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_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 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 0.000 176.387 176.300 0.145 0.000 1.140 40 M CA 0.000 55.360 55.300 0.101 0.000 0.988 40 M CB 0.000 32.663 32.600 0.105 0.000 1.302 41 P HA 0.595 nan 4.420 nan 0.000 0.269 41 P C -0.606 176.728 177.300 0.057 0.000 1.209 41 P CA -0.198 62.955 63.100 0.087 0.000 0.776 41 P CB 1.006 32.737 31.700 0.052 0.000 0.876 42 V N 2.145 122.088 119.914 0.049 0.000 2.588 42 V HA 0.583 4.703 4.120 -0.000 0.000 0.304 42 V C 0.705 176.811 176.094 0.019 0.000 1.042 42 V CA -0.596 61.693 62.300 -0.019 0.000 0.877 42 V CB 1.935 33.689 31.823 -0.114 0.000 0.996 42 V HN 0.776 nan 8.190 nan 0.000 0.425 43 G N 2.744 111.538 108.800 -0.010 0.000 2.356 43 G HA2 0.592 4.552 3.960 -0.000 0.000 0.298 43 G HA3 0.592 4.552 3.960 -0.000 0.000 0.298 43 G C -1.399 173.515 174.900 0.022 0.000 1.145 43 G CA -0.136 44.968 45.100 0.007 0.000 0.850 43 G HN 0.448 nan 8.290 nan 0.000 0.487 44 F N 2.420 122.324 119.950 -0.077 0.000 2.539 44 F HA 0.553 5.080 4.527 -0.000 0.000 0.328 44 F C -0.376 175.390 175.800 -0.056 0.000 1.148 44 F CA -1.049 56.900 58.000 -0.086 0.000 0.940 44 F CB 1.683 40.598 39.000 -0.141 0.000 1.194 44 F HN 0.245 nan 8.300 nan 0.000 0.438 45 I N 4.998 125.574 120.570 0.010 0.000 2.382 45 I HA 0.627 4.797 4.170 -0.000 0.000 0.286 45 I C 0.004 176.194 176.117 0.121 0.000 1.002 45 I CA -0.722 60.645 61.300 0.112 0.000 1.135 45 I CB 1.482 39.509 38.000 0.045 0.000 1.288 45 I HN 0.790 nan 8.210 nan 0.000 0.448 46 G N 6.330 115.236 108.800 0.177 0.000 3.383 46 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.685 46 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.685 46 G C -0.963 174.082 174.900 0.241 0.000 1.104 46 G CA -0.926 44.269 45.100 0.159 0.000 0.957 46 G HN 0.566 nan 8.290 nan 0.000 0.461 47 L N 3.010 124.324 121.223 0.152 0.000 2.732 47 L HA 0.537 4.877 4.340 -0.000 0.000 0.246 47 L C 1.425 178.376 176.870 0.135 0.000 1.407 47 L CA 0.108 55.025 54.840 0.128 0.000 0.861 47 L CB 0.579 42.655 42.059 0.028 0.000 1.161 47 L HN 0.762 nan 8.230 nan 0.000 0.510 48 G N -0.363 108.510 108.800 0.122 0.000 2.975 48 G HA2 0.047 4.007 3.960 -0.000 0.000 0.159 48 G HA3 0.047 4.007 3.960 -0.000 0.000 0.159 48 G C 0.659 175.615 174.900 0.094 0.000 1.525 48 G CA -0.132 45.021 45.100 0.088 0.000 1.075 48 G HN 0.318 nan 8.290 nan 0.000 0.574 49 N N -0.345 118.402 118.700 0.077 0.000 2.188 49 N HA -0.058 4.682 4.740 -0.000 0.000 0.184 49 N C 2.096 177.662 175.510 0.092 0.000 1.018 49 N CA 1.198 54.297 53.050 0.081 0.000 0.858 49 N CB -0.070 38.464 38.487 0.077 0.000 0.989 49 N HN 0.181 nan 8.380 nan 0.000 0.426 50 M N -0.925 118.736 119.600 0.101 0.000 2.447 50 M HA 0.249 4.729 4.480 -0.000 0.000 0.266 50 M C 2.159 178.549 176.300 0.151 0.000 1.120 50 M CA 0.661 56.024 55.300 0.106 0.000 1.166 50 M CB -1.248 31.402 32.600 0.085 0.000 1.349 50 M HN 0.135 nan 8.290 nan 0.000 0.463 51 G N 1.128 110.040 108.800 0.186 0.000 2.418 51 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 51 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 51 G C 1.508 176.435 174.900 0.044 0.000 1.158 51 G CA 0.941 46.204 45.100 0.273 0.000 0.771 51 G HN 0.451 nan 8.290 nan 0.000 0.545 52 N N 1.167 119.922 118.700 0.092 0.000 2.013 52 N HA -0.089 4.651 4.740 -0.000 0.000 0.195 52 N C 0.029 175.609 175.510 0.117 0.000 1.051 52 N CA 1.852 54.992 53.050 0.150 0.000 0.851 52 N CB -0.705 37.882 38.487 0.167 0.000 1.044 52 N HN 0.180 nan 8.380 nan 0.000 0.422 53 P HA -0.106 nan 4.420 nan 0.000 0.217 53 P C 1.755 179.101 177.300 0.078 0.000 1.150 53 P CA 1.248 64.396 63.100 0.080 0.000 0.832 53 P CB -0.131 31.616 31.700 0.078 0.000 0.787 54 M N -0.048 119.605 119.600 0.088 0.000 2.065 54 M HA -0.156 4.324 4.480 -0.000 0.000 0.259 54 M C 2.393 178.698 176.300 0.007 0.000 1.069 54 M CA 2.394 57.779 55.300 0.141 0.000 1.110 54 M CB -1.027 31.770 32.600 0.328 0.000 1.328 54 M HN -0.092 nan 8.290 nan 0.000 0.405 55 A N 0.053 122.647 122.820 -0.376 0.000 1.933 55 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 55 A C 2.076 179.612 177.584 -0.081 0.000 1.175 55 A CA 1.799 53.453 52.037 -0.638 0.000 0.628 55 A CB -0.548 17.711 19.000 -1.235 0.000 0.814 55 A HN 0.444 nan 8.150 nan 0.000 0.444 56 K N -0.454 119.993 120.400 0.079 0.000 2.097 56 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 56 K C 1.680 178.353 176.600 0.122 0.000 1.050 56 K CA 1.432 57.801 56.287 0.137 0.000 0.938 56 K CB -0.187 32.370 32.500 0.095 0.000 0.718 56 K HN 0.393 nan 8.250 nan 0.000 0.442 57 N N 0.944 119.718 118.700 0.124 0.000 2.244 57 N HA -0.092 4.648 4.740 -0.000 0.000 0.183 57 N C 1.599 177.248 175.510 0.232 0.000 1.016 57 N CA 0.839 53.994 53.050 0.176 0.000 0.866 57 N CB -0.126 38.465 38.487 0.173 0.000 0.980 57 N HN 0.107 nan 8.380 nan 0.000 0.430 58 L N -0.029 121.308 121.223 0.191 0.000 2.131 58 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 58 L C 2.027 179.084 176.870 0.311 0.000 1.092 58 L CA 0.904 55.900 54.840 0.260 0.000 0.759 58 L CB -0.305 41.853 42.059 0.164 0.000 0.903 58 L HN 0.218 nan 8.230 nan 0.000 0.435 59 M N -1.187 118.537 119.600 0.206 0.000 2.200 59 M HA -0.164 4.316 4.480 -0.000 0.000 0.265 59 M C 2.513 178.889 176.300 0.126 0.000 1.066 59 M CA 1.263 56.662 55.300 0.164 0.000 1.127 59 M CB -0.303 32.381 32.600 0.141 0.000 1.379 59 M HN -0.046 nan 8.290 nan 0.000 0.420 60 K N -0.863 119.618 120.400 0.135 0.000 2.097 60 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 60 K C 1.635 178.251 176.600 0.026 0.000 1.049 60 K CA 1.123 57.453 56.287 0.073 0.000 0.933 60 K CB -0.894 31.653 32.500 0.078 0.000 0.717 60 K HN 0.564 nan 8.250 nan 0.000 0.442 61 H N -1.419 117.690 119.070 0.065 0.000 2.551 61 H HA 0.151 4.707 4.556 -0.000 0.000 0.266 61 H C 1.168 176.420 175.328 -0.126 0.000 0.977 61 H CA 0.845 56.904 56.048 0.018 0.000 1.163 61 H CB 0.441 30.270 29.762 0.112 0.000 1.381 61 H HN 0.532 nan 8.280 nan 0.000 0.581 62 G N 0.609 109.409 108.800 0.001 0.000 2.392 