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 2i9p_1_D 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 LRE 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 0.000 176.356 176.300 0.094 0.000 1.140 40 M CA 0.000 55.357 55.300 0.095 0.000 0.988 40 M CB 0.000 32.658 32.600 0.097 0.000 1.302 41 P HA 0.508 nan 4.420 nan 0.000 0.265 41 P C -0.513 176.779 177.300 -0.014 0.000 1.187 41 P CA -0.163 62.963 63.100 0.043 0.000 0.766 41 P CB 0.848 32.565 31.700 0.029 0.000 0.820 42 V N 2.521 122.426 119.914 -0.014 0.000 2.540 42 V HA 0.584 4.704 4.120 -0.001 0.000 0.302 42 V C 0.684 176.775 176.094 -0.005 0.000 1.035 42 V CA -0.566 61.690 62.300 -0.073 0.000 0.873 42 V CB 1.924 33.657 31.823 -0.150 0.000 0.992 42 V HN 0.751 nan 8.190 nan 0.000 0.428 43 G N 2.936 111.714 108.800 -0.037 0.000 2.338 43 G HA2 0.588 4.548 3.960 -0.001 0.000 0.298 43 G HA3 0.588 4.548 3.960 -0.001 0.000 0.298 43 G C -1.380 173.510 174.900 -0.017 0.000 1.140 43 G CA -0.120 44.975 45.100 -0.009 0.000 0.860 43 G HN 0.417 nan 8.290 nan 0.000 0.470 44 F N 2.246 122.156 119.950 -0.067 0.000 2.539 44 F HA 0.554 5.080 4.527 -0.001 0.000 0.328 44 F C -0.335 175.425 175.800 -0.067 0.000 1.148 44 F CA -1.113 56.839 58.000 -0.080 0.000 0.940 44 F CB 1.823 40.752 39.000 -0.117 0.000 1.194 44 F HN 0.241 nan 8.300 nan 0.000 0.438 45 I N 4.507 125.162 120.570 0.142 0.000 2.382 45 I HA 0.623 4.792 4.170 -0.001 0.000 0.286 45 I C -0.019 176.198 176.117 0.166 0.000 1.002 45 I CA -0.576 60.807 61.300 0.139 0.000 1.135 45 I CB 1.532 39.561 38.000 0.049 0.000 1.288 45 I HN 0.766 nan 8.210 nan 0.000 0.448 46 G N 6.327 115.201 108.800 0.124 0.000 3.251 46 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.680 46 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.680 46 G C -0.899 174.077 174.900 0.127 0.000 1.129 46 G CA -0.917 44.244 45.100 0.101 0.000 0.994 46 G HN 0.560 nan 8.290 nan 0.000 0.450 47 L N 2.989 124.227 121.223 0.026 0.000 2.892 47 L HA 0.526 4.866 4.340 -0.001 0.000 0.251 47 L C 1.437 178.339 176.870 0.054 0.000 1.339 47 L CA 0.056 54.882 54.840 -0.023 0.000 0.900 47 L CB 0.497 42.468 42.059 -0.146 0.000 1.246 47 L HN 0.742 nan 8.230 nan 0.000 0.524 48 G N -0.531 108.305 108.800 0.059 0.000 2.829 48 G HA2 0.053 4.012 3.960 -0.001 0.000 0.173 48 G HA3 0.053 4.012 3.960 -0.001 0.000 0.173 48 G C 0.776 175.715 174.900 0.064 0.000 1.476 48 G CA -0.192 44.940 45.100 0.053 0.000 1.072 48 G HN 0.256 nan 8.290 nan 0.000 0.577 49 N N -0.468 118.269 118.700 0.062 0.000 2.120 49 N HA -0.080 4.659 4.740 -0.001 0.000 0.188 49 N C 2.182 177.738 175.510 0.078 0.000 1.024 49 N CA 1.130 54.223 53.050 0.071 0.000 0.852 49 N CB -0.149 38.386 38.487 0.081 0.000 1.003 49 N HN 0.197 nan 8.380 nan 0.000 0.424 50 M N -0.501 119.150 119.600 0.085 0.000 2.357 50 M HA 0.142 4.622 4.480 -0.001 0.000 0.266 50 M C 2.224 178.586 176.300 0.104 0.000 1.095 50 M CA 0.596 55.949 55.300 0.088 0.000 1.156 50 M CB -1.448 31.204 32.600 0.087 0.000 1.365 50 M HN 0.035 nan 8.290 nan 0.000 0.447 51 G N 0.984 109.851 108.800 0.110 0.000 2.421 51 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.216 51 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.216 51 G C 1.560 176.378 174.900 -0.138 0.000 1.171 51 G CA 0.904 46.044 45.100 0.068 0.000 0.775 51 G HN 0.429 nan 8.290 nan 0.000 0.543 52 N N 1.038 119.739 118.700 0.001 0.000 2.025 52 N HA -0.085 4.655 4.740 -0.001 0.000 0.194 52 N C 0.066 175.632 175.510 0.092 0.000 1.044 52 N CA 1.878 55.004 53.050 0.126 0.000 0.851 52 N CB -0.666 37.928 38.487 0.177 0.000 1.036 52 N HN 0.199 nan 8.380 nan 0.000 0.422 53 P HA -0.089 nan 4.420 nan 0.000 0.217 53 P C 1.775 179.113 177.300 0.063 0.000 1.151 53 P CA 1.134 64.273 63.100 0.064 0.000 0.828 53 P CB -0.079 31.659 31.700 0.064 0.000 0.788 54 M N 0.082 119.716 119.600 0.056 0.000 2.073 54 M HA -0.170 4.310 4.480 -0.001 0.000 0.258 54 M C 2.406 178.715 176.300 0.014 0.000 1.070 54 M CA 2.461 57.832 55.300 0.118 0.000 1.103 54 M CB -1.048 31.715 32.600 0.271 0.000 1.321 54 M HN -0.087 nan 8.290 nan 0.000 0.405 55 A N 0.047 122.646 122.820 -0.369 0.000 1.940 55 A HA -0.207 4.112 4.320 -0.001 0.000 0.219 55 A C 2.065 179.635 177.584 -0.023 0.000 1.176 55 A CA 1.913 53.648 52.037 -0.504 0.000 0.631 55 A CB -0.582 17.855 19.000 -0.939 0.000 0.814 55 A HN 0.455 nan 8.150 nan 0.000 0.446 56 K N -0.556 119.895 120.400 0.084 0.000 2.097 56 K HA -0.097 4.223 4.320 -0.001 0.000 0.205 56 K C 1.801 178.473 176.600 0.120 0.000 1.050 56 K CA 1.198 57.564 56.287 0.131 0.000 0.938 56 K CB -0.156 32.402 32.500 0.097 0.000 0.718 56 K HN 0.359 nan 8.250 nan 0.000 0.442 57 N N 0.999 119.782 118.700 0.138 0.000 2.244 57 N HA -0.092 4.647 4.740 -0.001 0.000 0.183 57 N C 1.676 177.358 175.510 0.285 0.000 1.016 57 N CA 0.916 54.083 53.050 0.195 0.000 0.866 57 N CB -0.060 38.560 38.487 0.221 0.000 0.980 57 N HN 0.121 nan 8.380 nan 0.000 0.430 58 L N 0.206 121.596 121.223 0.278 0.000 2.131 58 L HA -0.092 4.248 4.340 -0.001 0.000 0.210 58 L C 2.268 179.322 176.870 0.305 0.000 1.092 58 L CA 0.886 55.948 54.840 0.370 0.000 0.759 58 L CB -0.253 42.017 42.059 0.352 0.000 0.903 58 L HN 0.172 nan 8.230 nan 0.000 0.435 59 M N -0.945 118.774 119.600 0.199 0.000 2.200 59 M HA -0.181 4.298 4.480 -0.001 0.000 0.265 59 M C 2.227 178.562 176.300 0.058 0.000 1.066 59 M CA 1.543 56.921 55.300 0.130 0.000 1.127 59 M CB -0.271 32.401 32.600 0.120 0.000 1.379 59 M HN 0.081 nan 8.290 nan 0.000 0.420 60 K N -0.354 120.073 120.400 0.044 0.000 2.057 60 K HA -0.173 4.146 4.320 -0.001 0.000 0.207 60 K C 1.496 177.988 176.600 -0.180 0.000 1.049 60 K CA 1.442 57.686 56.287 -0.071 0.000 0.931 60 K CB -0.197 32.241 32.500 -0.103 0.000 0.714 60 K HN 0.431 nan 8.250 nan 0.000 0.440 61 H N -1.439 117.611 119.070 -0.032 0.000 2.551 61 H HA 0.103 4.659 4.556 -0.001 0.000 0.266 61 H C 0.600 175.743 175.328 -0.309 0.000 0.977 61 H CA 0.735 56.704 56.048 -0.133 0.000 1.163 61 H CB 0.708 30.413 29.762 -0.095 0.000 1.381 61 H HN 0.429 nan 8.280 nan 0.000 0.581 62 G N -0.171 108.535 108.800 -0.156 0.000 2.288 62 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.205 62 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.205 62 G C -0.981 173.784 174.900 -0.226 0.000 1.071 62 G CA -0.699 44.297 45.100 -0.173 0.000 0.788 62 G HN 0.212 nan 8.290 nan 0.000 0.491 63 Y N -0.104 120.243 120.300 0.078 0.000 2.360 63 Y HA 0.566 5.116 4.550 0.001 0.000 0.337 63 Y C -1.873 174.066 175.900 0.064 0.000 1.039 63 Y CA -2.811 55.329 58.100 0.066 0.000 1.109 63 Y CB 1.780 40.284 38.460 0.073 0.000 1.201 63 Y HN 0.060 nan 8.280 nan 0.000 0.458 64 P HA 0.185 nan 4.420 nan 0.000 0.276 64 P C -1.061 176.323 177.300 0.140 0.000 1.235 64 P CA -0.210 62.977 63.100 0.146 0.000 0.772 64 P CB 0.766 32.531 31.700 0.108 0.000 0.871 65 L N 4.214 125.509 121.223 0.121 0.000 2.325 65 L HA 0.432 4.771 4.340 -0.001 0.000 0.278 65 L C 0.233 177.146 176.870 0.072 0.000 1.023 65 L CA -0.211 54.688 54.840 0.099 0.000 0.811 65 L CB 1.066 43.175 42.059 0.083 0.000 1.249 65 L HN 0.317 nan 8.230 nan 0.000 0.431 66 I N 4.659 125.266 120.570 0.062 0.000 2.388 66 I HA 0.284 4.454 4.170 -0.001 0.000 0.281 66 I C -0.498 175.655 176.117 0.060 0.000 1.046 66 I CA -0.419 60.913 61.300 0.053 0.000 1.187 66 I CB 0.718 38.740 38.000 0.038 0.000 1.351 66 I HN 0.284 nan 8.210 nan 0.000 0.472 67 I N 6.407 127.003 120.570 0.044 0.000 2.472 67 I HA 0.262 4.431 4.170 -0.001 0.000 0.290 67 I C -0.490 175.701 176.117 0.123 0.000 1.016 67 I CA -0.423 60.883 61.300 0.011 0.000 1.348 67 I CB 0.933 38.864 38.000 -0.115 0.000 1.417 67 I HN 0.398 nan 8.210 nan 0.000 0.521 68 Y N 4.745 125.032 120.300 -0.022 0.000 2.513 68 Y HA 0.521 5.071 4.550 -0.001 0.000 0.340 68 Y C -1.455 174.452 175.900 0.012 0.000 1.055 68 Y CA -1.008 57.089 58.100 -0.005 0.000 1.020 68 Y CB 1.661 40.114 38.460 -0.010 0.000 1.301 68 Y HN 0.611 nan 8.280 nan 0.000 0.453 69 D N 3.677 123.372 120.400 -1.175 0.000 2.886 69 D HA 0.103 4.742 4.640 -0.001 0.000 0.216 69 D C -0.280 175.491 176.300 -0.881 0.000 1.256 69 D CA -0.315 53.203 54.000 -0.804 0.000 0.844 69 D CB 2.877 43.521 40.800 -0.261 0.000 1.669 69 D HN 0.565 nan 8.370 nan 0.000 0.513 70 V N 4.276 123.907 119.914 -0.472 0.000 2.720 70 V HA 0.001 4.121 4.120 -0.001 0.000 0.256 70 V C 0.634 176.725 176.094 -0.004 0.000 1.082 70 V CA 1.110 63.335 62.300 -0.124 0.000 1.101 70 V CB -0.457 31.398 31.823 0.054 0.000 0.693 70 V HN 0.427 nan 8.190 nan 0.000 0.479 71 F N 2.888 122.765 119.950 -0.122 0.000 2.350 71 F HA 0.473 4.999 4.527 -0.001 0.000 0.365 71 F C -1.030 174.727 175.800 -0.072 0.000 1.122 71 F CA -2.520 55.442 58.000 -0.063 0.000 1.139 71 F CB 1.523 40.503 39.000 -0.034 0.000 1.220 71 F HN 0.065 nan 8.300 nan 0.000 0.499 72 P HA -0.059 nan 4.420 nan 0.000 0.220 72 P C 1.192 178.390 177.300 -0.169 0.000 1.152 72 P CA 1.781 64.748 63.100 -0.222 0.000 0.812 72 P CB -0.256 31.318 31.700 -0.210 0.000 0.792 73 D N 0.883 121.081 120.400 -0.337 0.000 2.149 73 D HA -0.163 4.476 4.640 -0.001 0.000 0.198 73 D C 2.141 178.524 176.300 0.139 0.000 0.990 73 D CA 1.752 55.706 54.000 -0.077 0.000 0.839 73 D CB -1.107 39.677 40.800 -0.027 0.000 0.948 73 D HN 0.220 nan 8.370 nan 0.000 0.460 74 A N -0.590 122.406 122.820 0.293 0.000 2.076 74 A HA -0.013 4.306 4.320 -0.001 0.000 0.220 74 A C 2.420 180.161 177.584 0.260 0.000 1.160 74 A CA 1.863 54.067 52.037 0.279 0.000 0.653 74 A CB -0.792 18.376 19.000 0.279 0.000 0.801 74 A HN 0.674 nan 8.150 nan 0.000 0.455 75 C N -1.463 117.947 119.300 0.184 0.000 2.504 75 C HA 0.207 4.667 4.460 -0.001 0.000 0.279 75 C C 3.210 178.353 174.990 0.255 0.000 1.358 75 C CA 0.892 60.056 59.018 0.244 0.000 1.747 75 C CB -0.798 27.000 27.740 0.097 0.000 2.037 75 C HN 0.758 nan 8.230 nan 0.000 0.503 76 K N 1.337 121.811 120.400 0.123 0.000 2.144 76 K HA -0.296 4.024 4.320 -0.001 0.000 0.209 76 K C 1.714 178.326 176.600 0.021 0.000 1.047 76 K CA 2.318 58.640 56.287 0.059 0.000 0.927 76 K CB -1.035 31.480 32.500 0.025 0.000 0.716 76 K HN 0.747 nan 8.250 nan 0.000 0.454 77 E N -1.512 118.660 120.200 -0.048 0.000 2.153 77 E HA -0.102 4.248 4.350 -0.001 0.000 0.194 77 E C 1.721 178.122 176.600 -0.331 0.000 0.988 77 E CA 1.230 57.478 56.400 -0.253 0.000 0.811 77 E CB -0.153 29.271 29.700 -0.460 0.000 0.746 77 E HN 0.740 nan 8.360 nan 0.000 0.466 