nan 0.000 0.498 89 I N 0.137 120.905 120.570 0.330 0.000 2.179 89 I HA -0.322 3.847 4.170 -0.001 0.000 0.242 89 I C 2.438 178.523 176.117 -0.054 0.000 1.088 89 I CA 2.037 63.407 61.300 0.118 0.000 1.357 89 I CB -0.878 37.050 38.000 -0.121 0.000 1.051 89 I HN 0.082 nan 8.210 nan 0.000 0.409 90 E N 1.159 121.323 120.200 -0.059 0.000 2.058 90 E HA -0.293 4.056 4.350 -0.001 0.000 0.194 90 E C 2.393 178.917 176.600 -0.127 0.000 0.997 90 E CA 1.413 57.765 56.400 -0.080 0.000 0.801 90 E CB -0.013 29.651 29.700 -0.060 0.000 0.746 90 E HN 0.276 nan 8.360 nan 0.000 0.450 91 R N -0.923 119.481 120.500 -0.161 0.000 2.090 91 R HA -0.089 4.250 4.340 -0.001 0.000 0.228 91 R C 1.946 177.921 176.300 -0.540 0.000 1.110 91 R CA 1.516 57.430 56.100 -0.311 0.000 0.973 91 R CB 0.006 30.113 30.300 -0.321 0.000 0.869 91 R HN 0.381 nan 8.270 nan 0.000 0.440 92 H N -1.350 117.393 119.070 -0.545 0.000 2.639 92 H HA 0.147 4.702 4.556 -0.001 0.000 0.267 92 H C 1.613 176.717 175.328 -0.374 0.000 0.958 92 H CA 0.666 56.358 56.048 -0.593 0.000 1.221 92 H CB 0.811 29.836 29.762 -1.227 0.000 1.446 92 H HN 0.224 nan 8.280 nan 0.000 0.512 93 I N -0.607 119.852 120.570 -0.185 0.000 4.187 93 I HA 0.122 4.291 4.170 -0.001 0.000 0.326 93 I C 1.280 177.364 176.117 -0.054 0.000 1.302 93 I CA 0.580 61.847 61.300 -0.056 0.000 1.196 93 I CB 0.908 38.928 38.000 0.034 0.000 1.095 93 I HN 0.274 nan 8.210 nan 0.000 0.411 94 G N 2.084 110.832 108.800 -0.087 0.000 2.132 94 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.234 94 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.234 94 G C 0.003 174.876 174.900 -0.046 0.000 0.989 94 G CA -0.021 45.036 45.100 -0.072 0.000 0.676 94 G HN 0.156 nan 8.290 nan 0.000 0.522 95 V N 0.369 120.258 119.914 -0.042 0.000 2.448 95 V HA 0.683 4.803 4.120 -0.001 0.000 0.295 95 V C 0.510 176.569 176.094 -0.058 0.000 1.025 95 V CA -0.867 61.415 62.300 -0.030 0.000 0.859 95 V CB 1.703 33.522 31.823 -0.006 0.000 0.988 95 V HN 0.560 nan 8.190 nan 0.000 0.431 96 R N 5.112 125.578 120.500 -0.057 0.000 2.349 96 R HA 0.503 4.843 4.340 -0.001 0.000 0.299 96 R C -0.797 175.418 176.300 -0.142 0.000 1.027 96 R CA -0.400 55.647 56.100 -0.089 0.000 0.958 96 R CB 0.777 31.040 30.300 -0.063 0.000 1.047 96 R HN 0.541 nan 8.270 nan 0.000 0.468 97 I N 7.763 128.193 120.570 -0.233 0.000 2.312 97 I HA 0.229 4.398 4.170 -0.001 0.000 0.291 97 I C -1.615 174.221 176.117 -0.469 0.000 1.031 97 I CA -2.587 58.453 61.300 -0.434 0.000 1.293 97 I CB 1.287 38.987 38.000 -0.500 0.000 1.403 97 I HN 0.736 nan 8.210 nan 0.000 0.484 98 P HA 0.120 nan 4.420 nan 0.000 0.267 98 P C -0.257 176.877 177.300 -0.278 0.000 1.289 98 P CA 0.243 63.115 63.100 -0.380 0.000 0.866 98 P CB 0.241 31.683 31.700 -0.430 0.000 1.309 99 F N 0.051 119.845 119.950 -0.260 0.000 2.557 99 F HA 0.839 5.366 4.527 -0.001 0.000 0.336 99 F C -2.736 172.815 175.800 -0.416 0.000 1.058 99 F CA -3.755 54.106 58.000 -0.232 0.000 0.988 99 F CB -0.503 38.365 39.000 -0.221 0.000 1.275 99 F HN -0.349 nan 8.300 nan 0.000 0.488 100 P HA 0.381 nan 4.420 nan 0.000 0.274 100 P C -0.866 176.331 177.300 -0.171 0.000 1.246 100 P CA -0.089 62.630 63.100 -0.636 0.000 0.795 100 P CB 1.759 33.147 31.700 -0.522 0.000 1.006 101 I N 1.013 121.466 120.570 -0.195 0.000 2.499 101 I HA 0.336 4.506 4.170 -0.001 0.000 0.288 101 I C 0.504 176.541 176.117 -0.134 0.000 1.048 101 I CA -1.059 60.118 61.300 -0.205 0.000 1.062 101 I CB 1.766 39.468 38.000 -0.498 0.000 1.238 101 I HN 0.161 nan 8.210 nan 0.000 0.426 102 I N 4.796 125.315 120.570 -0.084 0.000 2.634 102 I HA 0.264 4.434 4.170 -0.001 0.000 0.284 102 I C 0.700 176.946 176.117 0.215 0.000 1.124 102 I CA 0.159 61.471 61.300 0.021 0.000 1.417 102 I CB 0.974 38.969 38.000 -0.008 0.000 1.396 102 I HN 0.635 nan 8.210 nan 0.000 0.571 103 A N 4.194 127.124 122.820 0.185 0.000 2.288 103 A HA 0.456 4.776 4.320 -0.001 0.000 0.320 103 A C -0.497 177.116 177.584 0.048 0.000 1.217 103 A CA -0.298 51.823 52.037 0.140 0.000 0.840 103 A CB 0.577 19.534 19.000 -0.072 0.000 1.179 103 A HN 0.713 nan 8.150 nan 0.000 0.504 104 D N 3.141 123.567 120.400 0.044 0.000 2.879 104 D HA 0.288 4.928 4.640 -0.001 0.000 0.351 104 D C -2.115 174.192 176.300 0.012 0.000 1.239 104 D CA -1.386 52.628 54.000 0.023 0.000 0.771 104 D CB 0.722 41.542 40.800 0.033 0.000 1.176 104 D HN 0.200 nan 8.370 nan 0.000 0.496 105 P HA -0.032 nan 4.420 nan 0.000 0.261 105 P C 0.245 177.544 177.300 -0.002 0.000 1.297 105 P CA 0.659 63.758 63.100 -0.002 0.000 0.757 105 P CB 0.292 31.991 31.700 -0.002 0.000 1.149 106 Q N -2.710 117.090 119.800 -0.000 0.000 2.036 106 Q HA 0.205 4.544 4.340 -0.001 0.000 0.208 106 Q C 1.183 177.182 176.000 -0.002 0.000 0.770 106 Q CA 0.525 56.325 55.803 -0.004 0.000 0.992 106 Q CB 0.531 29.268 28.738 -0.002 0.000 1.209 106 Q HN 0.290 nan 8.270 nan 0.000 0.445 107 G N 0.915 109.718 108.800 0.005 0.000 2.162 107 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.260 107 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.260 107 G C 0.995 175.904 174.900 0.015 0.000 0.976 107 G CA 1.142 46.250 45.100 0.013 0.000 0.655 107 G HN 0.314 nan 8.290 nan 0.000 0.533 108 T N 0.264 114.823 