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 2eyi_1_A DATA FIRST_RESID 26 DATA SEQUENCE AGHMEKQQRK TFTAWCNSHL RKAGTQIENI EEDFRDGLKL MLLLEVISGE DATA SEQUENCE RLAKPERGKM RVHKISNVNK ALDFIASKGV KLVSIGAEEI VDGNVKMTLG DATA SEQUENCE MIWTIILRFA IQDISVEETS AKEGLLLWCQ RKTAPYKNVN IQNFHISWKD DATA SEQUENCE GLGFCALIHR HRPELIDYGK LRKDDPLTNL NTAFDVAEKY LDIPKMLDAE DATA SEQUENCE DIVGTARPDE KAIMTYVSSF YHAFSGAQEF LEPG 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 26 A HA 0.000 nan 4.320 nan 0.000 0.244 26 A C 0.000 177.523 177.584 -0.102 0.000 1.274 26 A CA 0.000 52.000 52.037 -0.061 0.000 0.836 26 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 27 G N -1.479 107.248 108.800 -0.121 0.000 3.247 27 G HA2 0.468 4.409 3.960 -0.031 0.000 0.226 27 G HA3 0.468 4.409 3.960 -0.031 0.000 0.226 27 G C 0.451 175.227 174.900 -0.206 0.000 1.220 27 G CA 0.018 44.986 45.100 -0.220 0.000 0.875 27 G HN 0.134 nan 8.290 nan 0.000 0.606 28 H N -0.535 118.510 119.070 -0.042 0.000 2.395 28 H HA 0.003 4.540 4.556 -0.032 0.000 0.299 28 H C 2.373 177.656 175.328 -0.074 0.000 1.070 28 H CA 1.431 57.449 56.048 -0.049 0.000 1.356 28 H CB -0.114 29.626 29.762 -0.037 0.000 1.401 28 H HN 0.319 nan 8.280 nan 0.000 0.524 29 M N 0.801 120.418 119.600 0.027 0.000 2.065 29 M HA -0.195 4.266 4.480 -0.031 0.000 0.259 29 M C 2.388 178.624 176.300 -0.107 0.000 1.069 29 M CA 1.901 57.170 55.300 -0.052 0.000 1.110 29 M CB 0.025 32.590 32.600 -0.060 0.000 1.328 29 M HN 0.203 nan 8.290 nan 0.000 0.405 30 E N 0.182 120.328 120.200 -0.089 0.000 2.077 30 E HA -0.289 4.042 4.350 -0.031 0.000 0.193 30 E C 2.014 178.549 176.600 -0.109 0.000 0.989 30 E CA 1.685 58.025 56.400 -0.100 0.000 0.800 30 E CB -0.146 29.515 29.700 -0.065 0.000 0.746 30 E HN 0.513 nan 8.360 nan 0.000 0.452 31 K N 0.079 120.434 120.400 -0.074 0.000 2.057 31 K HA -0.214 4.087 4.320 -0.031 0.000 0.207 31 K C 2.278 178.823 176.600 -0.092 0.000 1.049 31 K CA 1.766 58.018 56.287 -0.058 0.000 0.931 31 K CB 0.018 32.514 32.500 -0.008 0.000 0.714 31 K HN 0.207 nan 8.250 nan 0.000 0.440 32 Q N 0.017 119.753 119.800 -0.107 0.000 2.119 32 Q HA -0.173 4.148 4.340 -0.031 0.000 0.201 32 Q C 2.212 178.036 176.000 -0.293 0.000 0.972 32 Q CA 1.398 57.109 55.803 -0.154 0.000 0.847 32 Q CB 0.032 28.695 28.738 -0.125 0.000 0.903 32 Q HN 0.474 nan 8.270 nan 0.000 0.433 33 Q N 0.283 119.828 119.800 -0.425 0.000 2.119 33 Q HA -0.129 4.193 4.340 -0.031 0.000 0.201 33 Q C 2.133 177.751 176.000 -0.637 0.000 0.972 33 Q CA 0.819 56.092 55.803 -0.884 0.000 0.847 33 Q CB -0.096 28.083 28.738 -0.932 0.000 0.903 33 Q HN 0.222 nan 8.270 nan 0.000 0.433 34 R N 1.329 121.659 120.500 -0.283 0.000 2.083 34 R HA -0.195 4.127 4.340 -0.031 0.000 0.237 34 R C 2.199 178.466 176.300 -0.056 0.000 1.137 34 R CA 1.749 57.791 56.100 -0.098 0.000 0.951 34 R CB -0.046 30.222 30.300 -0.053 0.000 0.851 34 R HN 0.046 nan 8.270 nan 0.000 0.434 35 K N -0.615 119.730 120.400 -0.092 0.000 2.001 35 K HA -0.099 4.202 4.320 -0.031 0.000 0.208 35 K C 1.809 178.399 176.600 -0.017 0.000 1.048 35 K CA 2.024 58.279 56.287 -0.053 0.000 0.932 35 K CB -0.105 32.349 32.500 -0.076 0.000 0.715 35 K HN 0.150 nan 8.250 nan 0.000 0.437 36 T N 1.001 115.514 114.554 -0.068 0.000 2.777 36 T HA -0.077 4.255 4.350 -0.031 0.000 0.266 36 T C 1.573 176.472 174.700 0.331 0.000 1.040 36 T CA 1.118 63.252 62.100 0.056 0.000 1.141 36 T CB -0.235 68.625 68.868 -0.013 0.000 0.868 36 T HN 0.116 nan 8.240 nan 0.000 0.444 37 F N 1.973 121.996 119.950 0.121 0.000 2.186 37 F HA -0.027 4.478 4.527 -0.037 0.000 0.299 37 F C 2.763 178.728 175.800 0.276 0.000 1.090 37 F CA 0.456 58.581 58.000 0.208 0.000 1.307 37 F CB -1.855 37.242 39.000 0.161 0.000 1.019 37 F HN 0.144 nan 8.300 nan 0.000 0.489 38 T N 0.285 115.054 114.554 0.359 0.000 2.708 38 T HA -0.132 4.199 4.350 -0.031 0.000 0.266 38 T C 2.335 177.169 174.700 0.224 0.000 1.037 38 T CA 1.478 63.725 62.100 0.246 0.000 1.146 38 T CB -0.613 68.329 68.868 0.123 0.000 0.865 38 T HN 0.240 nan 8.240 nan 0.000 0.435 39 A N 0.387 123.327 122.820 0.200 0.000 1.908 39 A HA -0.131 4.170 4.320 -0.031 0.000 0.218 39 A C 2.067 179.780 177.584 0.215 0.000 1.181 39 A CA 1.666 53.796 52.037 0.154 0.000 0.627 39 A CB -1.195 17.871 19.000 0.109 0.000 0.818 39 A HN 0.704 nan 8.150 nan 0.000 0.445 40 W N 0.144 121.537 121.300 0.154 0.000 2.355 40 W HA -0.239 4.406 4.660 -0.025 0.000 0.309 40 W C 2.404 179.040 176.519 0.195 0.000 1.206 40 W CA 1.972 59.421 57.345 0.173 0.000 1.284 40 W CB -0.670 28.931 29.460 0.235 0.000 1.145 40 W HN 0.367 nan 8.180 nan 0.000 0.502 41 C N 0.805 120.385 119.300 0.467 0.000 2.413 41 C HA -0.219 4.222 4.460 -0.031 0.000 0.276 41 C C 2.439 177.480 174.990 0.085 0.000 1.248 41 C CA 1.530 60.729 59.018 0.301 0.000 1.742 41 C CB -1.543 26.471 27.740 0.457 0.000 2.017 41 C HN 0.414 nan 8.230 nan 0.000 0.481 42 N N 1.036 119.776 118.700 0.067 0.000 2.331 42 N HA -0.085 4.636 4.740 -0.031 0.000 0.180 42 N C 1.950 177.402 175.510 -0.097 0.000 1.019 42 N CA 1.563 54.608 53.050 -0.008 0.000 0.881 42 N CB -0.442 38.045 38.487 0.001 0.000 0.972 42 N HN 0.695 nan 8.380 nan 0.000 0.435 43 S N -0.734 114.858 115.700 -0.179 0.000 2.447 43 S HA -0.092 4.359 4.470 -0.031 0.000 0.233 43 S C 1.534 175.856 174.600 -0.462 0.000 1.006 43 S CA 0.950 58.959 58.200 -0.318 0.000 0.957 43 S CB -0.284 62.676 63.200 -0.399 0.000 0.773 43 S HN 0.434 nan 8.310 nan 0.000 0.507 44 H N 0.491 119.355 119.070 -0.342 0.000 2.406 44 H HA 0.406 4.942 4.556 -0.033 0.000 0.304 44 H C 1.913 177.117 175.328 -0.206 0.000 1.042 44 H CA 0.850 56.696 56.048 -0.336 0.000 1.360 44 H CB -0.094 29.370 29.762 -0.496 0.000 1.448 44 H HN 0.191 nan 8.280 nan 0.000 0.553 45 L N 1.376 122.582 121.223 -0.028 0.000 2.261 45 L HA -0.176 4.145 4.340 -0.031 0.000 0.216 45 L C 2.340 179.182 176.870 -0.046 0.000 1.114 45 L CA 1.136 55.962 54.840 -0.024 0.000 0.777 45 L CB -0.283 41.780 42.059 0.007 0.000 0.910 45 L HN 0.398 nan 8.230 nan 0.000 0.440 46 R N 0.502 120.961 120.500 -0.069 0.000 2.193 46 R HA -0.170 4.151 4.340 -0.031 0.000 0.229 46 R C 1.697 177.956 176.300 -0.069 0.000 1.110 46 R CA 1.148 57.206 56.100 -0.071 0.000 0.988 46 R CB -0.416 29.831 30.300 -0.087 0.000 0.871 46 R HN 0.303 nan 8.270 nan 0.000 0.458 47 K N 0.375 120.731 120.400 -0.075 0.000 2.459 47 K HA 0.124 4.425 4.320 -0.031 0.000 0.193 47 K C 1.230 177.797 176.600 -0.055 0.000 1.030 47 K CA 0.721 56.967 56.287 -0.068 0.000 1.026 47 K CB 0.532 32.988 32.500 -0.073 0.000 0.809 47 K HN 0.287 nan 8.250 nan 0.000 0.504 48 A N 0.455 123.245 122.820 -0.050 0.000 2.465 48 A HA 0.325 4.626 4.320 -0.031 0.000 0.255 48 A C 0.986 178.547 177.584 -0.039 0.000 1.274 48 A CA 0.280 52.290 52.037 -0.045 0.000 0.920 48 A CB 0.070 19.044 19.000 -0.044 0.000 1.033 48 A HN 0.265 nan 8.150 nan 0.000 0.516 49 G N -0.607 108.169 108.800 -0.040 0.000 2.246 49 G HA2 -0.102 3.839 3.960 -0.031 0.000 0.273 49 G HA3 -0.102 3.839 3.960 -0.031 0.000 0.273 49 G C 0.184 175.064 174.900 -0.032 0.000 1.055 49 G CA 0.907 45.986 45.100 -0.036 0.000 0.851 49 G HN 1.339 nan 8.290 nan 0.000 0.500 50 T N -1.482 113.052 114.554 -0.033 0.000 2.769 50 T HA 0.666 4.998 4.350 -0.031 0.000 0.306 50 T C -1.533 173.148 174.700 -0.031 0.000 1.400 50 T CA -0.350 61.732 62.100 -0.030 0.000 1.007 50 T CB 1.894 70.749 68.868 -0.023 0.000 1.392 50 T HN 0.343 nan 8.240 nan 0.000 0.500 51 Q N 1.171 120.950 119.800 -0.036 0.000 2.482 51 Q HA 0.517 4.838 4.340 -0.031 0.000 0.286 51 Q C -0.889 175.072 176.000 -0.064 0.000 1.007 51 Q CA -0.723 55.056 55.803 -0.041 0.000 0.801 51 Q CB 2.437 31.151 28.738 -0.039 0.000 1.455 51 Q HN 0.897 nan 8.270 nan 0.000 0.398 52 I N -2.132 118.388 120.570 -0.085 0.000 2.707 52 I HA 0.480 4.632 4.170 -0.031 0.000 0.309 52 I C 0.774 176.831 176.117 -0.100 0.000 1.001 52 I CA -0.548 60.664 61.300 -0.147 0.000 1.129 52 I CB 1.472 39.299 38.000 -0.288 0.000 1.308 52 I HN 0.750 nan 8.210 nan 0.000 0.466 53 E N 2.028 122.167 120.200 -0.102 0.000 2.572 53 E HA 0.209 4.540 4.350 -0.031 0.000 0.220 53 E C -0.443 176.120 176.600 -0.062 0.000 0.945 53 E CA -0.270 56.091 56.400 -0.066 0.000 1.070 53 E CB 0.502 30.171 29.700 -0.053 0.000 1.090 53 E HN 0.667 nan 8.360 nan 0.000 0.506 54 N N 1.039 119.685 