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 2gf2_1_A DATA FIRST_RESID 40 DATA SEQUENCE MPVGFIGLGN MGNPMAKNLM KHGYPLIIYD VFPDACKEFQ DAGEQVVSSP DATA SEQUENCE ADVAEKADRI ITMLPTSINA IEAYSGANGI LKKVKKGSLL IDSSTIDPAV DATA SEQUENCE SKELAKEVEK MGAVFMDAPV SGGVGAARSG NLTFMVGGVE DEFAAAQELL DATA SEQUENCE GCMGSNVVYC GAVGTGQAAK ICNNMLLAIS MIGTAEAMNL GIRLGLDPKL DATA SEQUENCE LAKILNMSSG RCWSSDTYNP VPGVMDGVPS ANNYQGGFGT TLMAKDLGLA DATA SEQUENCE QDSATSTKSP ILLGSLAHQI YRMMCAKGYS KKDFSSVFQF LREEET 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 40 M HA 0.000 nan 4.480 nan 0.000 0.227 40 M C 0.000 176.368 176.300 0.113 0.000 1.140 40 M CA 0.000 55.342 55.300 0.070 0.000 0.988 40 M CB 0.000 32.640 32.600 0.066 0.000 1.302 41 P HA 0.729 nan 4.420 nan 0.000 0.278 41 P C -0.773 176.569 177.300 0.071 0.000 1.238 41 P CA -0.309 62.846 63.100 0.093 0.000 0.794 41 P CB 1.502 33.239 31.700 0.061 0.000 0.955 42 V N 1.961 121.917 119.914 0.069 0.000 2.448 42 V HA 0.522 4.642 4.120 -0.000 0.000 0.295 42 V C 0.953 177.063 176.094 0.027 0.000 1.025 42 V CA -0.550 61.753 62.300 0.005 0.000 0.859 42 V CB 1.526 33.308 31.823 -0.068 0.000 0.988 42 V HN 0.813 nan 8.190 nan 0.000 0.431 43 G N 2.775 111.570 108.800 -0.009 0.000 2.432 43 G HA2 0.512 4.472 3.960 -0.000 0.000 0.257 43 G HA3 0.512 4.472 3.960 -0.000 0.000 0.257 43 G C -1.297 173.611 174.900 0.014 0.000 1.238 43 G CA 0.000 45.101 45.100 0.001 0.000 0.838 43 G HN 0.455 nan 8.290 nan 0.000 0.547 44 F N 1.597 121.500 119.950 -0.078 0.000 2.562 44 F HA 0.553 5.080 4.527 -0.000 0.000 0.319 44 F C -0.449 175.304 175.800 -0.078 0.000 1.154 44 F CA -1.008 56.935 58.000 -0.094 0.000 0.931 44 F CB 1.823 40.739 39.000 -0.139 0.000 1.198 44 F HN 0.257 nan 8.300 nan 0.000 0.444 45 I N 4.827 125.398 120.570 0.002 0.000 2.382 45 I HA 0.662 4.832 4.170 -0.000 0.000 0.286 45 I C -0.067 176.113 176.117 0.105 0.000 1.002 45 I CA -0.656 60.694 61.300 0.084 0.000 1.135 45 I CB 1.623 39.639 38.000 0.027 0.000 1.288 45 I HN 0.785 nan 8.210 nan 0.000 0.448 46 G N 6.243 115.116 108.800 0.121 0.000 3.380 46 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.685 46 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.685 46 G C -0.866 174.132 174.900 0.164 0.000 1.136 46 G CA -0.945 44.218 45.100 0.105 0.000 1.011 46 G HN 0.571 nan 8.290 nan 0.000 0.471 47 L N 2.889 124.136 121.223 0.040 0.000 2.999 47 L HA 0.480 4.820 4.340 -0.000 0.000 0.263 47 L C 1.522 178.419 176.870 0.045 0.000 1.320 47 L CA -0.071 54.770 54.840 0.001 0.000 0.913 47 L CB 0.442 42.435 42.059 -0.110 0.000 1.296 47 L HN 0.753 nan 8.230 nan 0.000 0.546 48 G N -0.404 108.434 108.800 0.063 0.000 2.485 48 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.260 48 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.260 48 G C 0.776 175.717 174.900 0.069 0.000 1.459 48 G CA -0.310 44.827 45.100 0.060 0.000 1.060 48 G HN 0.324 nan 8.290 nan 0.000 0.546 49 N N -0.527 118.211 118.700 0.064 0.000 2.443 49 N HA -0.071 4.669 4.740 -0.000 0.000 0.184 49 N C 1.883 177.436 175.510 0.072 0.000 1.037 49 N CA 0.929 54.018 53.050 0.065 0.000 0.896 49 N CB -0.030 38.495 38.487 0.064 0.000 0.959 49 N HN 0.254 nan 8.380 nan 0.000 0.442 50 M N -1.325 118.324 119.600 0.080 0.000 2.858 50 M HA 0.216 4.696 4.480 -0.000 0.000 0.255 50 M C 2.168 178.535 176.300 0.111 0.000 1.336 50 M CA 0.553 55.906 55.300 0.088 0.000 1.220 50 M CB -1.187 31.464 32.600 0.084 0.000 1.252 50 M HN 0.036 nan 8.290 nan 0.000 0.538 51 G N 1.472 110.354 108.800 0.137 0.000 2.440 51 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 51 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 51 G C 1.433 176.261 174.900 -0.119 0.000 1.154 51 G CA 1.236 46.435 45.100 0.165 0.000 0.767 51 G HN 0.468 nan 8.290 nan 0.000 0.552 52 N N 1.388 120.089 118.700 0.001 0.000 2.025 52 N HA -0.098 4.642 4.740 -0.000 0.000 0.194 52 N C 0.009 175.579 175.510 0.100 0.000 1.044 52 N CA 1.903 55.028 53.050 0.125 0.000 0.851 52 N CB -0.855 37.743 38.487 0.186 0.000 1.036 52 N HN 0.201 nan 8.380 nan 0.000 0.422 53 P HA -0.085 nan 4.420 nan 0.000 0.220 53 P C 1.680 179.006 177.300 0.044 0.000 1.148 53 P CA 1.181 64.313 63.100 0.054 0.000 0.803 53 P CB -0.136 31.599 31.700 0.058 0.000 0.782 54 M N -0.222 119.390 119.600 0.020 0.000 2.099 54 M HA -0.090 4.390 4.480 -0.000 0.000 0.262 54 M C 2.378 178.632 176.300 -0.077 0.000 1.067 54 M CA 2.115 57.454 55.300 0.065 0.000 1.124 54 M CB -0.945 31.806 32.600 0.253 0.000 1.353 54 M HN -0.097 nan 8.290 nan 0.000 0.410 55 A N 0.391 122.922 122.820 -0.482 0.000 1.933 55 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 55 A C 2.096 179.662 177.584 -0.030 0.000 1.175 55 A CA 1.689 53.399 52.037 -0.546 0.000 0.628 55 A CB -0.543 17.869 19.000 -0.981 0.000 0.814 55 A HN 0.428 nan 8.150 nan 0.000 0.444 56 K N -0.347 120.104 120.400 0.085 0.000 2.097 56 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 56 K C 1.580 178.248 176.600 0.114 0.000 1.049 56 K CA 1.287 57.645 56.287 0.119 0.000 0.933 56 K CB -0.196 32.344 32.500 0.066 0.000 0.717 56 K HN 0.374 nan 8.250 nan 0.000 0.442 57 N N 1.056 119.830 118.700 0.122 0.000 2.244 57 N HA -0.086 4.654 4.740 -0.000 0.000 0.183 57 N C 1.757 177.433 175.510 0.277 0.000 1.016 57 N CA 0.849 54.015 53.050 0.192 0.000 0.866 57 N CB -0.076 38.519 38.487 0.181 0.000 0.980 57 N HN 0.146 nan 8.380 nan 0.000 0.430 58 L N 0.383 121.728 121.223 0.203 0.000 2.093 58 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 58 L C 2.243 179.318 176.870 0.341 0.000 1.085 58 L CA 0.886 55.885 54.840 0.265 0.000 0.755 58 L CB -0.301 41.849 42.059 0.150 0.000 0.904 58 L HN 0.138 nan 8.230 nan 0.000 0.435 59 M N -0.708 119.027 119.600 0.224 0.000 2.175 59 M HA -0.199 4.280 4.480 -0.000 0.000 0.264 59 M C 2.116 178.494 176.300 0.130 0.000 1.063 59 M CA 1.617 57.021 55.300 0.174 0.000 1.119 59 M CB -0.424 32.258 32.600 0.138 0.000 1.377 59 M HN 0.076 nan 8.290 nan 0.000 0.415 60 K N -0.499 119.980 120.400 0.132 0.000 2.209 60 K HA -0.142 4.178 4.320 -0.000 0.000 0.204 60 K C 1.220 177.800 176.600 -0.033 0.000 1.048 60 K CA 1.081 57.395 56.287 0.044 0.000 0.940 60 K CB -0.131 32.393 32.500 0.039 0.000 0.729 60 K HN 0.415 nan 8.250 nan 0.000 0.451 61 H N -1.578 117.538 119.070 0.076 0.000 2.539 61 H HA 0.130 4.686 4.556 -0.000 0.000 0.269 61 H C 0.908 176.164 175.328 -0.121 0.000 0.980 61 H CA 0.684 56.752 56.048 0.034 0.000 1.152 61 H CB 1.003 30.859 29.762 0.158 0.000 1.407 61 H HN 0.380 nan 8.280 nan 0.000 0.564 62 G N -0.508 108.291 108.800 -0.000 0.000 2.159 62 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.227 62 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.227 62 G C -0.512 174.304 174.900 -0.139 0.000 0.986 62 G CA -0.517 44.521 45.100 -0.104 0.000 0.651 62 G HN 0.279 nan 8.290 nan 0.000 0.523 63 Y N 1.501 121.846 120.300 0.074 0.000 2.436 63 Y HA 0.454 5.004 4.550 -0.000 0.000 0.336 63 Y C -1.686 174.248 175.900 0.057 0.000 1.049 63 Y CA -1.928 56.207 58.100 0.059 0.000 1.294 63 Y CB 0.825 39.322 38.460 0.061 0.000 1.179 63 Y HN 0.017 nan 8.280 nan 0.000 0.520 64 P HA 0.134 nan 4.420 nan 0.000 0.271 64 P C -1.060 176.326 177.300 0.144 0.000 1.216 64 P CA -0.151 63.029 63.100 0.133 0.000 0.776 64 P CB 0.766 32.522 31.700 0.094 0.000 0.881 65 L N 3.800 125.094 121.223 0.117 0.000 2.346 65 L HA 0.486 4.826 4.340 -0.000 0.000 0.274 65 L C -0.221 176.692 176.870 0.073 0.000 1.007 65 L CA -0.309 54.590 54.840 0.099 0.000 0.818 65 L CB 1.494 43.607 42.059 0.089 0.000 1.284 65 L HN 0.285 nan 8.230 nan 0.000 0.424 66 I N 4.395 125.002 120.570 0.062 0.000 2.355 66 I HA 0.409 4.579 4.170 -0.000 0.000 0.288 66 I C -0.683 175.466 176.117 0.053 0.000 0.999 66 I CA -0.338 60.992 61.300 0.050 0.000 1.163 66 I CB 1.185 39.207 38.000 0.037 0.000 1.316 66 I HN 0.238 nan 8.210 nan 0.000 0.454 67 I N 6.660 127.256 120.570 0.044 0.000 2.460 67 I HA 0.389 4.559 4.170 -0.000 0.000 0.298 67 I C -0.835 175.350 176.117 0.113 0.000 0.989 67 I CA -0.836 60.476 61.300 0.021 0.000 1.173 67 I CB 1.485 39.431 38.000 -0.090 0.000 1.338 67 I HN 0.471 nan 8.210 nan 0.000 0.456 68 Y N 4.071 124.353 120.300 -0.031 0.000 2.479 68 Y HA 0.542 5.092 4.550 -0.000 0.000 0.338 68 Y C -1.591 174.302 175.900 -0.012 0.000 1.055 68 Y CA -0.895 57.192 58.100 -0.021 0.000 1.023 68 Y CB 1.945 40.391 38.460 -0.025 0.000 1.287 68 Y HN 0.684 nan 8.280 nan 0.000 0.447 69 D N 3.048 122.902 120.400 -0.909 0.000 2.857 69 D HA 0.272 4.912 4.640 -0.000 0.000 0.227 69 D C -0.229 175.448 176.300 -1.038 0.000 1.192 69 D CA -0.561 52.968 54.000 -0.786 0.000 0.857 69 D CB 2.523 43.134 40.800 -0.315 0.000 1.645 69 D HN 0.437 nan 8.370 nan 0.000 0.482 70 V N 2.798 122.329 119.914 -0.639 0.000 2.594 70 V HA 0.011 4.131 4.120 -0.000 0.000 0.253 70 V C 0.129 176.128 176.094 -0.158 0.000 1.069 70 V CA 1.305 63.442 62.300 -0.273 0.000 1.082 70 V CB -0.450 31.354 31.823 -0.032 0.000 0.680 70 V HN 0.427 nan 8.190 nan 0.000 0.469 71 F N 2.302 122.158 119.950 -0.157 0.000 2.375 71 F HA 0.412 4.938 4.527 -0.000 0.000 0.362 71 F C -0.872 174.877 175.800 -0.086 0.000 1.129 71 F CA -3.009 54.941 58.000 -0.082 0.000 1.154 71 F CB 0.929 39.901 39.000 -0.048 0.000 1.205 71 F HN 0.116 nan 8.300 nan 0.000 0.513 72 P HA -0.153 nan 4.420 nan 0.000 0.220 72 P C 0.790 178.089 177.300 -0.001 0.000 1.148 72 P CA 1.233 64.318 63.100 -0.024 0.000 0.803 72 P CB 0.435 32.137 31.700 0.003 0.000 0.782 73 D N 0.358 120.759 120.400 0.001 0.000 2.178 73 D HA -0.070 4.570 4.640 -0.000 0.000 0.202 73 D C 2.029 178.348 176.300 0.031 0.000 0.974 73 D CA 1.330 55.339 54.000 0.015 0.000 0.841 73 D CB -0.733 40.073 40.800 0.010 0.000 0.953 73 D HN 0.134 nan 8.370 nan 0.000 0.478 74 A N -0.547 122.289 122.820 0.026 0.000 2.167 74 A HA -0.048 4.272 4.320 -0.000 0.000 0.214 74 A C 2.041 179.706 177.584 0.135 0.000 1.151 74 A CA 0.494 52.569 52.037 0.064 0.000 0.735 74 A CB -0.334 18.682 19.000 0.027 0.000 0.802 74 A HN 0.326 nan 8.150 nan 0.000 0.467 75 C N -1.606 117.749 119.300 0.091 0.000 2.611 75 C HA 0.253 4.713 4.460 -0.000 0.000 0.282 75 C C 3.119 178.221 174.990 0.186 0.000 1.321 75 C CA 0.739 59.838 59.018 0.135 0.000 1.747 75 C CB -0.340 27.420 27.740 0.034 0.000 2.124 75 C HN 0.718 nan 8.230 nan 0.000 0.531 76 K N 1.373 121.838 120.400 0.108 0.000 2.103 76 K HA -0.244 4.076 4.320 -0.000 0.000 0.207 76 K C 1.720 178.351 176.600 0.052 0.000 1.048 76 K CA 2.125 58.454 56.287 0.070 0.000 0.930 76 K CB -0.880 31.641 32.500 0.036 0.000 0.716 76 K HN 0.719 nan 8.250 nan 0.000 0.444 77 E N -1.248 118.967 120.200 