62 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.215 62 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.215 62 G C -0.989 173.777 174.900 -0.223 0.000 1.097 62 G CA -0.568 44.464 45.100 -0.113 0.000 0.840 62 G HN 0.253 nan 8.290 nan 0.000 0.492 63 Y N -0.186 120.154 120.300 0.067 0.000 2.341 63 Y HA 0.551 5.101 4.550 0.000 0.000 0.337 63 Y C -1.900 174.030 175.900 0.050 0.000 1.014 63 Y CA -2.494 55.638 58.100 0.053 0.000 1.111 63 Y CB 1.944 40.436 38.460 0.054 0.000 1.194 63 Y HN 0.059 nan 8.280 nan 0.000 0.462 64 P HA 0.211 nan 4.420 nan 0.000 0.276 64 P C -0.983 176.396 177.300 0.132 0.000 1.235 64 P CA -0.042 63.138 63.100 0.133 0.000 0.772 64 P CB 0.646 32.403 31.700 0.095 0.000 0.871 65 L N 3.696 124.980 121.223 0.102 0.000 2.325 65 L HA 0.520 4.860 4.340 -0.000 0.000 0.278 65 L C 0.320 177.221 176.870 0.050 0.000 1.023 65 L CA -0.734 54.147 54.840 0.069 0.000 0.811 65 L CB 1.295 43.363 42.059 0.015 0.000 1.249 65 L HN 0.218 nan 8.230 nan 0.000 0.431 66 I N 4.215 124.813 120.570 0.047 0.000 2.337 66 I HA 0.252 4.422 4.170 -0.000 0.000 0.285 66 I C -0.387 175.760 176.117 0.050 0.000 1.041 66 I CA -0.541 60.785 61.300 0.044 0.000 1.199 66 I CB 1.097 39.119 38.000 0.037 0.000 1.370 66 I HN 0.332 nan 8.210 nan 0.000 0.470 67 I N 6.533 127.120 120.570 0.029 0.000 2.472 67 I HA 0.252 4.422 4.170 -0.000 0.000 0.290 67 I C -0.446 175.742 176.117 0.118 0.000 1.016 67 I CA -0.438 60.864 61.300 0.004 0.000 1.348 67 I CB 0.829 38.757 38.000 -0.120 0.000 1.417 67 I HN 0.397 nan 8.210 nan 0.000 0.521 68 Y N 4.982 125.279 120.300 -0.004 0.000 2.513 68 Y HA 0.524 5.074 4.550 -0.000 0.000 0.340 68 Y C -1.387 174.535 175.900 0.036 0.000 1.055 68 Y CA -0.805 57.301 58.100 0.011 0.000 1.020 68 Y CB 1.693 40.152 38.460 -0.002 0.000 1.301 68 Y HN 0.615 nan 8.280 nan 0.000 0.453 69 D N 3.908 123.703 120.400 -1.007 0.000 2.886 69 D HA 0.092 4.732 4.640 -0.000 0.000 0.216 69 D C -0.434 175.414 176.300 -0.753 0.000 1.256 69 D CA -0.302 53.318 54.000 -0.634 0.000 0.844 69 D CB 2.937 43.632 40.800 -0.174 0.000 1.669 69 D HN 0.576 nan 8.370 nan 0.000 0.513 70 V N 4.233 123.930 119.914 -0.362 0.000 2.759 70 V HA 0.005 4.125 4.120 -0.000 0.000 0.256 70 V C 0.616 176.722 176.094 0.020 0.000 1.080 70 V CA 1.025 63.267 62.300 -0.097 0.000 1.101 70 V CB -0.441 31.438 31.823 0.093 0.000 0.698 70 V HN 0.421 nan 8.190 nan 0.000 0.477 71 F N 3.018 122.902 119.950 -0.110 0.000 2.375 71 F HA 0.461 4.988 4.527 -0.000 0.000 0.362 71 F C -1.034 174.719 175.800 -0.077 0.000 1.129 71 F CA -2.711 55.252 58.000 -0.062 0.000 1.154 71 F CB 1.439 40.422 39.000 -0.028 0.000 1.205 71 F HN 0.073 nan 8.300 nan 0.000 0.513 72 P HA -0.154 nan 4.420 nan 0.000 0.220 72 P C 1.151 178.323 177.300 -0.212 0.000 1.152 72 P CA 1.128 64.086 63.100 -0.236 0.000 0.812 72 P CB 0.272 31.847 31.700 -0.209 0.000 0.792 73 D N 1.071 121.235 120.400 -0.394 0.000 2.133 73 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 73 D C 2.002 178.307 176.300 0.008 0.000 0.997 73 D CA 1.708 55.578 54.000 -0.217 0.000 0.840 73 D CB -0.729 39.858 40.800 -0.354 0.000 0.947 73 D HN 0.038 nan 8.370 nan 0.000 0.452 74 A N -0.615 122.289 122.820 0.140 0.000 2.076 74 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 74 A C 2.494 180.197 177.584 0.198 0.000 1.160 74 A CA 1.529 53.703 52.037 0.228 0.000 0.653 74 A CB -0.837 18.341 19.000 0.296 0.000 0.801 74 A HN 0.516 nan 8.150 nan 0.000 0.455 75 C N -1.404 117.970 119.300 0.124 0.000 2.485 75 C HA 0.183 4.643 4.460 -0.000 0.000 0.278 75 C C 3.226 178.325 174.990 0.183 0.000 1.356 75 C CA 0.983 60.105 59.018 0.174 0.000 1.747 75 C CB -0.833 26.941 27.740 0.056 0.000 2.001 75 C HN 0.764 nan 8.230 nan 0.000 0.501 76 K N 1.287 121.734 120.400 0.078 0.000 2.127 76 K HA -0.306 4.014 4.320 -0.000 0.000 0.212 76 K C 1.872 178.481 176.600 0.015 0.000 1.050 76 K CA 2.510 58.818 56.287 0.034 0.000 0.929 76 K CB -1.385 31.116 32.500 0.001 0.000 0.715 76 K HN 0.601 nan 8.250 nan 0.000 0.457 77 E N -0.880 119.302 120.200 -0.030 0.000 2.153 77 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 77 E C 1.868 178.298 176.600 -0.283 0.000 0.988 77 E CA 1.479 57.761 56.400 -0.197 0.000 0.811 77 E CB -0.538 28.953 29.700 -0.348 0.000 0.746 77 E HN 0.773 nan 8.360 nan 0.000 0.466 78 F N 0.159 120.101 119.950 -0.013 0.000 2.387 78 F HA 0.213 4.740 4.527 -0.000 0.000 0.294 78 F C 2.707 178.506 175.800 -0.003 0.000 1.093 78 F CA 1.049 59.042 58.000 -0.012 0.000 1.420 78 F CB -0.217 38.771 39.000 -0.019 0.000 1.086 78 F HN 0.170 nan 8.300 nan 0.000 0.531 79 Q N 0.538 120.435 119.800 0.162 0.000 2.226 79 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 79 Q C 1.063 177.093 176.000 0.049 0.000 0.975 79 Q CA 1.753 57.612 55.803 0.092 0.000 0.866 79 Q CB -0.024 28.754 28.738 0.066 0.000 0.915 79 Q HN 0.312 nan 8.270 nan 0.000 0.440 80 D N -0.212 120.200 120.400 0.019 0.000 2.194 80 D HA -0.049 4.591 4.640 -0.000 0.000 0.204 80 D C 1.387 177.682 176.300 -0.007 0.000 0.964 80 D CA 1.142 55.138 54.000 -0.007 0.000 0.846 80 D CB -0.161 40.616 40.800 -0.038 0.000 0.962 80 D HN 0.336 nan 8.370 nan 0.000 0.490 81 A N -0.285 122.531 122.820 -0.008 0.000 2.209 81 A HA 0.385 4.705 4.320 -0.000 0.000 0.212 81 A C 1.830 179.437 177.584 0.039 0.000 1.158 81 A CA 1.339 53.377 52.037 0.003 0.000 0.742 81 A CB -0.274 18.722 19.000 -0.007 0.000 0.790 81 A HN 0.296 nan 8.150 nan 0.000 0.472 82 G N -1.290 107.541 108.800 0.051 0.000 2.184 82 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.206 82 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.206 82 G C -0.174 174.767 174.900 0.069 0.000 0.995 82 G CA 0.080 45.210 45.100 0.051 0.000 0.651 82 G HN 0.444 nan 8.290 nan 0.000 0.511 83 E N 0.507 120.768 120.200 0.102 0.000 2.349 83 E HA 0.397 4.747 4.350 -0.000 0.000 0.262 83 E C 0.140 176.794 176.600 0.090 0.000 1.088 83 E CA -0.418 56.048 56.400 0.109 0.000 0.899 83 E CB 0.924 30.721 29.700 0.162 0.000 1.044 83 E HN 0.482 nan 8.360 nan 0.000 0.420 84 Q N 1.122 120.964 119.800 0.071 0.000 2.303 84 Q HA 0.316 4.656 4.340 -0.000 0.000 