114.554 0.008 0.000 2.635 108 T HA -0.150 4.200 4.350 -0.001 0.000 0.267 108 T C 2.556 177.259 174.700 0.004 0.000 1.040 108 T CA 2.027 64.130 62.100 0.004 0.000 1.156 108 T CB -0.258 68.611 68.868 0.001 0.000 0.863 108 T HN 0.358 nan 8.240 nan 0.000 0.430 109 V N 1.616 121.535 119.914 0.010 0.000 2.358 109 V HA -0.114 4.006 4.120 -0.001 0.000 0.246 109 V C 2.894 179.001 176.094 0.022 0.000 1.047 109 V CA 1.534 63.839 62.300 0.008 0.000 1.035 109 V CB -1.286 30.551 31.823 0.024 0.000 0.658 109 V HN 0.532 nan 8.190 nan 0.000 0.452 110 A N 0.219 123.066 122.820 0.046 0.000 1.883 110 A HA -0.269 4.050 4.320 -0.001 0.000 0.217 110 A C 2.366 180.003 177.584 0.088 0.000 1.186 110 A CA 2.140 54.228 52.037 0.084 0.000 0.624 110 A CB -0.536 18.514 19.000 0.083 0.000 0.822 110 A HN 0.500 nan 8.150 nan 0.000 0.444 111 R N -0.871 119.660 120.500 0.051 0.000 2.091 111 R HA -0.082 4.258 4.340 -0.001 0.000 0.238 111 R C 2.465 178.782 176.300 0.029 0.000 1.136 111 R CA 1.593 57.717 56.100 0.039 0.000 0.959 111 R CB -0.290 30.019 30.300 0.016 0.000 0.856 111 R HN 0.471 nan 8.270 nan 0.000 0.437 112 R N 0.199 120.699 120.500 0.001 0.000 2.120 112 R HA -0.076 4.264 4.340 -0.001 0.000 0.234 112 R C 1.725 178.004 176.300 -0.036 0.000 1.123 112 R CA 1.064 57.140 56.100 -0.040 0.000 0.975 112 R CB -0.075 30.170 30.300 -0.092 0.000 0.866 112 R HN 0.267 nan 8.270 nan 0.000 0.446 113 L N -0.921 120.314 121.223 0.020 0.000 2.640 113 L HA 0.240 4.579 4.340 -0.001 0.000 0.230 113 L C 0.789 177.882 176.870 0.371 0.000 1.123 113 L CA 0.133 55.044 54.840 0.118 0.000 0.900 113 L CB 0.550 42.613 42.059 0.007 0.000 1.146 113 L HN 0.337 nan 8.230 nan 0.000 0.484 114 G N 1.150 110.094 108.800 0.239 0.000 2.272 114 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.280 114 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.280 114 G C 0.451 175.607 174.900 0.428 0.000 1.067 114 G CA 0.186 45.428 45.100 0.237 0.000 0.902 114 G HN 0.350 nan 8.290 nan 0.000 0.500 115 L N -1.136 120.324 121.223 0.394 0.000 2.640 115 L HA 0.377 4.717 4.340 -0.001 0.000 0.230 115 L C 1.271 178.354 176.870 0.355 0.000 1.123 115 L CA 0.004 55.103 54.840 0.432 0.000 0.900 115 L CB 0.277 42.542 42.059 0.343 0.000 1.146 115 L HN 0.240 nan 8.230 nan 0.000 0.484 116 L N 0.466 121.871 121.223 0.304 0.000 2.270 116 L HA 0.284 4.623 4.340 -0.001 0.000 0.286 116 L C -0.070 176.969 176.870 0.281 0.000 1.059 116 L CA -0.349 54.629 54.840 0.230 0.000 0.839 116 L CB 0.205 42.329 42.059 0.108 0.000 1.221 116 L HN 0.112 nan 8.230 nan 0.000 0.431 117 H N 1.215 120.306 119.070 0.035 0.000 3.047 117 H HA 0.461 5.017 4.556 -0.001 0.000 0.253 117 H C 0.749 176.080 175.328 0.005 0.000 1.587 117 H CA -0.258 55.791 56.048 0.001 0.000 1.652 117 H CB 0.948 30.706 29.762 -0.007 0.000 1.618 117 H HN 0.462 nan 8.280 nan 0.000 0.956 118 A N -0.283 122.618 122.820 0.136 0.000 2.132 118 A HA -0.007 4.312 4.320 -0.001 0.000 0.213 118 A C 1.666 179.294 177.584 0.074 0.000 1.154 118 A CA 0.582 52.659 52.037 0.067 0.000 0.753 118 A CB -0.380 18.637 19.000 0.029 0.000 0.826 118 A HN 0.718 nan 8.150 nan 0.000 0.469 119 E N -0.136 120.122 120.200 0.097 0.000 2.265 119 E HA -0.055 4.295 4.350 -0.001 0.000 0.196 119 E C 0.136 176.781 176.600 0.075 0.000 0.996 119 E CA 0.936 57.382 56.400 0.077 0.000 0.832 119 E CB 0.033 29.781 29.700 0.081 0.000 0.756 119 E HN 0.398 nan 8.360 nan 0.000 0.491 120 S N -1.837 113.911 115.700 0.080 0.000 2.562 120 S HA 0.444 4.914 4.470 -0.001 0.000 0.274 120 S C -0.300 174.322 174.600 0.036 0.000 1.160 120 S CA -0.234 58.005 58.200 0.064 0.000 0.933 120 S CB 1.611 64.878 63.200 0.112 0.000 1.100 120 S HN 0.043 nan 8.310 nan 0.000 0.468 121 A N 3.091 125.909 122.820 -0.002 0.000 2.208 121 A HA 0.208 4.528 4.320 -0.001 0.000 0.209 121 A C 1.805 179.351 177.584 -0.063 0.000 1.161 121 A CA 1.424 53.450 52.037 -0.018 0.000 0.782 121 A CB -0.513 18.471 19.000 -0.028 0.000 0.816 121 A HN 0.952 nan 8.150 nan 0.000 0.477 122 T N -2.006 112.469 114.554 -0.131 0.000 2.999 122 T HA 0.175 4.524 4.350 -0.001 0.000 0.247 122 T C 0.421 174.896 174.700 -0.374 0.000 1.012 122 T CA 0.089 62.007 62.100 -0.303 0.000 1.048 122 T CB -0.087 68.501 68.868 -0.467 0.000 1.020 122 T HN 0.441 nan 8.240 nan 0.000 0.478 123 H N 1.982 121.058 119.070 0.009 0.000 2.569 123 H HA 0.452 5.007 4.556 -0.001 0.000 0.357 123 H C 0.222 175.562 175.328 0.021 0.000 1.153 123 H CA -0.236 55.810 56.048 -0.003 0.000 1.193 123 H CB 1.613 31.369 29.762 -0.010 0.000 1.602 123 H HN 0.379 nan 8.280 nan 0.000 0.523 124 T N -0.992 113.650 114.554 0.147 0.000 2.813 124 T HA 0.351 4.701 4.350 -0.001 0.000 0.297 124 T C 1.135 175.904 174.700 0.115 0.000 1.036 124 T CA -0.657 61.517 62.100 0.125 0.000 1.044 124 T CB 0.491 69.425 68.868 0.109 0.000 0.993 124 T HN 0.389 nan 8.240 nan 0.000 0.535 125 V N -0.075 119.891 119.914 0.087 0.000 3.709 125 V HA 0.483 4.603 4.120 -0.001 0.000 0.276 125 V C 0.517 176.694 176.094 0.139 0.000 0.967 125 V CA -1.216 61.117 62.300 0.054 0.000 0.944 125 V CB -0.191 31.539 31.823 -0.154 0.000 1.243 125 V HN 0.880 nan 8.190 nan 0.000 0.413 126 R N 0.831 121.437 120.500 0.177 0.000 2.755 126 R HA 0.511 