0.025 0.000 2.085 77 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 77 E C 1.793 178.270 176.600 -0.203 0.000 0.994 77 E CA 1.587 57.907 56.400 -0.135 0.000 0.801 77 E CB -0.197 29.337 29.700 -0.276 0.000 0.743 77 E HN 0.700 nan 8.360 nan 0.000 0.453 78 F N 0.409 120.348 119.950 -0.018 0.000 2.335 78 F HA -0.004 4.523 4.527 -0.000 0.000 0.296 78 F C 2.582 178.380 175.800 -0.002 0.000 1.091 78 F CA 0.723 58.714 58.000 -0.015 0.000 1.399 78 F CB -0.215 38.772 39.000 -0.023 0.000 1.067 78 F HN 0.041 nan 8.300 nan 0.000 0.520 79 Q N 0.469 120.373 119.800 0.173 0.000 2.119 79 Q HA -0.185 4.155 4.340 -0.000 0.000 0.201 79 Q C 1.204 177.237 176.000 0.056 0.000 0.972 79 Q CA 1.539 57.403 55.803 0.102 0.000 0.847 79 Q CB -0.060 28.727 28.738 0.082 0.000 0.903 79 Q HN 0.228 nan 8.270 nan 0.000 0.433 80 D N -0.508 119.909 120.400 0.029 0.000 2.384 80 D HA -0.078 4.562 4.640 -0.000 0.000 0.222 80 D C 0.451 176.749 176.300 -0.004 0.000 0.976 80 D CA 0.932 54.933 54.000 0.003 0.000 0.915 80 D CB 0.258 41.046 40.800 -0.020 0.000 0.896 80 D HN 0.320 nan 8.370 nan 0.000 0.523 81 A N -1.089 121.734 122.820 0.005 0.000 2.571 81 A HA 0.552 4.872 4.320 -0.000 0.000 0.274 81 A C 1.448 179.050 177.584 0.030 0.000 1.196 81 A CA 0.420 52.458 52.037 0.001 0.000 0.957 81 A CB 0.369 19.350 19.000 -0.032 0.000 1.150 81 A HN 0.107 nan 8.150 nan 0.000 0.539 82 G N -0.219 108.607 108.800 0.043 0.000 2.131 82 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.223 82 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.223 82 G C -0.341 174.598 174.900 0.066 0.000 0.990 82 G CA 0.127 45.256 45.100 0.047 0.000 0.671 82 G HN 0.409 nan 8.290 nan 0.000 0.521 83 E N 0.314 120.571 120.200 0.095 0.000 2.242 83 E HA 0.363 4.713 4.350 -0.000 0.000 0.275 83 E C 0.220 176.874 176.600 0.091 0.000 1.002 83 E CA -0.562 55.903 56.400 0.108 0.000 0.841 83 E CB 1.070 30.869 29.700 0.165 0.000 1.109 83 E HN 0.450 nan 8.360 nan 0.000 0.394 84 Q N 1.581 121.425 119.800 0.073 0.000 2.307 84 Q HA 0.230 4.569 4.340 -0.000 0.000 0.259 84 Q C -0.871 175.166 176.000 0.062 0.000 0.998 84 Q CA -0.317 55.522 55.803 0.061 0.000 0.923 84 Q CB 0.862 29.629 28.738 0.049 0.000 1.196 84 Q HN 0.217 nan 8.270 nan 0.000 0.416 85 V N 5.421 125.375 119.914 0.067 0.000 2.407 85 V HA 0.314 4.434 4.120 -0.000 0.000 0.278 85 V C 0.336 176.476 176.094 0.078 0.000 1.037 85 V CA -0.422 61.922 62.300 0.074 0.000 0.900 85 V CB 1.149 33.018 31.823 0.076 0.000 0.983 85 V HN 0.623 nan 8.190 nan 0.000 0.459 86 V N 2.529 122.503 119.914 0.100 0.000 3.234 86 V HA 0.677 4.797 4.120 -0.000 0.000 0.317 86 V C 0.884 177.066 176.094 0.147 0.000 1.147 86 V CA 0.179 62.530 62.300 0.086 0.000 1.037 86 V CB 1.753 33.599 31.823 0.039 0.000 1.148 86 V HN 0.781 nan 8.190 nan 0.000 0.455 87 S N -0.589 115.151 115.700 0.067 0.000 2.503 87 S HA 0.302 4.772 4.470 -0.000 0.000 0.215 87 S C 0.732 175.263 174.600 -0.115 0.000 1.003 87 S CA 0.412 58.658 58.200 0.077 0.000 0.910 87 S CB -0.454 62.766 63.200 0.034 0.000 0.790 87 S HN 1.820 nan 8.310 nan 0.000 0.514 88 S N -0.208 115.267 115.700 -0.374 0.000 2.596 88 S HA 0.610 5.080 4.470 -0.000 0.000 0.270 88 S C -2.958 171.213 174.600 -0.715 0.000 1.155 88 S CA -1.202 56.536 58.200 -0.769 0.000 0.827 88 S CB 1.295 64.272 63.200 -0.371 0.000 1.130 88 S HN -0.094 nan 8.310 nan 0.000 0.467 89 P HA 0.002 nan 4.420 nan 0.000 0.216 89 P C 1.609 178.769 177.300 -0.233 0.000 1.150 89 P CA 2.058 64.946 63.100 -0.352 0.000 0.837 89 P CB -0.211 31.321 31.700 -0.279 0.000 0.786 90 A N 0.084 122.776 122.820 -0.214 0.000 1.908 90 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 90 A C 1.954 179.470 177.584 -0.113 0.000 1.181 90 A CA 2.205 54.159 52.037 -0.138 0.000 0.627 90 A CB -1.486 17.447 19.000 -0.113 0.000 0.818 90 A HN 0.097 nan 8.150 nan 0.000 0.445 91 D N -0.500 119.823 120.400 -0.129 0.000 2.219 91 D HA -0.060 4.580 4.640 -0.000 0.000 0.205 91 D C 2.001 178.263 176.300 -0.062 0.000 0.970 91 D CA 1.108 55.058 54.000 -0.084 0.000 0.851 91 D CB -0.278 40.474 40.800 -0.079 0.000 0.943 91 D HN 0.240 nan 8.370 nan 0.000 0.488 92 V N 1.218 121.085 119.914 -0.079 0.000 2.307 92 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 92 V C 2.495 178.557 176.094 -0.053 0.000 1.045 92 V CA 1.794 64.064 62.300 -0.049 0.000 1.024 92 V CB -0.810 30.984 31.823 -0.048 0.000 0.651 92 V HN 0.194 nan 8.190 nan 0.000 0.449 93 A N -0.721 122.055 122.820 -0.074 0.000 2.019 93 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 93 A C 2.252 179.813 177.584 -0.040 0.000 1.164 93 A CA 1.735 53.736 52.037 -0.062 0.000 0.644 93 A CB -0.495 18.461 19.000 -0.073 0.000 0.805 93 A HN 0.618 nan 8.150 nan 0.000 0.449 94 E N -0.420 119.756 120.200 -0.039 0.000 2.204 94 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 94 E C 1.398 177.988 176.600 -0.016 0.000 0.989 94 E CA 1.128 57.513 56.400 -0.027 0.000 0.824 94 E CB 0.015 29.698 29.700 -0.029 0.000 0.756 94 E HN 0.623 nan 8.360 nan 0.000 0.477 95 K N -1.263 119.128 120.400 -0.015 0.000 2.412 95 K HA 0.277 4.597 4.320 -0.000 0.000 0.202 95 K C -0.403 176.197 176.600 -0.000 0.000 1.102 95 K CA 0.064 56.349 56.287 -0.004 0.000 1.027 95 K CB 1.721 34.222 32.500 0.002 0.000 0.931 95 K HN -0.076 nan 8.250 nan 0.000 0.557 96 A N 1.816 124.631 122.820 -0.009 0.000 2.356 96 A HA 0.268 4.588 4.320 -0.000 0.000 0.310 96 A C -0.562 177.011 177.584 -0.018 0.000 1.075 96 A CA -0.694 51.338 52.037 -0.009 0.000 0.746 96 A CB 0.903 19.896 19.000 -0.012 0.000 1.221 96 A HN 0.181 nan 8.150 nan 0.000 0.443 97 D N 1.203 121.595 120.400 -0.013 0.000 2.339 97 D HA 0.029 4.669 4.640 -0.000 0.000 0.217 97 D C 0.365 176.647 176.300 -0.030 0.000 1.050 97 D CA 0.184 54.174 54.000 -0.016 0.000 0.856 97 D CB 0.153 40.949 40.800 -0.007 0.000 0.922 97 D HN 0.540 nan 8.370 nan 0.000 0.518 98 R N 0.547 121.020 120.500 -0.045 0.000 2.532 98 R HA 0.669 5.009 4.340 -0.000 0.000 0.297 98 R C -1.103 175.138 176.300 -0.098 0.000 0.984 98 R CA -0.775 55.279 56.100 -0.077 0.000 0.884 98 R CB 1.197 31.437 30.300 -0.099 0.000 1.182 98 R HN -0.049 nan 8.270 nan 0.000 0.442 99 I N 3.768 124.265 120.570 -0.121 0.000 2.582 99 I HA 0.446 4.615 4.170 -0.000 0.000 0.292 99 I C -0.463 175.517 176.117 -0.228 0.000 1.066 99 I CA -1.123 60.082 61.300 -0.158 0.000 1.053 99 I CB 2.382 40.294 38.000 -0.147 0.000 1.241 99 I HN 0.510 nan 8.210 nan 0.000 0.421 100 I N 4.397 124.752 120.570 -0.358 0.000 2.404 100 I HA 0.386 4.556 4.170 -0.000 0.000 0.293 100 I C 0.001 175.746 176.117 -0.620 0.000 0.992 100 I CA -0.300 60.687 61.300 -0.521 0.000 1.149 100 I CB 2.093 39.650 38.000 -0.740 0.000 1.315 100 I HN 0.577 nan 8.210 nan 0.000 0.446 101 T N 3.373 117.708 114.554 -0.365 0.000 2.797 101 T HA 0.695 5.045 4.350 -0.000 0.000 0.279 101 T C -0.501 174.110 174.700 -0.149 0.000 0.991 101 T CA -0.716 61.251 62.100 -0.223 0.000 0.979 101 T CB 1.730 70.597 68.868 -0.002 0.000 0.943 101 T HN 0.401 nan 8.240 nan 0.000 0.444 102 M N 4.247 123.800 119.600 -0.077 0.000 1.996 102 M HA 0.552 5.032 4.480 -0.000 0.000 0.268 102 M C -2.149 174.199 176.300 0.081 0.000 0.888 102 M CA -1.080 54.246 55.300 0.043 0.000 0.939 102 M CB -0.057 32.644 32.600 0.168 0.000 1.736 102 M HN 0.722 nan 8.290 nan 0.000 0.407 103 L N 4.950 126.217 121.223 0.074 0.000 2.323 103 L HA 0.710 5.050 4.340 -0.000 0.000 0.265 103 L C -1.596 175.312 176.870 0.063 0.000 1.012 103 L CA -1.704 53.180 54.840 0.075 0.000 0.820 103 L CB 1.853 43.966 42.059 0.090 0.000 1.334 103 L HN 0.368 nan 8.230 nan 0.000 0.427 104 P HA 0.048 nan 4.420 nan 0.000 0.225 104 P C -0.185 177.136 177.300 0.035 0.000 1.156 104 P CA 0.771 63.896 63.100 0.041 0.000 0.787 104 P CB 0.367 32.088 31.700 0.034 0.000 0.802 105 T N -2.421 112.157 114.554 0.041 0.000 2.864 105 T HA 0.237 4.587 4.350 -0.000 0.000 0.299 105 T C 0.906 175.630 174.700 0.039 0.000 1.166 105 T CA -0.424 61.695 62.100 0.033 0.000 1.007 105 T CB 1.599 70.484 68.868 0.029 0.000 1.219 105 T HN -0.382 nan 8.240 nan 0.000 0.506 106 S N 0.802 116.518 115.700 0.026 0.000 2.370 106 S HA -0.124 4.346 4.470 -0.000 0.000 0.226 106 S C 2.205 176.824 174.600 0.031 0.000 1.033 106 S CA 1.889 60.102 58.200 0.022 0.000 1.011 106 S CB -0.689 62.514 63.200 0.004 0.000 0.852 106 S HN 0.725 nan 8.310 nan 0.000 0.457 107 I N 0.795 121.384 120.570 0.030 0.000 2.179 107 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 107 I C 1.760 177.909 176.117 0.054 0.000 1.088 107 I CA 1.824 63.145 61.300 0.035 0.000 1.357 107 I CB -0.880 37.137 38.000 0.028 0.000 1.051 107 I HN 0.199 nan 8.210 nan 0.000 0.409 108 N N 1.702 120.438 118.700 0.060 0.000 2.166 108 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 108 N C 2.073 177.650 175.510 0.110 0.000 1.019 108 N CA 1.213 54.309 53.050 0.077 0.000 0.856 108 N CB -0.287 38.242 38.487 0.070 0.000 0.993 108 N HN 0.523 nan 8.380 nan 0.000 0.426 109 A N 1.995 124.888 122.820 0.121 0.000 1.858 109 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 109 A C 2.235 179.972 177.584 0.255 0.000 1.190 109 A CA 1.192 53.347 52.037 0.196 0.000 0.617 109 A CB -0.852 18.236 19.000 0.147 0.000 0.827 109 A HN 0.460 nan 8.150 nan 0.000 0.443 110 I N -2.312 118.339 120.570 0.136 0.000 2.493 110 I HA -0.123 4.047 4.170 -0.000 0.000 0.254 110 I C 2.037 178.233 176.117 0.131 0.000 1.160 110 I CA 2.340 63.708 61.300 0.113 0.000 1.445 110 I CB -0.405 37.613 38.000 0.030 0.000 1.086 110 I HN 0.332 nan 8.210 nan 0.000 0.433 111 E N 2.158 122.422 120.200 0.107 0.000 2.106 111 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 111 E C 2.205 178.851 176.600 0.076 0.000 0.984 111 E CA 1.613 58.061 56.400 0.079 0.000 0.806 111 E CB -0.200 29.539 29.700 0.066 0.000 0.750 111 E HN 0.570 nan 8.360 nan 0.000 0.458 112 A N -0.795 122.086 122.820 0.102 0.000 1.972 112 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 112 A C 1.714 179.233 177.584 -0.109 0.000 1.169 112 A CA 1.367 53.409 52.037 0.009 0.000 0.635 112 A CB -0.606 18.404 19.000 0.017 0.000 0.810 112 A HN 0.429 nan 8.150 nan 0.000 0.446 113 Y N -1.076 119.238 120.300 0.022 0.000 2.239 113 Y HA 0.053 4.603 4.550 -0.000 0.000 0.293 113 Y C 2.691 178.590 175.900 -0.002 0.000 1.126 113 Y CA 1.497 59.608 58.100 0.019 0.000 1.128 113 Y CB 0.062 38.544 38.460 0.037 0.000 1.066 113 Y HN 0.201 nan 8.280 nan 0.000 0.516 114 S N -0.351 115.450 115.700 0.168 0.000 2.535 114 S HA 0.182 4.652 4.470 -0.000 0.000 0.214 114 S C 1.043 175.667 174.600 0.040 0.000 0.980 114 S CA 0.190 58.438 58.200 0.080 0.000 0.907 114 S CB -0.357 62.876 63.200 0.055 