78 F N 0.210 120.158 119.950 -0.003 0.000 2.473 78 F HA 0.040 4.566 4.527 -0.001 0.000 0.294 78 F C 2.512 178.317 175.800 0.008 0.000 1.103 78 F CA 0.468 58.467 58.000 -0.002 0.000 1.442 78 F CB -0.159 38.837 39.000 -0.007 0.000 1.097 78 F HN -0.009 nan 8.300 nan 0.000 0.547 79 Q N 0.593 120.496 119.800 0.172 0.000 2.226 79 Q HA -0.192 4.148 4.340 -0.001 0.000 0.204 79 Q C 1.177 177.210 176.000 0.055 0.000 0.975 79 Q CA 1.775 57.638 55.803 0.100 0.000 0.866 79 Q CB -0.024 28.761 28.738 0.077 0.000 0.915 79 Q HN 0.302 nan 8.270 nan 0.000 0.440 80 D N -0.422 119.993 120.400 0.024 0.000 2.194 80 D HA -0.041 4.599 4.640 -0.001 0.000 0.204 80 D C 1.377 177.675 176.300 -0.003 0.000 0.964 80 D CA 1.033 55.031 54.000 -0.002 0.000 0.846 80 D CB -0.129 40.653 40.800 -0.031 0.000 0.962 80 D HN 0.334 nan 8.370 nan 0.000 0.490 81 A N -0.001 122.819 122.820 0.000 0.000 2.168 81 A HA 0.340 4.659 4.320 -0.001 0.000 0.215 81 A C 1.843 179.451 177.584 0.040 0.000 1.152 81 A CA 1.421 53.464 52.037 0.011 0.000 0.716 81 A CB -0.234 18.776 19.000 0.017 0.000 0.794 81 A HN 0.300 nan 8.150 nan 0.000 0.465 82 G N -1.355 107.476 108.800 0.052 0.000 2.184 82 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.206 82 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.206 82 G C -0.180 174.762 174.900 0.070 0.000 0.995 82 G CA 0.097 45.229 45.100 0.052 0.000 0.651 82 G HN 0.436 nan 8.290 nan 0.000 0.511 83 E N 0.373 120.633 120.200 0.100 0.000 2.318 83 E HA 0.416 4.766 4.350 -0.001 0.000 0.265 83 E C 0.210 176.867 176.600 0.094 0.000 1.069 83 E CA -0.471 55.995 56.400 0.110 0.000 0.893 83 E CB 0.933 30.728 29.700 0.158 0.000 1.076 83 E HN 0.498 nan 8.360 nan 0.000 0.414 84 Q N 1.057 120.904 119.800 0.078 0.000 2.296 84 Q HA 0.330 4.670 4.340 -0.001 0.000 0.257 84 Q C -1.086 174.957 176.000 0.072 0.000 0.942 84 Q CA -0.516 55.327 55.803 0.066 0.000 0.939 84 Q CB 0.980 29.749 28.738 0.052 0.000 1.198 84 Q HN 0.225 nan 8.270 nan 0.000 0.429 85 V N 5.007 124.968 119.914 0.078 0.000 2.481 85 V HA 0.478 4.598 4.120 -0.001 0.000 0.286 85 V C 0.218 176.368 176.094 0.093 0.000 1.042 85 V CA -0.604 61.752 62.300 0.093 0.000 0.928 85 V CB 1.113 32.994 31.823 0.097 0.000 0.986 85 V HN 0.680 nan 8.190 nan 0.000 0.462 86 V N 1.504 121.493 119.914 0.125 0.000 3.166 86 V HA 0.643 4.762 4.120 -0.001 0.000 0.317 86 V C 0.767 176.929 176.094 0.114 0.000 1.136 86 V CA 0.026 62.374 62.300 0.079 0.000 1.035 86 V CB 1.800 33.634 31.823 0.019 0.000 1.110 86 V HN 0.823 nan 8.190 nan 0.000 0.450 87 S N -0.221 115.478 115.700 -0.002 0.000 2.558 87 S HA 0.333 4.803 4.470 -0.001 0.000 0.217 87 S C 0.704 175.130 174.600 -0.290 0.000 0.975 87 S CA 0.371 58.561 58.200 -0.017 0.000 0.912 87 S CB -0.630 62.562 63.200 -0.014 0.000 0.776 87 S HN 1.863 nan 8.310 nan 0.000 0.526 88 S N -0.434 114.901 115.700 -0.610 0.000 2.615 88 S HA 0.504 4.974 4.470 -0.001 0.000 0.268 88 S C -3.020 171.099 174.600 -0.803 0.000 1.146 88 S CA -1.034 56.596 58.200 -0.950 0.000 0.818 88 S CB 0.930 63.880 63.200 -0.415 0.000 1.111 88 S HN -0.097 nan 8.310 nan 0.000 0.465 89 P HA 0.001 nan 4.420 nan 0.000 0.215 89 P C 1.745 178.926 177.300 -0.198 0.000 1.157 89 P CA 2.485 65.413 63.100 -0.286 0.000 0.868 89 P CB -0.325 31.253 31.700 -0.203 0.000 0.788 90 A N 0.009 122.724 122.820 -0.176 0.000 1.927 90 A HA -0.277 4.042 4.320 -0.001 0.000 0.220 90 A C 1.842 179.365 177.584 -0.102 0.000 1.185 90 A CA 2.551 54.521 52.037 -0.112 0.000 0.639 90 A CB -1.704 17.240 19.000 -0.093 0.000 0.820 90 A HN 0.153 nan 8.150 nan 0.000 0.451 91 D N -0.866 119.455 120.400 -0.132 0.000 2.224 91 D HA -0.012 4.627 4.640 -0.001 0.000 0.205 91 D C 1.843 178.101 176.300 -0.071 0.000 0.965 91 D CA 0.936 54.879 54.000 -0.096 0.000 0.852 91 D CB -0.167 40.568 40.800 -0.107 0.000 0.947 91 D HN 0.249 nan 8.370 nan 0.000 0.494 92 V N 1.031 120.893 119.914 -0.085 0.000 2.270 92 V HA -0.216 3.903 4.120 -0.001 0.000 0.245 92 V C 2.456 178.524 176.094 -0.044 0.000 1.043 92 V CA 1.802 64.074 62.300 -0.046 0.000 1.014 92 V CB -0.826 30.974 31.823 -0.039 0.000 0.645 92 V HN 0.234 nan 8.190 nan 0.000 0.447 93 A N 0.038 122.824 122.820 -0.057 0.000 1.978 93 A HA -0.221 4.098 4.320 -0.001 0.000 0.220 93 A C 2.294 179.861 177.584 -0.029 0.000 1.170 93 A CA 2.232 54.245 52.037 -0.041 0.000 0.636 93 A CB -0.766 18.211 19.000 -0.038 0.000 0.810 93 A HN 0.650 nan 8.150 nan 0.000 0.448 94 E N 0.190 120.371 120.200 -0.032 0.000 2.265 94 E HA -0.163 4.186 4.350 -0.001 0.000 0.196 94 E C 1.814 178.404 176.600 -0.016 0.000 0.996 94 E CA 1.690 58.077 56.400 -0.023 0.000 0.832 94 E CB -0.585 29.100 29.700 -0.026 0.000 0.756 94 E HN 0.827 nan 8.360 nan 0.000 0.491 95 K N -1.640 118.750 120.400 -0.016 0.000 2.425 95 K HA 0.484 4.804 4.320 -0.001 0.000 0.201 95 K C 0.435 177.031 176.600 -0.007 0.000 1.128 95 K CA 0.455 56.737 56.287 -0.007 0.000 1.000 95 K CB 1.547 34.046 32.500 -0.001 0.000 0.961 95 K HN 0.277 nan 8.250 nan 0.000 0.555 96 A N 1.145 123.957 122.820 -0.015 0.000 2.304 96 A HA 0.452 4.771 4.320 -0.001 0.000 0.314 96 A C 0.391 177.958 177.584 -0.028 0.000 1.187 96 A CA -0.102 51.922 52.037 -0.021 0.000 0.810 96 A CB 0.722 19.707 19.000 -0.026 0.000 1.183 96 A HN 0.251 nan 8.150 nan 0.000 0.487 97 D N 2.003 122.385 120.400 -0.031 0.000 2.224 97 D HA 0.083 4.723 4.640 -0.001 0.000 0.205 97 D C 0.812 177.082 176.300 -0.050 0.000 0.965 97 D CA 1.454 55.434 54.000 -0.033 0.000 0.852 97 D CB -0.092 40.691 40.800 -0.029 0.000 0.947 97 D HN 0.800 nan 8.370 nan 0.000 0.494 98 R N -0.665 119.791 120.500 -0.074 0.000 2.533 98 R HA 0.659 4.998 4.340 -0.001 0.000 0.288 98 R C -1.666 174.558 176.300 -0.127 0.000 1.039 98 R CA -0.634 55.406 56.100 -0.101 0.000 0.909 98 R CB 1.293 31.514 30.300 -0.132 0.000 1.195 98 R HN 0.195 nan 8.270 nan 0.000 0.438 99 I N 3.781 124.273 120.570 -0.129 0.000 2.646 99 I HA 0.536 4.705 4.170 -0.001 0.000 0.299 99 I C -0.226 175.750 176.117 -0.235 0.000 1.036 99 I CA -1.451 59.754 61.300 -0.159 0.000 1.074 99 I CB 2.324 40.255 38.000 -0.114 0.000 1.258 99 I HN 0.528 nan 8.210 nan 0.000 0.430 100 I N 2.959 123.298 120.570 -0.384 0.000 2.569 100 I HA 0.416 4.585 4.170 -0.001 0.000 0.296 100 I C -0.473 175.307 176.117 -0.562 0.000 1.028 100 I CA -0.494 60.477 61.300 -0.548 0.000 1.082 100 I CB 2.459 39.895 38.000 -0.941 0.000 1.264 100 I HN 0.585 nan 8.210 nan 0.000 0.429 101 T N 2.794 117.161 114.554 -0.312 0.000 2.847 101 T HA 0.568 4.917 4.350 -0.001 0.000 0.291 101 T C -0.557 174.126 174.700 -0.029 0.000 0.998 101 T CA -0.611 61.407 62.100 -0.138 0.000 0.967 101 T CB 1.626 70.488 68.868 -0.010 0.000 0.954 101 T HN 0.393 nan 8.240 nan 0.000 0.441 102 M N 4.851 124.486 119.600 0.058 0.000 2.386 102 M HA 0.522 5.001 4.480 -0.001 0.000 0.245 102 M C -1.720 174.656 176.300 0.128 0.000 0.982 102 M CA -1.359 54.023 55.300 0.137 0.000 0.860 102 M CB -0.653 32.111 32.600 0.273 0.000 1.371 102 M HN 0.680 nan 8.290 nan 0.000 0.425 103 L N 3.299 124.586 121.223 0.106 0.000 2.313 103 L HA 0.659 4.999 4.340 -0.001 0.000 0.268 103 L C -1.558 175.362 176.870 0.083 0.000 1.010 103 L CA -1.984 52.913 54.840 0.094 0.000 0.814 103 L CB 0.851 42.971 42.059 0.102 0.000 1.304 103 L HN 0.283 nan 8.230 nan 0.000 0.441 104 P HA -0.035 nan 4.420 nan 0.000 0.213 104 P C 0.341 177.674 177.300 0.054 0.000 1.170 104 P CA 1.007 64.140 63.100 0.056 0.000 0.893 104 P CB 0.290 32.015 31.700 0.041 0.000 0.784 105 T N -3.755 110.832 114.554 0.054 0.000 2.681 105 T HA 0.329 4.678 4.350 -0.001 0.000 0.296 105 T C 1.130 175.863 174.700 0.056 0.000 1.157 105 T CA -0.283 61.845 62.100 0.047 0.000 1.025 105 T CB 0.544 69.431 68.868 0.031 0.000 1.441 105 T HN -0.295 nan 8.240 nan 0.000 0.504 106 S N 0.798 116.524 115.700 0.043 0.000 2.380 106 S HA -0.195 4.274 4.470 -0.001 0.000 0.229 106 S C 2.121 176.753 174.600 0.053 0.000 1.050 106 S CA 2.499 60.725 58.200 0.043 0.000 1.100 106 S CB -0.948 62.264 63.200 0.021 0.000 0.984 106 S HN 0.718 nan 8.310 nan 0.000 0.434 107 I N 1.508 122.105 120.570 0.045 0.000 2.248 107 I HA -0.260 3.909 4.170 -0.001 0.000 0.248 107 I C 1.691 177.848 176.117 0.067 0.000 1.107 107 I CA 1.907 63.235 61.300 0.048 0.000 1.373 107 I CB -0.860 37.164 38.000 0.040 0.000 1.055 107 I HN 0.152 nan 8.210 nan 0.000 0.418 108 N N 1.835 120.580 118.700 0.074 0.000 2.084 108 N HA -0.087 4.652 4.740 -0.001 0.000 0.190 108 N C 2.053 177.637 175.510 0.124 0.000 1.030 108 N CA 1.707 54.811 53.050 0.089 0.000 0.849 108 N CB -0.403 38.134 38.487 0.083 0.000 1.012 108 N HN 0.517 nan 8.380 nan 0.000 0.423 109 A N 0.961 123.874 122.820 0.155 0.000 1.877 109 A HA -0.074 4.245 4.320 -0.001 0.000 0.216 109 A C 2.191 179.945 177.584 0.283 0.000 1.186 109 A CA 1.014 53.216 52.037 0.274 0.000 0.620 109 A CB -0.825 18.331 19.000 0.260 0.000 0.822 109 A HN 0.205 nan 8.150 nan 0.000 0.443 110 I N -0.093 120.565 120.570 0.147 0.000 2.151 110 I HA -0.318 3.851 4.170 -0.001 0.000 0.243 110 I C 3.095 179.283 176.117 0.118 0.000 1.080 110 I CA 2.044 63.405 61.300 0.102 0.000 1.339 110 I CB -0.511 37.518 38.000 0.047 0.000 1.039 110 I HN 0.566 nan 8.210 nan 0.000 0.409 111 E N 0.835 121.096 120.200 0.102 0.000 2.028 111 E HA -0.152 4.198 4.350 -0.001 0.000 0.191 111 E C 2.318 178.966 176.600 0.080 0.000 0.988 111 E CA 1.353 57.801 56.400 0.081 0.000 0.799 111 E CB -1.088 28.655 29.700 0.071 0.000 0.755 111 E HN 0.591 nan 8.360 nan 0.000 0.447 112 A N -0.737 122.134 122.820 0.085 0.000 1.986 112 A HA -0.041 4.278 4.320 -0.001 0.000 0.220 112 A C 2.279 179.810 177.584 -0.089 0.000 1.171 112 A CA 1.817 53.854 52.037 -0.001 0.000 0.640 112 A CB -0.579 18.400 19.000 -0.035 0.000 0.811 112 A HN 0.605 nan 8.150 nan 0.000 0.451 113 Y N -0.524 119.799 120.300 0.038 0.000 2.239 113 Y HA 0.010 4.559 4.550 -0.001 0.000 0.293 113 Y C 2.765 178.667 175.900 0.003 0.000 1.126 113 Y CA 1.526 59.641 58.100 0.026 0.000 1.128 113 Y CB -0.097 38.381 38.460 0.031 0.000 1.066 113 Y HN 0.217 nan 8.280 nan 0.000 0.516 114 S N -0.207 115.594 115.700 0.169 0.000 2.558 114 S HA 0.146 4.615 4.470 -0.001 0.000 0.217 114 S C 1.152 175.780 174.600 0.047 0.000 0.975 114 S CA 0.246 58.494 58.200 0.080 0.000 0.912 114 S CB -0.530 62.699 63.200 0.048 0.000 0.776 114 S HN 0.410 nan 8.310 nan 0.000 0.526 115 G N 0.964 109.791 108.800 0.046 0.000 2.690 115 G HA2 0.381 4.341 3.960 -0.001 