0.257 84 Q C -1.031 175.007 176.000 0.064 0.000 0.941 84 Q CA -0.527 55.313 55.803 0.061 0.000 0.931 84 Q CB 1.099 29.866 28.738 0.049 0.000 1.215 84 Q HN 0.228 nan 8.270 nan 0.000 0.437 85 V N 4.925 124.881 119.914 0.069 0.000 2.481 85 V HA 0.426 4.546 4.120 -0.000 0.000 0.286 85 V C 0.267 176.415 176.094 0.090 0.000 1.042 85 V CA -0.534 61.814 62.300 0.079 0.000 0.928 85 V CB 1.127 32.993 31.823 0.072 0.000 0.986 85 V HN 0.658 nan 8.190 nan 0.000 0.462 86 V N 1.696 121.691 119.914 0.135 0.000 3.166 86 V HA 0.665 4.785 4.120 -0.000 0.000 0.317 86 V C 0.855 177.081 176.094 0.219 0.000 1.136 86 V CA 0.132 62.507 62.300 0.126 0.000 1.035 86 V CB 1.874 33.739 31.823 0.070 0.000 1.110 86 V HN 0.848 nan 8.190 nan 0.000 0.450 87 S N -0.228 115.547 115.700 0.125 0.000 2.548 87 S HA 0.333 4.803 4.470 -0.000 0.000 0.215 87 S C 0.626 175.258 174.600 0.052 0.000 0.976 87 S CA 0.390 58.680 58.200 0.151 0.000 0.908 87 S CB -0.765 62.475 63.200 0.067 0.000 0.781 87 S HN 2.013 nan 8.310 nan 0.000 0.519 88 S N -0.938 114.576 115.700 -0.310 0.000 2.595 88 S HA 0.525 4.995 4.470 -0.000 0.000 0.270 88 S C -3.026 171.036 174.600 -0.896 0.000 1.145 88 S CA -1.059 56.640 58.200 -0.835 0.000 0.825 88 S CB 0.965 63.954 63.200 -0.352 0.000 1.107 88 S HN -0.072 nan 8.310 nan 0.000 0.461 89 P HA -0.043 nan 4.420 nan 0.000 0.215 89 P C 1.753 178.887 177.300 -0.277 0.000 1.157 89 P CA 2.459 65.291 63.100 -0.448 0.000 0.868 89 P CB -0.306 31.187 31.700 -0.344 0.000 0.788 90 A N -0.034 122.646 122.820 -0.233 0.000 1.927 90 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 90 A C 1.936 179.446 177.584 -0.123 0.000 1.185 90 A CA 2.491 54.440 52.037 -0.147 0.000 0.639 90 A CB -1.631 17.300 19.000 -0.115 0.000 0.820 90 A HN 0.127 nan 8.150 nan 0.000 0.451 91 D N -0.904 119.412 120.400 -0.140 0.000 2.269 91 D HA -0.007 4.632 4.640 -0.000 0.000 0.208 91 D C 1.934 178.192 176.300 -0.070 0.000 0.963 91 D CA 0.899 54.846 54.000 -0.089 0.000 0.864 91 D CB -0.149 40.607 40.800 -0.074 0.000 0.936 91 D HN 0.244 nan 8.370 nan 0.000 0.505 92 V N 1.043 120.900 119.914 -0.095 0.000 2.307 92 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 92 V C 2.490 178.548 176.094 -0.059 0.000 1.045 92 V CA 1.723 63.989 62.300 -0.058 0.000 1.024 92 V CB -0.795 30.994 31.823 -0.057 0.000 0.651 92 V HN 0.192 nan 8.190 nan 0.000 0.449 93 A N -0.454 122.315 122.820 -0.084 0.000 1.978 93 A HA -0.292 4.028 4.320 -0.000 0.000 0.220 93 A C 2.259 179.816 177.584 -0.044 0.000 1.170 93 A CA 2.035 54.031 52.037 -0.068 0.000 0.636 93 A CB -0.562 18.390 19.000 -0.079 0.000 0.810 93 A HN 0.636 nan 8.150 nan 0.000 0.448 94 E N -0.423 119.751 120.200 -0.043 0.000 2.204 94 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 94 E C 1.490 178.079 176.600 -0.018 0.000 0.990 94 E CA 1.247 57.630 56.400 -0.029 0.000 0.821 94 E CB -0.002 29.680 29.700 -0.030 0.000 0.750 94 E HN 0.640 nan 8.360 nan 0.000 0.477 95 K N -1.105 119.285 120.400 -0.017 0.000 2.391 95 K HA 0.260 4.580 4.320 -0.000 0.000 0.197 95 K C -0.213 176.386 176.600 -0.003 0.000 1.087 95 K CA 0.157 56.440 56.287 -0.005 0.000 1.012 95 K CB 1.560 34.061 32.500 0.001 0.000 0.925 95 K HN -0.072 nan 8.250 nan 0.000 0.547 96 A N 2.127 124.940 122.820 -0.012 0.000 2.318 96 A HA 0.221 4.541 4.320 -0.000 0.000 0.317 96 A C -0.018 177.554 177.584 -0.020 0.000 1.159 96 A CA -0.649 51.380 52.037 -0.012 0.000 0.799 96 A CB 0.784 19.773 19.000 -0.018 0.000 1.194 96 A HN 0.198 nan 8.150 nan 0.000 0.479 97 D N 1.924 122.315 120.400 -0.014 0.000 2.224 97 D HA -0.069 4.571 4.640 -0.000 0.000 0.205 97 D C 0.627 176.909 176.300 -0.031 0.000 0.965 97 D CA 0.997 54.987 54.000 -0.017 0.000 0.852 97 D CB 0.103 40.898 40.800 -0.008 0.000 0.947 97 D HN 0.589 nan 8.370 nan 0.000 0.494 98 R N 0.150 120.621 120.500 -0.048 0.000 2.564 98 R HA 0.593 4.933 4.340 -0.000 0.000 0.284 98 R C -1.225 175.017 176.300 -0.096 0.000 1.031 98 R CA -0.751 55.305 56.100 -0.075 0.000 0.904 98 R CB 1.224 31.466 30.300 -0.096 0.000 1.199 98 R HN 0.008 nan 8.270 nan 0.000 0.443 99 I N 3.876 124.383 120.570 -0.106 0.000 2.646 99 I HA 0.529 4.699 4.170 -0.000 0.000 0.299 99 I C -0.084 175.921 176.117 -0.187 0.000 1.036 99 I CA -1.394 59.826 61.300 -0.134 0.000 1.074 99 I CB 2.337 40.261 38.000 -0.127 0.000 1.258 99 I HN 0.525 nan 8.210 nan 0.000 0.430 100 I N 3.183 123.577 120.570 -0.293 0.000 2.569 100 I HA 0.376 4.546 4.170 -0.000 0.000 0.296 100 I C -0.411 175.403 176.117 -0.506 0.000 1.028 100 I CA -0.508 60.542 61.300 -0.417 0.000 1.082 100 I CB 2.491 40.146 38.000 -0.576 0.000 1.264 100 I HN 0.579 nan 8.210 nan 0.000 0.429 101 T N 2.892 117.264 114.554 -0.304 0.000 2.840 101 T HA 0.561 4.911 4.350 -0.000 0.000 0.287 101 T C -0.618 174.019 174.700 -0.105 0.000 0.991 101 T CA -0.654 61.340 62.100 -0.177 0.000 0.964 101 T CB 1.662 70.552 68.868 0.037 0.000 0.954 101 T HN 0.428 nan 8.240 nan 0.000 0.438 102 M N 4.921 124.472 119.600 -0.080 0.000 2.325 102 M HA 0.524 5.004 4.480 -0.000 0.000 0.305 102 M C -1.730 174.615 176.300 0.076 0.000 1.047 102 M CA -1.036 54.283 55.300 0.030 0.000 0.981 102 M CB -0.472 32.197 32.600 0.114 0.000 1.307 102 M HN 0.674 nan 8.290 nan 0.000 0.418 103 L N 3.381 124.648 121.223 0.072 0.000 2.313 103 L HA 0.643 4.983 4.340 -0.000 0.000 0.268 103 L C -1.560 175.347 176.870 0.062 0.000 1.010 103 L CA -2.023 52.864 54.840 0.078 0.000 0.814 103 L CB 1.020 43.138 42.059 0.098 0.000 1.304 103 L HN 0.304 nan 8.230 nan 0.000 0.441 104 P HA -0.056 nan 4.420 nan 0.000 0.213 104 P C 0.345 177.664 177.300 0.031 0.000 1.170 104 P CA 1.074 64.195 63.100 0.036 0.000 0.893 104 P CB 0.284 31.998 31.700 0.024 0.000 0.784 105 T N -4.081 110.493 114.554 0.033 0.000 2.645 105 T HA 0.311 4.661 4.350 -0.000 0.000 0.300 105 T C 1.093 175.810 174.700 0.028 0.000 1.210 105 T CA -0.183 61.931 62.100 0.023 0.000 1.034 105 T CB 0.393 69.268 68.868 0.011 0.000 1.537 105 T HN -0.295 nan 8.240 nan 0.000 0.492 106 S N 0.719 116.427 115.700 0.014 0.000 2.369 106 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 106 S C 1.992 176.602 174.600 0.018 