0.000 0.790 114 S HN 0.417 nan 8.310 nan 0.000 0.510 115 G N 0.739 109.560 108.800 0.035 0.000 2.684 115 G HA2 0.414 4.374 3.960 -0.000 0.000 0.255 115 G HA3 0.414 4.374 3.960 -0.000 0.000 0.255 115 G C 1.109 176.005 174.900 -0.006 0.000 1.219 115 G CA 0.004 45.111 45.100 0.013 0.000 0.901 115 G HN 0.292 nan 8.290 nan 0.000 0.548 116 A N -0.111 122.703 122.820 -0.010 0.000 1.978 116 A HA -0.056 4.264 4.320 -0.000 0.000 0.220 116 A C 1.608 179.171 177.584 -0.035 0.000 1.170 116 A CA 1.401 53.428 52.037 -0.018 0.000 0.636 116 A CB -0.114 18.878 19.000 -0.012 0.000 0.810 116 A HN 0.505 nan 8.150 nan 0.000 0.448 117 N N -0.308 118.358 118.700 -0.056 0.000 2.416 117 N HA 0.205 4.945 4.740 -0.000 0.000 0.267 117 N C 0.349 175.783 175.510 -0.126 0.000 1.294 117 N CA 0.482 53.476 53.050 -0.093 0.000 0.891 117 N CB 0.715 39.133 38.487 -0.115 0.000 1.238 117 N HN 0.350 nan 8.380 nan 0.000 0.508 118 G N 0.085 108.833 108.800 -0.086 0.000 2.562 118 G HA2 0.337 4.297 3.960 -0.000 0.000 0.275 118 G HA3 0.337 4.297 3.960 -0.000 0.000 0.275 118 G C 1.365 176.200 174.900 -0.109 0.000 1.196 118 G CA -0.560 44.484 45.100 -0.095 0.000 0.908 118 G HN 0.103 nan 8.290 nan 0.000 0.524 119 I N -0.209 120.264 120.570 -0.162 0.000 2.185 119 I HA -0.248 3.922 4.170 -0.000 0.000 0.246 119 I C 2.603 178.682 176.117 -0.063 0.000 1.088 119 I CA 1.113 62.316 61.300 -0.161 0.000 1.347 119 I CB -0.166 37.656 38.000 -0.296 0.000 1.041 119 I HN 0.359 nan 8.210 nan 0.000 0.415 120 L N 0.280 121.497 121.223 -0.010 0.000 2.265 120 L HA -0.189 4.150 4.340 -0.000 0.000 0.215 120 L C 2.405 179.276 176.870 0.001 0.000 1.117 120 L CA 0.873 55.729 54.840 0.027 0.000 0.782 120 L CB -0.540 41.555 42.059 0.060 0.000 0.914 120 L HN 0.216 nan 8.230 nan 0.000 0.441 121 K N 0.511 120.899 120.400 -0.019 0.000 2.211 121 K HA -0.071 4.249 4.320 -0.000 0.000 0.203 121 K C 1.202 177.788 176.600 -0.024 0.000 1.050 121 K CA 1.147 57.421 56.287 -0.022 0.000 0.945 121 K CB 0.049 32.529 32.500 -0.033 0.000 0.732 121 K HN 0.366 nan 8.250 nan 0.000 0.451 122 K N 0.291 120.673 120.400 -0.030 0.000 2.562 122 K HA 0.132 4.451 4.320 -0.000 0.000 0.201 122 K C -0.373 176.214 176.600 -0.023 0.000 1.131 122 K CA -0.135 56.136 56.287 -0.028 0.000 1.059 122 K CB 1.537 34.014 32.500 -0.038 0.000 0.913 122 K HN -0.175 nan 8.250 nan 0.000 0.563 123 V N 2.943 122.848 119.914 -0.016 0.000 2.585 123 V HA 0.026 4.146 4.120 -0.000 0.000 0.296 123 V C -0.159 175.935 176.094 0.000 0.000 1.035 123 V CA 0.195 62.491 62.300 -0.006 0.000 1.084 123 V CB 0.307 32.139 31.823 0.014 0.000 0.953 123 V HN 0.140 nan 8.190 nan 0.000 0.483 124 K N 4.834 125.233 120.400 -0.001 0.000 2.118 124 K HA 0.304 4.624 4.320 -0.000 0.000 0.264 124 K C -0.094 176.510 176.600 0.007 0.000 1.000 124 K CA -0.682 55.606 56.287 0.001 0.000 0.929 124 K CB 1.101 33.600 32.500 -0.002 0.000 1.021 124 K HN 0.529 nan 8.250 nan 0.000 0.463 125 K N 0.098 120.502 120.400 0.007 0.000 2.485 125 K HA 0.093 4.413 4.320 -0.000 0.000 0.277 125 K C 1.113 177.718 176.600 0.008 0.000 0.990 125 K CA 0.823 57.116 56.287 0.010 0.000 0.994 125 K CB 0.155 32.660 32.500 0.008 0.000 0.906 125 K HN 0.985 nan 8.250 nan 0.000 0.488 126 G N 1.104 109.910 108.800 0.011 0.000 2.179 126 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 126 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 126 G C 0.321 175.224 174.900 0.005 0.000 0.977 126 G CA 0.319 45.424 45.100 0.008 0.000 0.641 126 G HN 0.679 nan 8.290 nan 0.000 0.533 127 S N -0.073 115.632 115.700 0.008 0.000 2.549 127 S HA 0.416 4.886 4.470 -0.000 0.000 0.286 127 S C 0.201 174.803 174.600 0.003 0.000 1.314 127 S CA -0.053 58.149 58.200 0.003 0.000 1.062 127 S CB 1.306 64.511 63.200 0.008 0.000 0.865 127 S HN 0.809 nan 8.310 nan 0.000 0.498 128 L N 5.674 126.885 121.223 -0.021 0.000 2.264 128 L HA 0.535 4.874 4.340 -0.000 0.000 0.289 128 L C -1.156 175.681 176.870 -0.055 0.000 1.044 128 L CA 0.073 54.890 54.840 -0.038 0.000 0.807 128 L CB 0.251 42.270 42.059 -0.067 0.000 1.192 128 L HN 0.547 nan 8.230 nan 0.000 0.425 129 L N 6.889 128.087 121.223 -0.042 0.000 2.325 129 L HA 0.560 4.900 4.340 -0.000 0.000 0.281 129 L C -0.741 175.999 176.870 -0.216 0.000 1.004 129 L CA -0.419 54.392 54.840 -0.047 0.000 0.823 129 L CB 1.726 43.877 42.059 0.154 0.000 1.236 129 L HN 0.526 nan 8.230 nan 0.000 0.415 130 I N 2.313 122.740 120.570 -0.237 0.000 2.410 130 I HA 0.235 4.405 4.170 -0.000 0.000 0.286 130 I C -0.853 175.105 176.117 -0.266 0.000 1.009 130 I CA -0.349 60.758 61.300 -0.322 0.000 1.111 130 I CB 2.107 39.960 38.000 -0.246 0.000 1.262 130 I HN 0.491 nan 8.210 nan 0.000 0.443 131 D N 3.745 123.929 120.400 -0.361 0.000 2.373 131 D HA 0.273 4.913 4.640 -0.000 0.000 0.227 131 D C 0.400 176.667 176.300 -0.055 0.000 1.091 131 D CA 0.001 53.928 54.000 -0.120 0.000 0.840 131 D CB 1.362 42.158 40.800 -0.007 0.000 1.060 131 D HN 0.320 nan 8.370 nan 0.000 0.502 132 S N 1.127 116.820 115.700 -0.011 0.000 2.556 132 S HA 0.074 4.544 4.470 -0.000 0.000 0.216 132 S C 0.459 175.078 174.600 0.032 0.000 0.970 132 S CA -0.402 57.824 58.200 0.044 0.000 0.912 132 S CB 0.132 63.400 63.200 0.112 0.000 0.790 132 S HN 0.464 nan 8.310 nan 0.000 0.504 133 S N 2.376 118.101 115.700 0.042 0.000 2.563 133 S HA 0.080 4.550 4.470 -0.000 0.000 0.284 133 S C 0.341 174.960 174.600 0.031 0.000 1.331 133 S CA 0.168 58.396 58.200 0.048 0.000 1.047 133 S CB 0.464 63.709 63.200 0.074 0.000 0.859 133 S HN 0.249 nan 8.310 nan 0.000 0.514 134 T N 3.744 118.309 114.554 0.019 0.000 2.738 134 T HA 0.566 4.916 4.350 -0.000 0.000 0.298 134 T C 0.219 174.923 174.700 0.007 0.000 0.962 134 T CA -0.388 61.713 62.100 0.003 0.000 0.972 134 T CB -0.612 68.249 68.868 -0.011 0.000 0.928 134 T HN 0.573 nan 8.240 nan 0.000 0.474 135 I N -0.772 119.801 120.570 0.005 0.000 3.279 135 I HA 0.590 4.759 4.170 -0.000 0.000 0.315 135 I C -0.726 175.382 176.117 -0.015 0.000 1.187 135 I CA -1.342 59.959 61.300 0.001 0.000 0.953 135 I CB 1.821 39.830 38.000 0.016 0.000 1.279 135 I HN 0.236 nan 8.210 nan 0.000 0.465 136 D N 3.088 123.474 120.400 -0.023 0.000 2.487 136 D HA 0.085 4.725 4.640 -0.000 0.000 0.243 136 D C -1.745 174.533 176.300 -0.036 0.000 1.154 136 D CA -0.912 53.068 54.000 -0.034 0.000 0.876 136 D CB 1.650 42.429 40.800 -0.036 0.000 1.161 136 D HN 0.325 nan 8.370 nan 0.000 0.478 137 P HA -0.178 nan 4.420 nan 0.000 0.216 137 P C 0.965 178.234 177.300 -0.051 0.000 1.153 137 P CA 1.716 64.795 63.100 -0.036 0.000 0.858 137 P CB 0.106 31.782 31.700 -0.040 0.000 0.789 138 A N -0.813 121.975 122.820 -0.055 0.000 1.972 138 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 138 A C 2.291 179.822 177.584 -0.090 0.000 1.169 138 A CA 1.813 53.811 52.037 -0.065 0.000 0.635 138 A CB -1.673 17.295 19.000 -0.053 0.000 0.810 138 A HN 0.067 nan 8.150 nan 0.000 0.446 139 V N -0.353 119.508 119.914 -0.088 0.000 2.358 139 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 139 V C 2.720 178.695 176.094 -0.197 0.000 1.047 139 V CA 2.131 64.361 62.300 -0.117 0.000 1.035 139 V CB -0.858 30.917 31.823 -0.080 0.000 0.658 139 V HN 0.543 nan 8.190 nan 0.000 0.452 140 S N -0.244 115.361 115.700 -0.159 0.000 2.359 140 S HA -0.248 4.222 4.470 -0.000 0.000 0.224 140 S C 2.009 176.374 174.600 -0.392 0.000 1.035 140 S CA 1.680 59.746 58.200 -0.223 0.000 1.018 140 S CB -0.295 62.926 63.200 0.035 0.000 0.876 140 S HN 0.587 nan 8.310 nan 0.000 0.448 141 K N 0.944 121.215 120.400 -0.215 0.000 2.032 141 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 141 K C 2.224 178.679 176.600 -0.242 0.000 1.048 141 K CA 1.446 57.619 56.287 -0.190 0.000 0.927 141 K CB -0.212 32.223 32.500 -0.109 0.000 0.712 141 K HN 0.449 nan 8.250 nan 0.000 0.441 142 E N 0.905 120.968 120.200 -0.228 0.000 2.058 142 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 142 E C 2.134 178.556 176.600 -0.296 0.000 0.997 142 E CA 1.065 57.341 56.400 -0.208 0.000 0.801 142 E CB -0.144 29.459 29.700 -0.162 0.000 0.746 142 E HN 0.210 nan 8.360 nan 0.000 0.450 143 L N 0.610 121.550 121.223 -0.471 0.000 2.042 143 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 143 L C 2.616 179.060 176.870 -0.711 0.000 1.076 143 L CA 1.064 55.505 54.840 -0.665 0.000 0.749 143 L CB -0.518 40.900 42.059 -1.069 0.000 0.893 143 L HN 0.168 nan 8.230 nan 0.000 0.432 144 A N 0.077 122.388 122.820 -0.849 0.000 1.908 144 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 144 A C 2.313 179.787 177.584 -0.183 0.000 1.181 144 A CA 1.889 53.656 52.037 -0.451 0.000 0.627 144 A CB -0.390 18.459 19.000 -0.251 0.000 0.818 144 A HN 0.328 nan 8.150 nan 0.000 0.445 145 K N -0.563 119.730 120.400 -0.178 0.000 2.097 145 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 145 K C 1.949 178.503 176.600 -0.077 0.000 1.049 145 K CA 1.372 57.600 56.287 -0.099 0.000 0.933 145 K CB -0.070 32.374 32.500 -0.093 0.000 0.717 145 K HN 0.412 nan 8.250 nan 0.000 0.442 146 E N 0.411 120.549 120.200 -0.103 0.000 2.072 146 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 146 E C 2.166 178.758 176.600 -0.013 0.000 0.982 146 E CA 0.824 57.191 56.400 -0.056 0.000 0.803 146 E CB -0.251 29.413 29.700 -0.061 0.000 0.755 146 E HN 0.053 nan 8.360 nan 0.000 0.453 147 V N 1.392 121.301 119.914 -0.009 0.000 2.343 147 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 147 V C 2.189 178.314 176.094 0.051 0.000 1.051 147 V CA 1.852 64.192 62.300 0.068 0.000 1.036 147 V CB -0.438 31.475 31.823 0.151 0.000 0.654 147 V HN 0.195 nan 8.190 nan 0.000 0.451 148 E N -0.091 120.125 120.200 0.027 0.000 2.106 148 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 148 E C 2.281 178.890 176.600 0.014 0.000 0.984 148 E CA 1.020 57.434 56.400 0.024 0.000 0.806 148 E CB -0.135 29.572 29.700 0.011 0.000 0.750 148 E HN 0.525 nan 8.360 nan 0.000 0.458 149 K N -0.159 120.244 120.400 0.005 0.000 2.160 149 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 149 K C 1.362 177.967 176.600 0.010 0.000 1.047 149 K CA 0.963 57.252 56.287 0.003 0.000 0.930 149 K CB 0.018 32.516 32.500 -0.003 0.000 0.720 149 K HN 0.179 nan 8.250 nan 0.000 0.450 150 M N -0.476 119.135 119.600 0.018 0.000 2.563 150 M HA 0.119 4.599 4.480 -0.000 0.000 0.231 150 M C 0.845 177.158 176.300 0.022 0.000 1.136 150 M CA 0.479 55.792 55.300 0.021 0.000 1.026 150 M CB -0.216 32.402 32.600 0.030 0.000 1.597 150 M HN 0.360 nan 8.290 nan 0.000 0.495 151 G N 1.119 109.933 108.800 0.022 0.000 2.160 151 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.251 151 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.251 