4.851 4.340 -0.001 0.000 0.268 126 R C 0.240 176.663 176.300 0.204 0.000 1.295 126 R CA 0.132 56.372 56.100 0.234 0.000 1.379 126 R CB 0.600 31.047 30.300 0.245 0.000 1.170 126 R HN 1.002 nan 8.270 nan 0.000 0.584 127 G N 0.566 109.471 108.800 0.175 0.000 2.504 127 G HA2 0.481 4.441 3.960 -0.001 0.000 0.288 127 G HA3 0.481 4.441 3.960 -0.001 0.000 0.288 127 G C -0.704 174.214 174.900 0.030 0.000 1.182 127 G CA -0.288 44.802 45.100 -0.016 0.000 0.894 127 G HN 0.207 nan 8.290 nan 0.000 0.521 128 V N 0.466 120.275 119.914 -0.175 0.000 2.668 128 V HA 0.450 4.569 4.120 -0.001 0.000 0.304 128 V C -1.342 174.620 176.094 -0.220 0.000 1.071 128 V CA -0.620 61.670 62.300 -0.016 0.000 0.894 128 V CB 1.659 33.468 31.823 -0.023 0.000 1.008 128 V HN 0.600 nan 8.190 nan 0.000 0.425 129 F N 4.394 124.326 119.950 -0.031 0.000 2.467 129 F HA 0.647 5.174 4.527 -0.001 0.000 0.336 129 F C 0.114 175.841 175.800 -0.122 0.000 1.123 129 F CA -0.549 57.425 58.000 -0.043 0.000 0.964 129 F CB 1.724 40.758 39.000 0.057 0.000 1.136 129 F HN 0.249 nan 8.300 nan 0.000 0.447 130 I N 4.347 124.932 120.570 0.024 0.000 2.336 130 I HA 0.458 4.627 4.170 -0.001 0.000 0.292 130 I C -0.900 175.108 176.117 -0.182 0.000 0.991 130 I CA -0.730 60.550 61.300 -0.033 0.000 1.227 130 I CB 1.342 39.388 38.000 0.077 0.000 1.366 130 I HN 0.188 nan 8.210 nan 0.000 0.466 131 V N 5.185 124.809 119.914 -0.483 0.000 2.540 131 V HA 0.285 4.405 4.120 -0.001 0.000 0.302 131 V C -0.453 175.165 176.094 -0.794 0.000 1.035 131 V CA -0.819 61.054 62.300 -0.712 0.000 0.873 131 V CB 1.919 32.854 31.823 -1.480 0.000 0.992 131 V HN 0.798 nan 8.190 nan 0.000 0.428 132 D N 3.889 123.713 120.400 -0.960 0.000 2.451 132 D HA 0.407 5.047 4.640 -0.001 0.000 0.259 132 D C 1.088 176.835 176.300 -0.922 0.000 1.201 132 D CA -0.096 52.860 54.000 -1.741 0.000 1.028 132 D CB 1.284 41.087 40.800 -1.660 0.000 1.095 132 D HN 0.533 nan 8.370 nan 0.000 0.539 133 A N -0.435 121.864 122.820 -0.869 0.000 2.248 133 A HA -0.073 4.247 4.320 -0.001 0.000 0.210 133 A C 1.699 179.209 177.584 -0.123 0.000 1.174 133 A CA 0.595 52.497 52.037 -0.225 0.000 0.750 133 A CB -0.599 18.410 19.000 0.015 0.000 0.780 133 A HN 0.507 nan 8.150 nan 0.000 0.478 134 R N -1.611 118.775 120.500 -0.189 0.000 2.393 134 R HA 0.266 4.606 4.340 -0.001 0.000 0.244 134 R C 1.145 177.409 176.300 -0.060 0.000 0.920 134 R CA 0.497 56.545 56.100 -0.086 0.000 1.076 134 R CB 0.233 30.486 30.300 -0.078 0.000 1.119 134 R HN 0.583 nan 8.270 nan 0.000 0.524 135 G N 0.778 109.523 108.800 -0.092 0.000 2.157 135 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.248 135 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.248 135 G C 0.096 174.979 174.900 -0.028 0.000 0.979 135 G CA -0.033 45.069 45.100 0.005 0.000 0.650 135 G HN 0.123 nan 8.290 nan 0.000 0.529 136 V N 1.807 121.640 119.914 -0.135 0.000 2.481 136 V HA 0.495 4.614 4.120 -0.001 0.000 0.286 136 V C 1.203 177.223 176.094 -0.124 0.000 1.042 136 V CA -0.818 61.429 62.300 -0.087 0.000 0.928 136 V CB 1.705 33.469 31.823 -0.098 0.000 0.986 136 V HN 0.301 nan 8.190 nan 0.000 0.462 137 I N 5.580 126.149 120.570 -0.002 0.000 2.587 137 I HA 0.150 4.320 4.170 -0.001 0.000 0.284 137 I C 1.224 177.339 176.117 -0.004 0.000 1.134 137 I CA 0.038 61.367 61.300 0.049 0.000 1.410 137 I CB 0.400 38.515 38.000 0.192 0.000 1.392 137 I HN 0.606 nan 8.210 nan 0.000 0.545 138 R N 3.388 123.866 120.500 -0.037 0.000 2.279 138 R HA 0.315 4.655 4.340 -0.001 0.000 0.195 138 R C 0.146 176.458 176.300 0.020 0.000 0.905 138 R CA 0.408 56.498 56.100 -0.016 0.000 1.044 138 R CB 0.524 30.802 30.300 -0.037 0.000 1.056 138 R HN 0.599 nan 8.270 nan 0.000 0.535 142 Y N 1.665 122.018 120.300 0.087 0.000 2.555 142 Y HA 0.520 5.069 4.550 -0.000 0.000 0.326 142 Y C -0.427 175.528 175.900 0.092 0.000 0.984 142 Y CA -0.511 57.632 58.100 0.071 0.000 1.298 142 Y CB 1.037 39.504 38.460 0.012 0.000 1.094 142 Y HN 0.289 nan 8.280 nan 0.000 0.500 143 Y N 4.818 125.170 120.300 0.086 0.000 2.316 143 Y HA 0.371 4.921 4.550 -0.001 0.000 0.324 143 Y C -1.837 174.099 175.900 0.060 0.000 1.267 143 Y CA -2.280 55.862 58.100 0.070 0.000 1.311 143 Y CB 0.667 39.166 38.460 0.064 0.000 1.267 143 Y HN 0.339 nan 8.280 nan 0.000 0.516 147 L N 1.760 123.067 121.223 0.140 0.000 2.439 147 L HA 0.741 5.080 4.340 -0.001 0.000 0.270 147 L C -0.084 176.904 176.870 0.197 0.000 0.972 147 L CA -0.234 54.706 54.840 0.166 0.000 0.836 147 L CB 1.682 43.857 42.059 0.193 0.000 1.255 147 L HN 0.194 nan 8.230 nan 0.000 0.404 148 G N 3.885 112.761 108.800 0.126 0.000 2.503 148 G HA2 0.373 4.333 3.960 -0.001 0.000 0.257 148 G HA3 0.373 4.333 3.960 -0.001 0.000 0.257 148 G C -0.138 174.735 174.900 -0.044 0.000 1.214 148 G CA -0.463 44.668 45.100 0.053 0.000 0.839 148 G HN 0.716 nan 8.290 nan 0.000 0.559 149 R N -0.810 119.530 120.500 -0.266 0.000 2.649 149 R HA 0.293 4.632 4.340 -0.001 0.000 0.270 149 R C -0.347 175.749 176.300 -0.340 0.000 1.105 149 R CA -0.659 55.078 56.100 -0.606 0.000 1.193 149 R CB 0.612 30.509 30.300 -0.671 0.000 1.120 149 R HN 0.314 nan 8.270 nan 0.000 0.561 150 L N 2.645 123.690 121.223 -0.297 0.000 2.314 150 L HA 0.149 4.489 4.340 -0.001 