0.000 0.239 115 G HA3 0.381 4.341 3.960 -0.001 0.000 0.239 115 G C 1.111 176.016 174.900 0.008 0.000 1.233 115 G CA -0.061 45.054 45.100 0.025 0.000 0.847 115 G HN 0.287 nan 8.290 nan 0.000 0.588 116 A N 0.534 123.356 122.820 0.004 0.000 1.948 116 A HA -0.124 4.196 4.320 -0.001 0.000 0.220 116 A C 1.642 179.216 177.584 -0.016 0.000 1.177 116 A CA 1.432 53.467 52.037 -0.004 0.000 0.636 116 A CB -0.211 18.788 19.000 -0.002 0.000 0.815 116 A HN 0.676 nan 8.150 nan 0.000 0.449 117 N N -0.160 118.523 118.700 -0.029 0.000 2.610 117 N HA 0.266 5.006 4.740 -0.001 0.000 0.309 117 N C 0.289 175.753 175.510 -0.077 0.000 1.536 117 N CA 0.189 53.206 53.050 -0.057 0.000 0.954 117 N CB 0.799 39.242 38.487 -0.073 0.000 1.310 117 N HN 0.401 nan 8.380 nan 0.000 0.502 118 G N 0.135 108.907 108.800 -0.047 0.000 2.557 118 G HA2 0.323 4.282 3.960 -0.001 0.000 0.292 118 G HA3 0.323 4.282 3.960 -0.001 0.000 0.292 118 G C 1.193 176.059 174.900 -0.057 0.000 1.237 118 G CA -0.535 44.536 45.100 -0.049 0.000 0.978 118 G HN 0.103 nan 8.290 nan 0.000 0.498 119 I N -0.432 120.093 120.570 -0.074 0.000 2.163 119 I HA -0.167 4.002 4.170 -0.001 0.000 0.243 119 I C 2.509 178.634 176.117 0.013 0.000 1.085 119 I CA 1.017 62.280 61.300 -0.061 0.000 1.347 119 I CB -0.174 37.752 38.000 -0.123 0.000 1.044 119 I HN 0.296 nan 8.210 nan 0.000 0.408 120 L N 0.259 121.521 121.223 0.065 0.000 2.450 120 L HA -0.175 4.164 4.340 -0.001 0.000 0.224 120 L C 2.591 179.477 176.870 0.026 0.000 1.149 120 L CA 0.722 55.600 54.840 0.064 0.000 0.816 120 L CB -0.602 41.503 42.059 0.076 0.000 0.932 120 L HN 0.072 nan 8.230 nan 0.000 0.449 121 K N -0.868 119.537 120.400 0.008 0.000 2.217 121 K HA -0.067 4.252 4.320 -0.001 0.000 0.202 121 K C 1.718 178.312 176.600 -0.009 0.000 1.051 121 K CA 0.624 56.909 56.287 -0.004 0.000 0.952 121 K CB 0.047 32.538 32.500 -0.014 0.000 0.736 121 K HN 0.162 nan 8.250 nan 0.000 0.453 122 K N -0.129 120.264 120.400 -0.012 0.000 2.644 122 K HA 0.290 4.610 4.320 -0.001 0.000 0.198 122 K C -0.407 176.188 176.600 -0.008 0.000 1.113 122 K CA 0.064 56.343 56.287 -0.013 0.000 1.073 122 K CB 0.945 33.430 32.500 -0.024 0.000 0.811 122 K HN 0.257 nan 8.250 nan 0.000 0.508 123 V N 1.704 121.621 119.914 0.005 0.000 2.740 123 V HA 0.544 4.663 4.120 -0.001 0.000 0.303 123 V C 0.292 176.392 176.094 0.009 0.000 1.054 123 V CA 0.595 62.903 62.300 0.013 0.000 1.106 123 V CB 0.770 32.617 31.823 0.039 0.000 0.957 123 V HN 0.505 nan 8.190 nan 0.000 0.486 124 K N 4.272 124.675 120.400 0.006 0.000 2.095 124 K HA 0.768 5.088 4.320 -0.001 0.000 0.252 124 K C 0.440 177.043 176.600 0.005 0.000 0.977 124 K CA -0.156 56.133 56.287 0.003 0.000 0.900 124 K CB 0.351 32.849 32.500 -0.002 0.000 1.060 124 K HN 1.585 nan 8.250 nan 0.000 0.449 125 K N -0.026 120.376 120.400 0.003 0.000 2.569 125 K HA 0.380 4.699 4.320 -0.001 0.000 0.280 125 K C 1.536 178.137 176.600 0.002 0.000 0.984 125 K CA 0.876 57.165 56.287 0.003 0.000 1.064 125 K CB -1.201 31.299 32.500 0.001 0.000 0.866 125 K HN 2.442 nan 8.250 nan 0.000 0.492 126 G N 1.192 109.994 108.800 0.004 0.000 2.166 126 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.260 126 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.260 126 G C 0.534 175.432 174.900 -0.004 0.000 0.986 126 G CA 0.658 45.758 45.100 -0.000 0.000 0.683 126 G HN 1.250 nan 8.290 nan 0.000 0.527 127 S N -0.786 114.914 115.700 0.001 0.000 2.585 127 S HA 0.503 4.973 4.470 -0.001 0.000 0.273 127 S C 0.162 174.758 174.600 -0.006 0.000 1.339 127 S CA -0.195 58.002 58.200 -0.005 0.000 1.028 127 S CB 1.650 64.852 63.200 0.003 0.000 0.906 127 S HN 0.778 nan 8.310 nan 0.000 0.528 128 L N 3.911 125.115 121.223 -0.032 0.000 2.276 128 L HA 0.491 4.830 4.340 -0.001 0.000 0.286 128 L C -1.248 175.585 176.870 -0.062 0.000 1.024 128 L CA -0.007 54.801 54.840 -0.052 0.000 0.826 128 L CB 0.121 42.126 42.059 -0.089 0.000 1.211 128 L HN 0.523 nan 8.230 nan 0.000 0.422 129 L N 6.561 127.764 121.223 -0.032 0.000 2.282 129 L HA 0.535 4.874 4.340 -0.001 0.000 0.288 129 L C -0.564 176.174 176.870 -0.221 0.000 1.033 129 L CA -0.477 54.352 54.840 -0.019 0.000 0.807 129 L CB 1.537 43.728 42.059 0.221 0.000 1.209 129 L HN 0.537 nan 8.230 nan 0.000 0.423 130 I N 2.377 122.805 120.570 -0.237 0.000 2.418 130 I HA 0.216 4.385 4.170 -0.001 0.000 0.287 130 I C -0.841 175.114 176.117 -0.271 0.000 1.008 130 I CA -0.365 60.723 61.300 -0.354 0.000 1.104 130 I CB 2.268 40.086 38.000 -0.302 0.000 1.264 130 I HN 0.525 nan 8.210 nan 0.000 0.438 131 D N 3.777 123.965 120.400 -0.353 0.000 2.427 131 D HA 0.281 4.921 4.640 -0.001 0.000 0.226 131 D C 0.155 176.426 176.300 -0.048 0.000 1.076 131 D CA -0.139 53.812 54.000 -0.082 0.000 0.849 131 D CB 1.252 42.106 40.800 0.089 0.000 1.052 131 D HN 0.319 nan 8.370 nan 0.000 0.515 132 S N 1.263 116.963 115.700 0.001 0.000 2.597 132 S HA 0.120 4.589 4.470 -0.001 0.000 0.224 132 S C 0.385 175.035 174.600 0.083 0.000 0.955 132 S CA -0.495 57.752 58.200 0.078 0.000 0.933 132 S CB 0.167 63.472 63.200 0.175 0.000 0.788 132 S HN 0.425 nan 8.310 nan 0.000 0.488 133 S N 2.098 117.846 115.700 0.080 0.000 2.584 133 S HA 0.180 4.650 4.470 -0.001 0.000 0.270 133 S C 0.415 175.051 174.600 0.060 0.000 1.346 133 S CA -0.089 58.160 58.200 0.082 0.000 1.018 133 S CB 0.590 63.853 63.200 0.105 0.000 0.899 133 S HN 0.237 nan 8.310 nan 0.000 0.542 134 T N 3.149 117.730 114.554 0.045 0.000 2.781 134 T HA 0.544 4.894 4.350 -0.001 0.000 0.305 134 T C 0.139 174.854 174.700 0.026 0.000 1.001 134 T CA -0.372 61.741 62.100 0.021 0.000 0.950 134 T CB -0.683 68.187 68.868 0.003 0.000 0.955 134 T HN 0.549 nan 8.240 nan 0.000 0.471 135 I N -0.703 119.882 120.570 0.026 0.000 3.264 135 I HA 0.609 4.778 4.170 -0.001 0.000 0.315 135 I C -0.690 175.431 176.117 0.006 0.000 1.154 135 I CA -1.288 60.026 61.300 0.024 0.000 0.962 135 I CB 1.884 39.912 38.000 0.047 0.000 1.265 135 I HN 0.236 nan 8.210 nan 0.000 0.463 136 D N 3.042 123.441 120.400 -0.003 0.000 2.487 136 D HA 0.098 4.737 4.640 -0.001 0.000 0.243 136 D C -1.788 174.502 176.300 -0.015 0.000 1.154 136 D CA -1.017 52.974 54.000 -0.015 0.000 0.876 136 D CB 1.694 42.483 40.800 -0.018 0.000 1.161 136 D HN 0.320 nan 8.370 nan 0.000 0.478 137 P HA -0.146 nan 4.420 nan 0.000 0.215 137 P C 1.057 178.338 177.300 -0.032 0.000 1.153 137 P CA 1.459 64.547 63.100 -0.019 0.000 0.853 137 P CB 0.062 31.745 31.700 -0.027 0.000 0.788 138 A N -0.478 122.320 122.820 -0.037 0.000 1.917 138 A HA -0.203 4.117 4.320 -0.001 0.000 0.219 138 A C 2.337 179.882 177.584 -0.065 0.000 1.182 138 A CA 2.203 54.212 52.037 -0.046 0.000 0.633 138 A CB -1.812 17.165 19.000 -0.039 0.000 0.819 138 A HN 0.088 nan 8.150 nan 0.000 0.448 139 V N -0.080 119.799 119.914 -0.059 0.000 2.548 139 V HA -0.183 3.937 4.120 -0.001 0.000 0.249 139 V C 2.700 178.709 176.094 -0.141 0.000 1.055 139 V CA 2.042 64.293 62.300 -0.082 0.000 1.065 139 V CB -0.727 31.067 31.823 -0.048 0.000 0.681 139 V HN 0.582 nan 8.190 nan 0.000 0.462 140 S N 0.049 115.692 115.700 -0.096 0.000 2.359 140 S HA -0.236 4.233 4.470 -0.001 0.000 0.224 140 S C 1.973 176.419 174.600 -0.257 0.000 1.035 140 S CA 1.566 59.697 58.200 -0.114 0.000 1.018 140 S CB -0.289 62.961 63.200 0.083 0.000 0.876 140 S HN 0.603 nan 8.310 nan 0.000 0.448 141 K N 1.108 121.419 120.400 -0.148 0.000 2.057 141 K HA -0.107 4.212 4.320 -0.001 0.000 0.207 141 K C 2.258 178.733 176.600 -0.210 0.000 1.049 141 K CA 1.238 57.437 56.287 -0.147 0.000 0.931 141 K CB -0.202 32.247 32.500 -0.085 0.000 0.714 141 K HN 0.420 nan 8.250 nan 0.000 0.440 142 E N 0.929 121.010 120.200 -0.197 0.000 2.070 142 E HA -0.207 4.142 4.350 -0.001 0.000 0.197 142 E C 2.111 178.541 176.600 -0.284 0.000 1.004 142 E CA 1.198 57.484 56.400 -0.191 0.000 0.805 142 E CB -0.131 29.481 29.700 -0.147 0.000 0.744 142 E HN 0.234 nan 8.360 nan 0.000 0.451 143 L N 0.323 121.274 121.223 -0.454 0.000 2.017 143 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 143 L C 2.632 179.053 176.870 -0.749 0.000 1.073 143 L CA 1.017 55.446 54.840 -0.685 0.000 0.745 143 L CB -0.538 40.813 42.059 -1.179 0.000 0.894 143 L HN 0.151 nan 8.230 nan 0.000 0.432 144 A N 0.096 122.418 122.820 -0.830 0.000 1.917 144 A HA -0.245 4.074 4.320 -0.001 0.000 0.219 144 A C 2.527 179.983 177.584 -0.213 0.000 1.182 144 A CA 2.237 54.001 52.037 -0.454 0.000 0.633 144 A CB -0.533 18.339 19.000 -0.213 0.000 0.819 144 A HN 0.255 nan 8.150 nan 0.000 0.448 145 K N -0.491 119.794 120.400 -0.192 0.000 2.057 145 K HA -0.086 4.233 4.320 -0.001 0.000 0.207 145 K C 2.032 178.569 176.600 -0.105 0.000 1.049 145 K CA 1.433 57.651 56.287 -0.115 0.000 0.931 145 K CB -0.499 31.942 32.500 -0.098 0.000 0.714 145 K HN 0.712 nan 8.250 nan 0.000 0.440 146 E N 0.076 120.191 120.200 -0.141 0.000 2.152 146 E HA -0.060 4.289 4.350 -0.001 0.000 0.192 146 E C 2.099 178.658 176.600 -0.068 0.000 0.983 146 E CA 0.998 57.339 56.400 -0.099 0.000 0.818 146 E CB -0.098 29.538 29.700 -0.105 0.000 0.758 146 E HN 0.218 nan 8.360 nan 0.000 0.467 147 V N 1.416 121.275 119.914 -0.091 0.000 2.323 147 V HA -0.189 3.930 4.120 -0.001 0.000 0.244 147 V C 2.367 178.467 176.094 0.009 0.000 1.041 147 V CA 1.694 63.990 62.300 -0.007 0.000 1.025 147 V CB -0.437 31.418 31.823 0.054 0.000 0.656 147 V HN 0.161 nan 8.190 nan 0.000 0.451 148 E N -0.116 120.080 120.200 -0.006 0.000 2.160 148 E HA -0.246 4.103 4.350 -0.001 0.000 0.195 148 E C 2.519 179.117 176.600 -0.004 0.000 0.991 148 E CA 1.474 57.876 56.400 0.003 0.000 0.810 148 E CB -0.783 28.915 29.700 -0.004 0.000 0.742 148 E HN 0.885 nan 8.360 nan 0.000 0.466 149 K N 0.422 120.813 120.400 -0.015 0.000 2.147 149 K HA 0.040 4.359 4.320 -0.001 0.000 0.205 149 K C 1.907 178.504 176.600 -0.004 0.000 1.049 149 K CA 1.699 57.978 56.287 -0.013 0.000 0.936 149 K CB -0.521 31.967 32.500 -0.021 0.000 0.722 149 K HN 0.194 nan 8.250 nan 0.000 0.446 150 M N -0.337 119.264 119.600 0.002 0.000 2.563 150 M HA 0.177 4.657 4.480 -0.001 0.000 0.231 150 M C 1.223 177.531 176.300 0.012 0.000 1.136 150 M CA 0.777 56.082 55.300 0.009 0.000 1.026 150 M CB -0.283 32.328 32.600 0.018 0.000 1.597 150 M HN 0.610 nan 8.290 nan 0.000 0.495 151 G N 1.457 110.264 108.800 0.011 0.000 2.198 151 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.257 151 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.257 151 G C 0.107 175.018 