151 G C 0.241 175.157 174.900 0.028 0.000 1.008 151 G CA 0.401 45.514 45.100 0.021 0.000 0.724 151 G HN 0.767 nan 8.290 nan 0.000 0.514 152 A N -1.490 121.355 122.820 0.041 0.000 2.312 152 A HA 0.951 5.271 4.320 -0.000 0.000 0.310 152 A C -0.175 177.452 177.584 0.071 0.000 1.139 152 A CA -0.240 51.828 52.037 0.052 0.000 0.886 152 A CB 1.948 20.986 19.000 0.064 0.000 1.350 152 A HN 1.158 nan 8.150 nan 0.000 0.479 153 V N 0.254 120.215 119.914 0.078 0.000 2.495 153 V HA 0.483 4.603 4.120 -0.000 0.000 0.298 153 V C -1.044 175.136 176.094 0.143 0.000 1.031 153 V CA -0.228 62.129 62.300 0.095 0.000 0.871 153 V CB 1.231 33.085 31.823 0.052 0.000 0.988 153 V HN 0.729 nan 8.190 nan 0.000 0.432 154 F N 5.825 125.784 119.950 0.014 0.000 2.458 154 F HA 0.800 5.327 4.527 -0.000 0.000 0.336 154 F C -0.311 175.493 175.800 0.007 0.000 1.114 154 F CA -0.588 57.415 58.000 0.005 0.000 0.987 154 F CB 1.511 40.485 39.000 -0.043 0.000 1.130 154 F HN 0.370 nan 8.300 nan 0.000 0.458 155 M N 5.911 125.186 119.600 -0.542 0.000 2.393 155 M HA 0.253 4.733 4.480 -0.000 0.000 0.299 155 M C -1.536 174.423 176.300 -0.568 0.000 1.103 155 M CA -1.002 54.119 55.300 -0.299 0.000 0.910 155 M CB 2.159 34.703 32.600 -0.093 0.000 1.659 155 M HN 0.532 nan 8.290 nan 0.000 0.445 156 D N 2.171 122.481 120.400 -0.150 0.000 2.277 156 D HA 0.443 5.083 4.640 -0.000 0.000 0.249 156 D C -0.592 175.702 176.300 -0.010 0.000 1.134 156 D CA -0.453 53.514 54.000 -0.054 0.000 0.863 156 D CB 1.687 42.566 40.800 0.132 0.000 1.143 156 D HN 0.677 nan 8.370 nan 0.000 0.458 157 A N 3.599 126.424 122.820 0.008 0.000 3.410 157 A HA 0.354 4.674 4.320 -0.000 0.000 0.276 157 A C -2.609 175.058 177.584 0.138 0.000 0.995 157 A CA -1.114 50.997 52.037 0.125 0.000 0.934 157 A CB 0.508 19.614 19.000 0.177 0.000 1.191 157 A HN 0.436 nan 8.150 nan 0.000 0.511 158 P HA 0.244 nan 4.420 nan 0.000 0.267 158 P C 0.132 177.363 177.300 -0.115 0.000 1.200 158 P CA 0.450 63.535 63.100 -0.025 0.000 0.772 158 P CB 1.191 32.869 31.700 -0.038 0.000 0.855 159 V N -0.556 119.235 119.914 -0.205 0.000 2.667 159 V HA 0.640 4.760 4.120 -0.000 0.000 0.308 159 V C 0.006 175.929 176.094 -0.286 0.000 1.048 159 V CA -0.699 61.379 62.300 -0.370 0.000 0.928 159 V CB 1.616 33.124 31.823 -0.525 0.000 1.004 159 V HN 0.432 nan 8.190 nan 0.000 0.444 160 S N 1.963 117.477 115.700 -0.309 0.000 2.482 160 S HA 0.881 5.351 4.470 -0.000 0.000 0.303 160 S C 0.783 175.218 174.600 -0.274 0.000 1.091 160 S CA 0.346 58.358 58.200 -0.313 0.000 1.057 160 S CB 1.351 64.359 63.200 -0.320 0.000 1.031 160 S HN 1.696 nan 8.310 nan 0.000 0.485 161 G N 1.434 110.078 108.800 -0.260 0.000 3.511 161 G HA2 0.364 4.324 3.960 -0.000 0.000 0.218 161 G HA3 0.364 4.324 3.960 -0.000 0.000 0.218 161 G C 0.472 175.326 174.900 -0.077 0.000 1.001 161 G CA 0.250 45.256 45.100 -0.157 0.000 0.877 161 G HN 1.647 nan 8.290 nan 0.000 0.450 162 G N -1.062 107.700 108.800 -0.063 0.000 2.796 162 G HA2 0.079 4.039 3.960 -0.000 0.000 0.571 162 G HA3 0.079 4.039 3.960 -0.000 0.000 0.571 162 G C 0.901 175.836 174.900 0.058 0.000 1.370 162 G CA 0.096 45.219 45.100 0.040 0.000 0.856 162 G HN 1.197 nan 8.290 nan 0.000 0.538 163 V N 1.461 121.430 119.914 0.092 0.000 2.594 163 V HA -0.013 4.107 4.120 -0.000 0.000 0.253 163 V C 3.076 179.214 176.094 0.073 0.000 1.069 163 V CA 3.225 65.572 62.300 0.080 0.000 1.082 163 V CB -1.166 30.709 31.823 0.087 0.000 0.680 163 V HN 1.477 nan 8.190 nan 0.000 0.469 164 G N -0.053 108.798 108.800 0.084 0.000 2.433 164 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 164 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 164 G C 1.762 176.701 174.900 0.066 0.000 1.186 164 G CA 0.965 46.113 45.100 0.079 0.000 0.779 164 G HN 0.597 nan 8.290 nan 0.000 0.543 165 A N 1.045 123.899 122.820 0.057 0.000 1.930 165 A HA 0.327 4.647 4.320 -0.000 0.000 0.217 165 A C 2.790 180.397 177.584 0.038 0.000 1.175 165 A CA 2.070 54.132 52.037 0.041 0.000 0.627 165 A CB -0.700 18.307 19.000 0.011 0.000 0.815 165 A HN 0.770 nan 8.150 nan 0.000 0.443 166 A N -0.055 122.786 122.820 0.034 0.000 1.908 166 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 166 A C 2.265 179.889 177.584 0.067 0.000 1.181 166 A CA 1.711 53.777 52.037 0.048 0.000 0.627 166 A CB -0.444 18.585 19.000 0.048 0.000 0.818 166 A HN 0.548 nan 8.150 nan 0.000 0.445 167 R N -0.084 120.453 120.500 0.062 0.000 2.066 167 R HA -0.093 4.246 4.340 -0.000 0.000 0.232 167 R C 2.603 178.941 176.300 0.064 0.000 1.131 167 R CA 1.714 57.849 56.100 0.059 0.000 0.955 167 R CB -0.320 30.011 30.300 0.051 0.000 0.851 167 R HN 0.704 nan 8.270 nan 0.000 0.432 168 S N -0.969 114.770 115.700 0.065 0.000 2.489 168 S HA 0.066 4.536 4.470 -0.000 0.000 0.228 168 S C 1.345 175.995 174.600 0.084 0.000 0.995 168 S CA 0.532 58.772 58.200 0.067 0.000 0.934 168 S CB 0.526 63.763 63.200 0.061 0.000 0.771 168 S HN 0.522 nan 8.310 nan 0.000 0.522 169 G N 1.221 110.077 108.800 0.094 0.000 2.149 169 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.235 169 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.235 169 G C -0.012 174.955 174.900 0.112 0.000 1.018 169 G CA 0.094 45.267 45.100 0.121 0.000 0.728 169 G HN 0.592 nan 8.290 nan 0.000 0.508 170 N N -0.250 118.499 118.700 0.082 0.000 2.328 170 N HA 0.394 5.134 4.740 -0.000 0.000 0.247 170 N C 0.768 176.297 175.510 0.033 0.000 1.165 170 N CA -0.352 52.739 53.050 0.067 0.000 0.873 170 N CB 0.399 38.923 38.487 0.061 0.000 1.125 170 N HN 0.484 nan 8.380 nan 0.000 0.513 171 L N 0.401 121.632 121.223 0.013 0.000 2.467 171 L HA 0.163 4.503 4.340 -0.000 0.000 0.270 171 L C 0.477 177.286 176.870 -0.101 0.000 1.205 171 L CA 0.255 55.025 54.840 -0.118 0.000 0.828 171 L CB 0.542 42.426 42.059 -0.292 0.000 1.101 171 L HN 0.099 nan 8.230 nan 0.000 0.479 172 T N 2.274 116.717 114.554 -0.186 0.000 2.767 172 T HA 0.450 4.800 4.350 -0.000 0.000 0.284 172 T C -0.520 174.040 174.700 -0.234 0.000 0.973 172 T CA -0.218 61.818 62.100 -0.108 0.000 0.996 172 T CB 0.276 69.091 68.868 -0.089 0.000 0.927 172 T HN 0.090 nan 8.240 nan 0.000 0.456 173 F N 2.921 122.871 119.950 -0.000 0.000 2.415 173 F HA 0.515 5.042 4.527 0.000 0.000 0.348 173 F C 0.550 176.366 175.800 0.025 0.000 1.119 173 F CA -0.941 57.063 58.000 0.008 0.000 1.069 173 F CB 1.175 40.186 39.000 0.019 0.000 1.124 173 F HN 0.244 nan 8.300 nan 0.000 0.472 174 M N 4.637 124.325 119.600 0.147 0.000 2.072 174 M HA 0.462 4.941 4.480 -0.000 0.000 0.331 174 M C -1.327 175.030 176.300 0.094 0.000 1.004 174 M CA -0.640 54.707 55.300 0.079 0.000 0.952 174 M CB 1.530 34.120 32.600 -0.016 0.000 1.511 174 M HN 0.186 nan 8.290 nan 0.000 0.422 175 V N 2.546 122.531 119.914 0.118 0.000 2.409 175 V HA 0.761 4.881 4.120 -0.000 0.000 0.291 175 V C 0.393 176.503 176.094 0.026 0.000 1.020 175 V CA -0.727 61.672 62.300 0.164 0.000 0.848 175 V CB 1.443 33.519 31.823 0.420 0.000 0.990 175 V HN 0.959 nan 8.190 nan 0.000 0.430 176 G N 2.074 110.888 108.800 0.022 0.000 2.417 176 G HA2 0.857 4.817 3.960 -0.000 0.000 0.334 176 G HA3 0.857 4.817 3.960 -0.000 0.000 0.334 176 G C -0.092 174.879 174.900 0.118 0.000 1.150 176 G CA -0.150 44.934 45.100 -0.027 0.000 0.923 176 G HN 1.378 nan 8.290 nan 0.000 0.485 177 G N -1.462 107.434 108.800 0.159 0.000 2.369 177 G HA2 0.340 4.300 3.960 -0.000 0.000 0.295 177 G HA3 0.340 4.300 3.960 -0.000 0.000 0.295 177 G C -0.953 174.113 174.900 0.276 0.000 1.298 177 G CA -0.388 44.840 45.100 0.214 0.000 0.940 177 G HN 1.167 nan 8.290 nan 0.000 0.536 178 V N 1.629 121.652 119.914 0.182 0.000 2.493 178 V HA 0.128 4.248 4.120 -0.000 0.000 0.292 178 V C 1.866 178.015 176.094 0.091 0.000 1.016 178 V CA 1.493 63.871 62.300 0.129 0.000 1.097 178 V CB 0.816 32.685 31.823 0.077 0.000 0.947 178 V HN 0.919 nan 8.190 nan 0.000 0.479 179 E N 2.244 122.443 120.200 -0.001 0.000 2.268 179 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 179 E C 0.820 177.314 176.600 -0.177 0.000 0.995 179 E CA 0.965 57.160 56.400 -0.341 0.000 0.836 179 E CB -0.033 29.292 29.700 -0.625 0.000 0.763 179 E HN 0.718 nan 8.360 nan 0.000 0.491 180 D N 1.493 121.852 120.400 -0.069 0.000 2.182 180 D HA -0.144 4.496 4.640 -0.000 0.000 0.201 180 D C 1.497 177.785 176.300 -0.021 0.000 0.986 180 D CA 0.964 54.942 54.000 -0.037 0.000 0.847 180 D CB -0.021 40.769 40.800 -0.016 0.000 0.942 180 D HN 0.233 nan 8.370 nan 0.000 0.467 181 E N -0.619 119.580 120.200 -0.002 0.000 2.474 181 E HA -0.010 4.340 4.350 -0.000 0.000 0.194 181 E C 1.572 178.175 176.600 0.004 0.000 1.041 181 E CA -0.243 56.157 56.400 0.001 0.000 0.874 181 E CB -0.174 29.535 29.700 0.015 0.000 0.914 181 E HN 0.317 nan 8.360 nan 0.000 0.498 182 F N 2.074 121.938 119.950 -0.143 0.000 2.102 182 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 182 F C 2.143 177.875 175.800 -0.114 0.000 1.105 182 F CA 1.515 59.431 58.000 -0.141 0.000 1.239 182 F CB -0.230 38.591 39.000 -0.298 0.000 0.991 182 F HN 0.015 nan 8.300 nan 0.000 0.474 183 A N 0.562 123.285 122.820 -0.162 0.000 1.908 183 A HA -0.122 4.197 4.320 -0.000 0.000 0.218 183 A C 2.436 179.869 177.584 -0.252 0.000 1.181 183 A CA 2.048 53.950 52.037 -0.225 0.000 0.627 183 A CB -1.620 17.336 19.000 -0.074 0.000 0.818 183 A HN 0.542 nan 8.150 nan 0.000 0.445 184 A N -0.213 122.499 122.820 -0.180 0.000 1.877 184 A HA 0.165 4.485 4.320 -0.000 0.000 0.216 184 A C 2.535 179.987 177.584 -0.221 0.000 1.186 184 A CA 2.158 54.101 52.037 -0.156 0.000 0.620 184 A CB -1.097 17.843 19.000 -0.101 0.000 0.822 184 A HN 1.112 nan 8.150 nan 0.000 0.443 185 A N -0.839 121.820 122.820 -0.268 0.000 1.902 185 A HA -0.244 4.075 4.320 -0.000 0.000 0.217 185 A C 2.191 179.513 177.584 -0.436 0.000 1.181 185 A CA 1.881 53.726 52.037 -0.319 0.000 0.623 185 A CB -0.614 18.229 19.000 -0.263 0.000 0.818 185 A HN 0.670 nan 8.150 nan 0.000 0.443 186 Q N -0.870 118.575 119.800 -0.591 0.000 2.170 186 Q HA -0.188 4.152 4.340 -0.000 0.000 0.203 186 Q C 2.080 177.860 176.000 -0.366 0.000 0.976 186 Q CA 2.008 57.456 55.803 -0.592 0.000 0.858 186 Q CB -0.320 27.956 28.738 -0.770 0.000 0.907 186 Q HN 0.751 nan 8.270 nan 0.000 0.433 187 E N 0.749 120.778 120.200 -0.285 0.000 2.110 187 E HA -0.160 4.189 4.350 -0.000 0.000 0.193 187 E C 1.740 178.221 176.600 -0.197 0.000 0.988 187 E CA 1.391 57.686 56.400 -0.176 0.000 0.804 187 E CB -0.735 28.904 29.700 -0.101 0.000 0.745 187 E HN 0.504 nan 8.360 nan 0.000 0.458 188 L N -0.556 120.494 121.223 -0.287 0.000 2.049 188 L HA 0.020 4.359 4.340 -0.000 0.000 0.203 188 L C 2.942 179.570 176.870 -0.403 0.000 1.074 188 L CA 0.937 55.552 