118.700 -0.090 0.000 2.655 54 N HA 0.105 4.826 4.740 -0.031 0.000 0.277 54 N C -0.399 175.049 175.510 -0.103 0.000 1.177 54 N CA -0.356 52.653 53.050 -0.068 0.000 0.882 54 N CB 1.410 39.865 38.487 -0.053 0.000 1.481 54 N HN 0.192 nan 8.380 nan 0.000 0.547 55 I N 2.347 122.882 120.570 -0.058 0.000 2.567 55 I HA -0.157 3.995 4.170 -0.031 0.000 0.257 55 I C 1.543 177.680 176.117 0.033 0.000 1.184 55 I CA 1.322 62.598 61.300 -0.039 0.000 1.451 55 I CB 0.378 38.449 38.000 0.119 0.000 1.089 55 I HN 0.626 nan 8.210 nan 0.000 0.441 56 E N -0.462 119.755 120.200 0.029 0.000 2.444 56 E HA -0.014 4.317 4.350 -0.031 0.000 0.191 56 E C 0.843 177.462 176.600 0.032 0.000 1.041 56 E CA 0.053 56.487 56.400 0.057 0.000 0.883 56 E CB 0.273 30.002 29.700 0.048 0.000 1.024 56 E HN 0.466 nan 8.360 nan 0.000 0.470 57 E N 0.545 120.738 120.200 -0.012 0.000 2.571 57 E HA -0.006 4.325 4.350 -0.031 0.000 0.204 57 E C 0.695 177.266 176.600 -0.048 0.000 0.851 57 E CA 0.158 56.547 56.400 -0.018 0.000 1.358 57 E CB 0.084 29.767 29.700 -0.029 0.000 1.327 57 E HN 0.193 nan 8.360 nan 0.000 0.665 58 D N 0.259 120.565 120.400 -0.157 0.000 2.378 58 D HA 0.009 4.630 4.640 -0.031 0.000 0.227 58 D C 0.890 177.054 176.300 -0.226 0.000 1.012 58 D CA 0.515 54.375 54.000 -0.234 0.000 0.905 58 D CB -0.140 40.454 40.800 -0.343 0.000 0.895 58 D HN 0.183 nan 8.370 nan 0.000 0.532 59 F N -0.269 119.700 119.950 0.032 0.000 2.682 59 F HA 0.238 4.754 4.527 -0.018 0.000 0.308 59 F C 2.056 177.873 175.800 0.028 0.000 1.093 59 F CA -0.550 57.469 58.000 0.031 0.000 1.244 59 F CB 0.546 39.572 39.000 0.044 0.000 1.052 59 F HN -0.243 nan 8.300 nan 0.000 0.573 60 R N 0.886 121.492 120.500 0.177 0.000 2.105 60 R HA -0.190 4.132 4.340 -0.031 0.000 0.239 60 R C 1.343 177.700 176.300 0.095 0.000 1.135 60 R CA 1.875 58.044 56.100 0.116 0.000 0.967 60 R CB -0.501 29.841 30.300 0.071 0.000 0.861 60 R HN 0.339 nan 8.270 nan 0.000 0.442 61 D N -1.528 118.926 120.400 0.090 0.000 2.339 61 D HA 0.062 4.683 4.640 -0.031 0.000 0.217 61 D C 1.205 177.554 176.300 0.081 0.000 1.050 61 D CA 0.749 54.794 54.000 0.075 0.000 0.856 61 D CB 0.276 41.111 40.800 0.059 0.000 0.922 61 D HN 0.269 nan 8.370 nan 0.000 0.518 62 G N 0.642 109.508 108.800 0.109 0.000 2.284 62 G HA2 -0.398 3.543 3.960 -0.031 0.000 0.261 62 G HA3 -0.398 3.543 3.960 -0.031 0.000 0.261 62 G C 1.122 176.069 174.900 0.079 0.000 0.997 62 G CA 0.613 45.767 45.100 0.090 0.000 0.621 62 G HN 0.419 nan 8.290 nan 0.000 0.534 63 L N -0.087 121.182 121.223 0.076 0.000 1.989 63 L HA -0.067 4.254 4.340 -0.031 0.000 0.211 63 L C 2.931 179.843 176.870 0.070 0.000 1.071 63 L CA 2.312 57.182 54.840 0.050 0.000 0.749 63 L CB -0.516 41.565 42.059 0.036 0.000 0.890 63 L HN 0.255 nan 8.230 nan 0.000 0.431 64 K N -0.406 120.076 120.400 0.137 0.000 2.288 64 K HA -0.148 4.154 4.320 -0.031 0.000 0.201 64 K C 1.944 178.713 176.600 0.283 0.000 1.048 64 K CA 0.704 57.105 56.287 0.190 0.000 0.956 64 K CB -0.098 32.507 32.500 0.175 0.000 0.746 64 K HN 0.091 nan 8.250 nan 0.000 0.461 65 L N 0.967 122.344 121.223 0.256 0.000 2.056 65 L HA -0.084 4.237 4.340 -0.031 0.000 0.207 65 L C 1.963 178.783 176.870 -0.083 0.000 1.078 65 L CA 1.619 56.423 54.840 -0.060 0.000 0.749 65 L CB -0.203 41.760 42.059 -0.160 0.000 0.901 65 L HN 0.135 nan 8.230 nan 0.000 0.433 66 M N -1.524 118.046 119.600 -0.050 0.000 2.175 66 M HA -0.170 4.291 4.480 -0.031 0.000 0.264 66 M C 2.085 178.305 176.300 -0.134 0.000 1.063 66 M CA 1.405 56.637 55.300 -0.114 0.000 1.119 66 M CB -0.444 32.099 32.600 -0.095 0.000 1.377 66 M HN 0.340 nan 8.290 nan 0.000 0.415 67 L N 0.644 121.827 121.223 -0.067 0.000 2.046 67 L HA -0.140 4.181 4.340 -0.031 0.000 0.208 67 L C 2.169 178.984 176.870 -0.091 0.000 1.077 67 L CA 1.548 56.346 54.840 -0.071 0.000 0.747 67 L CB -0.769 41.276 42.059 -0.023 0.000 0.896 67 L HN 0.229 nan 8.230 nan 0.000 0.432 68 L N -0.915 120.272 121.223 -0.059 0.000 2.046 68 L HA -0.185 4.136 4.340 -0.031 0.000 0.208 68 L C 2.244 178.984 176.870 -0.216 0.000 1.077 68 L CA 1.825 56.606 54.840 -0.098 0.000 0.747 68 L CB -0.590 41.449 42.059 -0.033 0.000 0.896 68 L HN 0.287 nan 8.230 nan 0.000 0.432 69 L N -0.779 120.310 121.223 -0.224 0.000 2.141 69 L HA -0.159 4.163 4.340 -0.031 0.000 0.209 69 L C 2.488 179.176 176.870 -0.303 0.000 1.094 69 L CA 1.233 55.907 54.840 -0.277 0.000 0.763 69 L CB -0.616 41.321 42.059 -0.202 0.000 0.908 69 L HN 0.359 nan 8.230 nan 0.000 0.437 70 E N -0.345 119.683 120.200 -0.286 0.000 2.106 70 E HA -0.157 4.174 4.350 -0.031 0.000 0.192 70 E C 2.285 178.781 176.600 -0.174 0.000 0.984 70 E CA 1.060 57.315 56.400 -0.242 0.000 0.806 70 E CB -0.002 29.576 29.700 -0.203 0.000 0.750 70 E HN 0.285 nan 8.360 nan 0.000 0.458 71 V N 2.332 122.138 119.914 -0.180 0.000 2.270 71 V HA -0.221 3.880 4.120 -0.031 0.000 0.245 71 V C 2.445 178.420 176.094 -0.198 0.000 1.043 71 V CA 1.810 64.018 62.300 -0.154 0.000 1.014 71 V CB -0.545 31.200 31.823 -0.129 0.000 0.645 71 V HN 0.373 nan 8.190 nan 0.000 0.447 72 I N -0.101 120.257 120.570 -0.353 0.000 2.830 72 I HA -0.062 4.089 4.170 -0.031 0.000 0.263 72 I C 2.192 178.137 176.117 -0.287 0.000 1.230 72 I CA 1.703 62.731 61.300 -0.453 0.000 1.480 72 I CB -0.417 37.109 38.000 -0.790 0.000 1.095 72 I HN 0.399 nan 8.210 nan 0.000 0.455 73 S N 0.372 115.956 115.700 -0.194 0.000 2.497 73 S HA 0.359 4.810 4.470 -0.031 0.000 0.221 73 S C 1.783 176.431 174.600 0.080 0.000 1.037 73 S CA 0.426 58.672 58.200 0.076 0.000 0.920 73 S CB 0.242 63.622 63.200 0.301 0.000 0.800 73 S HN 0.741 nan 8.310 nan 0.000 0.505 74 G N 0.912 109.711 108.800 -0.002 0.000 2.143 74 G HA2 -0.221 3.720 3.960 -0.031 0.000 0.249 74 G HA3 -0.221 3.720 3.960 -0.031 0.000 0.249 74 G C -0.233 174.675 174.900 0.012 0.000 0.981 74 G CA 0.414 45.515 45.100 0.002 0.000 0.665 74 G HN 0.630 nan 8.290 nan 0.000 0.528 75 E N -0.622 119.588 120.200 0.016 0.000 2.299 75 E HA 0.679 5.010 4.350 -0.031 0.000 0.260 75 E C -0.060 176.483 176.600 -0.095 0.000 0.944 75 E CA -1.191 55.216 56.400 0.012 0.000 0.815 75 E CB 1.091 30.870 29.700 0.132 0.000 1.252 75 E HN 0.020 nan 8.360 nan 0.000 0.418 76 R N 1.277 121.725 120.500 -0.086 0.000 2.294 76 R HA 0.389 4.710 4.340 -0.031 0.000 0.319 76 R C -0.608 175.584 176.300 -0.179 0.000 0.984 76 R CA -0.753 55.269 56.100 -0.129 0.000 0.861 76 R CB 0.500 30.755 30.300 -0.074 0.000 1.104 76 R HN 0.311 nan 8.270 nan 0.000 0.451 77 L N 1.297 122.358 121.223 -0.269 0.000 2.469 77 L HA 0.446 4.768 4.340 -0.031 0.000 0.253 77 L C 0.911 177.699 176.870 -0.136 0.000 1.143 77 L CA -0.274 54.397 54.840 -0.281 0.000 0.804 77 L CB 0.306 42.121 42.059 -0.406 0.000 1.214 77 L HN 0.691 nan 8.230 nan 0.000 0.476 78 A N 0.424 123.191 122.820 -0.088 0.000 2.536 78 A HA 0.125 4.426 4.320 -0.031 0.000 0.234 78 A C 0.138 177.686 177.584 -0.060 0.000 1.076 78 A CA -0.037 51.970 52.037 -0.051 0.000 0.769 78 A CB -0.256 18.728 19.000 -0.026 0.000 1.020 78 A HN 0.564 nan 8.150 nan 0.000 0.508 79 K N 1.219 121.590 120.400 -0.047 0.000 2.412 79 K HA 0.323 4.624 4.320 -0.031 0.000 0.281 79 K C -2.568 174.003 176.600 -0.048 0.000 1.027 79 K CA -1.195 55.063 56.287 -0.048 0.000 0.989 79 K CB 0.177 32.653 32.500 -0.040 0.000 0.935 79 K HN 0.368 nan 8.250 nan 0.000 0.475 80 P HA 0.045 nan 4.420 nan 0.000 0.271 80 P C -0.932 176.336 177.300 -0.053 0.000 1.216 80 P CA -0.083 62.991 63.100 -0.043 0.000 0.771 80 P CB 0.666 32.346 31.700 -0.034 0.000 0.864 81 E N 2.581 122.740 120.200 -0.068 0.000 2.343 81 E HA 0.219 4.550 4.350 -0.031 0.000 0.269 81 E C 0.204 176.732 176.600 -0.119 0.000 1.047 81 E CA -0.561 55.764 56.400 -0.124 0.000 0.874 81 E CB 0.676 30.263 29.700 -0.189 0.000 1.033 81 E HN 0.237 nan 8.360 nan 0.000 0.409 82 R N 0.409 120.824 120.500 -0.143 0.000 2.596 82 R HA 0.643 4.964 4.340 -0.031 0.000 0.267 82 R C 0.002 176.293 176.300 -0.015 0.000 1.026 82 R CA -0.589 55.474 56.100 -0.061 0.000 1.087 82 R CB 1.039 31.319 30.300 -0.033 0.000 1.132 82 R HN 0.812 nan 8.270 nan 0.000 0.531 83 G N 1.183 110.076 108.800 0.156 0.000 3.233 83 G HA2 -0.150 3.791 3.960 -0.031 0.000 0.686 83 G HA3 -0.150 3.791 3.960 -0.031 0.000 0.686 83 G C -0.637 174.455 174.900 0.320 0.000 1.153 83 G CA -0.769 44.549 45.100 0.363 0.000 0.853 83 G HN 0.383 