0.000 1.043 106 S CA 1.990 60.195 58.200 0.007 0.000 1.074 106 S CB -0.718 62.477 63.200 -0.010 0.000 0.962 106 S HN 0.597 nan 8.310 nan 0.000 0.433 107 I N 2.299 122.881 120.570 0.019 0.000 2.248 107 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 107 I C 1.848 177.994 176.117 0.048 0.000 1.107 107 I CA 1.459 62.775 61.300 0.027 0.000 1.373 107 I CB -0.227 37.787 38.000 0.024 0.000 1.055 107 I HN 0.277 nan 8.210 nan 0.000 0.418 108 N N 1.309 120.043 118.700 0.058 0.000 2.106 108 N HA -0.151 4.588 4.740 -0.000 0.000 0.188 108 N C 1.930 177.512 175.510 0.119 0.000 1.029 108 N CA 1.611 54.710 53.050 0.082 0.000 0.848 108 N CB -0.404 38.130 38.487 0.077 0.000 1.007 108 N HN 0.491 nan 8.380 nan 0.000 0.423 109 A N 1.653 124.549 122.820 0.127 0.000 1.877 109 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 109 A C 2.360 180.062 177.584 0.198 0.000 1.186 109 A CA 0.885 53.047 52.037 0.210 0.000 0.620 109 A CB -0.732 18.342 19.000 0.123 0.000 0.822 109 A HN 0.141 nan 8.150 nan 0.000 0.443 110 I N -0.518 120.097 120.570 0.075 0.000 2.151 110 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 110 I C 2.569 178.740 176.117 0.089 0.000 1.080 110 I CA 1.927 63.254 61.300 0.046 0.000 1.339 110 I CB -0.194 37.809 38.000 0.006 0.000 1.039 110 I HN 0.357 nan 8.210 nan 0.000 0.409 111 E N 0.928 121.181 120.200 0.088 0.000 2.028 111 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 111 E C 2.198 178.851 176.600 0.089 0.000 0.988 111 E CA 1.610 58.057 56.400 0.078 0.000 0.799 111 E CB -0.377 29.364 29.700 0.069 0.000 0.755 111 E HN 0.394 nan 8.360 nan 0.000 0.447 112 A N -0.705 122.187 122.820 0.119 0.000 1.948 112 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 112 A C 2.045 179.610 177.584 -0.032 0.000 1.177 112 A CA 1.783 53.850 52.037 0.051 0.000 0.636 112 A CB -0.805 18.233 19.000 0.063 0.000 0.815 112 A HN 0.434 nan 8.150 nan 0.000 0.449 113 Y N 0.144 120.444 120.300 -0.000 0.000 2.190 113 Y HA -0.060 4.490 4.550 -0.000 0.000 0.290 113 Y C 2.979 178.864 175.900 -0.026 0.000 1.115 113 Y CA 1.430 59.523 58.100 -0.011 0.000 1.107 113 Y CB -0.102 38.351 38.460 -0.012 0.000 1.033 113 Y HN 0.366 nan 8.280 nan 0.000 0.502 114 S N -0.270 115.524 115.700 0.157 0.000 2.558 114 S HA 0.180 4.650 4.470 -0.000 0.000 0.217 114 S C 1.257 175.877 174.600 0.034 0.000 0.975 114 S CA 0.081 58.320 58.200 0.066 0.000 0.912 114 S CB -0.738 62.481 63.200 0.033 0.000 0.776 114 S HN 0.295 nan 8.310 nan 0.000 0.526 115 G N 0.841 109.661 108.800 0.033 0.000 2.690 115 G HA2 0.418 4.378 3.960 -0.000 0.000 0.239 115 G HA3 0.418 4.378 3.960 -0.000 0.000 0.239 115 G C 1.103 176.001 174.900 -0.003 0.000 1.233 115 G CA -0.224 44.884 45.100 0.014 0.000 0.847 115 G HN 0.409 nan 8.290 nan 0.000 0.588 116 A N 0.926 123.744 122.820 -0.004 0.000 1.948 116 A HA -0.021 4.299 4.320 -0.000 0.000 0.220 116 A C 2.023 179.592 177.584 -0.024 0.000 1.177 116 A CA 2.317 54.348 52.037 -0.010 0.000 0.636 116 A CB -0.786 18.211 19.000 -0.004 0.000 0.815 116 A HN 1.550 nan 8.150 nan 0.000 0.449 117 N N -0.140 118.537 118.700 -0.038 0.000 2.610 117 N HA 0.489 5.229 4.740 -0.000 0.000 0.309 117 N C 0.336 175.784 175.510 -0.104 0.000 1.536 117 N CA 0.412 53.421 53.050 -0.069 0.000 0.954 117 N CB 0.033 38.474 38.487 -0.076 0.000 1.310 117 N HN 0.712 nan 8.380 nan 0.000 0.502 118 G N -0.698 108.056 108.800 -0.075 0.000 2.547 118 G HA2 0.504 4.464 3.960 -0.000 0.000 0.291 118 G HA3 0.504 4.464 3.960 -0.000 0.000 0.291 118 G C 1.064 175.899 174.900 -0.109 0.000 1.211 118 G CA -0.405 44.642 45.100 -0.089 0.000 0.950 118 G HN 0.317 nan 8.290 nan 0.000 0.504 119 I N -0.410 120.069 120.570 -0.152 0.000 2.163 119 I HA -0.182 3.988 4.170 -0.000 0.000 0.243 119 I C 2.519 178.598 176.117 -0.063 0.000 1.085 119 I CA 1.049 62.253 61.300 -0.159 0.000 1.347 119 I CB -0.161 37.660 38.000 -0.299 0.000 1.044 119 I HN 0.304 nan 8.210 nan 0.000 0.408 120 L N 0.452 121.672 121.223 -0.004 0.000 2.450 120 L HA -0.157 4.183 4.340 -0.000 0.000 0.224 120 L C 2.342 179.212 176.870 -0.000 0.000 1.149 120 L CA 0.674 55.529 54.840 0.025 0.000 0.816 120 L CB -0.556 41.538 42.059 0.057 0.000 0.932 120 L HN 0.222 nan 8.230 nan 0.000 0.449 121 K N 0.683 121.072 120.400 -0.018 0.000 2.211 121 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 121 K C 1.171 177.756 176.600 -0.025 0.000 1.050 121 K CA 1.187 57.461 56.287 -0.022 0.000 0.945 121 K CB 0.056 32.536 32.500 -0.033 0.000 0.732 121 K HN 0.321 nan 8.250 nan 0.000 0.451 122 K N 0.390 120.770 120.400 -0.032 0.000 2.589 122 K HA 0.120 4.440 4.320 -0.000 0.000 0.198 122 K C -0.406 176.178 176.600 -0.026 0.000 1.114 122 K CA -0.144 56.125 56.287 -0.030 0.000 1.070 122 K CB 1.561 34.037 32.500 -0.039 0.000 0.860 122 K HN -0.144 nan 8.250 nan 0.000 0.536 123 V N 1.631 121.533 119.914 -0.019 0.000 2.740 123 V HA 0.045 4.165 4.120 -0.000 0.000 0.303 123 V C -0.222 175.870 176.094 -0.003 0.000 1.054 123 V CA 0.235 62.528 62.300 -0.010 0.000 1.106 123 V CB 0.947 32.776 31.823 0.010 0.000 0.957 123 V HN -0.001 nan 8.190 nan 0.000 0.486 124 K N 3.850 124.248 120.400 -0.003 0.000 2.095 124 K HA 0.616 4.936 4.320 -0.000 0.000 0.252 124 K C 0.323 176.926 176.600 0.004 0.000 0.977 124 K CA -0.080 56.206 56.287 -0.001 0.000 0.900 124 K CB 1.408 33.906 32.500 -0.004 0.000 1.060 124 K HN 1.216 nan 8.250 nan 0.000 0.449 125 K N -0.065 120.338 120.400 0.004 0.000 2.569 125 K HA 0.221 4.541 4.320 -0.000 0.000 0.280 125 K C 1.348 177.951 176.600 0.006 0.000 0.984 125 K CA 0.764 57.055 56.287 0.006 0.000 1.064 125 K CB -1.381 31.121 32.500 0.004 0.000 0.866 125 K HN 1.658 nan 8.250 nan 0.000 0.492 126 G N 1.095 109.900 108.800 0.009 0.000 2.166 126 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 126 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 126 G C 0.540 175.442 174.900 0.004 0.000 0.986 126 G CA 0.657 45.761 45.100 0.007 0.000 0.683 126 G HN 1.247 nan 8.290 nan 0.000 0.527 127 S N -0.648 115.056 115.700 0.008 0.000 2.579 127 S HA 0.486 4.956 4.470 -0.000 0.000 0.275 127 S C 0.141 174.743 174.600 0.003 0.000 1.345 