54.840 -0.374 0.000 0.749 188 L CB -0.331 41.487 42.059 -0.401 0.000 0.907 188 L HN 0.257 nan 8.230 nan 0.000 0.439 189 L N -0.263 120.649 121.223 -0.518 0.000 2.093 189 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 189 L C 2.615 179.161 176.870 -0.540 0.000 1.085 189 L CA 1.187 55.526 54.840 -0.834 0.000 0.755 189 L CB -1.213 40.113 42.059 -1.222 0.000 0.904 189 L HN 0.337 nan 8.230 nan 0.000 0.435 190 G N -0.754 107.841 108.800 -0.342 0.000 2.501 190 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.220 190 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.220 190 G C 1.454 176.255 174.900 -0.164 0.000 1.114 190 G CA 0.816 45.812 45.100 -0.173 0.000 0.757 190 G HN 0.447 nan 8.290 nan 0.000 0.559 191 C N -0.088 119.032 119.300 -0.301 0.000 2.481 191 C HA 0.288 4.748 4.460 -0.000 0.000 0.275 191 C C 2.543 177.477 174.990 -0.093 0.000 1.419 191 C CA 0.549 59.267 59.018 -0.500 0.000 1.773 191 C CB -0.557 26.798 27.740 -0.641 0.000 1.862 191 C HN 0.473 nan 8.230 nan 0.000 0.530 192 M N -0.533 119.080 119.600 0.022 0.000 2.338 192 M HA 0.239 4.719 4.480 -0.000 0.000 0.276 192 M C 0.841 177.354 176.300 0.356 0.000 1.057 192 M CA 0.291 55.722 55.300 0.218 0.000 1.079 192 M CB 0.571 33.364 32.600 0.322 0.000 1.547 192 M HN 0.383 nan 8.290 nan 0.000 0.549 193 G N -0.397 108.631 108.800 0.380 0.000 2.660 193 G HA2 0.425 4.385 3.960 -0.000 0.000 0.294 193 G HA3 0.425 4.385 3.960 -0.000 0.000 0.294 193 G C 0.186 175.211 174.900 0.207 0.000 1.369 193 G CA -0.422 44.903 45.100 0.376 0.000 0.912 193 G HN 0.138 nan 8.290 nan 0.000 0.479 194 S N -0.340 115.451 115.700 0.152 0.000 2.486 194 S HA 0.175 4.645 4.470 -0.000 0.000 0.220 194 S C 0.599 175.264 174.600 0.108 0.000 1.011 194 S CA 0.012 58.278 58.200 0.109 0.000 0.921 194 S CB 0.120 63.370 63.200 0.084 0.000 0.785 194 S HN 0.400 nan 8.310 nan 0.000 0.517 195 N N 1.014 119.793 118.700 0.132 0.000 2.296 195 N HA 0.522 5.262 4.740 -0.000 0.000 0.294 195 N C -1.917 173.718 175.510 0.209 0.000 1.033 195 N CA -0.279 52.851 53.050 0.133 0.000 0.839 195 N CB 2.507 41.046 38.487 0.086 0.000 1.395 195 N HN 0.011 nan 8.380 nan 0.000 0.479 196 V N 2.487 122.526 119.914 0.209 0.000 2.409 196 V HA 0.372 4.492 4.120 -0.000 0.000 0.290 196 V C -0.266 176.049 176.094 0.369 0.000 1.017 196 V CA -0.716 61.750 62.300 0.277 0.000 0.841 196 V CB 1.801 33.694 31.823 0.117 0.000 1.003 196 V HN 0.304 nan 8.190 nan 0.000 0.426 197 V N 4.912 125.016 119.914 0.316 0.000 2.448 197 V HA 0.381 4.501 4.120 -0.000 0.000 0.295 197 V C -0.748 175.406 176.094 0.100 0.000 1.025 197 V CA -0.907 61.504 62.300 0.184 0.000 0.859 197 V CB 1.851 33.717 31.823 0.071 0.000 0.988 197 V HN 0.760 nan 8.190 nan 0.000 0.431 198 Y N 3.722 123.794 120.300 -0.381 0.000 2.393 198 Y HA 0.240 4.790 4.550 0.000 0.000 0.338 198 Y C 0.935 176.668 175.900 -0.280 0.000 1.029 198 Y CA -0.368 57.365 58.100 -0.612 0.000 1.239 198 Y CB 1.003 38.690 38.460 -1.288 0.000 1.170 198 Y HN 0.733 nan 8.280 nan 0.000 0.515 199 C N 3.973 122.839 119.300 -0.722 0.000 2.912 199 C HA 0.646 5.106 4.460 -0.000 0.000 0.274 199 C C 1.142 175.761 174.990 -0.619 0.000 1.248 199 C CA 0.539 59.256 59.018 -0.502 0.000 1.694 199 C CB -1.012 26.564 27.740 -0.274 0.000 2.024 199 C HN 1.215 nan 8.230 nan 0.000 0.605 200 G N 0.393 108.503 108.800 -1.149 0.000 2.255 200 G HA2 0.383 4.343 3.960 -0.000 0.000 0.216 200 G HA3 0.383 4.343 3.960 -0.000 0.000 0.216 200 G C -0.423 174.235 174.900 -0.403 0.000 1.307 200 G CA -0.140 44.544 45.100 -0.693 0.000 1.162 200 G HN 0.628 nan 8.290 nan 0.000 0.494 201 A N -0.686 122.056 122.820 -0.129 0.000 2.346 201 A HA 0.614 4.934 4.320 -0.000 0.000 0.255 201 A C 1.112 178.686 177.584 -0.016 0.000 1.113 201 A CA 0.584 52.612 52.037 -0.014 0.000 0.798 201 A CB -0.012 18.988 19.000 0.001 0.000 1.073 201 A HN 1.877 nan 8.150 nan 0.000 0.502 202 V N 0.646 120.586 119.914 0.043 0.000 2.644 202 V HA 0.358 4.478 4.120 -0.000 0.000 0.305 202 V C 1.658 177.766 176.094 0.025 0.000 1.053 202 V CA 1.890 64.236 62.300 0.076 0.000 1.186 202 V CB -0.121 31.771 31.823 0.116 0.000 0.895 202 V HN 1.984 nan 8.190 nan 0.000 0.490 203 G N 3.661 112.482 108.800 0.036 0.000 2.232 203 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.226 203 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.226 203 G C 0.919 175.799 174.900 -0.032 0.000 0.996 203 G CA 0.829 45.929 45.100 0.000 0.000 0.626 203 G HN 1.083 nan 8.290 nan 0.000 0.509 204 T N -1.110 113.409 114.554 -0.059 0.000 2.985 204 T HA 0.295 4.645 4.350 -0.000 0.000 0.266 204 T C 2.390 177.031 174.700 -0.099 0.000 1.076 204 T CA 1.686 63.726 62.100 -0.099 0.000 1.135 204 T CB -0.268 68.504 68.868 -0.160 0.000 0.890 204 T HN 1.169 nan 8.240 nan 0.000 0.480 205 G N 1.242 109.998 108.800 -0.074 0.000 2.414 205 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.215 205 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.215 205 G C 1.723 176.597 174.900 -0.044 0.000 1.188 205 G CA 0.400 45.471 45.100 -0.050 0.000 0.783 205 G HN 0.381 nan 8.290 nan 0.000 0.537 206 Q N 0.763 120.547 119.800 -0.027 0.000 2.112 206 Q HA -0.121 4.219 4.340 -0.000 0.000 0.206 206 Q C 2.968 178.935 176.000 -0.054 0.000 0.987 206 Q CA 1.594 57.377 55.803 -0.033 0.000 0.858 206 Q CB -0.938 27.791 28.738 -0.016 0.000 0.905 206 Q HN 0.438 nan 8.270 nan 0.000 0.420 207 A N 1.276 124.061 122.820 -0.057 0.000 1.865 207 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 207 A C 2.393 179.932 177.584 -0.076 0.000 1.191 207 A CA 2.351 54.349 52.037 -0.066 0.000 0.623 207 A CB -0.887 18.073 19.000 -0.066 0.000 0.826 207 A HN 0.394 nan 8.150 nan 0.000 0.444 208 A N 0.080 122.850 122.820 -0.083 0.000 1.883 208 A HA -0.209 4.110 4.320 -0.000 0.000 0.217 208 A C 2.117 179.638 177.584 -0.104 0.000 1.186 208 A CA 2.429 54.411 52.037 -0.092 0.000 0.624 208 A CB -0.500 18.443 19.000 -0.095 0.000 0.822 208 A HN 0.629 nan 8.150 nan 0.000 0.444 209 K N -0.139 120.198 120.400 -0.105 0.000 2.057 209 K HA -0.037 4.283 4.320 -0.000 0.000 0.206 209 K C 1.692 178.212 176.600 -0.134 0.000 1.050 209 K CA 1.681 57.890 56.287 -0.131 0.000 0.935 209 K CB -0.428 31.998 32.500 -0.123 0.000 0.715 209 K HN 0.444 nan 8.250 nan 0.000 0.439 210 I N 0.723 121.229 120.570 -0.106 0.000 2.226 210 I HA -0.345 3.825 4.170 -0.000 0.000 0.245 210 I C 2.251 178.308 176.117 -0.101 0.000 1.100 210 I CA 0.980 62.220 61.300 -0.101 0.000 1.374 210 I CB -0.272 37.678 38.000 -0.084 0.000 1.057 210 I HN 0.356 nan 8.210 nan 0.000 0.413 211 C N 0.262 119.506 119.300 -0.093 0.000 2.446 211 C HA -0.145 4.315 4.460 -0.000 0.000 0.277 211 C C 2.654 177.586 174.990 -0.097 0.000 1.275 211 C CA 1.373 60.342 59.018 -0.082 0.000 1.727 211 C CB -1.509 26.187 27.740 -0.072 0.000 2.010 211 C HN 0.586 nan 8.230 nan 0.000 0.486 212 N N 1.491 120.116 118.700 -0.125 0.000 2.069 212 N HA -0.133 4.606 4.740 -0.000 0.000 0.191 212 N C 1.339 176.737 175.510 -0.188 0.000 1.031 212 N CA 1.767 54.720 53.050 -0.161 0.000 0.852 212 N CB -0.236 38.129 38.487 -0.202 0.000 1.018 212 N HN 0.392 nan 8.380 nan 0.000 0.423 213 N N -0.042 118.536 118.700 -0.202 0.000 2.244 213 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 213 N C 1.556 176.982 175.510 -0.139 0.000 1.016 213 N CA 0.644 53.560 53.050 -0.223 0.000 0.866 213 N CB -0.285 38.061 38.487 -0.236 0.000 0.980 213 N HN 0.432 nan 8.380 nan 0.000 0.430 214 M N -0.114 119.428 119.600 -0.096 0.000 2.086 214 M HA -0.106 4.374 4.480 -0.000 0.000 0.261 214 M C 1.793 178.087 176.300 -0.011 0.000 1.067 214 M CA 1.290 56.563 55.300 -0.043 0.000 1.116 214 M CB -0.027 32.550 32.600 -0.039 0.000 1.348 214 M HN 0.137 nan 8.290 nan 0.000 0.407 215 L N 0.807 122.012 121.223 -0.030 0.000 2.046 215 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 215 L C 2.106 178.989 176.870 0.021 0.000 1.077 215 L CA 1.548 56.386 54.840 -0.004 0.000 0.747 215 L CB -1.032 41.013 42.059 -0.025 0.000 0.896 215 L HN 0.422 nan 8.230 nan 0.000 0.432 216 L N 0.172 121.380 121.223 -0.025 0.000 1.989 216 L HA -0.137 4.202 4.340 -0.000 0.000 0.211 216 L C 2.535 179.498 176.870 0.155 0.000 1.071 216 L CA 2.283 57.136 54.840 0.022 0.000 0.749 216 L CB -1.252 40.712 42.059 -0.157 0.000 0.890 216 L HN 0.284 nan 8.230 nan 0.000 0.431 217 A N -0.152 122.735 122.820 0.112 0.000 1.883 217 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 217 A C 2.287 180.050 177.584 0.298 0.000 1.186 217 A CA 2.369 54.556 52.037 0.250 0.000 0.624 217 A CB -1.055 18.040 19.000 0.158 0.000 0.822 217 A HN 0.552 nan 8.150 nan 0.000 0.444 218 I N -0.326 120.357 120.570 0.189 0.000 2.163 218 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 218 I C 2.702 178.917 176.117 0.164 0.000 1.085 218 I CA 1.718 63.113 61.300 0.158 0.000 1.347 218 I CB -0.267 37.795 38.000 0.103 0.000 1.044 218 I HN 0.240 nan 8.210 nan 0.000 0.408 219 S N 0.038 115.838 115.700 0.167 0.000 2.387 219 S HA -0.150 4.320 4.470 -0.000 0.000 0.226 219 S C 1.870 176.600 174.600 0.216 0.000 1.026 219 S CA 1.184 59.486 58.200 0.171 0.000 0.972 219 S CB -0.196 63.101 63.200 0.163 0.000 0.814 219 S HN 0.314 nan 8.310 nan 0.000 0.477 220 M N 1.938 121.716 119.600 0.295 0.000 2.132 220 M HA 0.073 4.553 4.480 -0.000 0.000 0.263 220 M C 1.627 178.082 176.300 0.260 0.000 1.065 220 M CA 1.481 56.978 55.300 0.328 0.000 1.122 220 M CB -0.669 32.234 32.600 0.505 0.000 1.365 220 M HN 0.249 nan 8.290 nan 0.000 0.411 221 I N -0.473 120.254 120.570 0.262 0.000 2.226 221 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 221 I C 2.391 178.589 176.117 0.135 0.000 1.100 221 I CA 1.309 62.712 61.300 0.172 0.000 1.374 221 I CB -1.282 36.804 38.000 0.144 0.000 1.057 221 I HN 0.480 nan 8.210 nan 0.000 0.413 222 G N 0.387 109.269 108.800 0.135 0.000 2.446 222 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 222 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 222 G C 1.661 176.624 174.900 0.105 0.000 1.168 222 G CA 1.519 46.683 45.100 0.107 0.000 0.771 222 G HN 0.293 nan 8.290 nan 0.000 0.551 223 T N 1.775 116.401 114.554 0.120 0.000 2.684 223 T HA -0.034 4.316 4.350 -0.000 0.000 0.267 223 T C 2.823 177.591 174.700 0.113 0.000 1.036 223 T CA 1.713 63.874 62.100 0.102 0.000 1.148 223 T CB -0.492 68.439 68.868 0.104 0.000 0.863 223 T HN 0.394 nan 8.240 nan 0.000 0.436 224 A N 1.652 124.567 122.820 0.159 0.000 1.883 224 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 224 A C 2.224 179.955 177.584 0.245 0.000 1.186 224 A CA 1.891 54.086 52.037 0.264 0.000 0.624 224 A CB -0.630 18.523 19.000 0.255 0.000 0.822 224 A HN 0.601 