nan 8.290 nan 0.000 0.582 84 K N 1.631 122.099 120.400 0.114 0.000 2.627 84 K HA 0.332 4.633 4.320 -0.031 0.000 0.212 84 K C 1.488 178.066 176.600 -0.036 0.000 1.041 84 K CA 0.119 56.433 56.287 0.046 0.000 1.205 84 K CB 0.160 32.674 32.500 0.024 0.000 0.936 84 K HN 0.622 nan 8.250 nan 0.000 0.489 85 M N 0.142 119.635 119.600 -0.178 0.000 2.242 85 M HA 0.132 4.593 4.480 -0.031 0.000 0.344 85 M C 1.584 177.779 176.300 -0.175 0.000 1.140 85 M CA -0.234 54.893 55.300 -0.288 0.000 1.160 85 M CB 0.883 33.114 32.600 -0.614 0.000 1.491 85 M HN -0.044 nan 8.290 nan 0.000 0.459 86 R N 2.251 122.686 120.500 -0.108 0.000 2.119 86 R HA -0.164 4.157 4.340 -0.031 0.000 0.246 86 R C 1.543 177.830 176.300 -0.021 0.000 1.146 86 R CA 2.712 58.785 56.100 -0.044 0.000 0.962 86 R CB -1.222 29.057 30.300 -0.034 0.000 0.863 86 R HN 0.739 nan 8.270 nan 0.000 0.442 87 V N -2.139 117.745 119.914 -0.049 0.000 2.407 87 V HA -0.219 3.882 4.120 -0.031 0.000 0.248 87 V C 1.929 178.100 176.094 0.130 0.000 1.055 87 V CA 2.109 64.424 62.300 0.025 0.000 1.049 87 V CB -1.043 30.796 31.823 0.027 0.000 0.662 87 V HN 0.475 nan 8.190 nan 0.000 0.455 88 H N 0.950 120.025 119.070 0.009 0.000 2.321 88 H HA -0.078 4.459 4.556 -0.032 0.000 0.300 88 H C 2.426 177.762 175.328 0.012 0.000 1.087 88 H CA 1.704 57.758 56.048 0.009 0.000 1.319 88 H CB -0.022 29.745 29.762 0.007 0.000 1.379 88 H HN 0.417 nan 8.280 nan 0.000 0.501 89 K N 0.733 121.220 120.400 0.145 0.000 2.032 89 K HA -0.135 4.166 4.320 -0.031 0.000 0.209 89 K C 2.163 178.805 176.600 0.070 0.000 1.048 89 K CA 1.354 57.694 56.287 0.089 0.000 0.927 89 K CB -0.077 32.462 32.500 0.064 0.000 0.712 89 K HN 0.264 nan 8.250 nan 0.000 0.441 90 I N 0.782 121.390 120.570 0.063 0.000 2.264 90 I HA -0.295 3.857 4.170 -0.031 0.000 0.248 90 I C 2.665 178.812 176.117 0.049 0.000 1.111 90 I CA 0.947 62.276 61.300 0.050 0.000 1.382 90 I CB -0.294 37.731 38.000 0.042 0.000 1.060 90 I HN 0.189 nan 8.210 nan 0.000 0.418 91 S N 1.023 116.759 115.700 0.060 0.000 2.356 91 S HA -0.173 4.278 4.470 -0.031 0.000 0.223 91 S C 1.892 176.511 174.600 0.032 0.000 1.032 91 S CA 1.554 59.781 58.200 0.046 0.000 1.005 91 S CB -0.249 62.980 63.200 0.049 0.000 0.867 91 S HN 0.421 nan 8.310 nan 0.000 0.449 92 N N 0.989 119.711 118.700 0.035 0.000 2.120 92 N HA -0.070 4.651 4.740 -0.031 0.000 0.188 92 N C 1.848 177.372 175.510 0.023 0.000 1.024 92 N CA 1.472 54.535 53.050 0.022 0.000 0.852 92 N CB -0.686 37.818 38.487 0.028 0.000 1.003 92 N HN 0.288 nan 8.380 nan 0.000 0.424 93 V N 2.273 122.206 119.914 0.033 0.000 2.407 93 V HA -0.165 3.936 4.120 -0.031 0.000 0.248 93 V C 1.982 178.091 176.094 0.026 0.000 1.055 93 V CA 1.274 63.591 62.300 0.028 0.000 1.049 93 V CB -0.492 31.353 31.823 0.037 0.000 0.662 93 V HN 0.302 nan 8.190 nan 0.000 0.455 94 N N 0.216 118.933 118.700 0.029 0.000 2.244 94 N HA -0.129 4.593 4.740 -0.031 0.000 0.183 94 N C 1.824 177.355 175.510 0.036 0.000 1.016 94 N CA 1.108 54.176 53.050 0.030 0.000 0.866 94 N CB -0.168 38.336 38.487 0.028 0.000 0.980 94 N HN 0.546 nan 8.380 nan 0.000 0.430 95 K N 0.728 121.147 120.400 0.032 0.000 2.057 95 K HA 0.005 4.306 4.320 -0.031 0.000 0.207 95 K C 2.052 178.692 176.600 0.066 0.000 1.049 95 K CA 1.147 57.457 56.287 0.038 0.000 0.931 95 K CB -0.042 32.464 32.500 0.010 0.000 0.714 95 K HN 0.092 nan 8.250 nan 0.000 0.440 96 A N 1.473 124.319 122.820 0.044 0.000 1.898 96 A HA -0.091 4.210 4.320 -0.031 0.000 0.216 96 A C 2.115 179.762 177.584 0.106 0.000 1.181 96 A CA 1.096 53.170 52.037 0.062 0.000 0.620 96 A CB -0.576 18.424 19.000 0.001 0.000 0.819 96 A HN 0.133 nan 8.150 nan 0.000 0.442 97 L N -0.439 120.821 121.223 0.060 0.000 2.093 97 L HA -0.170 4.151 4.340 -0.031 0.000 0.208 97 L C 1.934 178.836 176.870 0.053 0.000 1.085 97 L CA 1.301 56.168 54.840 0.046 0.000 0.755 97 L CB -0.686 41.388 42.059 0.025 0.000 0.904 97 L HN 0.325 nan 8.230 nan 0.000 0.435 98 D N -0.193 120.248 120.400 0.069 0.000 2.117 98 D HA -0.196 4.426 4.640 -0.031 0.000 0.198 98 D C 1.913 178.263 176.300 0.083 0.000 0.982 98 D CA 1.112 55.149 54.000 0.060 0.000 0.828 98 D CB -0.163 40.675 40.800 0.063 0.000 0.967 98 D HN 0.192 nan 8.370 nan 0.000 0.464 99 F N 2.216 122.164 119.950 -0.002 0.000 2.102 99 F HA -0.141 4.368 4.527 -0.030 0.000 0.298 99 F C 2.236 178.053 175.800 0.029 0.000 1.105 99 F CA 1.167 59.172 58.000 0.008 0.000 1.239 99 F CB -0.391 38.610 39.000 0.001 0.000 0.991 99 F HN -0.070 nan 8.300 nan 0.000 0.474 100 I N -0.997 119.592 120.570 0.032 0.000 2.361 100 I HA -0.080 4.071 4.170 -0.031 0.000 0.251 100 I C 2.304 178.344 176.117 -0.129 0.000 1.133 100 I CA 1.414 62.688 61.300 -0.044 0.000 1.413 100 I CB -1.362 36.685 38.000 0.078 0.000 1.073 100 I HN 0.119 nan 8.210 nan 0.000 0.424 101 A N 2.082 124.846 122.820 -0.093 0.000 1.930 101 A HA -0.174 4.128 4.320 -0.031 0.000 0.217 101 A C 2.571 180.070 177.584 -0.142 0.000 1.175 101 A CA 2.018 53.997 52.037 -0.097 0.000 0.627 101 A CB -0.967 18.000 19.000 -0.055 0.000 0.815 101 A HN 0.661 nan 8.150 nan 0.000 0.443 102 S N -0.688 114.905 115.700 -0.178 0.000 2.447 102 S HA -0.069 4.382 4.470 -0.031 0.000 0.233 102 S C 1.433 175.875 174.600 -0.264 0.000 1.006 102 S CA 1.220 59.302 58.200 -0.197 0.000 0.957 102 S CB -0.132 62.956 63.200 -0.187 0.000 0.773 102 S HN 0.388 nan 8.310 nan 0.000 0.507 103 K N 0.829 121.014 120.400 -0.359 0.000 2.404 103 K HA 0.277 4.578 4.320 -0.031 0.000 0.194 103 K C 1.242 177.657 176.600 -0.308 0.000 1.023 103 K CA 0.558 56.633 56.287 -0.353 0.000 1.094 103 K CB -0.148 32.112 32.500 -0.401 0.000 0.841 103 K HN 0.597 nan 8.250 nan 0.000 0.523 104 G N 1.308 109.964 108.800 -0.240 0.000 2.137 104 G HA2 -0.230 3.711 3.960 -0.031 0.000 0.237 104 G HA3 -0.230 3.711 3.960 -0.031 0.000 0.237 104 G C 0.117 174.879 174.900 -0.231 0.000 1.002 104 G CA 0.104 45.076 45.100 -0.213 0.000 0.702 104 G HN 0.107 nan 8.290 nan 0.000 0.515 105 V N 0.872 120.653 119.914 -0.223 0.000 2.572 105 V HA 0.236 4.337 4.120 -0.031 0.000 0.291 105 V C 1.304 177.306 176.094 -0.153 0.000 1.039 105 V CA 0.088 62.266 62.300 -0.203 0.000 1.055 105 V CB 1.466 33.215 31.823 -0.124 0.000 0.969 105 V HN 0.485 nan 8.190 nan 0.000 0.482 106 K N 3.915 124.219 120.400 -0.161 0.000 2.484 106 K HA 0.090 4.391 4.320 -0.031 0.000 0.280 106 K C -0.752 175.798 176.600 -0.083 0.000 1.013 106 K CA -0.464 55.752 56.287 -0.118 0.000 1.029 106 K CB 0.207 32.633 32.500 -0.124 0.000 0.902 106 K HN 0.406 nan 8.250 nan 0.000 0.481 107 L N 5.157 126.344 121.223 -0.059 0.000 2.319 107 L HA 0.100 4.421 4.340 -0.031 0.000 0.280 107 L C 0.373 177.231 176.870 -0.020 0.000 1.099 107 L CA 0.205 55.023 54.840 -0.037 0.000 0.828 107 L CB 1.501 43.541 42.059 -0.031 0.000 1.150 107 L HN 0.560 nan 8.230 nan 0.000 0.442 108 V N -0.911 118.999 119.914 -0.007 0.000 2.967 108 V HA 0.350 4.451 4.120 -0.031 0.000 0.364 108 V C 0.491 176.596 176.094 0.018 0.000 1.373 108 V CA -0.243 62.064 62.300 0.012 0.000 1.193 108 V CB -0.010 31.831 31.823 0.029 0.000 1.236 108 V HN 0.802 nan 8.190 nan 0.000 0.582 109 S N 1.167 116.873 115.700 0.011 0.000 3.698 109 S HA -0.117 4.334 4.470 -0.031 0.000 0.338 109 S C 0.265 174.876 174.600 0.019 0.000 1.089 109 S CA 0.679 58.887 58.200 0.014 0.000 0.991 109 S CB -1.420 61.790 63.200 0.016 0.000 0.909 109 S HN 0.673 nan 8.310 nan 0.000 0.485 110 I N 1.828 122.408 120.570 0.017 0.000 2.496 110 I HA 0.387 4.538 4.170 -0.031 0.000 0.285 110 I C 1.250 177.379 176.117 0.020 0.000 1.080 110 I CA 0.370 61.683 61.300 0.022 0.000 1.404 110 I CB 0.394 38.404 38.000 0.018 0.000 1.403 110 I HN 0.372 nan 8.210 nan 0.000 0.539 111 G N 3.874 112.689 108.800 0.024 0.000 2.416 111 G HA2 0.498 4.439 3.960 -0.031 0.000 0.324 111 G HA3 0.498 4.439 3.960 -0.031 0.000 0.324 111 G C 0.694 175.610 174.900 0.027 0.000 1.194 111 G CA -0.088 45.026 45.100 0.023 0.000 0.922 111 G HN 0.762 nan 8.290 nan 0.000 0.467 112 A N 2.162 124.997 122.820 0.025 0.000 1.908 112 A HA -0.074 4.228 4.320 -0.031 0.000 0.218 112 A C 2.124 179.728 177.584 0.033 0.000 1.181 112 A CA 2.164 54.218 52.037 0.029 0.000 0.627 112 A CB -0.299 18.718 19.000 0.028 0.000 0.818 112 A HN 0.604 nan 8.150 nan 0.000 0.445 113 E N 0.202 120.419 120.200 0.029 0.000 2.058 113 E HA -0.186 4.146 