174.900 0.018 0.000 1.042 151 G CA 0.336 45.443 45.100 0.012 0.000 0.791 151 G HN 0.722 nan 8.290 nan 0.000 0.502 152 A N -1.478 121.360 122.820 0.029 0.000 2.389 152 A HA 0.971 5.290 4.320 -0.001 0.000 0.293 152 A C -0.105 177.510 177.584 0.051 0.000 1.186 152 A CA -0.233 51.828 52.037 0.039 0.000 0.828 152 A CB 1.905 20.940 19.000 0.057 0.000 1.369 152 A HN 1.236 nan 8.150 nan 0.000 0.446 153 V N 0.087 120.034 119.914 0.054 0.000 2.581 153 V HA 0.567 4.686 4.120 -0.001 0.000 0.303 153 V C -0.856 175.305 176.094 0.112 0.000 1.041 153 V CA -0.292 62.049 62.300 0.069 0.000 0.907 153 V CB 1.281 33.122 31.823 0.030 0.000 0.994 153 V HN 0.751 nan 8.190 nan 0.000 0.442 154 F N 4.812 124.746 119.950 -0.026 0.000 2.508 154 F HA 0.827 5.354 4.527 -0.000 0.000 0.325 154 F C -0.424 175.358 175.800 -0.031 0.000 1.090 154 F CA -0.741 57.232 58.000 -0.045 0.000 0.945 154 F CB 1.844 40.786 39.000 -0.097 0.000 1.156 154 F HN 0.364 nan 8.300 nan 0.000 0.463 155 M N 5.896 125.070 119.600 -0.710 0.000 2.238 155 M HA 0.194 4.673 4.480 -0.001 0.000 0.278 155 M C -1.667 174.273 176.300 -0.599 0.000 1.040 155 M CA -0.914 54.148 55.300 -0.398 0.000 0.969 155 M CB 2.010 34.501 32.600 -0.183 0.000 1.694 155 M HN 0.574 nan 8.290 nan 0.000 0.472 156 D N 2.490 122.744 120.400 -0.244 0.000 2.390 156 D HA 0.367 5.007 4.640 -0.001 0.000 0.249 156 D C -0.292 175.969 176.300 -0.065 0.000 1.144 156 D CA -0.318 53.612 54.000 -0.115 0.000 0.880 156 D CB 1.479 42.323 40.800 0.074 0.000 1.182 156 D HN 0.664 nan 8.370 nan 0.000 0.451 157 A N 3.443 126.242 122.820 -0.035 0.000 3.365 157 A HA 0.353 4.672 4.320 -0.001 0.000 0.258 157 A C -2.615 175.078 177.584 0.183 0.000 0.964 157 A CA -1.041 51.041 52.037 0.075 0.000 0.988 157 A CB 0.539 19.542 19.000 0.004 0.000 1.193 157 A HN 0.464 nan 8.150 nan 0.000 0.508 158 P HA 0.329 nan 4.420 nan 0.000 0.271 158 P C 0.076 177.376 177.300 0.000 0.000 1.233 158 P CA 0.228 63.355 63.100 0.045 0.000 0.789 158 P CB 1.309 33.006 31.700 -0.005 0.000 0.951 159 V N -2.451 117.392 119.914 -0.118 0.000 2.735 159 V HA 0.668 4.788 4.120 -0.001 0.000 0.310 159 V C -0.334 175.585 176.094 -0.292 0.000 1.061 159 V CA -0.718 61.404 62.300 -0.297 0.000 0.913 159 V CB 1.763 33.316 31.823 -0.449 0.000 1.005 159 V HN 0.476 nan 8.190 nan 0.000 0.428 160 S N 2.054 117.565 115.700 -0.315 0.000 2.549 160 S HA 0.939 5.409 4.470 -0.001 0.000 0.297 160 S C 0.144 174.565 174.600 -0.299 0.000 1.115 160 S CA 0.471 58.478 58.200 -0.320 0.000 1.059 160 S CB 1.076 64.106 63.200 -0.284 0.000 1.046 160 S HN 2.505 nan 8.310 nan 0.000 0.506 161 G N 1.321 109.938 108.800 -0.305 0.000 2.697 161 G HA2 0.251 4.210 3.960 -0.001 0.000 0.686 161 G HA3 0.251 4.210 3.960 -0.001 0.000 0.686 161 G C -0.111 174.680 174.900 -0.181 0.000 1.179 161 G CA -0.490 44.493 45.100 -0.196 0.000 0.765 161 G HN 1.019 nan 8.290 nan 0.000 0.649 162 G N -1.225 107.531 108.800 -0.073 0.000 2.782 162 G HA2 0.689 4.648 3.960 -0.001 0.000 0.201 162 G HA3 0.689 4.648 3.960 -0.001 0.000 0.201 162 G C 1.464 176.386 174.900 0.036 0.000 1.374 162 G CA 0.652 45.742 45.100 -0.016 0.000 1.039 162 G HN 1.521 nan 8.290 nan 0.000 0.576 163 V N 1.070 121.038 119.914 0.090 0.000 2.392 163 V HA -0.084 4.035 4.120 -0.001 0.000 0.249 163 V C 3.029 179.167 176.094 0.074 0.000 1.059 163 V CA 2.334 64.685 62.300 0.084 0.000 1.051 163 V CB -1.280 30.605 31.823 0.102 0.000 0.658 163 V HN 0.751 nan 8.190 nan 0.000 0.455 164 G N -0.070 108.783 108.800 0.087 0.000 2.433 164 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.216 164 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.216 164 G C 1.785 176.722 174.900 0.061 0.000 1.186 164 G CA 1.054 46.201 45.100 0.078 0.000 0.779 164 G HN 0.619 nan 8.290 nan 0.000 0.543 165 A N 1.184 124.036 122.820 0.052 0.000 1.940 165 A HA 0.204 4.523 4.320 -0.001 0.000 0.219 165 A C 2.819 180.416 177.584 0.021 0.000 1.176 165 A CA 2.339 54.393 52.037 0.028 0.000 0.631 165 A CB -0.831 18.166 19.000 -0.005 0.000 0.814 165 A HN 0.872 nan 8.150 nan 0.000 0.446 166 A N -0.439 122.393 122.820 0.019 0.000 1.892 166 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 166 A C 2.492 180.113 177.584 0.063 0.000 1.188 166 A CA 3.248 55.307 52.037 0.037 0.000 0.631 166 A CB -1.030 17.996 19.000 0.043 0.000 0.822 166 A HN 0.770 nan 8.150 nan 0.000 0.447 167 R N -0.004 120.531 120.500 0.059 0.000 2.062 167 R HA -0.090 4.249 4.340 -0.001 0.000 0.231 167 R C 2.642 178.979 176.300 0.063 0.000 1.136 167 R CA 2.404 58.539 56.100 0.059 0.000 0.948 167 R CB -1.938 28.391 30.300 0.049 0.000 0.845 167 R HN 1.090 nan 8.270 nan 0.000 0.430 168 S N -1.576 114.160 115.700 0.058 0.000 2.399 168 S HA 0.219 4.688 4.470 -0.001 0.000 0.231 168 S C 1.855 176.503 174.600 0.079 0.000 1.022 168 S CA 1.373 59.609 58.200 0.060 0.000 0.983 168 S CB -0.271 62.961 63.200 0.054 0.000 0.803 168 S HN 1.978 nan 8.310 nan 0.000 0.480 169 G N 1.338 110.189 108.800 0.085 0.000 2.140 169 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.211 169 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.211 169 G C 0.149 175.102 174.900 0.088 0.000 1.013 169 G CA 0.116 45.283 45.100 0.111 0.000 0.705 169 G HN 0.556 nan 8.290 nan 0.000 0.508 170 N N 0.043 118.774 118.700 0.051 0.000 2.279 170 N HA 0.197 4.937 4.740 -0.001 0.000 0.226 170 N C 0.841 176.341 175.510 -0.017 0.000 1.126 170 N CA -0.194 52.876 53.050 0.033 0.000 0.846 170 N CB 0.570 39.080 38.487 0.039 0.000 1.050 170 N HN 0.431 nan 8.380 nan 0.000 0.502 171 L N 1.043 122.224 121.223 -0.070 0.000 2.483 171 L HA 0.065 4.404 4.340 -0.001 0.000 0.275 171 L C 0.773 177.503 176.870 -0.233 0.000 1.220 171 L CA 0.482 55.192 54.840 -0.217 0.000 0.833 171 L CB 0.311 42.122 42.059 -0.413 0.000 1.102 171 L HN -0.077 nan 8.230 nan 0.000 0.490 172 T N 2.377 116.773 114.554 -0.263 0.000 2.767 172 T HA 0.454 4.803 4.350 -0.001 0.000 0.288 172 T C -0.504 174.032 174.700 -0.273 0.000 0.963 172 T CA -0.170 61.828 62.100 -0.170 0.000 1.019 172 T CB 0.244 69.046 68.868 -0.110 0.000 0.923 172 T HN 0.113 nan 8.240 nan 0.000 0.468 173 F N 2.842 122.791 119.950 -0.003 0.000 2.420 173 F HA 0.514 5.041 4.527 -0.001 0.000 0.342 173 F C 0.503 176.310 175.800 0.011 0.000 1.113 173 F CA -0.995 57.006 58.000 0.000 0.000 1.059 173 F CB 1.318 40.328 39.000 0.017 0.000 1.128 173 F HN 0.250 nan 8.300 nan 0.000 0.475 174 M N 4.592 124.292 119.600 0.167 0.000 2.066 174 M HA 0.451 4.931 4.480 -0.001 0.000 0.340 174 M C -1.258 175.091 176.300 0.080 0.000 1.053 174 M CA -0.580 54.765 55.300 0.075 0.000 0.983 174 M CB 1.487 34.081 32.600 -0.009 0.000 1.520 174 M HN 0.185 nan 8.290 nan 0.000 0.428 175 V N 2.496 122.458 119.914 0.080 0.000 2.417 175 V HA 0.861 4.980 4.120 -0.001 0.000 0.291 175 V C 0.287 176.367 176.094 -0.023 0.000 1.024 175 V CA -0.638 61.724 62.300 0.103 0.000 0.861 175 V CB 1.743 33.751 31.823 0.308 0.000 0.985 175 V HN 0.962 nan 8.190 nan 0.000 0.436 176 G N 1.858 110.646 108.800 -0.019 0.000 2.524 176 G HA2 0.869 4.828 3.960 -0.001 0.000 0.310 176 G HA3 0.869 4.828 3.960 -0.001 0.000 0.310 176 G C -0.282 174.657 174.900 0.066 0.000 1.279 176 G CA -0.173 44.880 45.100 -0.078 0.000 0.974 176 G HN 1.336 nan 8.290 nan 0.000 0.484 177 G N -1.356 107.519 108.800 0.126 0.000 2.362 177 G HA2 0.376 4.335 3.960 -0.001 0.000 0.288 177 G HA3 0.376 4.335 3.960 -0.001 0.000 0.288 177 G C -1.079 173.966 174.900 0.241 0.000 1.305 177 G CA -0.342 44.863 45.100 0.175 0.000 0.910 177 G HN 1.197 nan 8.290 nan 0.000 0.518 178 V N 1.333 121.340 119.914 0.155 0.000 2.493 178 V HA 0.138 4.257 4.120 -0.001 0.000 0.292 178 V C 1.867 178.006 176.094 0.075 0.000 1.016 178 V CA 1.485 63.851 62.300 0.111 0.000 1.097 178 V CB 1.133 32.993 31.823 0.062 0.000 0.947 178 V HN 0.943 nan 8.190 nan 0.000 0.479 179 E N 3.177 123.374 120.200 -0.004 0.000 2.160 179 E HA -0.240 4.109 4.350 -0.001 0.000 0.195 179 E C 1.233 177.733 176.600 -0.167 0.000 0.991 179 E CA 1.828 58.043 56.400 -0.308 0.000 0.810 179 E CB 0.143 29.594 29.700 -0.415 0.000 0.742 179 E HN 0.897 nan 8.360 nan 0.000 0.466 180 D N 0.715 121.074 120.400 -0.069 0.000 2.158 180 D HA -0.180 4.459 4.640 -0.001 0.000 0.197 180 D C 1.530 177.819 176.300 -0.017 0.000 0.995 180 D CA 1.186 55.163 54.000 -0.038 0.000 0.846 180 D CB -0.093 40.694 40.800 -0.022 0.000 0.941 180 D HN 0.243 nan 8.370 nan 0.000 0.456 181 E N -0.473 119.728 120.200 0.001 0.000 2.427 181 E HA -0.077 4.272 4.350 -0.001 0.000 0.196 181 E C 1.620 178.230 176.600 0.016 0.000 1.028 181 E CA -0.057 56.344 56.400 0.003 0.000 0.864 181 E CB -0.239 29.470 29.700 0.014 0.000 0.813 181 E HN 0.373 nan 8.360 nan 0.000 0.514 182 F N 2.134 122.012 119.950 -0.120 0.000 2.171 182 F HA -0.166 4.361 4.527 -0.000 0.000 0.300 182 F C 2.142 177.883 175.800 -0.098 0.000 1.090 182 F CA 1.168 59.100 58.000 -0.113 0.000 1.293 182 F CB -0.262 38.604 39.000 -0.222 0.000 1.013 182 F HN 0.003 nan 8.300 nan 0.000 0.486 183 A N 0.899 123.609 122.820 -0.184 0.000 1.859 183 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 183 A C 2.523 179.947 177.584 -0.267 0.000 1.198 183 A CA 2.547 54.436 52.037 -0.246 0.000 0.629 183 A CB -1.740 17.198 19.000 -0.103 0.000 0.830 183 A HN 0.552 nan 8.150 nan 0.000 0.446 184 A N -0.397 122.316 122.820 -0.178 0.000 1.892 184 A HA 0.050 4.370 4.320 -0.001 0.000 0.218 184 A C 2.541 179.997 177.584 -0.213 0.000 1.188 184 A CA 2.724 54.666 52.037 -0.159 0.000 0.631 184 A CB -1.170 17.763 19.000 -0.112 0.000 0.822 184 A HN 1.272 nan 8.150 nan 0.000 0.447 185 A N -1.371 121.301 122.820 -0.247 0.000 1.969 185 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 185 A C 2.155 179.521 177.584 -0.365 0.000 1.169 185 A CA 1.703 53.574 52.037 -0.277 0.000 0.635 185 A CB -0.508 18.366 19.000 -0.210 0.000 0.810 185 A HN 0.671 nan 8.150 nan 0.000 0.445 186 Q N -0.948 118.551 119.800 -0.502 0.000 2.084 186 Q HA -0.197 4.142 4.340 -0.001 0.000 0.202 186 Q C 2.272 178.099 176.000 -0.289 0.000 0.978 186 Q CA 2.083 57.597 55.803 -0.481 0.000 0.844 186 Q CB -0.303 28.023 28.738 -0.686 0.000 0.898 186 Q HN 0.773 nan 8.270 nan 0.000 0.426 187 E N 0.893 120.949 120.200 -0.240 0.000 2.097 187 E HA -0.213 4.137 4.350 -0.001 0.000 0.196 187 E C 1.643 178.165 176.600 -0.129 0.000 1.000 187 E CA 1.450 57.763 56.400 -0.146 0.000 0.804 187 E CB -0.822 28.815 29.700 -0.105 0.000 0.740 187 