nan 8.150 nan 0.000 0.444 225 E N -0.519 119.763 120.200 0.137 0.000 2.072 225 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 225 E C 2.331 178.984 176.600 0.088 0.000 0.985 225 E CA 0.927 57.380 56.400 0.087 0.000 0.801 225 E CB -0.265 29.467 29.700 0.054 0.000 0.750 225 E HN 0.631 nan 8.360 nan 0.000 0.452 226 A N 1.081 123.953 122.820 0.086 0.000 1.897 226 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 226 A C 2.144 179.774 177.584 0.076 0.000 1.181 226 A CA 1.014 53.091 52.037 0.067 0.000 0.620 226 A CB -0.233 18.801 19.000 0.056 0.000 0.821 226 A HN 0.096 nan 8.150 nan 0.000 0.443 227 M N 0.154 119.809 119.600 0.093 0.000 2.086 227 M HA -0.156 4.324 4.480 -0.000 0.000 0.261 227 M C 2.078 178.489 176.300 0.184 0.000 1.067 227 M CA 1.601 56.951 55.300 0.085 0.000 1.116 227 M CB -1.702 30.891 32.600 -0.012 0.000 1.348 227 M HN 0.661 nan 8.290 nan 0.000 0.407 228 N N 0.542 119.429 118.700 0.311 0.000 2.104 228 N HA -0.183 4.557 4.740 -0.000 0.000 0.190 228 N C 1.803 177.381 175.510 0.114 0.000 1.024 228 N CA 1.181 54.392 53.050 0.269 0.000 0.853 228 N CB 0.053 38.614 38.487 0.124 0.000 1.008 228 N HN 0.147 nan 8.380 nan 0.000 0.424 229 L N 1.316 122.587 121.223 0.079 0.000 2.046 229 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 229 L C 2.304 179.201 176.870 0.044 0.000 1.077 229 L CA 1.992 56.859 54.840 0.044 0.000 0.747 229 L CB -1.193 40.886 42.059 0.033 0.000 0.896 229 L HN 0.175 nan 8.230 nan 0.000 0.432 230 G N -0.135 108.697 108.800 0.053 0.000 2.446 230 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 230 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 230 G C 1.651 176.576 174.900 0.043 0.000 1.168 230 G CA 1.251 46.375 45.100 0.040 0.000 0.771 230 G HN 0.480 nan 8.290 nan 0.000 0.551 231 I N 0.228 120.837 120.570 0.065 0.000 2.208 231 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 231 I C 2.975 179.122 176.117 0.049 0.000 1.097 231 I CA 1.117 62.458 61.300 0.068 0.000 1.363 231 I CB -0.176 37.898 38.000 0.123 0.000 1.051 231 I HN 0.092 nan 8.210 nan 0.000 0.413 232 R N 0.361 120.887 120.500 0.044 0.000 2.235 232 R HA -0.007 4.333 4.340 -0.000 0.000 0.213 232 R C 1.946 178.256 176.300 0.017 0.000 1.059 232 R CA 0.771 56.885 56.100 0.023 0.000 0.997 232 R CB -0.123 30.183 30.300 0.010 0.000 0.884 232 R HN 0.361 nan 8.270 nan 0.000 0.462 233 L N -0.564 120.671 121.223 0.020 0.000 2.599 233 L HA 0.161 4.500 4.340 -0.000 0.000 0.230 233 L C 1.039 177.918 176.870 0.014 0.000 1.141 233 L CA 0.466 55.315 54.840 0.015 0.000 0.877 233 L CB 0.325 42.393 42.059 0.015 0.000 1.009 233 L HN 0.447 nan 8.230 nan 0.000 0.447 234 G N -0.054 108.756 108.800 0.017 0.000 2.148 234 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.203 234 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.203 234 G C 0.051 174.959 174.900 0.014 0.000 0.993 234 G CA -0.509 44.599 45.100 0.014 0.000 0.661 234 G HN 0.152 nan 8.290 nan 0.000 0.518 235 L N 0.848 122.081 121.223 0.016 0.000 2.350 235 L HA 0.473 4.813 4.340 -0.000 0.000 0.275 235 L C 0.603 177.480 176.870 0.012 0.000 1.099 235 L CA -0.732 54.115 54.840 0.012 0.000 0.808 235 L CB 1.050 43.117 42.059 0.013 0.000 1.149 235 L HN 0.268 nan 8.230 nan 0.000 0.442 236 D N 3.162 123.565 120.400 0.005 0.000 2.383 236 D HA 0.138 4.778 4.640 -0.000 0.000 0.252 236 D C -1.141 175.155 176.300 -0.007 0.000 1.166 236 D CA -0.725 53.275 54.000 0.000 0.000 0.879 236 D CB 1.671 42.468 40.800 -0.004 0.000 1.164 236 D HN 0.366 nan 8.370 nan 0.000 0.462 237 P HA -0.231 nan 4.420 nan 0.000 0.216 237 P C 1.252 178.523 177.300 -0.048 0.000 1.153 237 P CA 1.549 64.627 63.100 -0.036 0.000 0.858 237 P CB -0.067 31.599 31.700 -0.056 0.000 0.789 238 K N -1.245 119.129 120.400 -0.043 0.000 2.057 238 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 238 K C 2.145 178.726 176.600 -0.033 0.000 1.049 238 K CA 1.489 57.750 56.287 -0.044 0.000 0.931 238 K CB -0.715 31.763 32.500 -0.038 0.000 0.714 238 K HN 0.252 nan 8.250 nan 0.000 0.440 239 L N 0.518 121.727 121.223 -0.023 0.000 2.027 239 L HA -0.108 4.232 4.340 -0.000 0.000 0.206 239 L C 1.972 178.833 176.870 -0.014 0.000 1.074 239 L CA 1.347 56.177 54.840 -0.016 0.000 0.745 239 L CB -0.422 41.631 42.059 -0.010 0.000 0.898 239 L HN 0.104 nan 8.230 nan 0.000 0.433 240 L N 0.119 121.333 121.223 -0.015 0.000 2.083 240 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 240 L C 2.539 179.399 176.870 -0.017 0.000 1.083 240 L CA 1.971 56.805 54.840 -0.011 0.000 0.752 240 L CB -1.086 40.970 42.059 -0.006 0.000 0.899 240 L HN 0.332 nan 8.230 nan 0.000 0.433 241 A N -0.270 122.531 122.820 -0.031 0.000 1.883 241 A HA -0.299 4.021 4.320 -0.000 0.000 0.217 241 A C 2.452 180.021 177.584 -0.026 0.000 1.186 241 A CA 2.146 54.161 52.037 -0.037 0.000 0.624 241 A CB -0.740 18.225 19.000 -0.059 0.000 0.822 241 A HN 0.533 nan 8.150 nan 0.000 0.444 242 K N -0.245 120.140 120.400 -0.024 0.000 2.044 242 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 242 K C 1.911 178.505 176.600 -0.009 0.000 1.049 242 K CA 1.938 58.215 56.287 -0.018 0.000 0.927 242 K CB -0.366 32.124 32.500 -0.017 0.000 0.713 242 K HN 0.501 nan 8.250 nan 0.000 0.443 243 I N 1.298 121.864 120.570 -0.007 0.000 2.179 243 I HA -0.302 3.867 4.170 -0.000 0.000 0.242 243 I C 2.333 178.452 176.117 0.004 0.000 1.088 243 I CA 1.065 62.365 61.300 -0.000 0.000 1.357 243 I CB -0.198 37.802 38.000 0.001 0.000 1.051 243 I HN 0.203 nan 8.210 nan 0.000 0.409 244 L N 0.449 121.674 121.223 0.003 0.000 2.042 244 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 244 L C 1.961 178.838 176.870 0.011 0.000 1.076 244 L CA 1.302 56.148 54.840 0.010 0.000 0.749 244 L CB -0.794 41.272 42.059 0.011 0.000 0.893 244 L HN 0.340 nan 8.230 nan 0.000 0.432 245 N N 0.203 118.905 118.700 0.003 0.000 2.494 245 N HA -0.075 4.664 4.740 -0.000 0.000 0.182 245 N C 1.576 177.091 175.510 0.007 0.000 1.076 245 N CA 0.961 54.014 53.050 0.004 0.000 0.908 245 N CB 0.081 38.562 38.487 -0.009 0.000 0.967 245 N HN 0.559 nan 8.380 nan 0.000 0.449 246 M N -2.841 116.763 119.600 0.006 0.000 2.313 246 M HA 0.358 4.838 4.480 -0.000 0.000 0.273 246 M C -0.087 176.220 176.300 0.011 0.000 1.049 246 M CA -0.109 55.195 55.300 0.008 0.000 1.004 246 M CB 0.627 33.229 32.600 0.004 0.000 1.461 246 M HN -0.267 nan 8.290 nan 0.000 0.514 247 S N 0.527 116.236 115.700 0.014 0.000 2.823 247 S HA 0.392 4.862 4.470 -0.000 0.000 0.316 247 S C 0.958 175.571 174.600 0.021 0.000 1.116 247 S CA -0.183 58.027 58.200 0.016 0.000 0.911 247 S CB 1.617 64.826 63.200 0.015 0.000 1.276 247 S HN 0.443 nan 8.310 nan 0.000 0.565 248 S N 0.230 115.942 115.700 0.021 0.000 2.507 248 S HA 0.009 4.479 4.470 -0.000 0.000 0.235 248 S C 1.588 176.207 174.600 0.031 0.000 0.988 248 S CA 0.773 58.988 58.200 0.025 0.000 0.944 248 S CB -0.795 62.418 63.200 0.022 0.000 0.762 248 S HN 0.853 nan 8.310 nan 0.000 0.526 249 G N 1.353 110.171 108.800 0.031 0.000 2.813 249 G HA2 0.005 3.965 3.960 -0.000 0.000 0.209 249 G HA3 0.005 3.965 3.960 -0.000 0.000 0.209 249 G C 0.570 175.498 174.900 0.045 0.000 1.150 249 G CA -0.608 44.515 45.100 0.038 0.000 0.785 249 G HN 0.566 nan 8.290 nan 0.000 0.535 250 R N 0.498 121.023 120.500 0.041 0.000 2.480 250 R HA 0.233 4.573 4.340 -0.000 0.000 0.303 250 R C -0.175 176.168 176.300 0.072 0.000 0.985 250 R CA 0.245 56.374 56.100 0.048 0.000 1.051 250 R CB -0.462 29.861 30.300 0.039 0.000 0.935 250 R HN 0.294 nan 8.270 nan 0.000 0.410 251 C N 2.098 121.454 119.300 0.094 0.000 3.108 251 C HA 0.427 4.887 4.460 -0.000 0.000 0.321 251 C C 1.254 176.363 174.990 0.198 0.000 1.357 251 C CA -1.337 57.770 59.018 0.149 0.000 1.562 251 C CB 0.174 28.011 27.740 0.162 0.000 2.003 251 C HN 1.137 nan 8.230 nan 0.000 0.460 252 W N 1.432 122.761 121.300 0.049 0.000 2.321 252 W HA -0.106 4.554 4.660 -0.000 0.000 0.306 252 W C 2.262 178.843 176.519 0.102 0.000 1.217 252 W CA 2.556 59.937 57.345 0.060 0.000 1.257 252 W CB -0.278 29.202 29.460 0.033 0.000 1.145 252 W HN 0.749 nan 8.180 nan 0.000 0.509 253 S N -0.098 115.854 115.700 0.420 0.000 2.370 253 S HA -0.269 4.201 4.470 -0.000 0.000 0.226 253 S C 2.022 176.668 174.600 0.077 0.000 1.033 253 S CA 2.043 60.419 58.200 0.293 0.000 1.011 253 S CB -0.902 62.507 63.200 0.347 0.000 0.852 253 S HN 0.493 nan 8.310 nan 0.000 0.457 254 S N 1.897 117.634 115.700 0.062 0.000 2.425 254 S HA -0.079 4.390 4.470 -0.000 0.000 0.225 254 S C 1.317 175.887 174.600 -0.050 0.000 1.024 254 S CA 1.123 59.325 58.200 0.004 0.000 0.951 254 S CB -0.288 62.926 63.200 0.024 0.000 0.796 254 S HN 0.648 nan 8.310 nan 0.000 0.498 255 D N -0.022 120.340 120.400 -0.063 0.000 2.379 255 D HA 0.134 4.774 4.640 -0.000 0.000 0.208 255 D C 1.112 177.311 176.300 -0.169 0.000 1.065 255 D CA 0.542 54.489 54.000 -0.088 0.000 0.848 255 D CB -0.222 40.557 40.800 -0.036 0.000 0.949 255 D HN 0.402 nan 8.370 nan 0.000 0.509 256 T N -1.844 112.517 114.554 -0.322 0.000 2.969 256 T HA 0.117 4.467 4.350 -0.000 0.000 0.258 256 T C -0.435 173.988 174.700 -0.461 0.000 0.962 256 T CA -0.137 61.678 62.100 -0.475 0.000 0.903 256 T CB 0.455 68.832 68.868 -0.818 0.000 1.177 256 T HN 0.090 nan 8.240 nan 0.000 0.511 257 Y N 1.923 121.856 120.300 -0.611 0.000 2.909 257 Y HA 0.421 4.971 4.550 -0.000 0.000 0.239 257 Y C -0.064 175.685 175.900 -0.251 0.000 1.023 257 Y CA -1.518 56.298 58.100 -0.474 0.000 1.124 257 Y CB -0.110 37.917 38.460 -0.723 0.000 1.226 257 Y HN 0.011 nan 8.280 nan 0.000 0.652 258 N N 2.755 121.352 118.700 -0.171 0.000 2.359 258 N HA -0.004 4.736 4.740 -0.000 0.000 0.261 258 N C -1.660 173.762 175.510 -0.147 0.000 1.267 258 N CA -0.488 52.482 53.050 -0.133 0.000 0.864 258 N CB 0.930 39.328 38.487 -0.148 0.000 1.063 258 N HN 0.121 nan 8.380 nan 0.000 0.474 259 P HA -0.027 nan 4.420 nan 0.000 0.241 259 P C -0.549 176.672 177.300 -0.131 0.000 1.191 259 P CA 0.440 63.539 63.100 -0.001 0.000 0.771 259 P CB 0.339 32.085 31.700 0.077 0.000 0.929 260 V N 2.956 122.641 119.914 -0.381 0.000 2.364 260 V HA 0.243 4.363 4.120 -0.000 0.000 0.272 260 V C -2.213 173.723 176.094 -0.264 0.000 1.036 260 V CA -2.112 59.846 62.300 -0.571 0.000 0.880 260 V CB 0.856 32.252 31.823 -0.712 0.000 0.991 260 V HN -0.061 nan 8.190 nan 0.000 0.460 261 P HA 0.213 nan 4.420 nan 0.000 0.264 261 P C 1.008 178.244 177.300 -0.107 0.000 1.193 261 P CA 1.296 64.319 63.100 -0.128 0.000 0.763 261 P CB 0.621 32.297 31.700 -0.041 0.000 0.810 262 G N 1.399 110.129 108.800 -0.116 0.000 2.234 262 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.235 262 