4.350 -0.031 0.000 0.194 113 E C 1.900 178.519 176.600 0.032 0.000 0.997 113 E CA 1.766 58.183 56.400 0.028 0.000 0.801 113 E CB -0.383 29.330 29.700 0.023 0.000 0.746 113 E HN 0.730 nan 8.360 nan 0.000 0.450 114 E N 0.057 120.277 120.200 0.033 0.000 2.110 114 E HA -0.139 4.193 4.350 -0.031 0.000 0.193 114 E C 1.916 178.546 176.600 0.050 0.000 0.988 114 E CA 0.751 57.174 56.400 0.038 0.000 0.804 114 E CB -0.117 29.605 29.700 0.038 0.000 0.745 114 E HN 0.182 nan 8.360 nan 0.000 0.458 115 I N 0.256 120.857 120.570 0.053 0.000 2.252 115 I HA -0.183 3.968 4.170 -0.031 0.000 0.245 115 I C 2.146 178.309 176.117 0.077 0.000 1.102 115 I CA 0.970 62.312 61.300 0.070 0.000 1.385 115 I CB -0.965 37.071 38.000 0.060 0.000 1.064 115 I HN 0.021 nan 8.210 nan 0.000 0.414 116 V N 0.964 120.915 119.914 0.060 0.000 2.626 116 V HA -0.208 3.893 4.120 -0.031 0.000 0.252 116 V C 1.552 177.676 176.094 0.049 0.000 1.067 116 V CA 1.540 63.874 62.300 0.057 0.000 1.081 116 V CB -0.646 31.204 31.823 0.045 0.000 0.686 116 V HN 0.343 nan 8.190 nan 0.000 0.468 117 D N 0.210 120.636 120.400 0.044 0.000 2.328 117 D HA 0.164 4.785 4.640 -0.031 0.000 0.226 117 D C 1.696 178.020 176.300 0.040 0.000 1.066 117 D CA 0.957 54.978 54.000 0.035 0.000 0.861 117 D CB 0.172 40.989 40.800 0.029 0.000 0.912 117 D HN 0.501 nan 8.370 nan 0.000 0.521 118 G N 2.107 110.940 108.800 0.055 0.000 2.221 118 G HA2 -0.308 3.634 3.960 -0.031 0.000 0.265 118 G HA3 -0.308 3.634 3.960 -0.031 0.000 0.265 118 G C 0.216 175.150 174.900 0.057 0.000 1.041 118 G CA -0.114 45.023 45.100 0.060 0.000 0.807 118 G HN 0.345 nan 8.290 nan 0.000 0.502 119 N N 0.213 118.948 118.700 0.058 0.000 2.416 119 N HA 0.195 4.917 4.740 -0.031 0.000 0.265 119 N C 1.580 177.130 175.510 0.067 0.000 1.195 119 N CA 0.582 53.664 53.050 0.052 0.000 0.943 119 N CB 1.341 39.857 38.487 0.047 0.000 1.115 119 N HN 0.216 nan 8.380 nan 0.000 0.481 120 V N 5.218 125.167 119.914 0.059 0.000 2.343 120 V HA -0.208 3.893 4.120 -0.031 0.000 0.247 120 V C 2.495 178.637 176.094 0.080 0.000 1.051 120 V CA 1.982 64.326 62.300 0.072 0.000 1.036 120 V CB -0.409 31.443 31.823 0.048 0.000 0.654 120 V HN 0.761 nan 8.190 nan 0.000 0.451 121 K N -0.986 119.450 120.400 0.059 0.000 2.032 121 K HA -0.208 4.093 4.320 -0.031 0.000 0.209 121 K C 2.220 178.869 176.600 0.083 0.000 1.048 121 K CA 2.149 58.472 56.287 0.060 0.000 0.927 121 K CB -0.222 32.301 32.500 0.040 0.000 0.712 121 K HN 0.361 nan 8.250 nan 0.000 0.441 122 M N 0.450 120.096 119.600 0.075 0.000 2.175 122 M HA -0.115 4.346 4.480 -0.031 0.000 0.264 122 M C 2.132 178.491 176.300 0.097 0.000 1.063 122 M CA 1.604 56.951 55.300 0.077 0.000 1.119 122 M CB -0.862 31.775 32.600 0.061 0.000 1.377 122 M HN 0.214 nan 8.290 nan 0.000 0.415 123 T N 1.514 116.138 114.554 0.116 0.000 2.708 123 T HA -0.073 4.258 4.350 -0.031 0.000 0.266 123 T C 2.019 176.831 174.700 0.188 0.000 1.037 123 T CA 1.066 63.256 62.100 0.150 0.000 1.146 123 T CB -0.315 68.671 68.868 0.197 0.000 0.865 123 T HN 0.306 nan 8.240 nan 0.000 0.435 124 L N 0.673 122.032 121.223 0.225 0.000 2.083 124 L HA 0.000 4.322 4.340 -0.031 0.000 0.209 124 L C 3.005 180.073 176.870 0.330 0.000 1.083 124 L CA 1.269 56.325 54.840 0.359 0.000 0.752 124 L CB -0.972 41.271 42.059 0.307 0.000 0.899 124 L HN 0.359 nan 8.230 nan 0.000 0.433 125 G N -0.279 108.653 108.800 0.221 0.000 2.422 125 G HA2 -0.303 3.638 3.960 -0.031 0.000 0.218 125 G HA3 -0.303 3.638 3.960 -0.031 0.000 0.218 125 G C 1.644 176.634 174.900 0.149 0.000 1.146 125 G CA 0.814 46.036 45.100 0.204 0.000 0.769 125 G HN 0.273 nan 8.290 nan 0.000 0.547 126 M N 0.187 119.839 119.600 0.087 0.000 2.099 126 M HA -0.001 4.460 4.480 -0.031 0.000 0.262 126 M C 2.305 178.579 176.300 -0.042 0.000 1.067 126 M CA 1.383 56.692 55.300 0.015 0.000 1.124 126 M CB -0.170 32.429 32.600 -0.002 0.000 1.353 126 M HN 0.081 nan 8.290 nan 0.000 0.410 127 I N -0.073 120.472 120.570 -0.043 0.000 2.264 127 I HA -0.334 3.817 4.170 -0.031 0.000 0.248 127 I C 2.348 178.259 176.117 -0.344 0.000 1.111 127 I CA 1.502 62.706 61.300 -0.161 0.000 1.382 127 I CB -1.703 36.253 38.000 -0.073 0.000 1.060 127 I HN 0.717 nan 8.210 nan 0.000 0.418 128 W N 2.390 123.368 121.300 -0.537 0.000 2.355 128 W HA -0.305 4.334 4.660 -0.035 0.000 0.309 128 W C 2.566 178.872 176.519 -0.355 0.000 1.206 128 W CA 2.189 59.179 57.345 -0.591 0.000 1.284 128 W CB -0.101 29.215 29.460 -0.241 0.000 1.145 128 W HN 0.310 nan 8.180 nan 0.000 0.502 129 T N -0.828 113.524 114.554 -0.336 0.000 2.833 129 T HA -0.236 4.095 4.350 -0.031 0.000 0.269 129 T C 1.778 176.258 174.700 -0.366 0.000 1.054 129 T CA 1.713 63.565 62.100 -0.415 0.000 1.135 129 T CB -0.831 67.919 68.868 -0.195 0.000 0.869 129 T HN 0.255 nan 8.240 nan 0.000 0.466 130 I N 0.622 121.041 120.570 -0.251 0.000 2.202 130 I HA -0.027 4.125 4.170 -0.031 0.000 0.242 130 I C 2.556 178.579 176.117 -0.157 0.000 1.091 130 I CA 1.189 62.452 61.300 -0.063 0.000 1.368 130 I CB -0.328 37.659 38.000 -0.022 0.000 1.058 130 I HN 0.215 nan 8.210 nan 0.000 0.410 131 I N 0.138 120.367 120.570 -0.569 0.000 2.179 131 I HA -0.313 3.838 4.170 -0.031 0.000 0.242 131 I C 2.536 178.291 176.117 -0.603 0.000 1.088 131 I CA 1.234 62.027 61.300 -0.845 0.000 1.357 131 I CB -0.311 37.018 38.000 -1.119 0.000 1.051 131 I HN 0.216 nan 8.210 nan 0.000 0.409 132 L N 0.983 121.686 121.223 -0.867 0.000 2.042 132 L HA -0.241 4.080 4.340 -0.031 0.000 0.210 132 L C 2.611 179.210 176.870 -0.451 0.000 1.076 132 L CA 1.886 56.250 54.840 -0.792 0.000 0.749 132 L CB -0.610 40.821 42.059 -1.048 0.000 0.893 132 L HN 0.110 nan 8.230 nan 0.000 0.432 133 R N -1.202 119.058 120.500 -0.400 0.000 2.062 133 R HA -0.096 4.225 4.340 -0.031 0.000 0.229 133 R C 2.043 178.089 176.300 -0.423 0.000 1.128 133 R CA 1.876 57.723 56.100 -0.423 0.000 0.960 133 R CB -0.741 29.234 30.300 -0.542 0.000 0.855 133 R HN 0.359 nan 8.270 nan 0.000 0.432 134 F N -0.730 119.142 119.950 -0.130 0.000 2.416 134 F HA 0.266 4.778 4.527 -0.026 0.000 0.296 134 F C 2.035 177.847 175.800 0.019 0.000 1.099 134 F CA 0.835 58.811 58.000 -0.040 0.000 1.427 134 F CB 0.065 39.070 39.000 0.008 0.000 1.079 134 F HN 0.192 nan 8.300 nan 0.000 0.536 135 A N -1.145 121.790 122.820 0.191 0.000 2.229 135 A HA 0.337 4.638 4.320 -0.031 0.000 0.211 135 A C 1.692 179.408 177.584 0.222 0.000 1.193 135 A CA 0.366 52.578 52.037 0.293 0.000 0.879 135 A CB -0.132 19.113 19.000 0.408 0.000 0.911 135 A HN 0.335 nan 8.150 nan 0.000 0.492 136 I N -2.198 118.358 120.570 -0.025 0.000 4.033 136 I HA 0.006 4.157 4.170 -0.031 0.000 0.296 136 I C 2.276 178.306 176.117 -0.144 0.000 1.210 136 I CA 0.439 61.665 61.300 -0.122 0.000 1.341 136 I CB -0.036 37.841 38.000 -0.206 0.000 1.369 136 I HN 0.325 nan 8.210 nan 0.000 0.453 137 Q N 1.487 121.188 119.800 -0.165 0.000 2.112 137 Q HA -0.269 4.052 4.340 -0.031 0.000 0.206 137 Q C 1.100 177.034 176.000 -0.110 0.000 0.987 137 Q CA 2.158 57.869 55.803 -0.153 0.000 0.858 137 Q CB 0.083 28.703 28.738 -0.198 0.000 0.905 137 Q HN 0.412 nan 8.270 nan 0.000 0.420 138 D N 0.137 120.486 120.400 -0.085 0.000 2.371 138 D HA 0.014 4.635 4.640 -0.031 0.000 0.221 138 D C 0.192 176.477 176.300 -0.026 0.000 0.986 138 D CA 0.364 54.340 54.000 -0.040 0.000 0.899 138 D CB -0.070 40.728 40.800 -0.003 0.000 0.902 138 D HN 0.348 nan 8.370 nan 0.000 0.530 139 I N 1.393 121.906 120.570 -0.095 0.000 2.668 139 I HA -0.092 4.059 4.170 -0.031 0.000 0.285 139 I C 0.212 176.276 176.117 -0.089 0.000 1.168 139 I CA 0.689 61.872 61.300 -0.196 0.000 1.424 139 I CB 0.338 38.034 38.000 -0.507 0.000 1.377 139 I HN -0.273 nan 8.210 nan 0.000 0.560 140 S N 5.777 121.475 115.700 -0.003 0.000 2.605 140 S HA 0.585 5.036 4.470 -0.031 0.000 0.308 140 S C -0.567 174.098 174.600 0.108 0.000 1.113 140 S CA -0.624 57.605 58.200 0.048 0.000 1.049 140 S CB 1.939 65.175 63.200 0.060 0.000 1.001 140 S HN 0.310 nan 8.310 nan 0.000 0.480 141 V N 2.966 122.948 119.914 0.114 0.000 2.488 141 V HA 0.394 4.495 4.120 -0.031 0.000 0.293 141 V C -0.051 176.120 176.094 0.128 0.000 1.027 141 V CA -0.793 61.608 62.300 0.168 0.000 0.862 141 V CB 1.182 33.151 31.823 0.244 0.000 1.008 141 V HN 1.059 nan 8.190 nan 0.000 0.428 142 E N 3.587 123.857 120.200 0.115 0.000 2.269 142 E HA -0.270 4.061 4.350 -0.031 0.000 0.223 142 E C 0.628 177.268 176.600 0.067 0.000 1.244 142 E CA 0.848 57.299 56.400 0.086 0.000 0.713 142 E CB -0.915 28.835 29.700 0.084 0.000 1.178 142 E HN 0.977 nan 8.360 nan 0.000 0.370 143 E N -3.139 117.098 120.200 0.061 0.000 3.916 143 E HA -0.202 4.129 4.350 -0.031 0.000 0.331 143 E C -0.369 176.257 176.600 0.044 0.000 0.729 143 E CA 1.286 57.713 56.400 0.046 0.000 1.222 143 E CB -1.120 28.603 29.700 0.038 0.000 1.633 143 E HN 0.347 nan 8.360 nan 0.000 0.437 144 T N 0.712 115.300 114.554 0.056 0.000 2.859 144 T HA 0.536 4.868 4.350 -0.031 0.000 0.281 144 T C -0.037 174.692 174.700 0.047 0.000 1.005 144 T CA 0.002 62.134 62.100 0.054 0.000 1.025 144 T CB 1.726 70.637 68.868 0.071 0.000 0.977 144 T HN 0.237 nan 8.240 nan 0.000 0.458 145 S N 1.278 116.997 115.700 0.030 0.000 2.697 145 S HA 0.915 5.366 4.470 -0.031 0.000 0.289 145 S C 0.308 174.904 174.600 -0.006 0.000 1.149 145 S CA -0.214 57.989 58.200 0.005 0.000 0.850 145 S CB 1.340 64.537 63.200 -0.007 0.000 1.151 145 S HN 1.636 nan 8.310 nan 0.000 0.491 146 A N 1.686 124.479 122.820 -0.045 0.000 5.700 146 A HA -0.292 4.009 4.320 -0.031 0.000 0.288 146 A C 1.445 179.012 177.584 -0.028 0.000 2.009 146 A CA 1.539 53.538 52.037 -0.063 0.000 0.716 146 A CB -2.209 16.758 19.000 -0.055 0.000 1.208 146 A HN 1.404 nan 8.150 nan 0.000 0.371 147 K N -0.540 119.862 120.400 0.004 0.000 2.074 147 K HA -0.246 4.055 4.320 -0.031 0.000 0.209 147 K C 1.727 178.462 176.600 0.225 0.000 1.048 147 K CA 2.472 58.819 56.287 0.099 0.000 0.926 147 K CB -0.279 32.297 32.500 0.127 0.000 0.713 147 K HN 0.597 nan 8.250 nan 0.000 0.444 148 E N -0.378 119.913 120.200 0.152 0.000 2.110 148 E HA -0.091 4.240 4.350 -0.031 0.000 0.193 148 E C 1.875 178.562 176.600 0.145 0.000 0.988 148 E CA 1.307 57.797 56.400 0.149 0.000 0.804 148 E CB -0.419 29.338 29.700 0.096 0.000 0.745 148 E HN 0.551 nan 8.360 nan 0.000 0.458 149 G N 0.556 109.419 108.800 0.105 0.000 2.394 149 G HA2 -0.204 3.737 3.960 -0.031 0.000 0.215 149 G HA3 -0.204 3.737 3.960 -0.031 0.000 0.215 149 G C 1.493 176.483 174.900 0.149 0.000 1.165 149 G CA 0.584 45.742 45.100 0.097 0.000 0.784 149 G HN 0.233 nan 8.290 nan 0.000 0.535 150 L N 0.186 121.485 121.223 0.127 0.000 2.046 150 L HA 0.088 4.409 4.340 -0.031 0.000 0.208 150 L C 2.514 179.698 176.870 0.523 0.000 1.077 150 L CA 1.463 56.439 54.840 0.226 0.000 0.747 150 L CB -0.542 41.612 42.059 0.157 0.000 0.896 150 L HN 0.190 nan 8.230 nan 0.000 0.432 151 L N -1.127 120.383 121.223 0.478 0.000 2.017 151 L HA -0.159 4.162 4.340 -0.031 0.000 0.208 151 L C 2.316 179.304 176.870 0.198 0.000 1.073 151 L CA 1.740 56.725 54.840 0.240 0.000 0.745 151 L CB -0.792 41.301 42.059 0.056 0.000 0.894 151 L HN 0.366 nan 8.230 nan 0.000 0.432 152 L N -1.233 120.112 121.223 0.204 0.000 2.042 152 L HA -0.221 4.100 4.340 -0.031 0.000 0.210 152 L C 2.230 179.241 176.870 0.234 0.000 1.076 152 L CA 2.021 56.961 54.840 0.167 0.000 0.749 152 L CB -1.048 41.102 42.059 0.152 0.000 0.893 152 L HN 0.590 nan 8.230 nan 0.000 0.432 153 W N -0.373 121.025 121.300 0.163 0.000 2.335 153 W HA -0.271 4.370 4.660 -0.031 0.000 0.311 153 W C 2.616 179.273 176.519 0.231 0.000 1.213 153 W CA 2.234 59.718 57.345 0.231 0.000 1.274 153 W CB -0.756 28.914 29.460 0.350 0.000 1.148 153 W HN 0.229 nan 8.180 nan 0.000 0.498 154 C N 0.403 119.882 119.300 0.298 0.000 2.413 154 C HA -0.228 4.213 4.460 -0.031 0.000 0.276 154 C C 2.589 177.521 174.990 -0.097 0.000 1.248 154 C CA 1.656 60.715 59.018 0.069 0.000 1.742 154 C CB -1.352 26.618 27.740 0.383 0.000 2.017 154 C HN 0.476 nan 8.230 nan 0.000 0.481 155 Q N -0.058 119.716 119.800 -0.043 0.000 2.079 155 Q HA -0.110 4.212 4.340 -0.031 0.000 0.200 155 Q C 2.536 178.481 176.000 -0.091 0.000 0.974 155 Q CA 1.025 56.776 55.803 -0.086 0.000 0.840 155 Q CB -0.174 28.532 28.738 -0.054 0.000 0.898 155 Q HN 0.570 nan 8.270 nan 0.000 0.430 156 R N 0.759 121.212 120.500 -0.078 0.000 2.075 156 R HA -0.034 4.287 4.340 -0.031 0.000 0.232 156 R C 1.971 178.182 176.300 -0.148 0.000 1.126 156 R CA 0.951 57.002 56.100 -0.082 0.000 0.963 156 R CB -0.193 30.090 30.300 -0.029 0.000 0.858 156 R HN 0.141 nan 8.270 nan 0.000 0.435 157 K N 0.171 120.402 120.400 -0.281 0.000 2.148 157 K HA -0.035 4.266 4.320 -0.031 0.000 0.204 157 K C 1.794 178.298 176.600 -0.159 0.000 1.050 157 K CA 1.621 57.718 56.287 -0.318 0.000 0.942 157 K CB -0.309 31.832 32.500 -0.599 0.000 0.724 157 K HN 0.360 nan 8.250 nan 0.000 0.446 158 T N -2.300 112.167 114.554 -0.145 0.000 3.086 158 T HA 0.323 4.654 4.350 -0.031 0.000 0.250 158 T C 1.858 176.599 174.700 0.070 0.000 1.074 158 T CA 0.482 62.559 62.100 -0.039 0.000 0.988 158 T CB 0.314 69.059 68.868 -0.206 0.000 0.988 158 T HN 0.042 nan 8.240 nan 0.000 0.530 159 A N 3.135 125.946 122.820 -0.015 0.000 1.927 159 A HA -0.011 4.291 4.320 -0.031 0.000 0.220 159 A C 0.347 177.900 177.584 -0.051 0.000 1.185 159 A CA 1.415 53.428 52.037 -0.040 0.000 0.639 159 A CB -1.752 17.212 19.000 -0.059 0.000 0.820 159 A HN 0.544 nan 8.150 nan 0.000 0.451 160 P HA -0.029 nan 4.420 nan 0.000 0.226 160 P C -0.488 176.587 177.300 -0.376 0.000 1.153 160 P CA 0.553 63.496 63.100 -0.261 0.000 0.777 160 P CB -0.094 31.375 31.700 -0.385 0.000 0.794 161 Y N 0.434 120.635 120.300 -0.165 0.000 2.486 161 Y HA 0.123 4.655 4.550 -0.030 0.000 0.348 161 Y C 1.689 177.531 175.900 -0.097 0.000 1.000 161 Y CA -0.111 57.889 58.100 -0.167 0.000 1.253 161 Y CB 0.144 38.466 38.460 -0.231 0.000 1.140 161 Y HN -0.165 nan 8.280 nan 0.000 0.526 162 K N 1.491 121.890 120.400 -0.002 0.000 2.152 162 K HA -0.188 4.113 4.320 -0.031 0.000 0.206 162 K C 0.812 177.425 176.600 0.023 0.000 1.048 162 K CA 1.559 57.845 56.287 -0.003 0.000 0.933 162 K CB -0.021 32.469 32.500 -0.016 0.000 0.721 162 K HN 0.665 nan 8.250 nan 0.000 0.447 163 N N -0.064 118.683 118.700 0.078 0.000 2.295 163 N HA 0.033 4.754 4.740 -0.031 0.000 0.221 163 N C -0.682 174.840 175.510 0.019 0.000 1.129 163 N CA -0.085 52.995 53.050 0.050 0.000 0.836 163 N CB 0.481 39.008 38.487 0.066 0.000 1.040 163 N HN -0.192 nan 8.380 nan 0.000 0.494 164 V N 0.850 120.764 119.914 0.001 0.000 2.709 164 V HA 0.460 4.561 4.120 -0.031 0.000 0.308 164 V C -0.894 175.117 176.094 -0.137 0.000 1.062 164 V CA -0.913 61.329 62.300 -0.097 0.000 0.901 164 V CB 1.898 33.651 31.823 -0.116 0.000 1.003 164 V HN 0.296 nan 8.190 nan 0.000 0.425 165 N N 4.058 122.631 118.700 -0.212 0.000 2.685 165 N HA 0.293 5.014 4.740 -0.031 0.000 0.252 165 N C -1.155 174.177 175.510 -0.298 0.000 1.261 165 N CA -0.415 52.512 53.050 -0.205 0.000 0.768 165 N CB 0.572 38.972 38.487 -0.144 0.000 1.304 165 N HN 0.443 nan 8.380 nan 0.000 0.536 166 I N 2.175 122.524 120.570 -0.370 0.000 2.517 166 I HA 0.162 4.313 4.170 -0.031 0.000 0.285 166 I C 0.883 176.811 176.117 -0.315 0.000 1.106 166 I CA 0.387 61.401 61.300 -0.478 0.000 1.402 166 I CB 1.132 38.816 38.000 -0.525 0.000 1.399 166 I HN 0.521 nan 8.210 nan 0.000 0.535 167 Q N 4.560 124.171 119.800 -0.314 0.000 2.113 167 Q HA 0.168 4.489 4.340 -0.031 0.000 0.225 167 Q C -0.492 175.364 176.000 -0.241 0.000 0.786 167 Q CA -0.008 55.663 55.803 -0.221 0.000 0.989 167 Q CB 0.914 29.554 28.738 -0.164 0.000 1.174 167 Q HN 0.944 nan 8.270 nan 0.000 0.470 168 N N -2.176 116.322 118.700 -0.336 0.000 3.339 168 N HA 0.211 4.932 4.740 -0.031 0.000 0.275 168 N C -1.035 174.299 175.510 -0.293 0.000 1.514 168 N CA -0.639 52.192 53.050 -0.365 0.000 0.879 168 N CB -0.311 37.841 38.487 -0.559 0.000 1.557 168 N HN -0.190 nan 8.380 nan 0.000 0.524 169 F N 0.339 120.344 119.950 0.092 0.000 2.837 169 F HA 0.409 4.918 4.527 -0.030 0.000 0.298 169 F C 0.881 176.832 175.800 0.253 0.000 1.161 169 F CA -0.166 57.973 58.000 0.233 0.000 1.353 169 F CB -0.354 38.741 39.000 0.159 0.000 0.951 169 F HN 0.576 nan 8.300 nan 0.000 0.508 170 H N -2.589 116.735 119.070 0.424 0.000 5.222 170 H HA 0.286 4.823 4.556 -0.032 0.000 0.087 170 H C 1.953 177.445 175.328 0.274 0.000 1.302 170 H CA -0.050 56.178 56.048 0.300 0.000 0.468 170 H CB -0.132 29.737 29.762 0.178 0.000 1.605 170 H HN 0.022 nan 8.280 nan 0.000 0.105 171 I N 2.059 122.812 120.570 0.305 0.000 2.315 171 I HA -0.234 3.917 4.170 -0.031 0.000 0.251 171 I C 2.091 178.218 176.117 