127 S CA -0.207 57.993 58.200 0.002 0.000 1.031 127 S CB 1.579 64.782 63.200 0.005 0.000 0.892 127 S HN 0.727 nan 8.310 nan 0.000 0.529 128 L N 4.229 125.440 121.223 -0.020 0.000 2.276 128 L HA 0.498 4.838 4.340 -0.000 0.000 0.286 128 L C -1.207 175.636 176.870 -0.044 0.000 1.024 128 L CA -0.048 54.770 54.840 -0.037 0.000 0.826 128 L CB 0.068 42.083 42.059 -0.072 0.000 1.211 128 L HN 0.531 nan 8.230 nan 0.000 0.422 129 L N 6.560 127.780 121.223 -0.005 0.000 2.296 129 L HA 0.544 4.884 4.340 -0.000 0.000 0.286 129 L C -0.535 176.254 176.870 -0.135 0.000 1.023 129 L CA -0.436 54.417 54.840 0.021 0.000 0.812 129 L CB 1.569 43.778 42.059 0.250 0.000 1.223 129 L HN 0.511 nan 8.230 nan 0.000 0.421 130 I N 2.396 122.863 120.570 -0.172 0.000 2.418 130 I HA 0.204 4.374 4.170 -0.000 0.000 0.287 130 I C -0.788 175.208 176.117 -0.202 0.000 1.008 130 I CA -0.377 60.745 61.300 -0.296 0.000 1.104 130 I CB 2.215 40.062 38.000 -0.256 0.000 1.264 130 I HN 0.525 nan 8.210 nan 0.000 0.438 131 D N 3.930 124.164 120.400 -0.277 0.000 2.412 131 D HA 0.250 4.890 4.640 -0.000 0.000 0.224 131 D C 0.207 176.482 176.300 -0.042 0.000 1.093 131 D CA -0.083 53.894 54.000 -0.039 0.000 0.850 131 D CB 1.275 42.153 40.800 0.131 0.000 1.046 131 D HN 0.301 nan 8.370 nan 0.000 0.507 132 S N 1.390 117.085 115.700 -0.008 0.000 2.597 132 S HA 0.107 4.577 4.470 -0.000 0.000 0.224 132 S C 0.316 174.929 174.600 0.022 0.000 0.955 132 S CA -0.480 57.743 58.200 0.039 0.000 0.933 132 S CB 0.070 63.346 63.200 0.126 0.000 0.788 132 S HN 0.468 nan 8.310 nan 0.000 0.488 133 S N 2.046 117.765 115.700 0.033 0.000 2.576 133 S HA 0.142 4.612 4.470 -0.000 0.000 0.272 133 S C 0.391 175.000 174.600 0.015 0.000 1.352 133 S CA -0.068 58.153 58.200 0.035 0.000 1.021 133 S CB 0.564 63.801 63.200 0.062 0.000 0.887 133 S HN 0.236 nan 8.310 nan 0.000 0.542 134 T N 3.152 117.708 114.554 0.003 0.000 2.762 134 T HA 0.542 4.892 4.350 -0.000 0.000 0.303 134 T C 0.197 174.893 174.700 -0.007 0.000 0.977 134 T CA -0.387 61.703 62.100 -0.016 0.000 0.961 134 T CB -0.678 68.169 68.868 -0.036 0.000 0.944 134 T HN 0.562 nan 8.240 nan 0.000 0.481 135 I N -0.596 119.971 120.570 -0.006 0.000 3.343 135 I HA 0.693 4.863 4.170 -0.000 0.000 0.315 135 I C -0.847 175.258 176.117 -0.021 0.000 1.153 135 I CA -1.409 59.886 61.300 -0.008 0.000 0.952 135 I CB 1.802 39.805 38.000 0.006 0.000 1.287 135 I HN 0.184 nan 8.210 nan 0.000 0.472 136 D N 2.866 123.250 120.400 -0.027 0.000 2.487 136 D HA 0.162 4.802 4.640 -0.000 0.000 0.243 136 D C -1.825 174.455 176.300 -0.033 0.000 1.154 136 D CA -1.628 52.351 54.000 -0.035 0.000 0.876 136 D CB 1.378 42.156 40.800 -0.037 0.000 1.161 136 D HN 0.276 nan 8.370 nan 0.000 0.478 137 P HA -0.176 nan 4.420 nan 0.000 0.215 137 P C 1.021 178.297 177.300 -0.040 0.000 1.157 137 P CA 2.170 65.252 63.100 -0.029 0.000 0.874 137 P CB -0.016 31.664 31.700 -0.033 0.000 0.790 138 A N -0.674 122.119 122.820 -0.045 0.000 1.948 138 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 138 A C 2.368 179.906 177.584 -0.076 0.000 1.177 138 A CA 2.178 54.182 52.037 -0.054 0.000 0.636 138 A CB -1.800 17.172 19.000 -0.046 0.000 0.815 138 A HN 0.086 nan 8.150 nan 0.000 0.449 139 V N -0.604 119.263 119.914 -0.078 0.000 2.453 139 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 139 V C 2.745 178.733 176.094 -0.178 0.000 1.048 139 V CA 2.085 64.319 62.300 -0.111 0.000 1.049 139 V CB -0.642 31.129 31.823 -0.086 0.000 0.672 139 V HN 0.568 nan 8.190 nan 0.000 0.457 140 S N -0.203 115.421 115.700 -0.127 0.000 2.359 140 S HA -0.232 4.238 4.470 -0.000 0.000 0.224 140 S C 1.994 176.439 174.600 -0.258 0.000 1.035 140 S CA 1.628 59.741 58.200 -0.145 0.000 1.018 140 S CB -0.255 62.993 63.200 0.079 0.000 0.876 140 S HN 0.603 nan 8.310 nan 0.000 0.448 141 K N 0.965 121.280 120.400 -0.141 0.000 2.026 141 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 141 K C 2.146 178.629 176.600 -0.195 0.000 1.048 141 K CA 1.386 57.594 56.287 -0.132 0.000 0.929 141 K CB -0.260 32.196 32.500 -0.074 0.000 0.713 141 K HN 0.421 nan 8.250 nan 0.000 0.439 142 E N 1.081 121.166 120.200 -0.192 0.000 2.058 142 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 142 E C 2.095 178.531 176.600 -0.273 0.000 0.997 142 E CA 1.129 57.417 56.400 -0.186 0.000 0.801 142 E CB -0.158 29.454 29.700 -0.146 0.000 0.746 142 E HN 0.195 nan 8.360 nan 0.000 0.450 143 L N 0.426 121.386 121.223 -0.439 0.000 2.046 143 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 143 L C 2.572 179.041 176.870 -0.668 0.000 1.077 143 L CA 1.057 55.514 54.840 -0.639 0.000 0.747 143 L CB -0.526 40.897 42.059 -1.061 0.000 0.896 143 L HN 0.157 nan 8.230 nan 0.000 0.432 144 A N 0.167 122.543 122.820 -0.740 0.000 1.908 144 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 144 A C 2.352 179.840 177.584 -0.161 0.000 1.181 144 A CA 1.922 53.737 52.037 -0.370 0.000 0.627 144 A CB -0.425 18.488 19.000 -0.145 0.000 0.818 144 A HN 0.343 nan 8.150 nan 0.000 0.445 145 K N -0.644 119.663 120.400 -0.155 0.000 2.057 145 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 145 K C 1.867 178.419 176.600 -0.080 0.000 1.049 145 K CA 1.374 57.607 56.287 -0.090 0.000 0.931 145 K CB -0.134 32.316 32.500 -0.083 0.000 0.714 145 K HN 0.438 nan 8.250 nan 0.000 0.440 146 E N 0.520 120.652 120.200 -0.114 0.000 2.152 146 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 146 E C 2.161 178.736 176.600 -0.041 0.000 0.983 146 E CA 0.666 57.021 56.400 -0.076 0.000 0.818 146 E CB -0.168 29.479 29.700 -0.088 0.000 0.758 146 E HN 0.058 nan 8.360 nan 0.000 0.467 147 V N 1.686 121.571 119.914 -0.049 0.000 2.323 147 V HA -0.215 3.905 4.120 -0.000 0.000 0.244 147 V C 2.702 178.818 176.094 0.036 0.000 1.041 147 V CA 2.361 64.680 62.300 0.031 0.000 1.025 147 V CB -0.823 31.061 31.823 0.102 0.000 0.656 147 V HN 0.400 nan 8.190 nan 0.000 0.451 148 E N -0.022 120.191 120.200 0.021 0.000 2.153 148 E HA -0.293 4.057 4.350 -0.000 0.000 0.194 148 E C 2.128 178.734 176.600 0.011 0.000 0.988 148 E CA 1.607 58.021 56.400 0.023 0.000 0.811 148 E CB -0.555 29.157 29.700 0.019 