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.235 262 G C 0.929 175.772 174.900 -0.095 0.000 0.997 262 G CA 0.178 45.225 45.100 -0.088 0.000 0.623 262 G HN 0.405 nan 8.290 nan 0.000 0.514 263 V N 0.657 120.498 119.914 -0.121 0.000 2.407 263 V HA 0.372 4.491 4.120 -0.000 0.000 0.245 263 V C 1.463 177.490 176.094 -0.111 0.000 1.041 263 V CA 2.180 64.412 62.300 -0.114 0.000 1.040 263 V CB -0.097 31.645 31.823 -0.135 0.000 0.671 263 V HN 0.465 nan 8.190 nan 0.000 0.455 264 M N -0.311 119.208 119.600 -0.134 0.000 2.464 264 M HA 0.404 4.884 4.480 -0.000 0.000 0.308 264 M C -1.311 174.908 176.300 -0.135 0.000 1.127 264 M CA -0.651 54.570 55.300 -0.132 0.000 0.913 264 M CB 2.318 34.823 32.600 -0.157 0.000 1.689 264 M HN 0.067 nan 8.290 nan 0.000 0.445 265 D N 0.763 121.098 120.400 -0.110 0.000 2.329 265 D HA 0.366 5.005 4.640 -0.000 0.000 0.246 265 D C 1.068 177.299 176.300 -0.114 0.000 1.111 265 D CA 0.647 54.585 54.000 -0.102 0.000 0.941 265 D CB 1.080 41.836 40.800 -0.073 0.000 1.169 265 D HN 0.948 nan 8.370 nan 0.000 0.441 266 G N -0.573 108.163 108.800 -0.107 0.000 2.168 266 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.257 266 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.257 266 G C 0.276 175.090 174.900 -0.143 0.000 0.997 266 G CA 0.756 45.799 45.100 -0.095 0.000 0.708 266 G HN 0.654 nan 8.290 nan 0.000 0.520 267 V N -4.375 115.403 119.914 -0.227 0.000 2.960 267 V HA 0.840 4.960 4.120 -0.000 0.000 0.315 267 V C -0.886 174.989 176.094 -0.364 0.000 1.087 267 V CA -1.679 60.384 62.300 -0.396 0.000 0.982 267 V CB 1.846 33.347 31.823 -0.538 0.000 1.039 267 V HN -0.064 nan 8.190 nan 0.000 0.437 268 P HA -0.150 nan 4.420 nan 0.000 0.217 268 P C 1.870 178.901 177.300 -0.448 0.000 1.148 268 P CA 2.200 65.149 63.100 -0.251 0.000 0.828 268 P CB 0.065 31.725 31.700 -0.066 0.000 0.783 269 S N -0.759 114.601 115.700 -0.566 0.000 2.469 269 S HA -0.063 4.407 4.470 -0.000 0.000 0.238 269 S C 1.861 176.139 174.600 -0.537 0.000 0.998 269 S CA 0.963 58.650 58.200 -0.855 0.000 0.957 269 S CB -1.109 61.832 63.200 -0.432 0.000 0.764 269 S HN 0.124 nan 8.310 nan 0.000 0.514 270 A N 0.959 123.564 122.820 -0.359 0.000 2.238 270 A HA 0.318 4.638 4.320 -0.000 0.000 0.208 270 A C 1.430 178.895 177.584 -0.198 0.000 1.177 270 A CA 0.577 52.473 52.037 -0.235 0.000 0.804 270 A CB -0.415 18.477 19.000 -0.180 0.000 0.823 270 A HN 0.537 nan 8.150 nan 0.000 0.482 271 N N -0.229 118.328 118.700 -0.239 0.000 2.547 271 N HA 0.091 4.831 4.740 -0.000 0.000 0.285 271 N C -0.559 174.870 175.510 -0.134 0.000 1.600 271 N CA -0.057 52.904 53.050 -0.147 0.000 0.872 271 N CB -0.656 37.766 38.487 -0.108 0.000 1.412 271 N HN 0.314 nan 8.380 nan 0.000 0.489 272 N N 0.220 118.803 118.700 -0.195 0.000 2.708 272 N HA -0.274 4.466 4.740 -0.000 0.000 0.249 272 N C -0.886 174.689 175.510 0.109 0.000 1.097 272 N CA 0.910 53.929 53.050 -0.051 0.000 0.710 272 N CB -1.578 36.934 38.487 0.041 0.000 1.032 272 N HN 0.390 nan 8.380 nan 0.000 0.551 273 Y N -3.289 117.036 120.300 0.042 0.000 4.177 273 Y HA -0.310 4.240 4.550 -0.000 0.000 0.227 273 Y C 0.472 176.419 175.900 0.079 0.000 1.154 273 Y CA 0.670 58.809 58.100 0.066 0.000 1.887 273 Y CB -1.908 36.621 38.460 0.115 0.000 1.594 273 Y HN 0.330 nan 8.280 nan 0.000 0.668 274 Q N 0.796 120.671 119.800 0.125 0.000 2.373 274 Q HA 0.457 4.797 4.340 -0.000 0.000 0.255 274 Q C 1.363 177.434 176.000 0.118 0.000 0.980 274 Q CA 0.931 56.797 55.803 0.106 0.000 0.882 274 Q CB 1.236 30.008 28.738 0.056 0.000 1.249 274 Q HN 0.569 nan 8.270 nan 0.000 0.438 275 G N 1.533 110.408 108.800 0.126 0.000 2.550 275 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.277 275 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.277 275 G C 0.529 175.561 174.900 0.219 0.000 1.190 275 G CA 0.185 45.371 45.100 0.144 0.000 0.971 275 G HN 1.376 nan 8.290 nan 0.000 0.559 276 G N -0.948 108.009 108.800 0.260 0.000 2.596 276 G HA2 0.136 4.095 3.960 -0.000 0.000 0.295 276 G HA3 0.136 4.095 3.960 -0.000 0.000 0.295 276 G C 0.196 175.369 174.900 0.455 0.000 1.240 276 G CA 1.001 46.351 45.100 0.417 0.000 0.985 276 G HN 2.161 nan 8.290 nan 0.000 0.555 277 F N 3.289 123.480 119.950 0.402 0.000 2.332 277 F HA 0.613 5.140 4.527 -0.000 0.000 0.368 277 F C 0.986 176.956 175.800 0.283 0.000 1.110 277 F CA -0.232 57.919 58.000 0.251 0.000 1.087 277 F CB 0.683 39.738 39.000 0.092 0.000 1.235 277 F HN 0.864 nan 8.300 nan 0.000 0.470 278 G N 3.905 112.586 108.800 -0.199 0.000 2.353 278 G HA2 0.114 4.074 3.960 -0.000 0.000 0.239 278 G HA3 0.114 4.074 3.960 -0.000 0.000 0.239 278 G C 0.828 175.571 174.900 -0.262 0.000 1.295 278 G CA 0.039 45.053 45.100 -0.143 0.000 0.884 278 G HN 0.770 nan 8.290 nan 0.000 0.537 279 T N 2.229 116.777 114.554 -0.010 0.000 2.699 279 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 279 T C 2.735 177.399 174.700 -0.060 0.000 1.036 279 T CA 2.084 64.215 62.100 0.052 0.000 1.147 279 T CB -0.349 68.644 68.868 0.209 0.000 0.862 279 T HN 0.591 nan 8.240 nan 0.000 0.446 280 T N 2.552 117.065 114.554 -0.068 0.000 2.699 280 T HA -0.043 4.307 4.350 -0.000 0.000 0.268 280 T C 1.956 176.566 174.700 -0.149 0.000 1.036 280 T CA 1.043 63.099 62.100 -0.072 0.000 1.147 280 T CB -0.473 68.362 68.868 -0.056 0.000 0.862 280 T HN 0.304 nan 8.240 nan 0.000 0.446 281 L N -0.217 120.825 121.223 -0.301 0.000 2.072 281 L HA -0.006 4.334 4.340 -0.000 0.000 0.205 281 L C 2.653 179.269 176.870 -0.423 0.000 1.079 281 L CA 0.992 55.591 54.840 -0.401 0.000 0.752 281 L CB -0.559 41.111 42.059 -0.648 0.000 0.906 281 L HN 0.259 nan 8.230 nan 0.000 0.436 282 M N 0.670 119.890 119.600 -0.633 0.000 2.080 282 M HA -0.182 4.298 4.480 -0.000 0.000 0.260 282 M C 2.296 178.454 176.300 -0.237 0.000 1.068 282 M CA 2.182 57.234 55.300 -0.413 0.000 1.109 282 M CB -0.530 31.677 32.600 -0.655 0.000 1.342 282 M HN 0.182 nan 8.290 nan 0.000 0.405 283 A N -0.161 122.577 122.820 -0.137 0.000 1.902 283 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 283 A C 2.287 179.895 177.584 0.039 0.000 1.181 283 A CA 2.061 54.129 52.037 0.051 0.000 0.623 283 A CB -0.883 18.173 19.000 0.094 0.000 0.818 283 A HN 0.622 nan 8.150 nan 0.000 0.443 284 K N -0.361 120.023 120.400 -0.025 0.000 2.009 284 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 284 K C 1.398 177.964 176.600 -0.057 0.000 1.049 284 K CA 2.007 58.279 56.287 -0.026 0.000 0.929 284 K CB -0.376 32.103 32.500 -0.035 0.000 0.714 284 K HN 0.344 nan 8.250 nan 0.000 0.440 285 D N 0.887 121.249 120.400 -0.062 0.000 2.149 285 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 285 D C 1.987 178.211 176.300 -0.127 0.000 0.990 285 D CA 0.954 54.911 54.000 -0.072 0.000 0.839 285 D CB -0.116 40.665 40.800 -0.031 0.000 0.948 285 D HN 0.262 nan 8.370 nan 0.000 0.460 286 L N 0.125 121.259 121.223 -0.148 0.000 2.156 286 L HA 0.012 4.352 4.340 -0.000 0.000 0.208 286 L C 2.537 179.028 176.870 -0.631 0.000 1.095 286 L CA 1.038 55.731 54.840 -0.244 0.000 0.770 286 L CB -0.597 41.431 42.059 -0.052 0.000 0.914 286 L HN 0.074 nan 8.230 nan 0.000 0.439 287 G N 0.410 108.851 108.800 -0.598 0.000 2.440 287 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 287 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 287 G C 1.623 176.357 174.900 -0.276 0.000 1.154 287 G CA 0.658 45.450 45.100 -0.515 0.000 0.767 287 G HN 0.225 nan 8.290 nan 0.000 0.552 288 L N 0.554 121.666 121.223 -0.184 0.000 2.056 288 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 288 L C 3.436 180.233 176.870 -0.123 0.000 1.078 288 L CA 1.015 55.784 54.840 -0.118 0.000 0.749 288 L CB -0.460 41.547 42.059 -0.087 0.000 0.901 288 L HN 0.306 nan 8.230 nan 0.000 0.433 289 A N -0.411 122.319 122.820 -0.150 0.000 1.877 289 A HA -0.302 4.018 4.320 -0.000 0.000 0.216 289 A C 2.204 179.721 177.584 -0.110 0.000 1.186 289 A CA 1.970 53.936 52.037 -0.119 0.000 0.620 289 A CB -0.585 18.348 19.000 -0.111 0.000 0.822 289 A HN 0.396 nan 8.150 nan 0.000 0.443 290 Q N 0.024 119.722 119.800 -0.171 0.000 2.030 290 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 290 Q C 1.435 177.406 176.000 -0.048 0.000 0.986 290 Q CA 2.340 58.087 55.803 -0.094 0.000 0.843 290 Q CB -0.310 28.357 28.738 -0.118 0.000 0.904 290 Q HN 0.641 nan 8.270 nan 0.000 0.420 291 D N -1.022 119.340 120.400 -0.063 0.000 2.117 291 D HA -0.083 4.557 4.640 -0.000 0.000 0.198 291 D C 1.934 178.214 176.300 -0.033 0.000 0.982 291 D CA 1.358 55.338 54.000 -0.034 0.000 0.828 291 D CB -0.339 40.440 40.800 -0.035 0.000 0.967 291 D HN 0.141 nan 8.370 nan 0.000 0.464 292 S N -0.002 115.671 115.700 -0.046 0.000 2.402 292 S HA -0.085 4.385 4.470 -0.000 0.000 0.229 292 S C 2.014 176.594 174.600 -0.033 0.000 1.021 292 S CA 0.948 59.123 58.200 -0.041 0.000 0.974 292 S CB -0.121 63.049 63.200 -0.049 0.000 0.800 292 S HN 0.357 nan 8.310 nan 0.000 0.484 293 A N 1.121 123.922 122.820 -0.031 0.000 1.930 293 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 293 A C 2.296 179.873 177.584 -0.012 0.000 1.175 293 A CA 1.855 53.880 52.037 -0.020 0.000 0.627 293 A CB -1.168 17.823 19.000 -0.015 0.000 0.815 293 A HN 0.466 nan 8.150 nan 0.000 0.443 294 T N -0.455 114.094 114.554 -0.009 0.000 2.674 294 T HA -0.148 4.202 4.350 -0.000 0.000 0.265 294 T C 2.305 177.000 174.700 -0.009 0.000 1.039 294 T CA 1.800 63.898 62.100 -0.004 0.000 1.150 294 T CB -0.429 68.440 68.868 0.001 0.000 0.864 294 T HN 0.556 nan 8.240 nan 0.000 0.427 295 S N 1.350 117.041 115.700 -0.014 0.000 2.370 295 S HA -0.162 4.308 4.470 -0.000 0.000 0.226 295 S C 2.150 176.739 174.600 -0.018 0.000 1.033 295 S CA 2.113 60.303 58.200 -0.017 0.000 1.011 295 S CB -0.706 62.480 63.200 -0.023 0.000 0.852 295 S HN 0.736 nan 8.310 nan 0.000 0.457 296 T N -0.930 113.612 114.554 -0.019 0.000 3.129 296 T HA 0.275 4.625 4.350 -0.000 0.000 0.251 296 T C 0.304 174.995 174.700 -0.015 0.000 1.117 296 T CA 0.035 62.123 62.100 -0.019 0.000 1.034 296 T CB -0.566 68.288 68.868 -0.023 0.000 0.968 296 T HN 0.557 nan 8.240 nan 0.000 0.526 297 K N 1.359 121.752 120.400 -0.011 0.000 3.257 297 K HA -0.127 4.193 4.320 -0.000 0.000 0.270 297 K C -0.822 175.774 176.600 -0.007 0.000 0.984 297 K CA 0.344 56.627 56.287 -0.007 0.000 0.739 297 K CB -2.418 30.078 32.500 -0.007 0.000 1.351 297 K HN 0.496 nan 8.250 nan 0.000 0.463 298 S N 1.827 117.523 115.700 -0.008 0.000 2.433 298 S HA 0.356 4.826 4.470 -0.000 0.000 0.310 298 S C -1.885 172.714 174.600 -0.002 0.000 1.097 298 S CA -1.227 56.969 58.200 -0.007 0.000 1.103 298 S CB 1.355 64.548 63.200 -0.012 0.000 0.992 298 S HN 0.111 nan 8.310 nan 0.000 0.469 299 