0.000 0.275 150 L C 0.423 177.126 176.870 -0.277 0.000 1.068 150 L CA 0.196 54.922 54.840 -0.191 0.000 0.894 150 L CB 1.309 43.328 42.059 -0.067 0.000 1.275 150 L HN 0.535 nan 8.230 nan 0.000 0.432 151 V N 3.008 122.684 119.914 -0.398 0.000 2.490 151 V HA -0.189 3.931 4.120 -0.001 0.000 0.250 151 V C 1.635 177.530 176.094 -0.333 0.000 1.061 151 V CA 1.688 63.671 62.300 -0.529 0.000 1.064 151 V CB -0.610 30.732 31.823 -0.803 0.000 0.670 151 V HN 0.724 nan 8.190 nan 0.000 0.461 152 D N 0.066 120.312 120.400 -0.257 0.000 2.218 152 D HA -0.190 4.449 4.640 -0.001 0.000 0.204 152 D C 2.152 178.349 176.300 -0.172 0.000 0.976 152 D CA 1.409 55.274 54.000 -0.224 0.000 0.853 152 D CB 0.031 40.771 40.800 -0.099 0.000 0.939 152 D HN 0.577 nan 8.370 nan 0.000 0.481 153 E N 1.001 121.133 120.200 -0.113 0.000 2.208 153 E HA -0.083 4.266 4.350 -0.001 0.000 0.193 153 E C 2.043 178.609 176.600 -0.056 0.000 0.988 153 E CA 0.519 56.891 56.400 -0.046 0.000 0.828 153 E CB -0.276 29.422 29.700 -0.004 0.000 0.763 153 E HN 0.289 nan 8.360 nan 0.000 0.478 154 I N 0.082 120.600 120.570 -0.086 0.000 2.252 154 I HA -0.218 3.952 4.170 -0.001 0.000 0.245 154 I C 2.239 178.334 176.117 -0.037 0.000 1.102 154 I CA 0.724 62.028 61.300 0.006 0.000 1.385 154 I CB -0.239 37.822 38.000 0.101 0.000 1.064 154 I HN 0.146 nan 8.210 nan 0.000 0.414 155 L N 0.390 121.428 121.223 -0.309 0.000 2.042 155 L HA -0.227 4.113 4.340 -0.001 0.000 0.210 155 L C 2.813 179.422 176.870 -0.436 0.000 1.076 155 L CA 1.418 55.810 54.840 -0.745 0.000 0.749 155 L CB -0.527 40.571 42.059 -1.603 0.000 0.893 155 L HN 0.212 nan 8.230 nan 0.000 0.432 156 R N 0.432 120.823 120.500 -0.182 0.000 2.096 156 R HA -0.159 4.180 4.340 -0.001 0.000 0.235 156 R C 2.274 178.633 176.300 0.099 0.000 1.127 156 R CA 1.380 57.569 56.100 0.147 0.000 0.968 156 R CB -0.201 30.202 30.300 0.171 0.000 0.861 156 R HN 0.316 nan 8.270 nan 0.000 0.440 157 I N 0.008 120.599 120.570 0.035 0.000 2.163 157 I HA -0.263 3.906 4.170 -0.001 0.000 0.240 157 I C 2.271 178.404 176.117 0.027 0.000 1.081 157 I CA 1.030 62.360 61.300 0.050 0.000 1.353 157 I CB -0.193 37.840 38.000 0.056 0.000 1.054 157 I HN 0.010 nan 8.210 nan 0.000 0.407 158 V N 1.068 120.978 119.914 -0.007 0.000 2.287 158 V HA -0.311 3.808 4.120 -0.001 0.000 0.248 158 V C 2.538 178.496 176.094 -0.226 0.000 1.053 158 V CA 2.058 64.296 62.300 -0.104 0.000 1.027 158 V CB -0.693 31.083 31.823 -0.079 0.000 0.646 158 V HN 0.379 nan 8.190 nan 0.000 0.447 159 K N 1.385 121.718 120.400 -0.112 0.000 2.032 159 K HA -0.148 4.172 4.320 -0.001 0.000 0.209 159 K C 2.011 178.578 176.600 -0.054 0.000 1.048 159 K CA 2.148 58.409 56.287 -0.043 0.000 0.927 159 K CB -0.890 31.733 32.500 0.205 0.000 0.712 159 K HN 0.386 nan 8.250 nan 0.000 0.441 160 A N 0.216 123.033 122.820 -0.005 0.000 1.930 160 A HA -0.039 4.281 4.320 -0.001 0.000 0.217 160 A C 2.013 179.512 177.584 -0.141 0.000 1.175 160 A CA 1.190 53.157 52.037 -0.118 0.000 0.627 160 A CB -0.472 18.510 19.000 -0.029 0.000 0.815 160 A HN 0.282 nan 8.150 nan 0.000 0.443 161 L N 0.041 121.225 121.223 -0.066 0.000 2.027 161 L HA -0.102 4.238 4.340 -0.001 0.000 0.206 161 L C 2.304 179.171 176.870 -0.005 0.000 1.074 161 L CA 1.912 56.766 54.840 0.022 0.000 0.745 161 L CB -1.067 41.112 42.059 0.201 0.000 0.898 161 L HN 0.382 nan 8.230 nan 0.000 0.433 162 K N -0.848 119.437 120.400 -0.193 0.000 2.057 162 K HA -0.156 4.164 4.320 -0.001 0.000 0.207 162 K C 2.123 178.664 176.600 -0.099 0.000 1.049 162 K CA 0.953 57.122 56.287 -0.195 0.000 0.931 162 K CB -0.237 32.006 32.500 -0.428 0.000 0.714 162 K HN 0.219 nan 8.250 nan 0.000 0.440 163 L N 0.323 121.465 121.223 -0.135 0.000 2.012 163 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 163 L C 2.501 179.292 176.870 -0.132 0.000 1.073 163 L CA 1.737 56.497 54.840 -0.133 0.000 0.748 163 L CB -0.969 40.958 42.059 -0.220 0.000 0.891 163 L HN 0.408 nan 8.230 nan 0.000 0.431 164 G N -0.620 108.084 108.800 -0.160 0.000 2.440 164 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.218 164 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.218 164 G C 1.110 175.982 174.900 -0.047 0.000 1.154 164 G CA 0.884 45.907 45.100 -0.128 0.000 0.767 164 G HN 0.333 nan 8.290 nan 0.000 0.552 165 D N 0.564 120.966 120.400 0.003 0.000 2.117 165 D HA -0.099 4.540 4.640 -0.001 0.000 0.198 165 D C 2.933 179.252 176.300 0.031 0.000 0.982 165 D CA 1.558 55.587 54.000 0.048 0.000 0.828 165 D CB -0.308 40.572 40.800 0.132 0.000 0.967 165 D HN 0.470 nan 8.370 nan 0.000 0.464 166 S N -0.640 115.069 115.700 0.015 0.000 2.527 166 S HA -0.006 4.464 4.470 -0.001 0.000 0.222 166 S C 1.346 175.949 174.600 0.005 0.000 0.985 166 S CA 0.173 58.384 58.200 0.017 0.000 0.921 166 S CB 0.174 63.381 63.200 0.011 0.000 0.772 166 S HN 0.023 nan 8.310 nan 0.000 0.529 167 L N 1.010 122.225 121.223 -0.013 0.000 2.858 167 L HA 0.484 4.824 4.340 -0.001 0.000 0.251 167 L C 0.735 177.599 176.870 -0.009 0.000 1.149 167 L CA 0.090 54.924 54.840 -0.010 0.000 0.955 167 L CB -0.953 41.089 42.059 -0.030 0.000 1.289 167 L HN 0.373 nan 8.230 nan 0.000 0.542 168 K N 1.519 121.913 120.400 -0.010 0.000 3.419 168 K HA -0.206 4.114 