0.000 0.746 148 E HN 0.638 nan 8.360 nan 0.000 0.466 149 K N -0.927 119.472 120.400 -0.001 0.000 2.103 149 K HA -0.039 4.281 4.320 -0.000 0.000 0.207 149 K C 1.952 178.554 176.600 0.004 0.000 1.048 149 K CA 1.514 57.800 56.287 -0.003 0.000 0.930 149 K CB -0.087 32.407 32.500 -0.010 0.000 0.716 149 K HN 0.311 nan 8.250 nan 0.000 0.444 150 M N -0.435 119.171 119.600 0.010 0.000 2.561 150 M HA 0.068 4.548 4.480 -0.000 0.000 0.238 150 M C 0.728 177.039 176.300 0.017 0.000 1.131 150 M CA 0.585 55.893 55.300 0.014 0.000 1.046 150 M CB 0.072 32.685 32.600 0.021 0.000 1.532 150 M HN 0.375 nan 8.290 nan 0.000 0.497 151 G N 1.316 110.127 108.800 0.019 0.000 2.198 151 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.257 151 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.257 151 G C 0.127 175.042 174.900 0.025 0.000 1.042 151 G CA 0.328 45.440 45.100 0.019 0.000 0.791 151 G HN 0.746 nan 8.290 nan 0.000 0.502 152 A N -1.477 121.366 122.820 0.038 0.000 2.389 152 A HA 0.971 5.291 4.320 -0.000 0.000 0.293 152 A C -0.147 177.477 177.584 0.066 0.000 1.186 152 A CA -0.233 51.833 52.037 0.049 0.000 0.828 152 A CB 1.922 20.960 19.000 0.063 0.000 1.369 152 A HN 1.246 nan 8.150 nan 0.000 0.446 153 V N 0.162 120.119 119.914 0.071 0.000 2.513 153 V HA 0.566 4.686 4.120 -0.000 0.000 0.299 153 V C -0.848 175.329 176.094 0.138 0.000 1.035 153 V CA -0.295 62.057 62.300 0.087 0.000 0.889 153 V CB 1.252 33.100 31.823 0.043 0.000 0.988 153 V HN 0.758 nan 8.190 nan 0.000 0.440 154 F N 5.044 124.999 119.950 0.008 0.000 2.522 154 F HA 0.842 5.370 4.527 0.000 0.000 0.324 154 F C -0.441 175.359 175.800 0.001 0.000 1.077 154 F CA -0.779 57.222 58.000 0.002 0.000 0.944 154 F CB 1.840 40.822 39.000 -0.030 0.000 1.175 154 F HN 0.379 nan 8.300 nan 0.000 0.468 155 M N 5.879 124.953 119.600 -0.877 0.000 2.277 155 M HA 0.211 4.691 4.480 -0.000 0.000 0.282 155 M C -1.675 174.143 176.300 -0.802 0.000 1.074 155 M CA -0.921 54.047 55.300 -0.554 0.000 0.954 155 M CB 2.088 34.542 32.600 -0.243 0.000 1.672 155 M HN 0.572 nan 8.290 nan 0.000 0.471 156 D N 2.386 122.556 120.400 -0.383 0.000 2.351 156 D HA 0.411 5.051 4.640 -0.000 0.000 0.251 156 D C -0.354 175.890 176.300 -0.093 0.000 1.137 156 D CA -0.362 53.531 54.000 -0.179 0.000 0.879 156 D CB 1.688 42.515 40.800 0.047 0.000 1.181 156 D HN 0.688 nan 8.370 nan 0.000 0.448 157 A N 3.294 126.087 122.820 -0.045 0.000 3.415 157 A HA 0.349 4.669 4.320 -0.000 0.000 0.244 157 A C -2.644 175.021 177.584 0.135 0.000 0.988 157 A CA -1.026 51.060 52.037 0.082 0.000 0.991 157 A CB 0.534 19.590 19.000 0.093 0.000 1.240 157 A HN 0.451 nan 8.150 nan 0.000 0.541 158 P HA 0.323 nan 4.420 nan 0.000 0.271 158 P C 0.069 177.285 177.300 -0.141 0.000 1.233 158 P CA 0.248 63.320 63.100 -0.047 0.000 0.789 158 P CB 1.219 32.881 31.700 -0.063 0.000 0.951 159 V N -2.343 117.425 119.914 -0.244 0.000 2.680 159 V HA 0.647 4.767 4.120 -0.000 0.000 0.309 159 V C -0.193 175.699 176.094 -0.337 0.000 1.052 159 V CA -0.727 61.326 62.300 -0.413 0.000 0.908 159 V CB 1.701 33.188 31.823 -0.560 0.000 1.001 159 V HN 0.435 nan 8.190 nan 0.000 0.431 160 S N 2.012 117.509 115.700 -0.338 0.000 2.509 160 S HA 0.937 5.407 4.470 -0.000 0.000 0.297 160 S C 0.210 174.638 174.600 -0.287 0.000 1.118 160 S CA 0.404 58.409 58.200 -0.326 0.000 1.074 160 S CB 1.142 64.166 63.200 -0.293 0.000 1.038 160 S HN 2.337 nan 8.310 nan 0.000 0.498 161 G N 1.236 109.864 108.800 -0.288 0.000 2.697 161 G HA2 0.263 4.223 3.960 -0.000 0.000 0.686 161 G HA3 0.263 4.223 3.960 -0.000 0.000 0.686 161 G C -0.136 174.673 174.900 -0.151 0.000 1.179 161 G CA -0.524 44.469 45.100 -0.178 0.000 0.765 161 G HN 1.002 nan 8.290 nan 0.000 0.649 162 G N -1.174 107.596 108.800 -0.050 0.000 2.782 162 G HA2 0.685 4.645 3.960 -0.000 0.000 0.201 162 G HA3 0.685 4.645 3.960 -0.000 0.000 0.201 162 G C 1.488 176.421 174.900 0.056 0.000 1.374 162 G CA 0.667 45.781 45.100 0.022 0.000 1.039 162 G HN 1.525 nan 8.290 nan 0.000 0.576 163 V N 1.082 121.057 119.914 0.102 0.000 2.392 163 V HA -0.100 4.020 4.120 -0.000 0.000 0.249 163 V C 3.047 179.189 176.094 0.081 0.000 1.059 163 V CA 2.379 64.734 62.300 0.092 0.000 1.051 163 V CB -1.340 30.546 31.823 0.105 0.000 0.658 163 V HN 0.753 nan 8.190 nan 0.000 0.455 164 G N -0.097 108.758 108.800 0.092 0.000 2.453 164 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.215 164 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.215 164 G C 1.794 176.735 174.900 0.069 0.000 1.201 164 G CA 1.112 46.262 45.100 0.084 0.000 0.784 164 G HN 0.628 nan 8.290 nan 0.000 0.545 165 A N 1.206 124.062 122.820 0.060 0.000 1.940 165 A HA 0.164 4.484 4.320 -0.000 0.000 0.219 165 A C 2.827 180.434 177.584 0.039 0.000 1.176 165 A CA 2.451 54.513 52.037 0.041 0.000 0.631 165 A CB -0.870 18.135 19.000 0.007 0.000 0.814 165 A HN 0.906 nan 8.150 nan 0.000 0.446 166 A N -0.169 122.673 122.820 0.036 0.000 1.892 166 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 166 A C 2.280 179.909 177.584 0.075 0.000 1.188 166 A CA 1.876 53.944 52.037 0.052 0.000 0.631 166 A CB -0.493 18.541 19.000 0.057 0.000 0.822 166 A HN 0.586 nan 8.150 nan 0.000 0.447 167 R N -0.178 120.364 120.500 0.070 0.000 2.062 167 R HA -0.095 4.245 4.340 -0.000 0.000 0.231 167 R C 2.735 179.079 176.300 0.075 0.000 1.136 167 R CA 1.727 57.869 56.100 0.070 0.000 0.948 167 R CB -0.460 29.876 30.300 0.060 0.000 0.845 167 R HN 0.718 nan 8.270 nan 0.000 0.430 168 S N -0.645 115.097 115.700 0.071 0.000 2.399 168 S HA -0.027 4.443 4.470 -0.000 0.000 0.231 168 S C 1.493 176.146 174.600 0.089 0.000 1.022 168 S CA 0.955 59.199 58.200 0.073 0.000 0.983 168 S CB -0.004 63.236 63.200 0.066 0.000 0.803 168 S HN 0.574 nan 8.310 nan 0.000 0.480 169 G N 1.284 110.140 108.800 0.093 0.000 2.140 169 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.211 169 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.211 169 G C 0.125 175.087 174.900 0.103 0.000 1.013 169 G CA 0.073 45.241 45.100 0.114 0.000 0.705 169 G HN 0.501 nan 8.290 nan 0.000 0.508 170 N N 0.183 118.928 118.700 0.075 0.000 2.279 170 N