E HN 0.478 nan 8.360 nan 0.000 0.454 188 L N -0.748 120.362 121.223 -0.188 0.000 2.102 188 L HA 0.063 4.403 4.340 -0.001 0.000 0.202 188 L C 2.799 179.539 176.870 -0.217 0.000 1.076 188 L CA 0.881 55.598 54.840 -0.205 0.000 0.761 188 L CB -0.110 41.785 42.059 -0.274 0.000 0.921 188 L HN 0.351 nan 8.230 nan 0.000 0.444 189 L N -0.649 120.376 121.223 -0.331 0.000 2.201 189 L HA -0.091 4.248 4.340 -0.001 0.000 0.212 189 L C 2.496 179.245 176.870 -0.202 0.000 1.105 189 L CA 0.957 55.495 54.840 -0.503 0.000 0.775 189 L CB -1.014 40.494 42.059 -0.918 0.000 0.913 189 L HN 0.329 nan 8.230 nan 0.000 0.440 190 G N -0.804 107.913 108.800 -0.137 0.000 2.470 190 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.220 190 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.220 190 G C 1.516 176.368 174.900 -0.080 0.000 1.121 190 G CA 0.766 45.834 45.100 -0.053 0.000 0.766 190 G HN 0.420 nan 8.290 nan 0.000 0.553 191 C N 0.144 119.354 119.300 -0.150 0.000 2.435 191 C HA 0.162 4.621 4.460 -0.001 0.000 0.279 191 C C 2.774 177.808 174.990 0.072 0.000 1.321 191 C CA 0.764 59.614 59.018 -0.280 0.000 1.752 191 C CB -0.600 27.060 27.740 -0.135 0.000 1.959 191 C HN 0.474 nan 8.230 nan 0.000 0.500 192 M N -0.231 119.475 119.600 0.176 0.000 2.492 192 M HA 0.215 4.694 4.480 -0.001 0.000 0.255 192 M C 0.915 177.405 176.300 0.318 0.000 1.139 192 M CA 0.488 55.966 55.300 0.297 0.000 1.096 192 M CB 0.174 33.020 32.600 0.411 0.000 1.360 192 M HN 0.442 nan 8.290 nan 0.000 0.480 193 G N -0.569 108.444 108.800 0.354 0.000 2.660 193 G HA2 0.400 4.359 3.960 -0.001 0.000 0.294 193 G HA3 0.400 4.359 3.960 -0.001 0.000 0.294 193 G C 0.121 175.128 174.900 0.178 0.000 1.369 193 G CA -0.396 44.864 45.100 0.267 0.000 0.912 193 G HN 0.128 nan 8.290 nan 0.000 0.479 194 S N -0.395 115.372 115.700 0.112 0.000 2.492 194 S HA 0.188 4.657 4.470 -0.001 0.000 0.218 194 S C 0.477 175.130 174.600 0.089 0.000 1.016 194 S CA 0.043 58.295 58.200 0.087 0.000 0.916 194 S CB 0.116 63.354 63.200 0.063 0.000 0.791 194 S HN 0.344 nan 8.310 nan 0.000 0.513 195 N N 1.026 119.788 118.700 0.102 0.000 2.399 195 N HA 0.524 5.263 4.740 -0.001 0.000 0.284 195 N C -1.931 173.689 175.510 0.184 0.000 1.025 195 N CA -0.302 52.814 53.050 0.110 0.000 0.885 195 N CB 2.269 40.795 38.487 0.064 0.000 1.339 195 N HN 0.047 nan 8.380 nan 0.000 0.487 196 V N 2.530 122.566 119.914 0.204 0.000 2.409 196 V HA 0.403 4.523 4.120 -0.001 0.000 0.290 196 V C -0.293 176.012 176.094 0.352 0.000 1.017 196 V CA -0.727 61.742 62.300 0.281 0.000 0.841 196 V CB 1.744 33.674 31.823 0.178 0.000 1.003 196 V HN 0.305 nan 8.190 nan 0.000 0.426 197 V N 4.743 124.827 119.914 0.284 0.000 2.459 197 V HA 0.399 4.518 4.120 -0.001 0.000 0.295 197 V C -0.645 175.493 176.094 0.073 0.000 1.029 197 V CA -0.984 61.416 62.300 0.168 0.000 0.874 197 V CB 1.748 33.611 31.823 0.067 0.000 0.985 197 V HN 0.741 nan 8.190 nan 0.000 0.438 198 Y N 3.153 123.234 120.300 -0.365 0.000 2.359 198 Y HA 0.240 4.790 4.550 -0.001 0.000 0.334 198 Y C 0.955 176.701 175.900 -0.257 0.000 1.058 198 Y CA -0.376 57.394 58.100 -0.550 0.000 1.244 198 Y CB 1.093 38.932 38.460 -1.035 0.000 1.187 198 Y HN 0.745 nan 8.280 nan 0.000 0.510 199 C N 3.872 122.745 119.300 -0.712 0.000 2.865 199 C HA 0.627 5.086 4.460 -0.001 0.000 0.280 199 C C 1.105 175.713 174.990 -0.636 0.000 1.255 199 C CA 0.599 59.310 59.018 -0.511 0.000 1.705 199 C CB -1.003 26.561 27.740 -0.294 0.000 2.080 199 C HN 1.219 nan 8.230 nan 0.000 0.591 200 G N 0.341 108.418 108.800 -1.205 0.000 2.265 200 G HA2 0.378 4.337 3.960 -0.001 0.000 0.246 200 G HA3 0.378 4.337 3.960 -0.001 0.000 0.246 200 G C -0.443 174.200 174.900 -0.428 0.000 1.299 200 G CA -0.159 44.531 45.100 -0.683 0.000 1.117 200 G HN 0.647 nan 8.290 nan 0.000 0.485 201 A N -0.724 122.010 122.820 -0.144 0.000 2.346 201 A HA 0.619 4.938 4.320 -0.001 0.000 0.255 201 A C 1.101 178.663 177.584 -0.037 0.000 1.113 201 A CA 0.556 52.575 52.037 -0.030 0.000 0.798 201 A CB -0.046 18.949 19.000 -0.008 0.000 1.073 201 A HN 1.946 nan 8.150 nan 0.000 0.502 202 V N 0.690 120.618 119.914 0.025 0.000 2.557 202 V HA 0.388 4.508 4.120 -0.001 0.000 0.301 202 V C 1.583 177.689 176.094 0.020 0.000 1.026 202 V CA 1.458 63.792 62.300 0.058 0.000 1.137 202 V CB -0.493 31.394 31.823 0.107 0.000 0.917 202 V HN 1.973 nan 8.190 nan 0.000 0.484 203 G N 3.805 112.618 108.800 0.021 0.000 2.278 203 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.210 203 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.210 203 G C 0.937 175.814 174.900 -0.038 0.000 1.000 203 G CA 0.669 45.766 45.100 -0.004 0.000 0.635 203 G HN 1.062 nan 8.290 nan 0.000 0.495 204 T N -0.572 113.938 114.554 -0.072 0.000 2.915 204 T HA 0.244 4.594 4.350 -0.001 0.000 0.269 204 T C 2.437 177.073 174.700 -0.105 0.000 1.071 204 T CA 1.838 63.873 62.100 -0.108 0.000 1.132 204 T CB -0.487 68.276 68.868 -0.175 0.000 0.878 204 T HN 1.229 nan 8.240 nan 0.000 0.479 205 G N 1.276 110.025 108.800 -0.086 0.000 2.433 205 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.216 205 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.216 205 G C 1.736 176.608 174.900 -0.046 0.000 1.186 205 G CA 0.560 45.625 45.100 -0.059 0.000 0.779 205 G HN 0.394 nan 8.290 nan 0.000 0.543 206 Q N 0.700 120.483 119.800 -0.029 0.000 2.050 206 Q HA -0.073 4.266 4.340 -0.001 0.000 0.202 206 Q C 3.043 179.014 176.000 -0.048 0.000 0.980 206 Q CA 1.481 57.267 55.803 -0.029 0.000 0.840 206 Q CB -1.120 27.612 28.738 -0.010 0.000 0.898 206 Q HN 0.406 nan 8.270 nan 0.000 0.424 207 A N 1.488 124.277 122.820 -0.052 0.000 1.896 207 A HA -0.278 4.041 4.320 -0.001 0.000 0.220 207 A C 2.368 179.910 177.584 -0.070 0.000 1.206 207 A CA 2.930 54.931 52.037 -0.060 0.000 0.647 207 A CB -1.028 17.934 19.000 -0.063 0.000 0.828 207 A HN 0.429 nan 8.150 nan 0.000 0.455 208 A N -0.664 122.110 122.820 -0.078 0.000 1.873 208 A HA -0.128 4.191 4.320 -0.001 0.000 0.215 208 A C 2.074 179.600 177.584 -0.096 0.000 1.186 208 A CA 2.458 54.444 52.037 -0.086 0.000 0.616 208 A CB -0.461 18.485 19.000 -0.089 0.000 0.823 208 A HN 0.521 nan 8.150 nan 0.000 0.442 209 K N 0.271 120.614 120.400 -0.095 0.000 2.063 209 K HA -0.076 4.244 4.320 -0.001 0.000 0.208 209 K C 1.556 178.083 176.600 -0.121 0.000 1.048 209 K CA 1.890 58.106 56.287 -0.117 0.000 0.928 209 K CB -0.594 31.845 32.500 -0.101 0.000 0.713 209 K HN 0.486 nan 8.250 nan 0.000 0.442 210 I N -0.019 120.494 120.570 -0.095 0.000 2.315 210 I HA -0.304 3.865 4.170 -0.001 0.000 0.248 210 I C 2.046 178.107 176.117 -0.094 0.000 1.117 210 I CA 0.922 62.166 61.300 -0.092 0.000 1.404 210 I CB -0.121 37.835 38.000 -0.075 0.000 1.071 210 I HN 0.251 nan 8.210 nan 0.000 0.419 211 C N -0.022 119.227 119.300 -0.086 0.000 2.475 211 C HA -0.074 4.385 4.460 -0.001 0.000 0.279 211 C C 2.576 177.512 174.990 -0.091 0.000 1.322 211 C CA 0.807 59.779 59.018 -0.077 0.000 1.734 211 C CB -1.495 26.206 27.740 -0.065 0.000 2.005 211 C HN 0.565 nan 8.230 nan 0.000 0.495 212 N N 1.858 120.489 118.700 -0.116 0.000 2.036 212 N HA -0.161 4.578 4.740 -0.001 0.000 0.195 212 N C 1.362 176.771 175.510 -0.169 0.000 1.037 212 N CA 1.936 54.897 53.050 -0.148 0.000 0.855 212 N CB -0.303 38.069 38.487 -0.191 0.000 1.033 212 N HN 0.361 nan 8.380 nan 0.000 0.423 213 N N -0.117 118.471 118.700 -0.187 0.000 2.205 213 N HA -0.141 4.599 4.740 -0.001 0.000 0.186 213 N C 1.593 177.018 175.510 -0.141 0.000 1.015 213 N CA 0.824 53.753 53.050 -0.203 0.000 0.862 213 N CB -0.264 38.107 38.487 -0.193 0.000 0.986 213 N HN 0.424 nan 8.380 nan 0.000 0.429 214 M N -0.387 119.153 119.600 -0.100 0.000 2.132 214 M HA -0.112 4.368 4.480 -0.001 0.000 0.263 214 M C 1.743 178.029 176.300 -0.023 0.000 1.065 214 M CA 1.219 56.486 55.300 -0.055 0.000 1.122 214 M CB -0.026 32.547 32.600 -0.045 0.000 1.365 214 M HN 0.162 nan 8.290 nan 0.000 0.411 215 L N 0.796 121.997 121.223 -0.037 0.000 2.046 215 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 215 L C 2.105 178.986 176.870 0.019 0.000 1.077 215 L CA 1.546 56.382 54.840 -0.007 0.000 0.747 215 L CB -1.073 40.973 42.059 -0.023 0.000 0.896 215 L HN 0.398 nan 8.230 nan 0.000 0.432 216 L N 0.194 121.399 121.223 -0.031 0.000 1.989 216 L HA -0.161 4.178 4.340 -0.001 0.000 0.211 216 L C 2.543 179.497 176.870 0.140 0.000 1.071 216 L CA 2.343 57.193 54.840 0.017 0.000 0.749 216 L CB -1.351 40.612 42.059 -0.160 0.000 0.890 216 L HN 0.286 nan 8.230 nan 0.000 0.431 217 A N -0.196 122.665 122.820 0.068 0.000 1.892 217 A HA -0.245 4.075 4.320 -0.001 0.000 0.218 217 A C 2.288 180.035 177.584 0.272 0.000 1.188 217 A CA 2.460 54.609 52.037 0.186 0.000 0.631 217 A CB -1.069 17.979 19.000 0.079 0.000 0.822 217 A HN 0.570 nan 8.150 nan 0.000 0.447 218 I N -0.294 120.380 120.570 0.174 0.000 2.226 218 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 218 I C 2.660 178.877 176.117 0.167 0.000 1.100 218 I CA 1.550 62.944 61.300 0.157 0.000 1.374 218 I CB -0.270 37.792 38.000 0.103 0.000 1.057 218 I HN 0.227 nan 8.210 nan 0.000 0.413 219 S N 0.345 116.147 115.700 0.170 0.000 2.383 219 S HA -0.180 4.290 4.470 -0.001 0.000 0.227 219 S C 1.905 176.638 174.600 0.222 0.000 1.026 219 S CA 1.432 59.739 58.200 0.178 0.000 0.981 219 S CB -0.257 63.051 63.200 0.179 0.000 0.818 219 S HN 0.357 nan 8.310 nan 0.000 0.472 220 M N 1.824 121.607 119.600 0.304 0.000 2.132 220 M HA 0.094 4.573 4.480 -0.001 0.000 0.263 220 M C 1.652 178.119 176.300 0.278 0.000 1.065 220 M CA 1.524 57.030 55.300 0.344 0.000 1.122 220 M CB -0.559 32.367 32.600 0.543 0.000 1.365 220 M HN 0.233 nan 8.290 nan 0.000 0.411 221 I N -0.269 120.470 120.570 0.282 0.000 2.252 221 I HA -0.158 4.011 4.170 -0.001 0.000 0.245 221 I C 2.423 178.629 176.117 0.149 0.000 1.102 221 I CA 1.194 62.608 61.300 0.191 0.000 1.385 221 I CB -1.317 36.780 38.000 0.161 0.000 1.064 221 I HN 0.502 nan 8.210 nan 0.000 0.414 222 G N 0.659 109.547 108.800 0.146 0.000 2.491 222 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.218 222 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.218 222 G C 1.649 176.616 174.900 0.112 0.000 1.180 222 G CA 1.694 46.864 45.100 0.116 0.000 0.774 222 G HN 0.299 nan 8.290 nan 0.000 0.562 223 T N 1.699 116.329 114.554 0.126 0.000 2.708 223 T HA -0.012 4.337 4.350 -0.001 0.000 0.266 223 T C 2.826 177.590 174.700 0.106 0.000 1.037 223 T CA 1.757 63.916 