0.018 0.000 1.125 171 I CA 1.590 62.995 61.300 0.176 0.000 1.392 171 I CB -0.349 37.767 38.000 0.194 0.000 1.065 171 I HN 0.263 nan 8.210 nan 0.000 0.424 172 S N -0.529 115.094 115.700 -0.129 0.000 2.469 172 S HA -0.169 4.282 4.470 -0.031 0.000 0.238 172 S C 1.071 175.353 174.600 -0.530 0.000 0.998 172 S CA 1.172 59.150 58.200 -0.370 0.000 0.957 172 S CB -0.282 62.570 63.200 -0.580 0.000 0.764 172 S HN 0.532 nan 8.310 nan 0.000 0.514 173 W N 1.119 122.340 121.300 -0.132 0.000 3.127 173 W HA 0.376 5.020 4.660 -0.028 0.000 0.344 173 W C 1.652 178.171 176.519 0.001 0.000 1.151 173 W CA -0.817 56.416 57.345 -0.187 0.000 1.765 173 W CB -0.020 29.274 29.460 -0.276 0.000 1.085 173 W HN 0.073 nan 8.180 nan 0.000 0.596 174 K N 0.902 121.421 120.400 0.198 0.000 2.152 174 K HA -0.194 4.107 4.320 -0.031 0.000 0.206 174 K C 1.125 177.800 176.600 0.126 0.000 1.048 174 K CA 1.917 58.312 56.287 0.179 0.000 0.933 174 K CB -0.292 32.279 32.500 0.119 0.000 0.721 174 K HN 0.225 nan 8.250 nan 0.000 0.447 175 D N -1.194 119.242 120.400 0.061 0.000 2.349 175 D HA 0.028 4.649 4.640 -0.031 0.000 0.224 175 D C 1.126 177.457 176.300 0.051 0.000 1.029 175 D CA 0.700 54.719 54.000 0.032 0.000 0.879 175 D CB 0.212 41.004 40.800 -0.014 0.000 0.906 175 D HN 0.242 nan 8.370 nan 0.000 0.528 176 G N 0.409 109.292 108.800 0.138 0.000 2.245 176 G HA2 -0.392 3.550 3.960 -0.031 0.000 0.264 176 G HA3 -0.392 3.550 3.960 -0.031 0.000 0.264 176 G C 1.082 176.086 174.900 0.174 0.000 0.985 176 G CA 0.572 45.811 45.100 0.231 0.000 0.625 176 G HN 0.429 nan 8.290 nan 0.000 0.536 177 L N 0.740 121.987 121.223 0.041 0.000 2.141 177 L HA 0.088 4.409 4.340 -0.031 0.000 0.209 177 L C 3.117 180.004 176.870 0.029 0.000 1.094 177 L CA 1.552 56.412 54.840 0.032 0.000 0.763 177 L CB -0.768 41.288 42.059 -0.005 0.000 0.908 177 L HN 0.365 nan 8.230 nan 0.000 0.437 178 G N 0.034 108.740 108.800 -0.156 0.000 2.446 178 G HA2 -0.273 3.668 3.960 -0.031 0.000 0.217 178 G HA3 -0.273 3.668 3.960 -0.031 0.000 0.217 178 G C 1.320 176.240 174.900 0.035 0.000 1.168 178 G CA 0.591 45.471 45.100 -0.366 0.000 0.771 178 G HN 0.181 nan 8.290 nan 0.000 0.551 179 F N 0.766 120.957 119.950 0.402 0.000 2.134 179 F HA -0.025 4.485 4.527 -0.027 0.000 0.299 179 F C 3.014 179.030 175.800 0.360 0.000 1.097 179 F CA 0.562 58.798 58.000 0.393 0.000 1.264 179 F CB -0.981 38.261 39.000 0.402 0.000 1.001 179 F HN 0.146 nan 8.300 nan 0.000 0.479 180 C N -0.093 119.481 119.300 0.458 0.000 2.425 180 C HA -0.098 4.343 4.460 -0.031 0.000 0.277 180 C C 3.128 178.309 174.990 0.318 0.000 1.280 180 C CA 0.925 60.178 59.018 0.391 0.000 1.744 180 C CB -1.588 26.324 27.740 0.286 0.000 1.989 180 C HN 0.513 nan 8.230 nan 0.000 0.491 181 A N 0.281 123.157 122.820 0.093 0.000 1.898 181 A HA -0.081 4.220 4.320 -0.031 0.000 0.216 181 A C 2.130 179.516 177.584 -0.330 0.000 1.181 181 A CA 1.322 53.004 52.037 -0.592 0.000 0.620 181 A CB -0.603 17.794 19.000 -1.004 0.000 0.819 181 A HN 0.606 nan 8.150 nan 0.000 0.442 182 L N -0.584 120.651 121.223 0.021 0.000 2.042 182 L HA -0.209 4.112 4.340 -0.031 0.000 0.210 182 L C 2.493 179.551 176.870 0.313 0.000 1.076 182 L CA 1.402 56.370 54.840 0.212 0.000 0.749 182 L CB -0.499 41.868 42.059 0.512 0.000 0.893 182 L HN 0.411 nan 8.230 nan 0.000 0.432 183 I N -1.380 119.446 120.570 0.426 0.000 2.202 183 I HA -0.318 3.833 4.170 -0.031 0.000 0.242 183 I C 2.664 178.894 176.117 0.187 0.000 1.091 183 I CA 1.132 62.667 61.300 0.392 0.000 1.368 183 I CB -0.618 37.661 38.000 0.466 0.000 1.058 183 I HN 0.348 nan 8.210 nan 0.000 0.410 184 H N 1.549 120.670 119.070 0.086 0.000 2.421 184 H HA -0.201 4.336 4.556 -0.032 0.000 0.298 184 H C 2.311 177.641 175.328 0.004 0.000 1.087 184 H CA 1.767 57.846 56.048 0.052 0.000 1.330 184 H CB 0.140 29.935 29.762 0.054 0.000 1.388 184 H HN 0.106 nan 8.280 nan 0.000 0.526 185 R N 0.113 120.613 120.500 0.000 0.000 2.096 185 R HA -0.130 4.191 4.340 -0.031 0.000 0.235 185 R C 1.691 177.758 176.300 -0.389 0.000 1.127 185 R CA 2.092 58.106 56.100 -0.142 0.000 0.968 185 R CB -0.463 29.695 30.300 -0.236 0.000 0.861 185 R HN 0.458 nan 8.270 nan 0.000 0.440 186 H N -1.147 117.718 119.070 -0.342 0.000 2.476 186 H HA 0.367 4.905 4.556 -0.030 0.000 0.292 186 H C 0.147 175.340 175.328 -0.225 0.000 1.019 186 H CA 0.524 56.338 56.048 -0.390 0.000 1.330 186 H CB 0.535 29.735 29.762 -0.936 0.000 1.451 186 H HN -0.124 nan 8.280 nan 0.000 0.535 187 R N 1.500 121.964 120.500 -0.061 0.000 2.629 187 R HA 0.155 4.476 4.340 -0.031 0.000 0.277 187 R C -2.296 173.941 176.300 -0.106 0.000 1.637 187 R CA -1.435 54.646 56.100 -0.032 0.000 1.663 187 R CB 0.737 31.077 30.300 0.066 0.000 1.228 187 R HN 0.294 nan 8.270 nan 0.000 0.632 188 P HA -0.224 nan 4.420 nan 0.000 0.218 188 P C 1.020 178.248 177.300 -0.121 0.000 1.148 188 P CA 1.288 64.134 63.100 -0.423 0.000 0.822 188 P CB 0.361 31.720 31.700 -0.568 0.000 0.784 189 E N 0.803 120.953 120.200 -0.082 0.000 2.333 189 E HA -0.140 4.191 4.350 -0.031 0.000 0.198 189 E C 1.898 178.464 176.600 -0.056 0.000 1.007 189 E CA 0.879 57.255 56.400 -0.041 0.000 0.845 189 E CB -1.087 28.590 29.700 -0.039 0.000 0.766 189 E HN 0.339 nan 8.360 nan 0.000 0.507 190 L N 0.221 121.392 121.223 -0.086 0.000 2.418 190 L HA 0.270 4.591 4.340 -0.031 0.000 0.218 190 L C 1.122 177.976 176.870 -0.027 0.000 1.125 190 L CA 0.379 55.116 54.840 -0.171 0.000 0.835 190 L CB 0.070 41.976 42.059 -0.254 0.000 0.953 190 L HN 0.011 nan 8.230 nan 0.000 0.454 191 I N -0.639 119.993 120.570 0.104 0.000 2.571 191 I HA 0.142 4.294 4.170 -0.031 0.000 0.289 191 I C -0.890 175.378 176.117 0.252 0.000 1.115 191 I CA -0.568 60.843 61.300 0.185 0.000 1.045 191 I CB 2.610 40.767 38.000 0.262 0.000 1.238 191 I HN -0.208 nan 8.210 nan 0.000 0.424 192 D N 5.236 125.732 120.400 0.159 0.000 2.558 192 D HA 0.008 4.630 4.640 -0.031 0.000 0.221 192 D C 0.851 177.220 176.300 0.114 0.000 1.143 192 D CA 0.087 54.171 54.000 0.140 0.000 1.010 192 D CB 0.184 41.031 40.800 0.079 0.000 1.068 192 D HN 0.450 nan 8.370 nan 0.000 0.511 193 Y N 2.099 122.404 120.300 0.008 0.000 2.193 193 Y HA -0.209 4.321 4.550 -0.032 0.000 0.285 193 Y C 2.262 178.124 175.900 -0.063 0.000 1.166 193 Y CA 2.242 60.286 58.100 -0.093 0.000 1.181 193 Y CB -0.024 38.206 38.460 -0.383 0.000 0.976 193 Y HN 0.407 nan 8.280 nan 0.000 0.520 194 G N -0.473 108.374 108.800 0.078 0.000 2.479 194 G HA2 -0.254 3.687 3.960 -0.031 0.000 0.220 194 G HA3 -0.254 3.687 3.960 -0.031 0.000 0.220 194 G C 1.583 176.461 174.900 -0.036 0.000 1.115 194 G CA 0.852 45.971 45.100 0.032 0.000 0.757 194 G HN 0.388 nan 8.290 nan 0.000 0.560 195 K N -0.436 119.936 120.400 -0.047 0.000 2.459 195 K HA 0.226 4.527 4.320 -0.031 0.000 0.193 195 K C 0.406 176.948 176.600 -0.096 0.000 1.030 195 K CA -0.244 56.013 56.287 -0.051 0.000 1.026 195 K CB 0.102 32.589 32.500 -0.022 0.000 0.809 195 K HN 0.264 nan 8.250 nan 0.000 0.504 196 L N 1.972 123.084 121.223 -0.185 0.000 2.380 196 L HA 0.189 4.510 4.340 -0.031 0.000 0.273 196 L C 0.168 176.924 176.870 -0.190 0.000 1.138 196 L CA -0.234 54.470 54.840 -0.227 0.000 0.832 196 L CB 0.613 42.422 42.059 -0.417 0.000 1.124 196 L HN -0.025 nan 8.230 nan 0.000 0.454 197 R N 2.020 122.443 120.500 -0.129 0.000 2.494 197 R HA 0.199 4.521 4.340 -0.031 0.000 0.305 197 R C 0.458 176.709 176.300 -0.083 0.000 0.959 197 R CA -0.792 55.253 56.100 -0.091 0.000 0.864 197 R CB 2.179 32.443 30.300 -0.059 0.000 1.159 197 R HN 0.475 nan 8.270 nan 0.000 0.446 198 K N 1.705 122.063 120.400 -0.071 0.000 2.209 198 K HA -0.153 4.148 4.320 -0.031 0.000 0.204 198 K C 0.885 177.462 176.600 -0.039 0.000 1.048 198 K CA 1.891 58.145 56.287 -0.055 0.000 0.940 198 K CB 0.222 32.696 32.500 -0.043 0.000 0.729 198 K HN 0.619 nan 8.250 nan 0.000 0.451 199 D N -0.613 119.766 120.400 -0.035 0.000 2.319 199 D HA -0.092 4.529 4.640 -0.031 0.000 0.230 199 D C -0.288 175.998 176.300 -0.024 0.000 1.094 199 D CA 0.292 54.277 54.000 -0.025 0.000 0.856 199 D CB 0.175 40.962 40.800 -0.022 0.000 0.915 199 D HN 0.083 nan 8.370 nan 0.000 0.517 200 D N 0.861 121.242 120.400 -0.032 0.000 2.886 200 D HA 0.134 4.756 4.640 -0.031 0.000 0.355 200 D C -1.484 174.797 176.300 -0.032 0.000 1.274 200 D CA -1.915 52.067 54.000 -0.030 0.000 0.836 200 D