HA 0.227 4.967 4.740 -0.000 0.000 0.226 170 N C 1.007 176.532 175.510 0.025 0.000 1.126 170 N CA -0.005 53.081 53.050 0.060 0.000 0.846 170 N CB 0.281 38.801 38.487 0.056 0.000 1.050 170 N HN 0.521 nan 8.380 nan 0.000 0.502 171 L N 0.628 121.851 121.223 -0.001 0.000 2.483 171 L HA 0.097 4.437 4.340 -0.000 0.000 0.275 171 L C 0.775 177.578 176.870 -0.111 0.000 1.220 171 L CA 0.417 55.183 54.840 -0.124 0.000 0.833 171 L CB 0.198 42.091 42.059 -0.277 0.000 1.102 171 L HN -0.085 nan 8.230 nan 0.000 0.490 172 T N 1.832 116.274 114.554 -0.187 0.000 2.795 172 T HA 0.489 4.839 4.350 -0.000 0.000 0.282 172 T C -0.547 174.019 174.700 -0.224 0.000 0.980 172 T CA -0.210 61.826 62.100 -0.106 0.000 1.012 172 T CB 0.349 69.162 68.868 -0.091 0.000 0.936 172 T HN 0.095 nan 8.240 nan 0.000 0.457 173 F N 2.679 122.616 119.950 -0.021 0.000 2.415 173 F HA 0.521 5.048 4.527 -0.000 0.000 0.348 173 F C 0.444 176.241 175.800 -0.004 0.000 1.119 173 F CA -0.976 57.011 58.000 -0.022 0.000 1.069 173 F CB 1.294 40.283 39.000 -0.019 0.000 1.124 173 F HN 0.274 nan 8.300 nan 0.000 0.472 174 M N 4.615 124.287 119.600 0.120 0.000 2.066 174 M HA 0.475 4.955 4.480 -0.000 0.000 0.340 174 M C -1.239 175.107 176.300 0.077 0.000 1.053 174 M CA -0.540 54.797 55.300 0.062 0.000 0.983 174 M CB 1.346 33.930 32.600 -0.026 0.000 1.520 174 M HN 0.189 nan 8.290 nan 0.000 0.428 175 V N 2.325 122.302 119.914 0.104 0.000 2.495 175 V HA 0.889 5.009 4.120 -0.000 0.000 0.298 175 V C 0.290 176.395 176.094 0.017 0.000 1.031 175 V CA -0.745 61.631 62.300 0.127 0.000 0.871 175 V CB 1.604 33.609 31.823 0.302 0.000 0.988 175 V HN 0.948 nan 8.190 nan 0.000 0.432 176 G N 1.593 110.390 108.800 -0.005 0.000 2.524 176 G HA2 0.875 4.835 3.960 -0.000 0.000 0.310 176 G HA3 0.875 4.835 3.960 -0.000 0.000 0.310 176 G C -0.266 174.671 174.900 0.062 0.000 1.279 176 G CA -0.204 44.858 45.100 -0.062 0.000 0.974 176 G HN 1.373 nan 8.290 nan 0.000 0.484 177 G N -1.334 107.541 108.800 0.124 0.000 2.369 177 G HA2 0.477 4.437 3.960 -0.000 0.000 0.293 177 G HA3 0.477 4.437 3.960 -0.000 0.000 0.293 177 G C -0.431 174.619 174.900 0.249 0.000 1.301 177 G CA -0.034 45.171 45.100 0.176 0.000 0.913 177 G HN 1.861 nan 8.290 nan 0.000 0.540 178 V N -0.961 119.054 119.914 0.168 0.000 2.493 178 V HA 0.383 4.503 4.120 -0.000 0.000 0.292 178 V C 1.502 177.664 176.094 0.113 0.000 1.016 178 V CA 1.277 63.655 62.300 0.131 0.000 1.097 178 V CB 1.072 32.942 31.823 0.078 0.000 0.947 178 V HN 1.035 nan 8.190 nan 0.000 0.479 179 E N 3.400 123.626 120.200 0.042 0.000 2.160 179 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 179 E C 1.896 178.412 176.600 -0.141 0.000 0.991 179 E CA 1.792 58.043 56.400 -0.248 0.000 0.810 179 E CB -0.163 29.296 29.700 -0.402 0.000 0.742 179 E HN 0.984 nan 8.360 nan 0.000 0.466 180 D N 0.732 121.100 120.400 -0.054 0.000 2.149 180 D HA -0.190 4.450 4.640 -0.000 0.000 0.198 180 D C 1.693 177.992 176.300 -0.001 0.000 0.990 180 D CA 1.410 55.394 54.000 -0.027 0.000 0.839 180 D CB -0.504 40.288 40.800 -0.014 0.000 0.948 180 D HN 0.189 nan 8.370 nan 0.000 0.460 181 E N -1.013 119.197 120.200 0.017 0.000 2.427 181 E HA 0.041 4.391 4.350 -0.000 0.000 0.196 181 E C 1.624 178.231 176.600 0.013 0.000 1.028 181 E CA -0.110 56.296 56.400 0.011 0.000 0.864 181 E CB -0.460 29.250 29.700 0.017 0.000 0.813 181 E HN 0.754 nan 8.360 nan 0.000 0.514 182 F N 2.113 122.003 119.950 -0.098 0.000 2.134 182 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 182 F C 2.162 177.909 175.800 -0.088 0.000 1.097 182 F CA 1.376 59.320 58.000 -0.092 0.000 1.264 182 F CB -0.156 38.736 39.000 -0.180 0.000 1.001 182 F HN 0.026 nan 8.300 nan 0.000 0.479 183 A N 0.874 123.673 122.820 -0.035 0.000 1.873 183 A HA -0.211 4.108 4.320 -0.000 0.000 0.218 183 A C 2.485 179.939 177.584 -0.217 0.000 1.193 183 A CA 2.454 54.424 52.037 -0.111 0.000 0.629 183 A CB -1.739 17.252 19.000 -0.016 0.000 0.826 183 A HN 0.567 nan 8.150 nan 0.000 0.447 184 A N -0.398 122.327 122.820 -0.159 0.000 1.883 184 A HA 0.081 4.401 4.320 -0.000 0.000 0.217 184 A C 2.534 179.979 177.584 -0.232 0.000 1.186 184 A CA 2.570 54.514 52.037 -0.155 0.000 0.624 184 A CB -1.129 17.808 19.000 -0.106 0.000 0.822 184 A HN 1.241 nan 8.150 nan 0.000 0.444 185 A N -1.209 121.432 122.820 -0.299 0.000 1.969 185 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 185 A C 2.161 179.462 177.584 -0.472 0.000 1.169 185 A CA 1.726 53.547 52.037 -0.359 0.000 0.635 185 A CB -0.510 18.293 19.000 -0.328 0.000 0.810 185 A HN 0.679 nan 8.150 nan 0.000 0.445 186 Q N -0.798 118.630 119.800 -0.620 0.000 2.084 186 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 186 Q C 2.206 178.004 176.000 -0.337 0.000 0.978 186 Q CA 2.143 57.607 55.803 -0.565 0.000 0.844 186 Q CB -0.342 28.004 28.738 -0.653 0.000 0.898 186 Q HN 0.738 nan 8.270 nan 0.000 0.426 187 E N 0.706 120.749 120.200 -0.262 0.000 2.070 187 E HA -0.241 4.109 4.350 -0.000 0.000 0.197 187 E C 1.664 178.158 176.600 -0.176 0.000 1.004 187 E CA 1.602 57.906 56.400 -0.160 0.000 0.805 187 E CB -0.953 28.684 29.700 -0.105 0.000 0.744 187 E HN 0.405 nan 8.360 nan 0.000 0.451 188 L N -0.582 120.489 121.223 -0.252 0.000 2.068 188 L HA 0.159 4.499 4.340 -0.000 0.000 0.204 188 L C 2.568 179.225 176.870 -0.354 0.000 1.076 188 L CA 1.241 55.897 54.840 -0.308 0.000 0.753 188 L CB -0.062 41.794 42.059 -0.338 0.000 0.910 188 L HN 0.375 nan 8.230 nan 0.000 0.439 189 L N -0.639 120.306 121.223 -0.464 0.000 2.141 189 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 189 L C 2.430 179.029 176.870 -0.452 0.000 1.094 189 L CA 0.993 55.407 54.840 -0.711 0.000 0.763 189 L CB -1.238 40.167 42.059 -1.090 0.000 0.908 189 L HN 0.457 nan 8.230 nan 0.000 0.437 190 G N -0.986 107.638 108.800 -0.293 0.000 2.479 190 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 190 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 190 G C 1.555 176.352 174.900 -0.172 0.000 1.115 190 G CA 0.774 45.781 45.100 -0.155 0.000 0.757 190 G HN 0.403 nan 8.290 nan 0.000 0.560 191 C N 0.007 119.139 119.300 -0.280 0.000 2.435 191 C HA 0.139 