4.320 -0.001 0.000 0.272 168 K C -0.569 176.010 176.600 -0.036 0.000 0.973 168 K CA 0.439 56.720 56.287 -0.011 0.000 0.749 168 K CB -0.358 32.146 32.500 0.007 0.000 1.403 168 K HN 0.113 nan 8.250 nan 0.000 0.456 169 R N -0.334 120.129 120.500 -0.062 0.000 2.771 169 R HA 0.595 4.934 4.340 -0.001 0.000 0.274 169 R C -0.618 175.613 176.300 -0.116 0.000 0.987 169 R CA -0.204 55.840 56.100 -0.093 0.000 0.908 169 R CB 1.876 32.111 30.300 -0.108 0.000 1.213 169 R HN 0.274 nan 8.270 nan 0.000 0.468 170 A N 1.304 124.050 122.820 -0.123 0.000 2.293 170 A HA 0.616 4.936 4.320 -0.001 0.000 0.302 170 A C -0.391 177.079 177.584 -0.190 0.000 1.119 170 A CA -0.546 51.413 52.037 -0.131 0.000 0.823 170 A CB 0.970 19.904 19.000 -0.110 0.000 1.097 170 A HN 0.323 nan 8.150 nan 0.000 0.491 171 V N 3.829 123.623 119.914 -0.200 0.000 2.370 171 V HA 0.391 4.511 4.120 -0.001 0.000 0.283 171 V C -1.794 174.230 176.094 -0.117 0.000 1.023 171 V CA -1.156 60.979 62.300 -0.274 0.000 0.857 171 V CB 1.153 32.783 31.823 -0.321 0.000 0.985 171 V HN 0.942 nan 8.190 nan 0.000 0.443 172 P HA 0.268 nan 4.420 nan 0.000 0.272 172 P C -0.239 177.106 177.300 0.076 0.000 1.240 172 P CA -0.254 62.847 63.100 0.001 0.000 0.791 172 P CB 0.867 32.577 31.700 0.017 0.000 0.978 173 A N 1.551 124.397 122.820 0.044 0.000 2.565 173 A HA 0.010 4.329 4.320 -0.001 0.000 0.237 173 A C 0.785 178.419 177.584 0.082 0.000 1.053 173 A CA 0.660 52.731 52.037 0.055 0.000 0.755 173 A CB -0.944 18.075 19.000 0.032 0.000 0.980 173 A HN 0.736 nan 8.150 nan 0.000 0.506 174 D N -0.746 119.706 120.400 0.086 0.000 3.012 174 D HA -0.181 4.458 4.640 -0.001 0.000 0.222 174 D C -0.211 176.136 176.300 0.078 0.000 1.167 174 D CA 1.555 55.592 54.000 0.062 0.000 0.854 174 D CB -1.848 38.962 40.800 0.016 0.000 1.107 174 D HN 0.790 nan 8.370 nan 0.000 0.421 175 W N 2.619 123.901 121.300 -0.030 0.000 2.209 175 W HA 0.196 4.856 4.660 -0.001 0.000 0.344 175 W C -1.486 175.017 176.519 -0.027 0.000 1.285 175 W CA -0.789 56.535 57.345 -0.034 0.000 1.267 175 W CB 0.492 29.934 29.460 -0.030 0.000 1.167 175 W HN -0.127 nan 8.180 nan 0.000 0.574 176 P HA 0.041 nan 4.420 nan 0.000 0.256 176 P C -0.485 176.403 177.300 -0.687 0.000 1.384 176 P CA 0.499 62.605 63.100 -1.658 0.000 0.879 176 P CB 0.228 30.863 31.700 -1.775 0.000 1.403 177 N N 0.803 119.281 118.700 -0.370 0.000 2.635 177 N HA 0.051 4.791 4.740 -0.001 0.000 0.307 177 N C 0.082 175.522 175.510 -0.118 0.000 1.433 177 N CA -0.141 52.784 53.050 -0.208 0.000 0.973 177 N CB -0.265 38.125 38.487 -0.161 0.000 1.304 177 N HN 0.264 nan 8.380 nan 0.000 0.507 178 N N 0.916 119.562 118.700 -0.090 0.000 2.492 178 N HA -0.019 4.721 4.740 -0.001 0.000 0.260 178 N C 0.452 175.924 175.510 -0.064 0.000 1.215 178 N CA 0.277 53.306 53.050 -0.035 0.000 0.923 178 N CB 1.166 39.658 38.487 0.008 0.000 1.092 178 N HN 0.129 nan 8.380 nan 0.000 0.448 179 E N 2.505 122.676 120.200 -0.048 0.000 2.285 179 E HA -0.009 4.341 4.350 -0.001 0.000 0.194 179 E C 1.324 177.879 176.600 -0.076 0.000 0.997 179 E CA 0.776 57.143 56.400 -0.055 0.000 0.845 179 E CB 0.246 29.925 29.700 -0.034 0.000 0.782 179 E HN 0.655 nan 8.360 nan 0.000 0.491 180 I N 0.351 120.864 120.570 -0.094 0.000 2.494 180 I HA -0.049 4.120 4.170 -0.001 0.000 0.250 180 I C 1.989 177.938 176.117 -0.280 0.000 1.112 180 I CA 0.844 62.053 61.300 -0.151 0.000 1.438 180 I CB 0.126 38.059 38.000 -0.112 0.000 1.111 180 I HN 0.125 nan 8.210 nan 0.000 0.431 181 I N -2.666 117.677 120.570 -0.377 0.000 4.225 181 I HA 0.539 4.708 4.170 -0.001 0.000 0.327 181 I C 1.144 177.027 176.117 -0.389 0.000 1.422 181 I CA 0.042 60.895 61.300 -0.746 0.000 1.150 181 I CB 0.243 37.409 38.000 -1.390 0.000 1.192 181 I HN 0.234 nan 8.210 nan 0.000 0.440 182 G N 3.894 112.587 108.800 -0.179 0.000 2.602 182 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.310 182 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.310 182 G C 0.669 175.522 174.900 -0.078 0.000 1.183 182 G CA 0.832 45.870 45.100 -0.104 0.000 0.979 182 G HN 0.775 nan 8.290 nan 0.000 0.545 183 E N 1.921 122.107 120.200 -0.023 0.000 2.437 183 E HA 0.402 4.751 4.350 -0.001 0.000 0.189 183 E C 1.181 178.087 176.600 0.510 0.000 1.054 183 E CA 0.323 56.764 56.400 0.067 0.000 0.874 183 E CB -0.098 29.574 29.700 -0.048 0.000 1.011 183 E HN 0.905 nan 8.360 nan 0.000 0.474 184 G N 1.361 110.373 108.800 0.353 0.000 2.594 184 G HA2 0.361 4.321 3.960 -0.001 0.000 0.243 184 G HA3 0.361 4.321 3.960 -0.001 0.000 0.243 184 G C -0.454 174.653 174.900 0.346 0.000 1.229 184 G CA -0.370 45.008 45.100 0.464 0.000 0.843 184 G HN 0.158 nan 8.290 nan 0.000 0.578 185 L N 0.290 121.686 121.223 0.289 0.000 2.341 185 L HA 0.490 4.830 4.340 -0.001 0.000 0.267 185 L C -0.147 176.784 176.870 0.101 0.000 1.009 185 L CA -0.924 53.944 54.840 0.047 0.000 0.819 185 L CB 2.297 44.309 42.059 -0.078 0.000 1.323 185 L HN 0.337 nan 8.230 nan 0.000 0.425 186 I N 1.639 122.195 120.570 -0.023 0.000 2.365 186 I HA 0.206 4.375 4.170 -0.001 0.000 0.291 186 I C -0.222 175.835 176.117 -0.099 0.000 1.004 186 I CA -0.654 60.618 61.300 -0.048 0.000 1.311 186 I CB 1.834 39.737 38.000 -0.161 0.000 1.401 186 I HN 0.179 nan 8.210 