62.100 0.098 0.000 1.146 223 T CB -0.506 68.418 68.868 0.092 0.000 0.865 223 T HN 0.411 nan 8.240 nan 0.000 0.435 224 A N 1.606 124.521 122.820 0.159 0.000 1.883 224 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 224 A C 2.231 179.973 177.584 0.264 0.000 1.186 224 A CA 1.841 54.047 52.037 0.281 0.000 0.624 224 A CB -0.606 18.572 19.000 0.296 0.000 0.822 224 A HN 0.595 nan 8.150 nan 0.000 0.444 225 E N -0.390 119.902 120.200 0.153 0.000 2.031 225 E HA -0.105 4.245 4.350 -0.001 0.000 0.193 225 E C 2.425 179.084 176.600 0.099 0.000 0.994 225 E CA 0.907 57.368 56.400 0.102 0.000 0.800 225 E CB -0.346 29.395 29.700 0.068 0.000 0.752 225 E HN 0.602 nan 8.360 nan 0.000 0.447 226 A N 1.537 124.410 122.820 0.088 0.000 1.873 226 A HA -0.245 4.075 4.320 -0.001 0.000 0.218 226 A C 2.198 179.828 177.584 0.076 0.000 1.193 226 A CA 1.783 53.861 52.037 0.069 0.000 0.629 226 A CB -0.433 18.601 19.000 0.057 0.000 0.826 226 A HN 0.142 nan 8.150 nan 0.000 0.447 227 M N -0.778 118.877 119.600 0.091 0.000 2.132 227 M HA -0.103 4.376 4.480 -0.001 0.000 0.263 227 M C 1.980 178.398 176.300 0.197 0.000 1.065 227 M CA 1.773 57.121 55.300 0.081 0.000 1.122 227 M CB -1.723 30.848 32.600 -0.049 0.000 1.365 227 M HN 0.605 nan 8.290 nan 0.000 0.411 228 N N 1.058 119.949 118.700 0.319 0.000 2.166 228 N HA -0.160 4.580 4.740 -0.001 0.000 0.186 228 N C 1.543 177.127 175.510 0.123 0.000 1.019 228 N CA 1.045 54.261 53.050 0.276 0.000 0.856 228 N CB -0.146 38.422 38.487 0.136 0.000 0.993 228 N HN 0.198 nan 8.380 nan 0.000 0.426 229 L N -0.011 121.266 121.223 0.089 0.000 2.072 229 L HA 0.206 4.545 4.340 -0.001 0.000 0.205 229 L C 2.069 178.967 176.870 0.047 0.000 1.079 229 L CA 1.999 56.869 54.840 0.051 0.000 0.752 229 L CB -1.233 40.850 42.059 0.040 0.000 0.906 229 L HN 0.204 nan 8.230 nan 0.000 0.436 230 G N -0.001 108.832 108.800 0.054 0.000 2.459 230 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.217 230 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.217 230 G C 1.644 176.571 174.900 0.044 0.000 1.183 230 G CA 1.289 46.414 45.100 0.041 0.000 0.776 230 G HN 0.454 nan 8.290 nan 0.000 0.552 231 I N 0.421 121.032 120.570 0.067 0.000 2.118 231 I HA -0.210 3.960 4.170 -0.001 0.000 0.241 231 I C 2.995 179.141 176.117 0.049 0.000 1.070 231 I CA 1.370 62.711 61.300 0.069 0.000 1.327 231 I CB -0.120 37.952 38.000 0.119 0.000 1.034 231 I HN 0.069 nan 8.210 nan 0.000 0.405 232 R N 0.074 120.601 120.500 0.046 0.000 2.189 232 R HA -0.036 4.303 4.340 -0.001 0.000 0.223 232 R C 1.880 178.191 176.300 0.018 0.000 1.092 232 R CA 0.848 56.963 56.100 0.025 0.000 0.989 232 R CB -0.214 30.095 30.300 0.015 0.000 0.876 232 R HN 0.366 nan 8.270 nan 0.000 0.457 233 L N -0.506 120.730 121.223 0.021 0.000 2.591 233 L HA 0.166 4.505 4.340 -0.001 0.000 0.228 233 L C 1.032 177.911 176.870 0.015 0.000 1.133 233 L CA 0.392 55.241 54.840 0.016 0.000 0.880 233 L CB 0.401 42.470 42.059 0.016 0.000 1.033 233 L HN 0.455 nan 8.230 nan 0.000 0.450 234 G N -0.305 108.506 108.800 0.019 0.000 2.159 234 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.227 234 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.227 234 G C 0.222 175.131 174.900 0.016 0.000 0.986 234 G CA -0.475 44.635 45.100 0.016 0.000 0.651 234 G HN 0.151 nan 8.290 nan 0.000 0.523 235 L N 1.014 122.248 121.223 0.018 0.000 2.452 235 L HA 0.351 4.690 4.340 -0.001 0.000 0.267 235 L C 0.709 177.587 176.870 0.013 0.000 1.188 235 L CA -0.481 54.367 54.840 0.014 0.000 0.821 235 L CB 0.459 42.526 42.059 0.014 0.000 1.102 235 L HN 0.199 nan 8.230 nan 0.000 0.470 236 D N 3.417 123.821 120.400 0.006 0.000 2.343 236 D HA 0.077 4.717 4.640 -0.001 0.000 0.255 236 D C -1.565 174.732 176.300 -0.005 0.000 1.187 236 D CA -1.957 52.045 54.000 0.002 0.000 0.875 236 D CB 1.421 42.219 40.800 -0.002 0.000 1.136 236 D HN 0.169 nan 8.370 nan 0.000 0.469 237 P HA -0.216 nan 4.420 nan 0.000 0.215 237 P C 1.119 178.394 177.300 -0.041 0.000 1.163 237 P CA 1.446 64.529 63.100 -0.029 0.000 0.894 237 P CB 0.308 31.984 31.700 -0.041 0.000 0.791 238 K N -0.782 119.594 120.400 -0.039 0.000 2.074 238 K HA -0.174 4.146 4.320 -0.001 0.000 0.209 238 K C 2.284 178.864 176.600 -0.032 0.000 1.048 238 K CA 1.189 57.451 56.287 -0.042 0.000 0.926 238 K CB -0.766 31.713 32.500 -0.036 0.000 0.713 238 K HN 0.075 nan 8.250 nan 0.000 0.444 239 L N 0.865 122.074 121.223 -0.023 0.000 2.005 239 L HA -0.161 4.179 4.340 -0.001 0.000 0.207 239 L C 2.178 179.038 176.870 -0.016 0.000 1.072 239 L CA 1.148 55.978 54.840 -0.016 0.000 0.744 239 L CB -0.424 41.630 42.059 -0.010 0.000 0.895 239 L HN 0.081 nan 8.230 nan 0.000 0.433 240 L N 0.301 121.515 121.223 -0.015 0.000 2.013 240 L HA -0.208 4.131 4.340 -0.001 0.000 0.212 240 L C 2.563 179.421 176.870 -0.019 0.000 1.073 240 L CA 2.236 57.068 54.840 -0.012 0.000 0.753 240 L CB -1.123 40.931 42.059 -0.008 0.000 0.890 240 L HN 0.352 nan 8.230 nan 0.000 0.432 241 A N -0.496 122.303 122.820 -0.035 0.000 1.908 241 A HA -0.310 4.009 4.320 -0.001 0.000 0.218 241 A C 2.450 180.016 177.584 -0.030 0.000 1.181 241 A CA 2.155 54.167 52.037 -0.042 0.000 0.627 241 A CB -0.744 18.217 19.000 -0.065 0.000 0.818 241 A HN 0.578 nan 8.150 nan 0.000 0.445 242 K N -0.377 120.007 120.400 -0.027 0.000 2.074 242 K HA -0.170 4.150 4.320 -0.001 0.000 0.209 242 K C 1.797 178.390 176.600 -0.012 0.000 1.048 242 K CA 1.938 58.213 56.287 -0.020 0.000 0.926 242 K CB -0.353 32.136 32.500 -0.018 0.000 0.713 242 K HN 0.465 nan 8.250 nan 0.000 0.444 243 I N 1.188 121.753 120.570 -0.009 0.000 2.163 243 I HA -0.274 3.895 4.170 -0.001 0.000 0.240 243 I C 2.284 178.402 176.117 0.001 0.000 1.081 243 I CA 0.941 62.240 61.300 -0.003 0.000 1.353 243 I CB -0.207 37.793 38.000 -0.000 0.000 1.054 243 I HN 0.163 nan 8.210 nan 0.000 0.407 244 L N 0.585 121.808 121.223 -0.000 0.000 2.021 244 L HA -0.303 4.036 4.340 -0.001 0.000 0.215 244 L C 1.977 178.850 176.870 0.006 0.000 1.074 244 L CA 1.514 56.357 54.840 0.006 0.000 0.760 244 L CB -0.838 41.223 42.059 0.003 0.000 0.889 244 L HN 0.380 nan 8.230 nan 0.000 0.433 245 N N -0.017 118.682 118.700 -0.002 0.000 2.515 245 N HA -0.073 4.666 4.740 -0.001 0.000 0.185 245 N C 1.400 176.912 175.510 0.003 0.000 1.109 245 N CA 0.885 53.934 53.050 -0.002 0.000 0.903 245 N CB 0.095 38.573 38.487 -0.016 0.000 0.969 245 N HN 0.550 nan 8.380 nan 0.000 0.450 246 M N -2.722 116.880 119.600 0.003 0.000 2.496 246 M HA 0.399 4.878 4.480 -0.001 0.000 0.330 246 M C -0.328 175.977 176.300 0.009 0.000 1.133 246 M CA -0.179 55.125 55.300 0.006 0.000 0.964 246 M CB 0.667 33.268 32.600 0.003 0.000 1.401 246 M HN -0.300 nan 8.290 nan 0.000 0.520 247 S N 0.089 115.796 115.700 0.012 0.000 2.851 247 S HA 0.427 4.896 4.470 -0.001 0.000 0.317 247 S C 0.907 175.519 174.600 0.020 0.000 1.144 247 S CA -0.180 58.029 58.200 0.015 0.000 0.862 247 S CB 1.908 65.116 63.200 0.013 0.000 1.259 247 S HN 0.479 nan 8.310 nan 0.000 0.564 248 S N 0.399 116.111 115.700 0.020 0.000 2.469 248 S HA -0.035 4.434 4.470 -0.001 0.000 0.238 248 S C 1.701 176.319 174.600 0.030 0.000 0.998 248 S CA 0.972 59.187 58.200 0.024 0.000 0.957 248 S CB -0.815 62.398 63.200 0.022 0.000 0.764 248 S HN 0.857 nan 8.310 nan 0.000 0.514 249 G N 1.777 110.594 108.800 0.030 0.000 2.534 249 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.217 249 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.217 249 G C 0.610 175.537 174.900 0.043 0.000 1.128 249 G CA -0.360 44.762 45.100 0.036 0.000 0.784 249 G HN 0.613 nan 8.290 nan 0.000 0.542 250 R N 0.082 120.605 120.500 0.038 0.000 2.566 250 R HA 0.221 4.561 4.340 -0.001 0.000 0.273 250 R C -0.206 176.133 176.300 0.065 0.000 0.981 250 R CA 0.767 56.892 56.100 0.042 0.000 1.091 250 R CB -0.267 30.053 30.300 0.035 0.000 0.924 250 R HN 0.371 nan 8.270 nan 0.000 0.411 251 C N 1.575 120.924 119.300 0.082 0.000 3.295 251 C HA 0.318 4.777 4.460 -0.001 0.000 0.341 251 C C 0.911 176.007 174.990 0.177 0.000 1.418 251 C CA -1.149 57.951 59.018 0.137 0.000 1.240 251 C CB -0.145 27.687 27.740 0.153 0.000 1.562 251 C HN 1.160 nan 8.230 nan 0.000 0.457 252 W N 1.671 123.000 121.300 0.048 0.000 2.335 252 W HA -0.058 4.601 4.660 -0.001 0.000 0.311 252 W C 2.308 178.883 176.519 0.094 0.000 1.213 252 W CA 2.815 60.195 57.345 0.057 0.000 1.274 252 W CB -0.421 29.060 29.460 0.035 0.000 1.148 252 W HN 0.784 nan 8.180 nan 0.000 0.498 253 S N 0.092 116.046 115.700 0.423 0.000 2.368 253 S HA -0.322 4.148 4.470 -0.001 0.000 0.226 253 S C 2.008 176.621 174.600 0.023 0.000 1.044 253 S CA 2.526 60.872 58.200 0.244 0.000 1.062 253 S CB -1.057 62.344 63.200 0.335 0.000 0.931 253 S HN 0.506 nan 8.310 nan 0.000 0.440 254 S N 1.568 117.288 115.700 0.034 0.000 2.446 254 S HA -0.064 4.405 4.470 -0.001 0.000 0.225 254 S C 1.248 175.803 174.600 -0.074 0.000 1.016 254 S CA 1.045 59.233 58.200 -0.021 0.000 0.943 254 S CB -0.231 62.972 63.200 0.005 0.000 0.786 254 S HN 0.675 nan 8.310 nan 0.000 0.508 255 D N -0.060 120.284 120.400 -0.093 0.000 2.398 255 D HA 0.132 4.772 4.640 -0.001 0.000 0.210 255 D C 0.952 177.142 176.300 -0.183 0.000 1.094 255 D CA 0.413 54.350 54.000 -0.105 0.000 0.839 255 D CB -0.144 40.627 40.800 -0.048 0.000 0.963 255 D HN 0.385 nan 8.370 nan 0.000 0.506 256 T N -1.692 112.657 114.554 -0.342 0.000 3.009 256 T HA 0.112 4.461 4.350 -0.001 0.000 0.267 256 T C -0.496 173.944 174.700 -0.433 0.000 0.942 256 T CA -0.182 61.645 62.100 -0.456 0.000 0.883 256 T CB 0.554 68.950 68.868 -0.787 0.000 1.192 256 T HN 0.109 nan 8.240 nan 0.000 0.524 257 Y N 2.072 122.009 120.300 -0.605 0.000 3.034 257 Y HA 0.359 4.908 4.550 -0.001 0.000 0.235 257 Y C -0.124 175.601 175.900 -0.291 0.000 0.928 257 Y CA -1.050 56.754 58.100 -0.493 0.000 1.130 257 Y CB 0.172 38.145 38.460 -0.812 0.000 1.239 257 Y HN -0.008 nan 8.280 nan 0.000 0.667 258 N N 3.251 121.844 118.700 -0.179 0.000 2.468 258 N HA 0.045 4.784 4.740 -0.001 0.000 0.265 258 N C -1.826 173.589 175.510 -0.157 0.000 1.199 258 N CA -0.613 52.351 53.050 -0.143 0.000 0.928 258 N CB 1.433 39.825 38.487 -0.159 0.000 1.059 258 N HN 0.206 nan 8.380 nan 0.000 0.467 259 P HA -0.028 nan 4.420 nan 0.000 0.231 259 P C 0.213 177.429 177.300 -0.139 0.000 1.168 259 P CA 0.345 63.438 63.100 -0.011 0.000 0.779 259 P CB 0.367 32.125 31.700 0.097 0.000 0.844 260 V N 3.441 123.069 119.914 -0.477 0.000 2.439 260 V HA 