P HA 0.246 nan 4.420 nan 0.000 0.276 299 P C -0.593 176.712 177.300 0.009 0.000 1.264 299 P CA -0.292 62.812 63.100 0.007 0.000 0.769 299 P CB -0.025 31.678 31.700 0.006 0.000 0.840 300 I N 0.980 121.560 120.570 0.015 0.000 2.750 300 I HA 0.215 4.385 4.170 -0.000 0.000 0.279 300 I C 0.948 177.085 176.117 0.032 0.000 1.206 300 I CA -0.761 60.551 61.300 0.021 0.000 1.101 300 I CB 0.569 38.579 38.000 0.018 0.000 1.431 300 I HN 0.054 nan 8.210 nan 0.000 0.551 301 L N 2.286 123.527 121.223 0.029 0.000 1.994 301 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 301 L C 2.227 179.123 176.870 0.043 0.000 1.071 301 L CA 1.621 56.481 54.840 0.033 0.000 0.745 301 L CB -0.410 41.665 42.059 0.026 0.000 0.892 301 L HN 0.621 nan 8.230 nan 0.000 0.431 302 L N -0.466 120.784 121.223 0.045 0.000 2.156 302 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 302 L C 2.703 179.619 176.870 0.075 0.000 1.095 302 L CA 1.065 55.940 54.840 0.057 0.000 0.770 302 L CB -1.121 40.971 42.059 0.055 0.000 0.914 302 L HN 0.308 nan 8.230 nan 0.000 0.439 303 G N -0.488 108.352 108.800 0.066 0.000 2.408 303 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 303 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 303 G C 1.746 176.712 174.900 0.109 0.000 1.150 303 G CA 0.857 46.003 45.100 0.075 0.000 0.776 303 G HN 0.305 nan 8.290 nan 0.000 0.542 304 S N 0.192 115.951 115.700 0.099 0.000 2.356 304 S HA -0.094 4.376 4.470 -0.000 0.000 0.223 304 S C 2.792 177.471 174.600 0.131 0.000 1.032 304 S CA 1.615 59.893 58.200 0.130 0.000 1.005 304 S CB -0.686 62.567 63.200 0.088 0.000 0.867 304 S HN 0.573 nan 8.310 nan 0.000 0.449 305 L N 1.288 122.567 121.223 0.094 0.000 2.056 305 L HA 0.255 4.595 4.340 -0.000 0.000 0.207 305 L C 2.751 179.684 176.870 0.105 0.000 1.078 305 L CA 2.091 56.976 54.840 0.076 0.000 0.749 305 L CB -2.203 39.891 42.059 0.057 0.000 0.901 305 L HN 0.489 nan 8.230 nan 0.000 0.433 306 A N -1.647 121.262 122.820 0.148 0.000 1.883 306 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 306 A C 2.267 180.040 177.584 0.315 0.000 1.186 306 A CA 1.830 54.003 52.037 0.226 0.000 0.624 306 A CB -1.262 17.884 19.000 0.243 0.000 0.822 306 A HN 0.891 nan 8.150 nan 0.000 0.444 307 H N -0.853 118.305 119.070 0.145 0.000 2.290 307 H HA -0.174 4.382 4.556 -0.000 0.000 0.298 307 H C 2.058 177.447 175.328 0.102 0.000 1.087 307 H CA 1.627 57.747 56.048 0.121 0.000 1.291 307 H CB 0.091 29.892 29.762 0.065 0.000 1.369 307 H HN 0.438 nan 8.280 nan 0.000 0.492 308 Q N 0.543 120.312 119.800 -0.052 0.000 2.167 308 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 308 Q C 2.625 178.584 176.000 -0.068 0.000 0.970 308 Q CA 0.813 56.528 55.803 -0.146 0.000 0.855 308 Q CB -0.201 28.484 28.738 -0.089 0.000 0.911 308 Q HN 0.618 nan 8.270 nan 0.000 0.438 309 I N -0.291 120.268 120.570 -0.019 0.000 2.142 309 I HA -0.297 3.873 4.170 -0.000 0.000 0.240 309 I C 1.962 177.936 176.117 -0.237 0.000 1.078 309 I CA 1.290 62.541 61.300 -0.083 0.000 1.343 309 I CB -0.346 37.608 38.000 -0.077 0.000 1.046 309 I HN 0.090 nan 8.210 nan 0.000 0.405 310 Y N 0.452 120.717 120.300 -0.059 0.000 2.274 310 Y HA -0.255 4.295 4.550 -0.000 0.000 0.290 310 Y C 2.671 178.507 175.900 -0.106 0.000 1.145 310 Y CA 1.374 59.425 58.100 -0.082 0.000 1.203 310 Y CB -0.449 38.023 38.460 0.021 0.000 0.984 310 Y HN 0.058 nan 8.280 nan 0.000 0.533 311 R N 0.337 120.854 120.500 0.030 0.000 2.083 311 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 311 R C 2.075 178.324 176.300 -0.084 0.000 1.137 311 R CA 1.895 57.969 56.100 -0.044 0.000 0.951 311 R CB -0.499 29.717 30.300 -0.141 0.000 0.851 311 R HN 0.293 nan 8.270 nan 0.000 0.434 312 M N -0.632 118.888 119.600 -0.134 0.000 2.117 312 M HA -0.198 4.282 4.480 -0.000 0.000 0.262 312 M C 2.349 178.482 176.300 -0.278 0.000 1.065 312 M CA 1.910 57.117 55.300 -0.155 0.000 1.114 312 M CB -0.310 32.228 32.600 -0.103 0.000 1.361 312 M HN 0.224 nan 8.290 nan 0.000 0.408 313 M N -0.464 118.834 119.600 -0.503 0.000 2.108 313 M HA -0.256 4.224 4.480 -0.000 0.000 0.261 313 M C 2.360 178.622 176.300 -0.063 0.000 1.066 313 M CA 1.469 56.458 55.300 -0.518 0.000 1.107 313 M CB -0.706 31.472 32.600 -0.704 0.000 1.356 313 M HN 0.403 nan 8.290 nan 0.000 0.406 314 C N 0.143 119.424 119.300 -0.032 0.000 2.411 314 C HA -0.125 4.335 4.460 -0.000 0.000 0.279 314 C C 2.736 177.734 174.990 0.013 0.000 1.288 314 C CA 1.121 60.151 59.018 0.021 0.000 1.764 314 C CB -1.419 26.332 27.740 0.018 0.000 1.974 314 C HN 0.642 nan 8.230 nan 0.000 0.498 315 A N -0.776 122.040 122.820 -0.006 0.000 2.251 315 A HA 0.085 4.404 4.320 -0.000 0.000 0.209 315 A C 1.550 179.146 177.584 0.019 0.000 1.187 315 A CA 0.597 52.636 52.037 0.003 0.000 0.823 315 A CB -0.205 18.793 19.000 -0.004 0.000 0.846 315 A HN 0.713 nan 8.150 nan 0.000 0.486 316 K N -1.351 119.076 120.400 0.044 0.000 2.536 316 K HA 0.336 4.656 4.320 -0.000 0.000 0.203 316 K C 0.714 177.333 176.600 0.030 0.000 1.063 316 K CA 0.386 56.724 56.287 0.085 0.000 1.063 316 K CB 0.693 33.289 32.500 0.161 0.000 0.843 316 K HN 0.481 nan 8.250 nan 0.000 0.521 317 G N 0.650 109.434 108.800 -0.027 0.000 2.179 317 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 317 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 317 G C 0.328 175.075 174.900 -0.254 0.000 0.990 317 G CA -0.257 44.745 45.100 -0.164 0.000 0.646 317 G HN 0.320 nan 8.290 nan 0.000 0.517 318 Y N 1.621 121.890 120.300 -0.051 0.000 2.482 318 Y HA 0.187 4.737 4.550 -0.000 0.000 0.270 318 Y C 2.735 178.630 175.900 -0.008 0.000 1.152 318 Y CA 1.236 59.311 58.100 -0.041 0.000 1.292 318 Y CB 0.310 38.709 38.460 -0.102 0.000 1.070 318 Y HN 0.455 nan 8.280 nan 0.000 0.528 319 S N 0.563 116.324 115.700 0.101 0.000 2.387 319 S HA -0.237 4.233 4.470 -0.000 0.000 0.230 319 S C 1.703 176.335 174.600 0.053 0.000 1.035 319 S CA 1.377 59.617 58.200 0.067 0.000 1.014 319 S CB -0.233 62.986 63.200 0.032 0.000 0.836 319 S HN 0.425 nan 8.310 nan 0.000 0.466 320 K N 0.729 121.159 120.400 0.049 0.000 2.404 320 K HA 0.214 4.534 4.320 -0.000 0.000 0.194 320 K C 0.045 176.699 176.600 0.090 0.000 1.023 320 K CA 0.099 56.417 56.287 0.051 0.000 1.094 320 K CB 0.203 32.724 32.500 0.034 0.000 0.841 320 K HN 0.411 nan 8.250 nan 0.000 0.523 321 K N 1.329 121.806 120.400 0.127 0.000 2.118 321 K HA 0.049 4.369 4.320 -0.000 0.000 0.264 321 K C -0.528 176.217 176.600 0.242 0.000 1.000 321 K CA -0.487 55.916 56.287 0.194 0.000 0.929 321 K CB 0.927 33.560 32.500 0.221 0.000 1.021 321 K HN -0.038 nan 8.250 nan 0.000 0.463 322 D N 0.964 121.548 120.400 0.307 0.000 2.506 322 D HA -0.115 4.524 4.640 -0.000 0.000 0.234 322 D C 0.831 177.371 176.300 0.400 0.000 1.143 322 D CA 0.036 54.277 54.000 0.402 0.000 0.871 322 D CB 0.411 41.466 40.800 0.425 0.000 1.190 322 D HN 0.446 nan 8.370 nan 0.000 0.459 323 F N 1.951 122.086 119.950 0.309 0.000 2.307 323 F HA -0.124 4.403 4.527 -0.000 0.000 0.301 323 F C 2.032 178.101 175.800 0.447 0.000 1.076 323 F CA 0.869 59.076 58.000 0.346 0.000 1.383 323 F CB -1.366 37.736 39.000 0.170 0.000 1.055 323 F HN 0.287 nan 8.300 nan 0.000 0.526 324 S N 0.252 115.736 115.700 -0.360 0.000 2.507 324 S HA -0.155 4.315 4.470 -0.000 0.000 0.235 324 S C 1.871 176.463 174.600 -0.012 0.000 0.988 324 S CA 0.590 58.691 58.200 -0.165 0.000 0.944 324 S CB -1.372 61.800 63.200 -0.046 0.000 0.762 324 S HN 0.609 nan 8.310 nan 0.000 0.526 325 S N 0.870 116.443 115.700 -0.212 0.000 2.584 325 S HA 0.009 4.479 4.470 -0.000 0.000 0.240 325 S C 1.520 175.913 174.600 -0.344 0.000 0.975 325 S CA 0.559 58.315 58.200 -0.741 0.000 0.949 325 S CB -0.761 62.175 63.200 -0.441 0.000 0.761 325 S HN 0.413 nan 8.310 nan 0.000 0.536 326 V N 1.057 120.872 119.914 -0.165 0.000 2.453 326 V HA -0.149 3.971 4.120 -0.000 0.000 0.252 326 V C 1.805 177.880 176.094 -0.032 0.000 1.068 326 V CA 2.150 64.358 62.300 -0.153 0.000 1.070 326 V CB -0.873 30.862 31.823 -0.146 0.000 0.664 326 V HN 0.645 nan 8.190 nan 0.000 0.461 327 F N 0.862 120.756 119.950 -0.093 0.000 2.095 327 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 327 F C 2.459 178.238 175.800 -0.036 0.000 1.104 327 F CA 2.547 60.527 58.000 -0.034 0.000 1.232 327 F CB -0.499 38.524 39.000 0.039 0.000 0.987 327 F HN 0.235 nan 8.300 nan 0.000 0.475 328 Q N -0.818 118.921 119.800 -0.101 0.000 2.124 328 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 328 Q C 2.262 178.226 176.000 -0.061 0.000 0.977 328 Q CA 1.877 57.626 55.803 -0.090 0.000 0.850 328 Q CB -0.540 28.210 28.738 0.020 0.000 0.901 328 Q HN 0.510 nan 8.270 nan 0.000 0.429 329 F N 0.580 120.352 119.950 -0.296 0.000 2.216 329 F HA -0.123 4.404 4.527 -0.000 0.000 0.300 329 F C 1.497 177.140 175.800 -0.261 0.000 1.085 329 F CA 1.126 58.915 58.000 -0.351 0.000 1.326 329 F CB -0.039 38.533 39.000 -0.713 0.000 1.027 329 F HN 0.051 nan 8.300 nan 0.000 0.497 330 L N -0.523 120.445 121.223 -0.425 0.000 2.270 330 L HA 0.022 4.362 4.340 -0.000 0.000 0.210 330 L C 1.295 177.911 176.870 -0.423 0.000 1.104 330 L CA 0.156 54.714 54.840 -0.471 0.000 0.804 330 L CB -0.390 41.478 42.059 -0.317 0.000 0.937 330 L HN -0.155 nan 8.230 nan 0.000 0.450 331 R N 1.430 121.654 120.500 -0.460 0.000 2.543 331 R HA 0.019 4.359 4.340 -0.000 0.000 0.277 331 R C 0.289 176.442 176.300 -0.245 0.000 1.074 331 R CA -0.085 55.766 56.100 -0.414 0.000 1.076 331 R CB 0.489 30.483 30.300 -0.509 0.000 0.993 331 R HN 0.019 nan 8.270 nan 0.000 0.459 332 E N 2.713 122.805 120.200 -0.180 0.000 2.324 332 E HA -0.022 4.328 4.350 -0.000 0.000 0.271 332 E C -0.844 175.706 176.600 -0.083 0.000 1.028 332 E CA -0.005 56.322 56.400 -0.121 0.000 0.890 332 E CB 0.672 30.318 29.700 -0.090 0.000 1.004 332 E HN 0.481 nan 8.360 nan 0.000 0.431 333 E N 3.288 123.448 120.200 -0.066 0.000 2.301 333 E HA 0.089 4.438 4.350 -0.000 0.000 0.275 333 E C -0.464 176.121 176.600 -0.026 0.000 1.030 333 E CA -0.384 55.995 56.400 -0.035 0.000 0.852 333 E CB 1.154 30.840 29.700 -0.024 0.000 1.060 333 E HN 0.477 nan 8.360 nan 0.000 0.401 334 E N 1.485 121.676 120.200 -0.015 0.000 2.384 334 E HA 0.064 4.414 4.350 -0.000 0.000 0.266 334 E C -0.590 176.004 176.600 -0.010 0.000 1.012 334 E CA 0.378 56.772 56.400 -0.011 0.000 0.901 334 E CB 0.903 30.601 29.700 -0.004 0.000 0.967 334 E HN 0.357 nan 8.360 nan 0.000 0.435 335 T N 0.000 114.547 114.554 -0.011 0.000 3.816 335 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 335 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 335 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 335 T HN 0.000 nan 8.240 nan 0.000 0.658