nan 0.000 0.491 187 V N 8.380 128.207 119.914 -0.146 0.000 2.488 187 V HA 0.156 4.275 4.120 -0.001 0.000 0.277 187 V C -2.038 173.981 176.094 -0.124 0.000 1.046 187 V CA -1.589 60.573 62.300 -0.230 0.000 0.986 187 V CB 0.489 32.000 31.823 -0.520 0.000 0.989 187 V HN 0.607 nan 8.190 nan 0.000 0.475 188 P HA 0.028 nan 4.420 nan 0.000 0.260 188 P C -2.224 175.090 177.300 0.023 0.000 1.172 188 P CA -0.401 62.684 63.100 -0.025 0.000 0.760 188 P CB -0.152 31.543 31.700 -0.007 0.000 0.773 189 P HA 0.130 nan 4.420 nan 0.000 0.269 189 P C -2.532 174.898 177.300 0.216 0.000 1.209 189 P CA -1.304 61.894 63.100 0.163 0.000 0.776 189 P CB -0.366 31.442 31.700 0.180 0.000 0.876 190 P HA 0.038 nan 4.420 nan 0.000 0.266 190 P C 0.859 178.320 177.300 0.268 0.000 1.195 190 P CA 0.377 63.640 63.100 0.272 0.000 0.768 190 P CB 0.045 31.944 31.700 0.332 0.000 0.838 191 T N -2.710 111.934 114.554 0.149 0.000 3.044 191 T HA 0.189 4.539 4.350 -0.001 0.000 0.260 191 T C 0.468 175.200 174.700 0.054 0.000 1.019 191 T CA -0.011 62.159 62.100 0.115 0.000 0.921 191 T CB -0.428 68.487 68.868 0.079 0.000 1.053 191 T HN 0.513 nan 8.240 nan 0.000 0.533 192 T N -1.900 112.663 114.554 0.016 0.000 2.906 192 T HA 0.514 4.864 4.350 -0.001 0.000 0.295 192 T C 0.674 175.311 174.700 -0.105 0.000 1.075 192 T CA -0.748 61.334 62.100 -0.031 0.000 1.005 192 T CB 2.606 71.464 68.868 -0.017 0.000 1.136 192 T HN 0.004 nan 8.240 nan 0.000 0.498 193 E N 0.217 120.340 120.200 -0.128 0.000 2.077 193 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 193 E C 1.041 177.550 176.600 -0.151 0.000 0.989 193 E CA 1.477 57.761 56.400 -0.193 0.000 0.800 193 E CB -0.013 29.600 29.700 -0.145 0.000 0.746 193 E HN 0.665 nan 8.360 nan 0.000 0.452 194 D N 0.124 120.473 120.400 -0.085 0.000 2.144 194 D HA -0.172 4.468 4.640 -0.001 0.000 0.200 194 D C 1.839 178.114 176.300 -0.042 0.000 0.978 194 D CA 0.799 54.765 54.000 -0.057 0.000 0.833 194 D CB -0.195 40.587 40.800 -0.031 0.000 0.961 194 D HN 0.275 nan 8.370 nan 0.000 0.470 195 Q N 0.165 119.947 119.800 -0.029 0.000 2.079 195 Q HA -0.093 4.246 4.340 -0.001 0.000 0.200 195 Q C 2.045 178.055 176.000 0.016 0.000 0.974 195 Q CA 1.350 57.161 55.803 0.013 0.000 0.840 195 Q CB 0.018 28.776 28.738 0.035 0.000 0.898 195 Q HN 0.197 nan 8.270 nan 0.000 0.430 196 A N 0.635 123.412 122.820 -0.072 0.000 1.902 196 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 196 A C 2.027 179.573 177.584 -0.064 0.000 1.181 196 A CA 1.578 53.550 52.037 -0.108 0.000 0.623 196 A CB -0.498 18.075 19.000 -0.713 0.000 0.818 196 A HN 0.302 nan 8.150 nan 0.000 0.443 197 R N -0.417 120.017 120.500 -0.110 0.000 2.073 197 R HA -0.062 4.277 4.340 -0.001 0.000 0.234 197 R C 2.336 178.638 176.300 0.004 0.000 1.134 197 R CA 1.584 57.651 56.100 -0.056 0.000 0.952 197 R CB -0.493 29.769 30.300 -0.063 0.000 0.850 197 R HN 0.446 nan 8.270 nan 0.000 0.433 198 A N 0.770 123.596 122.820 0.011 0.000 1.933 198 A HA -0.153 4.167 4.320 -0.001 0.000 0.218 198 A C 1.480 179.101 177.584 0.060 0.000 1.175 198 A CA 0.954 53.008 52.037 0.027 0.000 0.628 198 A CB -0.498 18.519 19.000 0.028 0.000 0.814 198 A HN 0.349 nan 8.150 nan 0.000 0.444 202 S N 0.737 116.437 115.700 -0.001 0.000 2.400 202 S HA -0.079 4.391 4.470 -0.001 0.000 0.232 202 S C 1.976 176.528 174.600 -0.079 0.000 1.025 202 S CA 1.408 59.584 58.200 -0.041 0.000 0.993 202 S CB -0.512 62.660 63.200 -0.047 0.000 0.808 202 S HN 0.579 nan 8.310 nan 0.000 0.478 203 G N 1.692 110.456 108.800 -0.059 0.000 2.212 203 G HA2 -0.401 3.558 3.960 -0.001 0.000 0.267 203 G HA3 -0.401 3.558 3.960 -0.001 0.000 0.267 203 G C 0.725 175.528 174.900 -0.162 0.000 1.002 203 G CA 0.900 45.953 45.100 -0.078 0.000 0.729 203 G HN 0.900 nan 8.290 nan 0.000 0.517 204 Q N -1.718 117.910 119.800 -0.287 0.000 2.354 204 Q HA 0.292 4.632 4.340 -0.001 0.000 0.203 204 Q C 0.772 176.404 176.000 -0.614 0.000 0.933 204 Q CA 0.455 55.960 55.803 -0.497 0.000 0.901 204 Q CB 0.177 28.485 28.738 -0.717 0.000 1.007 204 Q HN 0.610 nan 8.270 nan 0.000 0.495 205 Y N 0.420 120.672 120.300 -0.081 0.000 2.587 205 Y HA 0.486 5.036 4.550 -0.001 0.000 0.337 205 Y C 0.118 175.880 175.900 -0.229 0.000 1.065 205 Y CA -1.614 56.397 58.100 -0.147 0.000 1.126 205 Y CB 1.194 39.600 38.460 -0.089 0.000 1.279 205 Y HN -0.210 nan 8.280 nan 0.000 0.489 206 R N 0.922 121.266 120.500 -0.260 0.000 2.643 206 R HA 0.403 4.743 4.340 -0.001 0.000 0.270 206 R C -0.534 175.616 176.300 -0.251 0.000 1.061 206 R CA 0.067 55.890 56.100 -0.462 0.000 1.107 206 R CB 0.735 30.328 30.300 -1.179 0.000 0.999 206 R HN 0.658 nan 8.270 nan 0.000 0.460 207 S N 1.966 117.619 115.700 -0.077 0.000 2.537 207 S HA 0.291 4.761 4.470 -0.001 0.000 0.271 207 S C -0.687 173.884 174.600 -0.048 0.000 1.148 207 S CA -0.765 57.455 58.200 0.034 0.000 0.868 207 S CB 1.333 64.559 63.200 0.045 0.000 1.115 207 S HN 0.383 nan 8.310 nan 0.000 0.461 208 L N 2.468 123.576 121.223 -0.191 0.000 2.537 208 L HA 0.622 4.962 4.340 -0.001 0.000 0.224 208 L C 0.408 177.070 176.870 -0.347 0.000 1.065 208 L CA 1.229 55.857 54.840 -0.354 0.000 0.860 208 L CB -0.058 41.532 42.059 -0.782 0.000 1.086 208 L HN 0.878 nan 8.230 nan 0.000 0.482 