0.133 4.252 4.120 -0.001 0.000 0.271 260 V C -2.084 173.854 176.094 -0.261 0.000 1.040 260 V CA -1.512 60.384 62.300 -0.674 0.000 1.002 260 V CB 0.023 31.385 31.823 -0.767 0.000 1.000 260 V HN 0.012 nan 8.190 nan 0.000 0.477 261 P HA 0.135 nan 4.420 nan 0.000 0.258 261 P C 0.993 178.238 177.300 -0.092 0.000 1.172 261 P CA 1.498 64.536 63.100 -0.104 0.000 0.762 261 P CB 0.359 32.051 31.700 -0.012 0.000 0.764 262 G N 1.624 110.354 108.800 -0.116 0.000 2.176 262 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.232 262 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.232 262 G C 0.908 175.752 174.900 -0.093 0.000 0.986 262 G CA 0.106 45.153 45.100 -0.089 0.000 0.643 262 G HN 0.406 nan 8.290 nan 0.000 0.522 263 V N 0.652 120.494 119.914 -0.119 0.000 2.407 263 V HA 0.320 4.439 4.120 -0.001 0.000 0.245 263 V C 1.553 177.582 176.094 -0.109 0.000 1.041 263 V CA 2.197 64.429 62.300 -0.113 0.000 1.040 263 V CB -0.141 31.600 31.823 -0.137 0.000 0.671 263 V HN 0.485 nan 8.190 nan 0.000 0.455 264 M N -0.403 119.118 119.600 -0.131 0.000 2.530 264 M HA 0.421 4.901 4.480 -0.001 0.000 0.307 264 M C -1.255 174.967 176.300 -0.130 0.000 1.161 264 M CA -0.713 54.511 55.300 -0.126 0.000 0.903 264 M CB 2.095 34.604 32.600 -0.152 0.000 1.711 264 M HN 0.015 nan 8.290 nan 0.000 0.451 265 D N 0.524 120.860 120.400 -0.107 0.000 2.329 265 D HA 0.482 5.121 4.640 -0.001 0.000 0.246 265 D C 1.125 177.356 176.300 -0.116 0.000 1.111 265 D CA 0.829 54.767 54.000 -0.102 0.000 0.941 265 D CB 1.146 41.902 40.800 -0.074 0.000 1.169 265 D HN 0.914 nan 8.370 nan 0.000 0.441 266 G N -0.794 107.939 108.800 -0.113 0.000 2.176 266 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.253 266 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.253 266 G C 0.315 175.123 174.900 -0.153 0.000 0.979 266 G CA 0.545 45.583 45.100 -0.104 0.000 0.641 266 G HN 0.723 nan 8.290 nan 0.000 0.530 267 V N -3.364 116.410 119.914 -0.233 0.000 2.881 267 V HA 0.846 4.966 4.120 -0.001 0.000 0.316 267 V C -0.665 175.207 176.094 -0.370 0.000 1.070 267 V CA -1.443 60.618 62.300 -0.398 0.000 0.976 267 V CB 1.621 33.140 31.823 -0.508 0.000 1.038 267 V HN -0.059 nan 8.190 nan 0.000 0.446 268 P HA -0.166 nan 4.420 nan 0.000 0.216 268 P C 1.899 178.948 177.300 -0.419 0.000 1.150 268 P CA 2.301 65.239 63.100 -0.271 0.000 0.843 268 P CB 0.013 31.640 31.700 -0.122 0.000 0.787 269 S N -0.918 114.464 115.700 -0.529 0.000 2.469 269 S HA -0.072 4.397 4.470 -0.001 0.000 0.238 269 S C 1.914 176.223 174.600 -0.484 0.000 0.998 269 S CA 0.999 58.740 58.200 -0.765 0.000 0.957 269 S CB -1.127 61.812 63.200 -0.434 0.000 0.764 269 S HN 0.135 nan 8.310 nan 0.000 0.514 270 A N 1.355 123.976 122.820 -0.331 0.000 2.123 270 A HA 0.245 4.564 4.320 -0.001 0.000 0.214 270 A C 1.547 179.018 177.584 -0.188 0.000 1.152 270 A CA 0.842 52.747 52.037 -0.220 0.000 0.728 270 A CB -0.419 18.479 19.000 -0.170 0.000 0.814 270 A HN 0.541 nan 8.150 nan 0.000 0.464 271 N N -0.011 118.559 118.700 -0.217 0.000 2.571 271 N HA 0.064 4.803 4.740 -0.001 0.000 0.298 271 N C 0.014 175.448 175.510 -0.127 0.000 1.671 271 N CA -0.022 52.947 53.050 -0.136 0.000 0.900 271 N CB -0.453 37.978 38.487 -0.093 0.000 1.365 271 N HN 0.169 nan 8.380 nan 0.000 0.493 272 N N 1.067 119.656 118.700 -0.185 0.000 2.693 272 N HA -0.287 4.453 4.740 -0.001 0.000 0.249 272 N C -1.012 174.545 175.510 0.079 0.000 1.119 272 N CA 1.095 54.104 53.050 -0.069 0.000 0.717 272 N CB -1.644 36.854 38.487 0.018 0.000 1.071 272 N HN 0.512 nan 8.380 nan 0.000 0.555 273 Y N -2.806 117.507 120.300 0.022 0.000 3.929 273 Y HA -0.324 4.225 4.550 -0.001 0.000 0.225 273 Y C 0.787 176.718 175.900 0.052 0.000 1.200 273 Y CA 1.090 59.215 58.100 0.042 0.000 1.791 273 Y CB -1.977 36.535 38.460 0.087 0.000 1.561 273 Y HN 0.290 nan 8.280 nan 0.000 0.657 274 Q N 0.567 120.436 119.800 0.115 0.000 2.417 274 Q HA 0.486 4.825 4.340 -0.001 0.000 0.241 274 Q C 1.477 177.545 176.000 0.113 0.000 1.008 274 Q CA 0.626 56.487 55.803 0.097 0.000 0.901 274 Q CB 0.902 29.671 28.738 0.052 0.000 1.259 274 Q HN 0.520 nan 8.270 nan 0.000 0.489 275 G N 0.517 109.385 108.800 0.112 0.000 2.614 275 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.303 275 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.303 275 G C 0.583 175.606 174.900 0.205 0.000 1.270 275 G CA 0.574 45.754 45.100 0.132 0.000 0.988 275 G HN 1.447 nan 8.290 nan 0.000 0.551 276 G N -1.296 107.650 108.800 0.244 0.000 2.550 276 G HA2 0.171 4.131 3.960 -0.001 0.000 0.277 276 G HA3 0.171 4.131 3.960 -0.001 0.000 0.277 276 G C 0.086 175.261 174.900 0.458 0.000 1.190 276 G CA 0.905 46.243 45.100 0.396 0.000 0.971 276 G HN 2.190 nan 8.290 nan 0.000 0.559 277 F N 3.178 123.361 119.950 0.387 0.000 2.375 277 F HA 0.646 5.173 4.527 -0.001 0.000 0.361 277 F C 0.810 176.779 175.800 0.281 0.000 1.117 277 F CA -0.550 57.608 58.000 0.263 0.000 1.037 277 F CB 0.970 40.078 39.000 0.181 0.000 1.192 277 F HN 0.912 nan 8.300 nan 0.000 0.452 278 G N 3.636 112.334 108.800 -0.170 0.000 2.442 278 G HA2 0.224 4.183 3.960 -0.001 0.000 0.249 278 G HA3 0.224 4.183 3.960 -0.001 0.000 0.249 278 G C 0.730 175.459 174.900 -0.286 0.000 1.263 278 G CA -0.115 44.903 45.100 -0.137 0.000 0.846 278 G HN 0.759 nan 8.290 nan 0.000 0.555 279 T N 2.016 116.536 114.554 -0.056 0.000 2.759 279 T HA -0.175 4.174 4.350 -0.001 0.000 0.269 279 T C 2.724 177.371 174.700 -0.088 0.000 1.042 279 T CA 2.010 64.107 62.100 -0.005 0.000 1.140 279 T CB -0.245 68.713 68.868 0.150 0.000 0.864 279 T HN 0.547 nan 8.240 nan 0.000 0.455 280 T N 2.317 116.821 114.554 -0.084 0.000 2.684 280 T HA -0.021 4.328 4.350 -0.001 0.000 0.267 280 T C 1.925 176.541 174.700 -0.141 0.000 1.036 280 T CA 1.001 63.055 62.100 -0.078 0.000 1.148 280 T CB -0.414 68.422 68.868 -0.054 0.000 0.863 280 T HN 0.288 nan 8.240 nan 0.000 0.436 281 L N -0.060 121.006 121.223 -0.263 0.000 2.109 281 L HA -0.014 4.325 4.340 -0.001 0.000 0.207 281 L C 2.608 179.255 176.870 -0.372 0.000 1.086 281 L CA 0.937 55.601 54.840 -0.293 0.000 0.760 281 L CB -0.473 41.400 42.059 -0.310 0.000 0.910 281 L HN 0.293 nan 8.230 nan 0.000 0.437 282 M N 0.546 119.753 119.600 -0.655 0.000 2.086 282 M HA -0.154 4.325 4.480 -0.001 0.000 0.261 282 M C 2.271 178.396 176.300 -0.291 0.000 1.067 282 M CA 2.191 57.171 55.300 -0.534 0.000 1.116 282 M CB -0.537 31.608 32.600 -0.757 0.000 1.348 282 M HN 0.141 nan 8.290 nan 0.000 0.407 283 A N 0.085 122.799 122.820 -0.177 0.000 1.933 283 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 283 A C 2.309 179.891 177.584 -0.003 0.000 1.175 283 A CA 1.991 54.034 52.037 0.011 0.000 0.628 283 A CB -0.892 18.157 19.000 0.081 0.000 0.814 283 A HN 0.630 nan 8.150 nan 0.000 0.444 284 K N -0.306 120.063 120.400 -0.051 0.000 2.002 284 K HA -0.219 4.100 4.320 -0.001 0.000 0.209 284 K C 1.314 177.868 176.600 -0.076 0.000 1.048 284 K CA 1.887 58.150 56.287 -0.040 0.000 0.930 284 K CB -0.369 32.112 32.500 -0.031 0.000 0.714 284 K HN 0.331 nan 8.250 nan 0.000 0.438 285 D N 0.995 121.347 120.400 -0.081 0.000 2.149 285 D HA -0.142 4.497 4.640 -0.001 0.000 0.198 285 D C 1.969 178.179 176.300 -0.149 0.000 0.990 285 D CA 0.936 54.885 54.000 -0.086 0.000 0.839 285 D CB -0.100 40.672 40.800 -0.046 0.000 0.948 285 D HN 0.247 nan 8.370 nan 0.000 0.460 286 L N 0.008 121.115 121.223 -0.193 0.000 2.291 286 L HA 0.046 4.385 4.340 -0.001 0.000 0.214 286 L C 2.413 178.889 176.870 -0.657 0.000 1.120 286 L CA 0.775 55.440 54.840 -0.292 0.000 0.799 286 L CB -0.272 41.690 42.059 -0.161 0.000 0.925 286 L HN 0.053 nan 8.230 nan 0.000 0.446 287 G N -0.094 108.335 108.800 -0.618 0.000 2.422 287 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.218 287 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.218 287 G C 1.596 176.352 174.900 -0.240 0.000 1.140 287 G CA 0.307 45.101 45.100 -0.511 0.000 0.775 287 G HN 0.213 nan 8.290 nan 0.000 0.545 288 L N 0.373 121.490 121.223 -0.176 0.000 2.072 288 L HA 0.040 4.379 4.340 -0.001 0.000 0.205 288 L C 3.395 180.200 176.870 -0.108 0.000 1.079 288 L CA 0.868 55.645 54.840 -0.104 0.000 0.752 288 L CB -0.445 41.569 42.059 -0.076 0.000 0.906 288 L HN 0.297 nan 8.230 nan 0.000 0.436 289 A N -0.136 122.602 122.820 -0.136 0.000 1.865 289 A HA -0.314 4.006 4.320 -0.001 0.000 0.217 289 A C 2.193 179.722 177.584 -0.092 0.000 1.191 289 A CA 2.082 54.055 52.037 -0.106 0.000 0.623 289 A CB -0.629 18.307 19.000 -0.106 0.000 0.826 289 A HN 0.399 nan 8.150 nan 0.000 0.444 290 Q N -0.231 119.488 119.800 -0.135 0.000 2.061 290 Q HA -0.217 4.122 4.340 -0.001 0.000 0.204 290 Q C 1.427 177.411 176.000 -0.028 0.000 0.984 290 Q CA 2.259 58.027 55.803 -0.059 0.000 0.846 290 Q CB -0.253 28.466 28.738 -0.032 0.000 0.902 290 Q HN 0.627 nan 8.270 nan 0.000 0.421 291 D N -0.947 119.429 120.400 -0.041 0.000 2.144 291 D HA -0.079 4.560 4.640 -0.001 0.000 0.200 291 D C 1.921 178.208 176.300 -0.022 0.000 0.978 291 D CA 1.128 55.116 54.000 -0.019 0.000 0.833 291 D CB -0.304 40.486 40.800 -0.016 0.000 0.961 291 D HN 0.132 nan 8.370 nan 0.000 0.470 292 S N -0.072 115.608 115.700 -0.033 0.000 2.368 292 S HA -0.138 4.331 4.470 -0.001 0.000 0.225 292 S C 2.040 176.625 174.600 -0.024 0.000 1.030 292 S CA 1.075 59.257 58.200 -0.030 0.000 0.999 292 S CB -0.197 62.980 63.200 -0.039 0.000 0.844 292 S HN 0.352 nan 8.310 nan 0.000 0.459 293 A N 0.932 123.739 122.820 -0.023 0.000 1.908 293 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 293 A C 2.318 179.899 177.584 -0.005 0.000 1.181 293 A CA 2.245 54.274 52.037 -0.013 0.000 0.627 293 A CB -1.373 17.623 19.000 -0.007 0.000 0.818 293 A HN 0.512 nan 8.150 nan 0.000 0.445 294 T N -0.681 113.872 114.554 -0.001 0.000 2.708 294 T HA -0.135 4.215 4.350 -0.001 0.000 0.266 294 T C 2.284 176.982 174.700 -0.003 0.000 1.037 294 T CA 1.741 63.843 62.100 0.002 0.000 1.146 294 T CB -0.421 68.452 68.868 0.008 0.000 0.865 294 T HN 0.541 nan 8.240 nan 0.000 0.435 295 S N 1.295 116.990 115.700 -0.007 0.000 2.382 295 S HA -0.134 4.336 4.470 -0.001 0.000 0.228 295 S C 2.043 176.636 174.600 -0.012 0.000 1.027 295 S CA 1.869 60.062 58.200 -0.010 0.000 0.991 295 S CB -0.612 62.580 63.200 -0.014 0.000 0.823 295 S HN 0.738 nan 8.310 nan 0.000 0.469 296 T N -0.747 113.799 114.554 -0.013 0.000 3.188 296 T HA 0.298 4.647 4.350 -0.001 0.000 0.250 296 T C 0.232 174.926 174.700 -0.010 0.000 