CB 1.113 41.892 40.800 -0.036 0.000 1.109 200 D HN -0.105 nan 8.370 nan 0.000 0.488 201 P HA -0.197 nan 4.420 nan 0.000 0.215 201 P C 1.733 179.018 177.300 -0.025 0.000 1.153 201 P CA 0.444 63.537 63.100 -0.013 0.000 0.853 201 P CB 0.570 32.274 31.700 0.007 0.000 0.788 202 L N 0.097 121.307 121.223 -0.022 0.000 2.046 202 L HA -0.103 4.219 4.340 -0.031 0.000 0.208 202 L C 2.339 179.177 176.870 -0.053 0.000 1.077 202 L CA 2.278 57.099 54.840 -0.031 0.000 0.747 202 L CB -1.741 40.310 42.059 -0.014 0.000 0.896 202 L HN -0.066 nan 8.230 nan 0.000 0.432 203 T N -0.016 114.513 114.554 -0.042 0.000 2.746 203 T HA -0.123 4.208 4.350 -0.031 0.000 0.267 203 T C 1.689 176.353 174.700 -0.060 0.000 1.039 203 T CA 1.477 63.552 62.100 -0.042 0.000 1.142 203 T CB -0.328 68.520 68.868 -0.033 0.000 0.866 203 T HN 0.384 nan 8.240 nan 0.000 0.444 204 N N 1.430 120.091 118.700 -0.065 0.000 2.084 204 N HA 0.014 4.736 4.740 -0.031 0.000 0.190 204 N C 1.935 177.386 175.510 -0.099 0.000 1.030 204 N CA 0.905 53.919 53.050 -0.060 0.000 0.849 204 N CB -0.679 37.781 38.487 -0.045 0.000 1.012 204 N HN 0.322 nan 8.380 nan 0.000 0.423 205 L N 1.128 122.238 121.223 -0.189 0.000 1.994 205 L HA -0.140 4.181 4.340 -0.031 0.000 0.208 205 L C 1.958 178.329 176.870 -0.831 0.000 1.071 205 L CA 1.031 55.533 54.840 -0.563 0.000 0.745 205 L CB -0.476 41.285 42.059 -0.496 0.000 0.892 205 L HN 0.153 nan 8.230 nan 0.000 0.431 206 N N -0.685 117.784 118.700 -0.386 0.000 2.166 206 N HA -0.145 4.576 4.740 -0.031 0.000 0.186 206 N C 1.814 177.296 175.510 -0.047 0.000 1.019 206 N CA 1.819 54.767 53.050 -0.171 0.000 0.856 206 N CB -0.359 38.102 38.487 -0.042 0.000 0.993 206 N HN 0.328 nan 8.380 nan 0.000 0.426 207 T N 1.046 115.576 114.554 -0.039 0.000 2.708 207 T HA -0.044 4.287 4.350 -0.031 0.000 0.266 207 T C 2.001 176.778 174.700 0.128 0.000 1.037 207 T CA 1.346 63.477 62.100 0.053 0.000 1.146 207 T CB -0.257 68.636 68.868 0.042 0.000 0.865 207 T HN 0.328 nan 8.240 nan 0.000 0.435 208 A N 1.349 124.238 122.820 0.115 0.000 1.873 208 A HA 0.001 4.302 4.320 -0.031 0.000 0.215 208 A C 1.960 179.834 177.584 0.483 0.000 1.186 208 A CA 1.257 53.482 52.037 0.313 0.000 0.616 208 A CB -0.878 18.351 19.000 0.382 0.000 0.823 208 A HN 0.413 nan 8.150 nan 0.000 0.442 209 F N 0.974 121.059 119.950 0.225 0.000 2.134 209 F HA -0.129 4.382 4.527 -0.027 0.000 0.299 209 F C 2.060 177.966 175.800 0.176 0.000 1.097 209 F CA 1.000 59.126 58.000 0.210 0.000 1.264 209 F CB -1.150 37.894 39.000 0.074 0.000 1.001 209 F HN 0.252 nan 8.300 nan 0.000 0.479 210 D N -0.030 120.568 120.400 0.331 0.000 2.117 210 D HA -0.095 4.526 4.640 -0.031 0.000 0.198 210 D C 2.579 179.028 176.300 0.249 0.000 0.982 210 D CA 0.918 55.057 54.000 0.232 0.000 0.828 210 D CB -0.494 40.411 40.800 0.176 0.000 0.967 210 D HN 0.091 nan 8.370 nan 0.000 0.464 211 V N 1.487 121.575 119.914 0.289 0.000 2.358 211 V HA -0.205 3.896 4.120 -0.031 0.000 0.246 211 V C 2.527 178.813 176.094 0.319 0.000 1.047 211 V CA 1.740 64.251 62.300 0.351 0.000 1.035 211 V CB -0.708 31.271 31.823 0.260 0.000 0.658 211 V HN 0.169 nan 8.190 nan 0.000 0.452 212 A N -0.517 122.446 122.820 0.237 0.000 1.933 212 A HA -0.260 4.041 4.320 -0.031 0.000 0.218 212 A C 2.304 179.908 177.584 0.032 0.000 1.175 212 A CA 1.959 54.027 52.037 0.052 0.000 0.628 212 A CB -0.443 18.543 19.000 -0.024 0.000 0.814 212 A HN 0.632 nan 8.150 nan 0.000 0.444 213 E N -0.249 120.014 120.200 0.104 0.000 2.046 213 E HA -0.206 4.125 4.350 -0.031 0.000 0.190 213 E C 2.093 178.693 176.600 -0.001 0.000 0.982 213 E CA 1.399 57.828 56.400 0.048 0.000 0.800 213 E CB -0.136 29.608 29.700 0.073 0.000 0.756 213 E HN 0.616 nan 8.360 nan 0.000 0.449 214 K N -0.871 119.536 120.400 0.012 0.000 2.062 214 K HA -0.124 4.177 4.320 -0.031 0.000 0.205 214 K C 1.540 177.967 176.600 -0.287 0.000 1.051 214 K CA 1.282 57.473 56.287 -0.160 0.000 0.941 214 K CB 0.023 32.388 32.500 -0.226 0.000 0.719 214 K HN 0.173 nan 8.250 nan 0.000 0.440 215 Y N -0.386 119.917 120.300 0.005 0.000 2.524 215 Y HA 0.179 4.712 4.550 -0.028 0.000 0.270 215 Y C 1.372 177.247 175.900 -0.041 0.000 1.094 215 Y CA 0.107 58.207 58.100 -0.000 0.000 1.276 215 Y CB 0.556 39.038 38.460 0.036 0.000 1.130 215 Y HN -0.088 nan 8.280 nan 0.000 0.536 216 L N -0.452 120.800 121.223 0.047 0.000 2.693 216 L HA 0.195 4.516 4.340 -0.031 0.000 0.235 216 L C 0.088 176.859 176.870 -0.165 0.000 1.127 216 L CA 0.228 55.000 54.840 -0.113 0.000 0.914 216 L CB 0.094 41.980 42.059 -0.289 0.000 1.193 216 L HN 0.083 nan 8.230 nan 0.000 0.502 217 D N 1.429 121.761 120.400 -0.112 0.000 2.837 217 D HA -0.226 4.395 4.640 -0.031 0.000 0.230 217 D C -0.248 175.967 176.300 -0.141 0.000 1.152 217 D CA 0.669 54.598 54.000 -0.119 0.000 0.736 217 D CB -0.927 39.798 40.800 -0.124 0.000 1.084 217 D HN 0.330 nan 8.370 nan 0.000 0.429 218 I N 1.043 121.528 120.570 -0.143 0.000 2.328 218 I HA 0.333 4.484 4.170 -0.031 0.000 0.287 218 I C -1.737 174.379 176.117 -0.002 0.000 1.012 218 I CA -1.986 59.240 61.300 -0.123 0.000 1.195 218 I CB 1.394 39.232 38.000 -0.270 0.000 1.350 218 I HN -0.077 nan 8.210 nan 0.000 0.464 219 P HA 0.052 nan 4.420 nan 0.000 0.269 219 P C -0.925 176.427 177.300 0.087 0.000 1.215 219 P CA -0.377 62.742 63.100 0.031 0.000 0.780 219 P CB 0.663 32.362 31.700 -0.002 0.000 0.898 220 K N 2.774 123.179 120.400 0.010 0.000 2.402 220 K HA 0.131 4.432 4.320 -0.031 0.000 0.285 220 K C 1.157 177.632 176.600 -0.208 0.000 1.054 220 K CA 0.362 56.571 56.287 -0.131 0.000 1.001 220 K CB 0.094 32.533 32.500 -0.103 0.000 0.946 220 K HN 0.481 nan 8.250 nan 0.000 0.473 221 M N 2.606 121.948 119.600 -0.429 0.000 2.379 221 M HA 0.147 4.608 4.480 -0.031 0.000 0.265 221 M C -0.107 175.910 176.300 -0.471 0.000 1.095 221 M CA 0.252 55.363 55.300 -0.314 0.000 1.075 221 M CB 0.484 33.038 32.600 -0.077 0.000 1.443 221 M HN 0.375 nan 8.290 nan 0.000 0.519 222 L N 0.134 120.846 121.223 -0.852 0.000 2.342 222 L HA 0.443 4.764 4.340 -0.031 0.000 0.271 222 L C -0.466 176.168 176.870 -0.392 0.000 1.008 222 L CA -0.842 53.619 54.840 -0.632 0.000 0.818 222 L CB 1.716 43.300 42.059 -0.791 0.000 1.296 222 L HN -0.061 nan 8.230 nan 0.000 0.427 223 D N 1.429 121.756 120.400 -0.121 0.000 2.317 223 D HA 0.273 4.894 4.640 -0.031 0.000 0.234 223 D C 0.661 177.050 176.300 0.149 0.000 1.112 223 D CA -0.091 53.920 54.000 0.019 0.000 0.840 223 D CB 2.217 43.015 40.800 -0.002 0.000 1.078 223 D HN 0.675 nan 8.370 nan 0.000 0.486 224 A N 4.825 127.811 122.820 0.276 0.000 1.873 224 A HA -0.230 4.071 4.320 -0.031 0.000 0.218 224 A C 1.841 179.488 177.584 0.104 0.000 1.193 224 A CA 1.483 53.652 52.037 0.220 0.000 0.629 224 A CB -0.389 18.669 19.000 0.098 0.000 0.826 224 A HN 0.771 nan 8.150 nan 0.000 0.447 225 E N -0.449 119.793 120.200 0.070 0.000 2.118 225 E HA -0.196 4.135 4.350 -0.031 0.000 0.195 225 E C 1.416 178.033 176.600 0.028 0.000 0.992 225 E CA 1.180 57.603 56.400 0.039 0.000 0.804 225 E CB -0.226 29.490 29.700 0.027 0.000 0.741 225 E HN 0.560 nan 8.360 nan 0.000 0.458 226 D N 0.449 120.866 120.400 0.029 0.000 2.183 226 D HA -0.101 4.520 4.640 -0.031 0.000 0.203 226 D C 1.885 178.194 176.300 0.014 0.000 0.969 226 D CA 0.563 54.563 54.000 0.000 0.000 0.842 226 D CB 0.008 40.804 40.800 -0.006 0.000 0.957 226 D HN 0.119 nan 8.370 nan 0.000 0.484 227 I N 0.708 121.320 120.570 0.070 0.000 2.202 227 I HA -0.171 3.981 4.170 -0.031 0.000 0.242 227 I C 2.449 178.618 176.117 0.088 0.000 1.091 227 I CA 0.693 62.061 61.300 0.114 0.000 1.368 227 I CB -0.974 37.154 38.000 0.213 0.000 1.058 227 I HN -0.082 nan 8.210 nan 0.000 0.410 228 V N 1.015 120.970 119.914 0.068 0.000 2.427 228 V HA -0.126 3.975 4.120 -0.031 0.000 0.248 228 V C 2.522 178.626 176.094 0.017 0.000 1.051 228 V CA 1.900 64.227 62.300 0.045 0.000 1.048 228 V CB -1.251 30.591 31.823 0.032 0.000 0.666 228 V HN 0.509 nan 8.190 nan 0.000 0.456 229 G N -0.729 108.069 108.800 -0.003 0.000 2.623 229 G HA2 -0.055 3.886 3.960 -0.031 0.000 0.214 229 G HA3 -0.055 3.886 3.960 -0.031 0.000 0.214 229 G C 0.753 175.611 174.900 -0.069 0.000 1.138 229 G CA 0.481 45.560 45.100 -0.034 0.000 0.794 229 G HN 0.488 nan 8.290 nan 0.000 0.535 230 T N 1.523 116.035 114.554 -0.071 0.000 2.728 230 T HA 0.496 4.827 4.350 -0.031 0.000 0.296 230 T C 1.620 176.301 174.700 -0.032 0.000 0.940 230 T CA 0.128 62.167 62.100 -0.102 0.000 1.013 230 T CB 1.674 70.476 68.868 -0.110 0.000 0.912 230 T HN 0.187 nan 8.240 nan 0.000 0.484 231 A N 4.087 126.888 122.820 -0.032 0.000 1.896 231 A HA -0.152 4.149 4.320 -0.031 0.000 0.220 231 A C 1.438 179.036 177.584 0.023 0.000 1.206 231 A CA 1.498 53.535 52.037 -0.000 0.000 0.647 231 A CB -0.178 18.821 19.000 -0.003 0.000 0.828 231 A HN 0.713 nan 8.150 nan 0.000 0.455 232 R N 0.071 120.578 120.500 0.011 0.000 2.467 232 R HA 0.315 4.636 4.340 -0.031 0.000 0.299 232 R C -3.053 173.264 176.300 0.028 0.000 1.120 232 R CA -1.982 54.133 56.100 0.025 0.000 0.940 232 R CB 1.458 31.729 30.300 -0.049 0.000 1.161 232 R HN 0.198 nan 8.270 nan 0.000 0.506 233 P HA -0.010 nan 4.420 nan 0.000 0.269 233 P C -0.771 176.569 177.300 0.066 0.000 1.215 233 P CA -0.070 63.077 63.100 0.078 0.000 0.780 233 P CB 0.729 32.513 31.700 0.141 0.000 0.898 234 D N 0.703 121.107 120.400 0.007 0.000 2.434 234 D HA -0.064 4.557 4.640 -0.031 0.000 0.252 234 D C 1.592 177.889 176.300 -0.005 0.000 1.185 234 D CA 0.118 54.092 54.000 -0.044 0.000 0.886 234 D CB 0.564 41.287 40.800 -0.128 0.000 1.148 234 D HN 0.376 nan 8.370 nan 0.000 0.483 235 E N 3.213 123.429 120.200 0.027 0.000 2.204 235 E HA -0.221 4.111 4.350 -0.031 0.000 0.194 235 E C 1.121 177.692 176.600 -0.049 0.000 0.989 235 E CA 0.776 57.248 56.400 0.121 0.000 0.824 235 E CB 0.055 29.913 29.700 0.263 0.000 0.756 235 E HN 0.437 nan 8.360 nan 0.000 0.477 236 K N 0.785 121.020 120.400 -0.275 0.000 2.097 236 K HA -0.024 4.277 4.320 -0.031 0.000 0.205 236 K C 2.320 178.765 176.600 -0.259 0.000 1.050 236 K CA 1.108 57.006 56.287 -0.648 0.000 0.938 236 K CB -0.141 31.644 32.500 -1.192 0.000 0.718 236 K HN 0.208 nan 8.250 nan 0.000 0.442 237 A N 1.604 124.316 122.820 -0.181 0.000 1.873 237 A HA -0.127 4.174 4.320 -0.031 0.000 0.215 237 A C 2.134 179.732 177.584 0.024 0.000 1.186 237 A CA 1.222 53.215 52.037 -0.073 0.000 0.616 237 A CB -0.561 18.341 19.000 -0.162 0.000 0.823 237 A HN 0.149 nan 8.150 nan 0.000 0.442 238 I N -1.072 119.513 120.570 0.025 0.000 2.226 238 I HA -0.275 3.876 4.170 -0.031 0.000 0.245 238 I C 2.736 178.859 176.117 0.008 0.000 1.100 238 I CA 1.668 63.013 61.300 0.075 0.000 1.374 238 I CB -0.259 37.803 38.000 0.103 0.000 1.057 238 I HN 0.413 nan 8.210 nan 0.000 0.413 239 M N 0.204 119.744 119.600 -0.099 0.000 2.159 239 M HA -0.215 4.246 4.480 -0.031 0.000 0.263 239 M C 2.304 178.563 176.300 -0.068 0.000 1.063 239 M CA 1.892 56.988 55.300 -0.340 0.000 1.110 239 M CB -0.203 32.161 32.600 -0.393 0.000 1.374 239 M HN 0.215 nan 8.290 nan 0.000 0.411 240 T N -0.605 114.014 114.554 0.109 0.000 2.708 240 T HA -0.215 4.116 4.350 -0.031 0.000 0.266 240 T C 1.413 176.266 174.700 0.256 0.000 1.037 240 T CA 1.580 63.779 62.100 0.165 0.000 1.146 240 T CB -0.536 68.464 68.868 0.220 0.000 0.865 240 T HN 0.451 nan 8.240 nan 0.000 0.435 241 Y N 1.763 122.123 120.300 0.100 0.000 2.145 241 Y HA -0.115 4.415 4.550 -0.035 0.000 0.286 241 Y C 2.348 178.358 175.900 0.182 0.000 1.145 241 Y CA 0.460 58.636 58.100 0.125 0.000 1.148 241 Y CB -0.712 37.736 38.460 -0.021 0.000 0.981 241 Y HN -0.026 nan 8.280 nan 0.000 0.507 242 V N 0.137 120.091 119.914 0.066 0.000 2.407 242 V HA -0.295 3.806 4.120 -0.031 0.000 0.248 242 V C 2.580 178.759 176.094 0.142 0.000 1.055 242 V CA 2.023 64.316 62.300 -0.012 0.000 1.049 242 V CB -1.208 30.579 31.823 -0.061 0.000 0.662 242 V HN 0.631 nan 8.190 nan 0.000 0.455 243 S N -0.589 115.167 115.700 0.094 0.000 2.419 243 S HA -0.177 4.274 4.470 -0.031 0.000 0.233 243 S C 2.007 176.703 174.600 0.160 0.000 1.016 243 S CA 1.637 59.874 58.200 0.061 0.000 0.974 243 S CB -0.431 62.815 63.200 0.076 0.000 0.786 243 S HN 0.497 nan 8.310 nan 0.000 0.492 244 S N 0.936 116.785 115.700 0.249 0.000 2.406 244 S HA 0.159 4.610 4.470 -0.031 0.000 0.228 244 S C 1.265 175.893 174.600 0.047 0.000 1.020 244 S CA 0.853 59.177 58.200 0.206 0.000 0.965 244 S CB -0.484 62.818 63.200 0.170 0.000 0.798 244 S HN 0.551 nan 8.310 nan 0.000 0.488 245 F N 0.415 120.275 119.950 -0.150 0.000 2.146 245 F HA 0.007 4.515 4.527 -0.032 0.000 0.298 245 F C 2.108 177.793 175.800 -0.193 0.000 1.096 245 F CA 0.445 58.345 58.000 -0.167 0.000 1.275 245 F CB -0.979 38.124 39.000 0.172 0.000 1.008 245 F HN 0.218 nan 8.300 nan 0.000 0.480 246 Y N 0.405 120.591 120.300 -0.191 0.000 2.128 246 Y HA -0.312 4.219 4.550 -0.033 0.000 0.284 246 Y C 2.840 178.419 175.900 -0.536 0.000 1.154 246 Y CA 2.163 59.792 58.100 -0.785 0.000 1.149 246 Y CB -0.681 37.178 38.460 -1.002 0.000 0.976 246 Y HN 0.069 nan 8.280 nan 0.000 0.505 247 H N -0.679 118.323 119.070 -0.112 0.000 2.423 247 H HA -0.006 4.531 4.556 -0.031 0.000 0.297 247 H C 2.297 177.462 175.328 -0.273 0.000 1.075 247 H CA 1.070 57.028 56.048 -0.150 0.000 1.342 247 H CB -0.661 29.094 29.762 -0.010 0.000 1.395 247 H HN 0.520 nan 8.280 nan 0.000 0.530 248 A N 0.497 123.137 122.820 -0.301 0.000 2.014 248 A HA -0.082 4.219 4.320 -0.031 0.000 0.218 248 A C 1.336 178.640 177.584 -0.467 0.000 1.163 248 A CA 0.940 52.690 52.037 -0.478 0.000 0.652 248 A CB -0.478 18.047 19.000 -0.792 0.000 0.808 248 A HN 0.186 nan 8.150 nan 0.000 0.449 249 F N -0.044 119.768 119.950 -0.231 0.000 2.678 249 F HA 0.113 4.623 4.527 -0.027 0.000 0.305 249 F C 2.266 177.944 175.800 -0.203 0.000 1.090 249 F CA 0.135 57.995 58.000 -0.232 0.000 1.272 249 F CB -0.242 38.483 39.000 -0.460 0.000 1.060 249 F HN 0.260 nan 8.300 nan 0.000 0.576 250 S N -0.696 114.887 115.700 -0.194 0.000 2.461 250 S HA 0.207 4.659 4.470 -0.031 0.000 0.228 250 S C 2.044 176.631 174.600 -0.021 0.000 1.005 250 S CA 0.807 58.865 58.200 -0.236 0.000 0.942 250 S CB -0.372 62.628 63.200 -0.332 0.000 0.776 250 S HN 0.541 nan 8.310 nan 0.000 0.514 251 G N 0.653 109.448 108.800 -0.008 0.000 2.176 251 G HA2 -0.218 3.723 3.960 -0.031 0.000 0.253 251 G HA3 -0.218 3.723 3.960 -0.031 0.000 0.253 251 G C 0.968 175.831 174.900 -0.061 0.000 0.979 251 G CA 0.260 45.380 45.100 0.033 0.000 0.641 251 G HN 1.208 nan 8.290 nan 0.000 0.530 252 A N -0.090 122.610 122.820 -0.200 0.000 1.972 252 A HA 0.039 4.340 4.320 -0.031 0.000 0.219 252 A C 2.064 179.184 177.584 -0.773 0.000 1.169 252 A CA 2.300 53.925 52.037 -0.687 0.000 0.635 252 A CB -0.340 18.426 19.000 -0.390 0.000 0.810 252 A HN 0.743 nan 8.150 nan 0.000 0.446 253 Q N -0.521 119.063 119.800 -0.360 0.000 2.364 253 Q HA -0.174 4.147 4.340 -0.031 0.000 0.209 253 Q C 1.201 177.082 176.000 -0.198 0.000 0.977 253 Q CA 1.222 56.872 55.803 -0.256 0.000 0.885 253 Q CB -0.015 28.630 28.738 -0.155 0.000 0.941 253 Q HN 0.591 nan 8.270 nan 0.000 0.464 254 E N -0.318 119.784 120.200 -0.162 0.000 2.274 254 E HA -0.118 4.213 4.350 -0.031 0.000 0.194 254 E C 1.117 177.761 176.600 0.073 0.000 0.996 254 E CA 0.767 57.163 56.400 -0.008 0.000 0.840 254 E CB 0.108 29.860 29.700 0.085 0.000 0.772 254 E HN 0.606 nan 8.360 nan 0.000 0.491 255 F N -2.012 117.946 119.950 0.014 0.000 2.817 255 F HA 0.363 4.873 4.527 -0.029 0.000 0.333 255 F C 0.335 176.140 175.800 0.009 0.000 1.085 255 F CA -0.532 57.476 58.000 0.013 0.000 1.170 255 F CB 0.182 39.193 39.000 0.018 0.000 1.066 255 F HN -0.276 nan 8.300 nan 0.000 0.564 256 L N 2.208 123.266 121.223 -0.276 0.000 2.322 256 L HA 0.450 4.771 4.340 -0.031 0.000 0.281 256 L C -0.178 176.634 176.870 -0.098 0.000 1.014 256 L CA -0.893 53.866 54.840 -0.134 0.000 0.815 256 L CB 1.560 43.469 42.059 -0.251 0.000 1.247 256 L HN -0.065 nan 8.230 nan 0.000 0.421 257 E N 3.126 123.304 120.200 -0.036 0.000 2.289 257 E HA 0.171 4.502 4.350 -0.031 0.000 0.278 257 E C -1.483 175.085 176.600 -0.054 0.000 1.032 257 E CA -1.411 54.965 56.400 -0.039 0.000 0.854 257 E CB 1.477 31.168 29.700 -0.015 0.000 1.046 257 E HN 0.416 nan 8.360 nan 0.000 0.409 258 P HA -0.071 nan 4.420 nan 0.000 0.214 258 P C 0.126 177.391 177.300 -0.059 0.000 1.163 258 P CA 1.167 64.222 63.100 -0.075 0.000 0.889 258 P CB 0.218 31.867 31.700 -0.085 0.000 0.790 259 G N 0.000 108.770 108.800 -0.051 0.000 5.446 259 G HA2 0.000 3.941 3.960 -0.031 0.000 0.244 259 G HA3 0.000 3.941 3.960 -0.031 0.000 0.244 259 G CA 0.000 45.074 45.100 -0.044 0.000 0.502 259 G HN 0.000 nan 8.290 nan 0.000 0.925