209 D N -3.174 116.972 120.400 -0.423 0.000 2.779 209 D HA 0.047 4.687 4.640 -0.001 0.000 0.331 209 D C 0.353 176.452 176.300 -0.336 0.000 1.331 209 D CA -0.319 53.416 54.000 -0.441 0.000 0.866 209 D CB 0.089 40.402 40.800 -0.811 0.000 1.409 209 D HN -0.027 nan 8.370 nan 0.000 0.486 210 W N 0.860 122.106 121.300 -0.090 0.000 2.519 210 W HA 0.047 4.706 4.660 -0.001 0.000 0.266 210 W C 1.137 177.722 176.519 0.110 0.000 1.253 210 W CA 0.319 57.697 57.345 0.054 0.000 1.274 210 W CB -0.773 28.770 29.460 0.139 0.000 1.114 210 W HN 0.486 nan 8.180 nan 0.000 0.596 211 W N -1.370 119.642 121.300 -0.481 0.000 3.278 211 W HA 0.331 4.991 4.660 -0.000 0.000 0.308 211 W C -0.350 176.098 176.519 -0.119 0.000 1.253 211 W CA -0.833 56.278 57.345 -0.391 0.000 1.759 211 W CB -1.483 27.376 29.460 -1.002 0.000 1.093 211 W HN -0.176 nan 8.180 nan 0.000 0.648 212 F N 2.520 122.086 119.950 -0.639 0.000 2.449 212 F HA 0.465 4.991 4.527 -0.001 0.000 0.344 212 F C -0.690 175.002 175.800 -0.180 0.000 1.180 212 F CA -0.335 57.368 58.000 -0.495 0.000 1.209 212 F CB 0.147 38.532 39.000 -1.026 0.000 1.440 212 F HN -0.313 nan 8.300 nan 0.000 0.526 213 C N 3.874 123.321 119.300 0.244 0.000 2.529 213 C HA 0.646 5.106 4.460 -0.001 0.000 0.329 213 C C -0.826 174.334 174.990 0.284 0.000 1.194 213 C CA -0.588 58.572 59.018 0.236 0.000 1.779 213 C CB 1.356 29.102 27.740 0.010 0.000 2.322 213 C HN 0.879 nan 8.230 nan 0.000 0.500 214 W N 1.542 122.860 121.300 0.029 0.000 3.025 214 W HA 0.674 5.334 4.660 -0.001 0.000 0.343 214 W C -1.646 174.923 176.519 0.084 0.000 1.246 214 W CA -0.733 56.620 57.345 0.015 0.000 1.178 214 W CB 0.708 30.243 29.460 0.125 0.000 1.463 214 W HN 0.734 nan 8.180 nan 0.000 0.578 215 D N -0.573 119.997 120.400 0.284 0.000 3.057 215 D HA 0.477 5.117 4.640 -0.001 0.000 0.328 215 D C -0.616 175.855 176.300 0.286 0.000 1.317 215 D CA -0.308 53.752 54.000 0.101 0.000 0.973 215 D CB 0.986 41.872 40.800 0.144 0.000 1.424 215 D HN 0.303 nan 8.370 nan 0.000 0.569 216 T N -2.654 112.005 114.554 0.175 0.000 3.542 216 T HA 0.422 4.772 4.350 -0.001 0.000 0.276 216 T C -2.077 172.712 174.700 0.148 0.000 1.412 216 T CA -0.819 61.411 62.100 0.218 0.000 1.664 216 T CB 0.903 69.898 68.868 0.212 0.000 0.863 216 T HN 0.321 nan 8.240 nan 0.000 0.661 217 P HA 0.338 nan 4.420 nan 0.000 0.251 217 P C 0.609 177.962 177.300 0.088 0.000 1.223 217 P CA -0.121 63.034 63.100 0.091 0.000 0.796 217 P CB 0.118 31.862 31.700 0.074 0.000 1.068 218 A N 1.151 124.047 122.820 0.126 0.000 2.351 218 A HA 0.436 4.756 4.320 -0.001 0.000 0.257 218 A C 0.771 178.425 177.584 0.117 0.000 1.087 218 A CA -0.145 51.970 52.037 0.130 0.000 0.798 218 A CB 0.069 19.223 19.000 0.257 0.000 1.033 218 A HN 0.327 nan 8.150 nan 0.000 0.488 219 S N 0.987 116.738 115.700 0.086 0.000 2.603 219 S HA 0.227 4.697 4.470 -0.001 0.000 0.268 219 S C 1.159 175.794 174.600 0.058 0.000 1.317 219 S CA 0.048 58.284 58.200 0.060 0.000 1.012 219 S CB 0.808 64.032 63.200 0.039 0.000 0.926 219 S HN 0.825 nan 8.310 nan 0.000 0.539 220 R N 0.688 121.207 120.500 0.031 0.000 2.105 220 R HA -0.143 4.197 4.340 -0.001 0.000 0.239 220 R C 1.062 177.357 176.300 -0.009 0.000 1.135 220 R CA 2.022 58.127 56.100 0.008 0.000 0.967 220 R CB -0.623 29.674 30.300 -0.005 0.000 0.861 220 R HN 0.797 nan 8.270 nan 0.000 0.442 221 D N 0.748 121.145 120.400 -0.005 0.000 2.123 221 D HA -0.175 4.465 4.640 -0.001 0.000 0.196 221 D C 1.304 177.590 176.300 -0.024 0.000 0.992 221 D CA 1.279 55.265 54.000 -0.023 0.000 0.833 221 D CB -0.273 40.517 40.800 -0.017 0.000 0.954 221 D HN 0.354 nan 8.370 nan 0.000 0.455 222 D N 0.514 120.930 120.400 0.026 0.000 2.144 222 D HA -0.083 4.557 4.640 -0.001 0.000 0.200 222 D C 2.337 178.690 176.300 0.088 0.000 0.978 222 D CA 0.362 54.406 54.000 0.073 0.000 0.833 222 D CB -0.015 40.875 40.800 0.150 0.000 0.961 222 D HN 0.103 nan 8.370 nan 0.000 0.470 223 V N 1.182 121.127 119.914 0.053 0.000 2.379 223 V HA -0.169 3.950 4.120 -0.001 0.000 0.245 223 V C 2.222 178.178 176.094 -0.231 0.000 1.044 223 V CA 1.491 63.728 62.300 -0.105 0.000 1.036 223 V CB -0.335 31.439 31.823 -0.081 0.000 0.664 223 V HN 0.141 nan 8.190 nan 0.000 0.453 224 E N -0.572 119.529 120.200 -0.164 0.000 2.230 224 E HA -0.138 4.211 4.350 -0.001 0.000 0.192 224 E C 2.217 178.660 176.600 -0.262 0.000 0.987 224 E CA 0.471 56.752 56.400 -0.198 0.000 0.841 224 E CB 0.043 29.662 29.700 -0.134 0.000 0.783 224 E HN 0.609 nan 8.360 nan 0.000 0.481 225 E N 0.640 120.685 120.200 -0.259 0.000 2.051 225 E HA -0.190 4.159 4.350 -0.001 0.000 0.192 225 E C 2.080 178.213 176.600 -0.777 0.000 0.991 225 E CA 0.942 57.092 56.400 -0.417 0.000 0.799 225 E CB -0.023 29.519 29.700 -0.262 0.000 0.748 225 E HN 0.186 nan 8.360 nan 0.000 0.449 226 A N 1.216 123.728 122.820 -0.514 0.000 1.933 226 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 226 A C 2.093 179.400 177.584 -0.461 0.000 1.175 226 A CA 1.505 53.246 52.037 -0.493 0.000 0.628 226 A CB -0.445 18.480 19.000 -0.125 0.000 0.814 226 A HN 0.109 nan 8.150 nan 0.000 0.444 227 R N -0.527 119.725 120.500 -0.414 0.000 2.148 227 R HA -0.071 4.268 4.340 -0.001 0.000 0.223 227 R C 2.362 178.506 176.300 -0.259 0.000 1.088 227 R CA 1.223 57.137 56.100 -0.311 0.000 0.985 227 R CB -0.243 29.883 30.300 -0.290 0.000 0.880 227 R HN 0.567 nan 8.270 nan 0.000 0.451 228 R N -0.322 119.977 120.500 -0.334 0.000 2.096 228 R HA -0.177 4.163 4.340 -0.001 0.000 0.235 228 R C 1.589 177.793 176.300 -0.160 0.000 1.127 228 R CA 1.757 57.708 56.100 -0.248 0.000 0.968 228 R CB -0.350 29.776 30.300 -0.290 0.000 0.861 228 R HN 0.388 nan 8.270 nan 0.000 0.440 229 Y N 0.431 120.661 120.300 -0.116 0.000 2.181 229 Y HA -0.218 4.332 4.550 -0.001 0.000 0.288 229 Y C 2.277 178.114 175.900 -0.104 0.000 1.146 229 Y CA 0.679 58.706 58.100 -0.122 0.000 1.164 229 Y CB -0.137 38.242 38.460 -0.136 0.000 0.982 229 Y HN 0.047 nan 8.280 nan 0.000 0.515 230 L N -0.329 120.916 121.223 0.037 0.000 2.072 230 L HA -0.159 4.180 4.340 -0.001 0.000 0.205 230 L C 2.570 179.422 176.870 -0.028 0.000 1.079 230 L CA 1.080 55.917 54.840 -0.004 0.000 0.752 230 L CB -0.499 41.534 42.059 -0.043 0.000 0.906 230 L HN 0.158 nan 8.230 nan 0.000 0.436 231 R N -0.097 120.371 120.500 -0.053 0.000 2.091 231 R HA -0.204 4.135 4.340 -0.001 0.000 0.238 231 R C 2.417 178.697 176.300 -0.033 0.000 1.136 231 R CA 1.534 57.603 56.100 -0.052 0.000 0.959 231 R CB -0.334 29.924 30.300 -0.070 0.000 0.856 231 R HN 0.303 nan 8.270 nan 0.000 0.437 232 R N 0.568 121.054 120.500 -0.023 0.000 2.075 232 R HA -0.086 4.254 4.340 -0.001 0.000 0.232 232 R C 2.177 178.467 176.300 -0.017 0.000 1.126 232 R CA 1.420 57.511 56.100 -0.015 0.000 0.963 232 R CB -0.232 30.067 30.300 -0.001 0.000 0.858 232 R HN 0.199 nan 8.270 nan 0.000 0.435 233 A N 0.657 123.467 122.820 -0.016 0.000 1.940 233 A HA -0.119 4.201 4.320 -0.001 0.000 0.219 233 A C 2.237 179.810 177.584 -0.018 0.000 1.176 233 A CA 1.768 53.791 52.037 -0.024 0.000 0.631 233 A CB -0.661 18.325 19.000 -0.024 0.000 0.814 233 A HN 0.540 nan 8.150 nan 0.000 0.446 234 A N -0.940 121.870 122.820 -0.018 0.000 2.169 234 A HA 0.136 4.455 4.320 -0.001 0.000 0.212 234 A C 0.996 178.572 177.584 -0.013 0.000 1.153 234 A CA 0.460 52.487 52.037 -0.016 0.000 0.756 234 A CB -0.191 18.796 19.000 -0.021 0.000 0.813 234 A HN 0.603 nan 8.150 nan 0.000 0.471 235 E N 1.041 121.232 120.200 -0.014 0.000 2.259 235 E HA 0.169 4.519 4.350 -0.001 0.000 0.281 235 E C -0.248 176.350 176.600 -0.003 0.000 1.027 235 E CA -0.587 55.806 56.400 -0.011 0.000 0.838 235 E CB 0.499 30.191 29.700 -0.014 0.000 1.066 235 E HN 0.201 nan 8.360 nan 0.000 0.401 236 K N 5.726 126.126 120.400 0.001 0.000 2.378 236 K HA 0.159 4.479 4.320 -0.001 0.000 0.288 236 K C -2.265 174.341 176.600 0.010 0.000 1.057 236 K CA -1.445 54.847 56.287 0.009 0.000 0.971 236 K CB 0.382 32.888 32.500 0.011 0.000 0.975 236 K HN 0.340 nan 8.250 nan 0.000 0.475 237 P HA -0.083 nan 4.420 nan 0.000 0.261 237 P C 0.058 177.367 177.300 0.014 0.000 1.173 237 P CA 0.090 63.200 63.100 0.016 0.000 0.760 237 P CB 0.837 32.554 31.700 0.029 0.000 0.783 238 A N 4.047 126.870 122.820 0.005 0.000 1.859 238 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 238 A C 0.992 178.575 177.584 -0.003 0.000 1.198 238 A CA 1.627 53.664 52.037 -0.000 0.000 0.629 238 A CB -0.518 18.478 19.000 -0.005 0.000 0.830 238 A HN 0.595 nan 8.150 nan 0.000 0.446 239 K N -0.874 119.522 120.400 -0.006 0.000 2.422 239 K HA 0.619 4.939 4.320 -0.001 0.000 0.251 239 K C -1.319 175.276 176.600 -0.007 0.000 0.933 239 K CA -0.699 55.575 56.287 -0.021 0.000 0.798 239 K CB 1.236 33.716 32.500 -0.035 0.000 1.238 239 K HN 0.256 nan 8.250 nan 0.000 0.428 240 L N 5.292 126.507 121.223 -0.013 0.000 2.375 240 L HA 0.256 4.596 4.340 -0.001 0.000 0.271 240 L C 1.274 178.153 176.870 0.016 0.000 1.107 240 L CA -0.635 54.240 54.840 0.059 0.000 0.806 240 L CB 0.923 43.120 42.059 0.231 0.000 1.146 240 L HN 0.733 nan 8.230 nan 0.000 0.447 241 L N 1.698 122.968 121.223 0.079 0.000 2.275 241 L HA -0.220 4.120 4.340 -0.001 0.000 0.215 241 L C 2.219 179.142 176.870 0.088 0.000 1.119 241 L CA 1.037 55.911 54.840 0.058 0.000 0.790 241 L CB -0.494 41.611 42.059 0.076 0.000 0.919 241 L HN 0.750 nan 8.230 nan 0.000 0.443 242 Y N 0.687 121.013 120.300 0.043 0.000 2.293 242 Y HA -0.173 4.377 4.550 -0.000 0.000 0.291 242 Y C 2.116 178.038 175.900 0.036 0.000 1.137 242 Y CA 1.058 59.189 58.100 0.052 0.000 1.202 242 Y CB -0.669 37.828 38.460 0.062 0.000 0.990 242 Y HN 0.204 nan 8.280 nan 0.000 0.537 243 E N 0.928 120.685 120.200 -0.738 0.000 2.047 243 E HA -0.186 4.164 4.350 -0.001 0.000 0.191 243 E C 1.702 178.157 176.600 -0.243 0.000 0.987 243 E CA 1.623 57.614 56.400 -0.682 0.000 0.799 243 E CB -0.267 29.037 29.700 -0.660 0.000 0.752 243 E HN 0.780 nan 8.360 nan 0.000 0.449 244 E N 1.468 121.575 120.200 -0.156 0.000 2.435 244 E HA 0.124 4.474 4.350 -0.001 0.000 0.195 244 E C 0.801 177.367 176.600 -0.058 0.000 1.029 244 E CA 0.240 56.586 56.400 -0.090 0.000 0.865 244 E CB 0.062 29.719 29.700 -0.071 0.000 0.833 244 E HN 0.177 nan 8.360 nan 0.000 0.510 245 A N 0.000 122.803 122.820 -0.028 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 245 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 245 A CB 0.000 19.041 19.000 0.068 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486