1.077 296 T CA -0.244 61.848 62.100 -0.013 0.000 0.967 296 T CB -0.593 68.264 68.868 -0.017 0.000 1.006 296 T HN 0.460 nan 8.240 nan 0.000 0.552 297 K N 1.611 122.007 120.400 -0.006 0.000 3.540 297 K HA -0.136 4.183 4.320 -0.001 0.000 0.274 297 K C -0.804 175.794 176.600 -0.003 0.000 0.890 297 K CA 0.259 56.544 56.287 -0.003 0.000 0.701 297 K CB -1.936 30.562 32.500 -0.003 0.000 1.523 297 K HN 0.467 nan 8.250 nan 0.000 0.450 298 S N 1.851 117.549 115.700 -0.004 0.000 2.438 298 S HA 0.320 4.790 4.470 -0.001 0.000 0.316 298 S C -1.920 172.681 174.600 0.002 0.000 1.084 298 S CA -1.242 56.956 58.200 -0.003 0.000 1.107 298 S CB 1.363 64.558 63.200 -0.008 0.000 0.981 298 S HN 0.149 nan 8.310 nan 0.000 0.466 299 P HA 0.203 nan 4.420 nan 0.000 0.267 299 P C -0.634 176.672 177.300 0.011 0.000 1.209 299 P CA -0.184 62.922 63.100 0.009 0.000 0.763 299 P CB -0.001 31.703 31.700 0.008 0.000 0.816 300 I N 0.030 120.611 120.570 0.017 0.000 2.714 300 I HA 0.194 4.363 4.170 -0.001 0.000 0.276 300 I C 0.529 176.666 176.117 0.032 0.000 1.196 300 I CA -0.822 60.492 61.300 0.022 0.000 1.068 300 I CB 0.783 38.795 38.000 0.020 0.000 1.291 300 I HN -0.047 nan 8.210 nan 0.000 0.530 301 L N 3.091 124.332 121.223 0.030 0.000 2.027 301 L HA -0.020 4.320 4.340 -0.001 0.000 0.206 301 L C 2.174 179.070 176.870 0.043 0.000 1.074 301 L CA 1.907 56.767 54.840 0.033 0.000 0.745 301 L CB -0.441 41.633 42.059 0.026 0.000 0.898 301 L HN 0.634 nan 8.230 nan 0.000 0.433 302 L N -1.284 119.965 121.223 0.045 0.000 2.131 302 L HA -0.001 4.338 4.340 -0.001 0.000 0.206 302 L C 2.552 179.466 176.870 0.074 0.000 1.087 302 L CA 1.080 55.954 54.840 0.057 0.000 0.767 302 L CB -1.251 40.841 42.059 0.055 0.000 0.917 302 L HN 0.404 nan 8.230 nan 0.000 0.441 303 G N -0.518 108.321 108.800 0.065 0.000 2.422 303 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.218 303 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.218 303 G C 1.760 176.724 174.900 0.107 0.000 1.146 303 G CA 0.910 46.054 45.100 0.072 0.000 0.769 303 G HN 0.297 nan 8.290 nan 0.000 0.547 304 S N 0.144 115.903 115.700 0.098 0.000 2.356 304 S HA -0.057 4.412 4.470 -0.001 0.000 0.223 304 S C 2.236 176.910 174.600 0.122 0.000 1.032 304 S CA 0.837 59.112 58.200 0.125 0.000 1.005 304 S CB -0.247 63.003 63.200 0.082 0.000 0.867 304 S HN 0.194 nan 8.310 nan 0.000 0.449 305 L N 1.614 122.891 121.223 0.090 0.000 2.046 305 L HA -0.055 4.284 4.340 -0.001 0.000 0.208 305 L C 2.529 179.463 176.870 0.106 0.000 1.077 305 L CA 1.709 56.593 54.840 0.074 0.000 0.747 305 L CB -1.027 41.067 42.059 0.058 0.000 0.896 305 L HN 0.290 nan 8.230 nan 0.000 0.432 306 A N -1.585 121.324 122.820 0.148 0.000 1.892 306 A HA -0.332 3.988 4.320 -0.001 0.000 0.218 306 A C 2.352 180.123 177.584 0.311 0.000 1.188 306 A CA 2.089 54.262 52.037 0.226 0.000 0.631 306 A CB -1.095 18.041 19.000 0.227 0.000 0.822 306 A HN 0.677 nan 8.150 nan 0.000 0.447 307 H N -1.147 118.003 119.070 0.134 0.000 2.319 307 H HA -0.160 4.396 4.556 -0.001 0.000 0.299 307 H C 2.112 177.503 175.328 0.105 0.000 1.092 307 H CA 1.464 57.580 56.048 0.113 0.000 1.302 307 H CB 0.088 29.884 29.762 0.058 0.000 1.373 307 H HN 0.412 nan 8.280 nan 0.000 0.497 308 Q N 0.676 120.476 119.800 -0.000 0.000 2.119 308 Q HA -0.096 4.243 4.340 -0.001 0.000 0.201 308 Q C 2.633 178.606 176.000 -0.045 0.000 0.972 308 Q CA 0.961 56.695 55.803 -0.116 0.000 0.847 308 Q CB -0.240 28.454 28.738 -0.074 0.000 0.903 308 Q HN 0.616 nan 8.270 nan 0.000 0.433 309 I N -0.382 120.186 120.570 -0.003 0.000 2.142 309 I HA -0.303 3.866 4.170 -0.001 0.000 0.240 309 I C 1.978 177.975 176.117 -0.200 0.000 1.078 309 I CA 1.311 62.566 61.300 -0.074 0.000 1.343 309 I CB -0.388 37.545 38.000 -0.112 0.000 1.046 309 I HN 0.105 nan 8.210 nan 0.000 0.405 310 Y N 0.485 120.761 120.300 -0.041 0.000 2.274 310 Y HA -0.255 4.294 4.550 -0.001 0.000 0.290 310 Y C 2.677 178.524 175.900 -0.090 0.000 1.145 310 Y CA 1.360 59.418 58.100 -0.070 0.000 1.203 310 Y CB -0.435 38.033 38.460 0.013 0.000 0.984 310 Y HN 0.048 nan 8.280 nan 0.000 0.533 311 R N 0.261 120.793 120.500 0.053 0.000 2.080 311 R HA -0.193 4.146 4.340 -0.001 0.000 0.236 311 R C 2.148 178.414 176.300 -0.058 0.000 1.137 311 R CA 1.937 58.025 56.100 -0.021 0.000 0.943 311 R CB -0.530 29.700 30.300 -0.117 0.000 0.846 311 R HN 0.274 nan 8.270 nan 0.000 0.431 312 M N -0.587 118.957 119.600 -0.093 0.000 2.086 312 M HA -0.215 4.265 4.480 -0.001 0.000 0.261 312 M C 2.368 178.542 176.300 -0.210 0.000 1.067 312 M CA 1.966 57.209 55.300 -0.095 0.000 1.116 312 M CB -0.349 32.236 32.600 -0.024 0.000 1.348 312 M HN 0.241 nan 8.290 nan 0.000 0.407 313 M N -0.576 118.740 119.600 -0.473 0.000 2.144 313 M HA -0.279 4.200 4.480 -0.001 0.000 0.260 313 M C 2.285 178.516 176.300 -0.115 0.000 1.067 313 M CA 1.408 56.343 55.300 -0.608 0.000 1.095 313 M CB -0.756 31.359 32.600 -0.808 0.000 1.365 313 M HN 0.413 nan 8.290 nan 0.000 0.406 314 C N 0.000 119.270 119.300 -0.050 0.000 2.432 314 C HA -0.032 4.427 4.460 -0.001 0.000 0.280 314 C C 2.850 177.848 174.990 0.013 0.000 1.353 314 C CA 0.898 59.923 59.018 0.013 0.000 1.766 314 C CB -1.368 26.382 27.740 0.016 0.000 1.924 314 C HN 0.630 nan 8.230 nan 0.000 0.509 315 A N -0.222 122.597 122.820 -0.001 0.000 2.206 315 A HA -0.006 4.314 4.320 -0.001 0.000 0.211 315 A C 1.491 179.096 177.584 0.034 0.000 1.158 315 A CA 0.957 53.001 52.037 0.013 0.000 0.761 315 A CB -0.208 18.797 19.000 0.008 0.000 0.801 315 A HN 0.723 nan 8.150 nan 0.000 0.473 316 K N -1.163 119.274 120.400 0.061 0.000 2.792 316 K HA 0.339 4.659 4.320 -0.001 0.000 0.207 316 K C 0.549 177.209 176.600 0.101 0.000 1.103 316 K CA 0.211 56.567 56.287 0.116 0.000 1.048 316 K CB 0.443 33.059 32.500 0.193 0.000 0.777 316 K HN 0.448 nan 8.250 nan 0.000 0.468 317 G N 0.954 109.767 108.800 0.022 0.000 2.198 317 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.260 317 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.260 317 G C 0.164 174.931 174.900 -0.222 0.000 1.025 317 G CA 0.251 45.301 45.100 -0.083 0.000 0.769 317 G HN 0.456 nan 8.290 nan 0.000 0.507 318 Y N 0.641 120.894 120.300 -0.078 0.000 2.457 318 Y HA 0.158 4.708 4.550 -0.001 0.000 0.263 318 Y C 2.657 178.531 175.900 -0.043 0.000 1.164 318 Y CA 1.050 59.100 58.100 -0.084 0.000 1.274 318 Y CB 0.347 38.701 38.460 -0.177 0.000 1.097 318 Y HN 0.496 nan 8.280 nan 0.000 0.523 319 S N 0.371 116.113 115.700 0.070 0.000 2.368 319 S HA -0.212 4.257 4.470 -0.001 0.000 0.225 319 S C 1.652 176.271 174.600 0.031 0.000 1.030 319 S CA 1.207 59.434 58.200 0.045 0.000 0.999 319 S CB -0.256 62.955 63.200 0.018 0.000 0.844 319 S HN 0.404 nan 8.310 nan 0.000 0.459 320 K N 1.111 121.523 120.400 0.019 0.000 2.487 320 K HA 0.185 4.504 4.320 -0.001 0.000 0.192 320 K C 0.109 176.743 176.600 0.057 0.000 1.027 320 K CA 0.317 56.618 56.287 0.023 0.000 1.054 320 K CB 0.115 32.619 32.500 0.007 0.000 0.824 320 K HN 0.433 nan 8.250 nan 0.000 0.510 321 K N 1.406 121.855 120.400 0.083 0.000 2.110 321 K HA 0.082 4.402 4.320 -0.001 0.000 0.263 321 K C -0.639 176.078 176.600 0.195 0.000 0.975 321 K CA -0.734 55.638 56.287 0.142 0.000 0.895 321 K CB 1.193 33.776 32.500 0.138 0.000 1.060 321 K HN -0.075 nan 8.250 nan 0.000 0.448 322 D N 0.971 121.528 120.400 0.261 0.000 2.478 322 D HA -0.140 4.499 4.640 -0.001 0.000 0.234 322 D C 0.842 177.349 176.300 0.345 0.000 1.154 322 D CA 0.132 54.342 54.000 0.349 0.000 0.874 322 D CB 0.421 41.451 40.800 0.384 0.000 1.198 322 D HN 0.453 nan 8.370 nan 0.000 0.455 323 F N 1.422 121.522 119.950 0.251 0.000 2.408 323 F HA -0.070 4.456 4.527 -0.001 0.000 0.300 323 F C 2.011 178.051 175.800 0.401 0.000 1.090 323 F CA 0.797 58.967 58.000 0.283 0.000 1.427 323 F CB -1.204 37.847 39.000 0.085 0.000 1.070 323 F HN 0.263 nan 8.300 nan 0.000 0.549 324 S N 0.179 115.680 115.700 -0.332 0.000 2.555 324 S HA -0.134 4.336 4.470 -0.001 0.000 0.230 324 S C 1.882 176.487 174.600 0.007 0.000 0.978 324 S CA 0.514 58.622 58.200 -0.154 0.000 0.934 324 S CB -1.311 61.874 63.200 -0.025 0.000 0.766 324 S HN 0.586 nan 8.310 nan 0.000 0.533 325 S N 0.927 116.504 115.700 -0.205 0.000 2.537 325 S HA -0.006 4.464 4.470 -0.001 0.000 0.240 325 S C 1.563 175.967 174.600 -0.328 0.000 0.981 325 S CA 0.601 58.353 58.200 -0.746 0.000 0.948 325 S CB -0.789 62.165 63.200 -0.410 0.000 0.759 325 S HN 0.423 nan 8.310 nan 0.000 0.531 326 V N 1.032 120.859 119.914 -0.146 0.000 2.469 326 V HA -0.143 3.977 4.120 -0.001 0.000 0.251 326 V C 1.808 177.896 176.094 -0.010 0.000 1.064 326 V CA 2.101 64.304 62.300 -0.161 0.000 1.066 326 V CB -0.907 30.818 31.823 -0.163 0.000 0.667 326 V HN 0.627 nan 8.190 nan 0.000 0.461 327 F N 1.056 120.966 119.950 -0.067 0.000 2.095 327 F HA -0.237 4.290 4.527 -0.001 0.000 0.298 327 F C 2.442 178.245 175.800 0.005 0.000 1.104 327 F CA 2.521 60.522 58.000 0.002 0.000 1.232 327 F CB -0.573 38.475 39.000 0.080 0.000 0.987 327 F HN 0.279 nan 8.300 nan 0.000 0.475 328 Q N -0.787 118.970 119.800 -0.072 0.000 2.152 328 Q HA -0.283 4.057 4.340 -0.001 0.000 0.206 328 Q C 2.206 178.180 176.000 -0.045 0.000 0.985 328 Q CA 2.224 57.989 55.803 -0.064 0.000 0.863 328 Q CB -0.592 28.183 28.738 0.062 0.000 0.904 328 Q HN 0.499 nan 8.270 nan 0.000 0.422 329 F N 0.256 120.026 119.950 -0.299 0.000 2.186 329 F HA -0.083 4.443 4.527 -0.001 0.000 0.299 329 F C 1.484 177.123 175.800 -0.268 0.000 1.090 329 F CA 1.175 58.954 58.000 -0.368 0.000 1.307 329 F CB -0.079 38.505 39.000 -0.694 0.000 1.019 329 F HN 0.067 nan 8.300 nan 0.000 0.489 330 L N -0.161 120.868 121.223 -0.323 0.000 2.179 330 L HA -0.036 4.303 4.340 -0.001 0.000 0.208 330 L C 1.323 177.985 176.870 -0.348 0.000 1.096 330 L CA 0.401 55.020 54.840 -0.369 0.000 0.779 330 L CB -0.587 41.339 42.059 -0.223 0.000 0.922 330 L HN -0.085 nan 8.230 nan 0.000 0.443 331 R N 1.672 121.915 120.500 -0.427 0.000 2.537 331 R HA 0.035 4.374 4.340 -0.001 0.000 0.280 331 R C 0.334 176.488 176.300 -0.243 0.000 1.058 331 R CA -0.103 55.750 56.100 -0.412 0.000 1.057 331 R CB 0.575 30.460 30.300 -0.692 0.000 0.973 331 R HN 0.100 nan 8.270 nan 0.000 0.438 332 E N 0.000 120.097 120.200 -0.172 0.000 2.725 332 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 332 E CA 0.000 56.331 56.400 -0.115 0.000 0.976 332 E CB 0.000 29.650 29.700 -0.084 0.000 0.812 332 E HN 0.000 nan 8.360 nan 0.000 0.440