4.599 4.460 -0.000 0.000 0.279 191 C C 2.802 177.730 174.990 -0.104 0.000 1.321 191 C CA 0.925 59.675 59.018 -0.446 0.000 1.752 191 C CB -0.562 26.981 27.740 -0.329 0.000 1.959 191 C HN 0.485 nan 8.230 nan 0.000 0.500 192 M N -0.459 119.157 119.600 0.026 0.000 2.492 192 M HA 0.217 4.697 4.480 -0.000 0.000 0.255 192 M C 0.867 177.340 176.300 0.289 0.000 1.139 192 M CA 0.452 55.871 55.300 0.199 0.000 1.096 192 M CB 0.228 33.018 32.600 0.317 0.000 1.360 192 M HN 0.433 nan 8.290 nan 0.000 0.480 193 G N -0.872 108.110 108.800 0.304 0.000 2.660 193 G HA2 0.417 4.377 3.960 -0.000 0.000 0.294 193 G HA3 0.417 4.377 3.960 -0.000 0.000 0.294 193 G C 0.112 175.120 174.900 0.181 0.000 1.369 193 G CA -0.434 44.856 45.100 0.316 0.000 0.912 193 G HN 0.133 nan 8.290 nan 0.000 0.479 194 S N -0.378 115.405 115.700 0.138 0.000 2.486 194 S HA 0.199 4.669 4.470 -0.000 0.000 0.220 194 S C 0.533 175.193 174.600 0.100 0.000 1.011 194 S CA 0.076 58.337 58.200 0.100 0.000 0.921 194 S CB 0.163 63.411 63.200 0.079 0.000 0.785 194 S HN 0.320 nan 8.310 nan 0.000 0.517 195 N N 0.868 119.642 118.700 0.122 0.000 2.346 195 N HA 0.543 5.283 4.740 -0.000 0.000 0.289 195 N C -1.977 173.647 175.510 0.190 0.000 1.027 195 N CA -0.330 52.793 53.050 0.123 0.000 0.864 195 N CB 2.307 40.841 38.487 0.079 0.000 1.370 195 N HN 0.040 nan 8.380 nan 0.000 0.481 196 V N 2.834 122.863 119.914 0.192 0.000 2.380 196 V HA 0.419 4.539 4.120 -0.000 0.000 0.286 196 V C -0.327 175.973 176.094 0.344 0.000 1.015 196 V CA -0.720 61.728 62.300 0.248 0.000 0.834 196 V CB 1.612 33.493 31.823 0.097 0.000 1.009 196 V HN 0.297 nan 8.190 nan 0.000 0.428 197 V N 4.838 124.925 119.914 0.289 0.000 2.459 197 V HA 0.386 4.506 4.120 -0.000 0.000 0.295 197 V C -0.622 175.583 176.094 0.186 0.000 1.029 197 V CA -0.941 61.475 62.300 0.192 0.000 0.874 197 V CB 1.789 33.660 31.823 0.080 0.000 0.985 197 V HN 0.747 nan 8.190 nan 0.000 0.438 198 Y N 3.317 123.505 120.300 -0.187 0.000 2.359 198 Y HA 0.236 4.786 4.550 -0.000 0.000 0.334 198 Y C 0.924 176.736 175.900 -0.147 0.000 1.058 198 Y CA -0.300 57.626 58.100 -0.291 0.000 1.244 198 Y CB 1.086 39.091 38.460 -0.759 0.000 1.187 198 Y HN 0.730 nan 8.280 nan 0.000 0.510 199 C N 3.964 122.873 119.300 -0.652 0.000 2.865 199 C HA 0.635 5.095 4.460 -0.000 0.000 0.280 199 C C 1.090 175.729 174.990 -0.585 0.000 1.255 199 C CA 0.621 59.360 59.018 -0.466 0.000 1.705 199 C CB -0.973 26.611 27.740 -0.260 0.000 2.080 199 C HN 1.215 nan 8.230 nan 0.000 0.591 200 G N 0.294 108.425 108.800 -1.115 0.000 2.250 200 G HA2 0.386 4.346 3.960 -0.000 0.000 0.252 200 G HA3 0.386 4.346 3.960 -0.000 0.000 0.252 200 G C -0.480 174.194 174.900 -0.377 0.000 1.325 200 G CA -0.142 44.591 45.100 -0.612 0.000 1.091 200 G HN 0.617 nan 8.290 nan 0.000 0.476 201 A N -0.752 122.000 122.820 -0.114 0.000 2.346 201 A HA 0.623 4.943 4.320 -0.000 0.000 0.255 201 A C 1.057 178.631 177.584 -0.017 0.000 1.113 201 A CA 0.543 52.574 52.037 -0.010 0.000 0.798 201 A CB 0.061 19.067 19.000 0.010 0.000 1.073 201 A HN 1.858 nan 8.150 nan 0.000 0.502 202 V N 0.786 120.727 119.914 0.044 0.000 2.557 202 V HA 0.375 4.495 4.120 -0.000 0.000 0.301 202 V C 1.573 177.690 176.094 0.037 0.000 1.026 202 V CA 1.940 64.287 62.300 0.078 0.000 1.137 202 V CB -0.213 31.694 31.823 0.140 0.000 0.917 202 V HN 1.895 nan 8.190 nan 0.000 0.484 203 G N 3.868 112.689 108.800 0.035 0.000 2.278 203 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.210 203 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.210 203 G C 0.946 175.827 174.900 -0.032 0.000 1.000 203 G CA 0.650 45.752 45.100 0.004 0.000 0.635 203 G HN 0.969 nan 8.290 nan 0.000 0.495 204 T N -0.517 114.000 114.554 -0.061 0.000 2.915 204 T HA 0.223 4.573 4.350 -0.000 0.000 0.269 204 T C 2.430 177.073 174.700 -0.096 0.000 1.071 204 T CA 1.889 63.931 62.100 -0.097 0.000 1.132 204 T CB -0.519 68.253 68.868 -0.160 0.000 0.878 204 T HN 1.212 nan 8.240 nan 0.000 0.479 205 G N 1.261 110.014 108.800 -0.079 0.000 2.404 205 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.215 205 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.215 205 G C 1.740 176.607 174.900 -0.056 0.000 1.174 205 G CA 0.450 45.514 45.100 -0.060 0.000 0.780 205 G HN 0.401 nan 8.290 nan 0.000 0.537 206 Q N 0.737 120.513 119.800 -0.040 0.000 2.084 206 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 206 Q C 2.977 178.940 176.000 -0.061 0.000 0.978 206 Q CA 1.434 57.211 55.803 -0.044 0.000 0.844 206 Q CB -0.940 27.783 28.738 -0.025 0.000 0.898 206 Q HN 0.432 nan 8.270 nan 0.000 0.426 207 A N 1.400 124.184 122.820 -0.060 0.000 1.892 207 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 207 A C 2.367 179.904 177.584 -0.078 0.000 1.188 207 A CA 2.494 54.491 52.037 -0.066 0.000 0.631 207 A CB -0.831 18.130 19.000 -0.066 0.000 0.822 207 A HN 0.402 nan 8.150 nan 0.000 0.447 208 A N -0.496 122.273 122.820 -0.084 0.000 1.897 208 A HA -0.082 4.238 4.320 -0.000 0.000 0.215 208 A C 2.072 179.590 177.584 -0.110 0.000 1.181 208 A CA 2.269 54.250 52.037 -0.094 0.000 0.620 208 A CB -0.422 18.522 19.000 -0.093 0.000 0.821 208 A HN 0.500 nan 8.150 nan 0.000 0.443 209 K N 0.381 120.713 120.400 -0.112 0.000 2.032 209 K HA -0.064 4.256 4.320 -0.000 0.000 0.209 209 K C 1.617 178.130 176.600 -0.145 0.000 1.048 209 K CA 1.827 58.028 56.287 -0.143 0.000 0.927 209 K CB -0.584 31.834 32.500 -0.137 0.000 0.712 209 K HN 0.476 nan 8.250 nan 0.000 0.441 210 I N 0.102 120.603 120.570 -0.114 0.000 2.179 210 I HA -0.376 3.794 4.170 -0.000 0.000 0.242 210 I C 2.291 178.343 176.117 -0.110 0.000 1.088 210 I CA 1.195 62.429 61.300 -0.109 0.000 1.357 210 I CB -0.310 37.637 38.000 -0.088 0.000 1.051 210 I HN 0.299 nan 8.210 nan 0.000 0.409 211 C N 0.427 119.668 119.300 -0.098 0.000 2.432 211 C HA -0.172 4.288 4.460 -0.000 0.000 0.277 211 C C 2.703 177.632 174.990 -0.101 0.000 1.249 211 C CA 1.576 60.542 59.018 -0.087 0.000 1.725 211 C CB -1.442 26.253 27.740 -0.075 0.000 2.028 211 C HN 0.595 nan 8.230 nan 0.000 0.477 212 N N 1.409 120.032 118.700 -0.128 0.000 2.104 212 N HA -0.145 4.595 4.740 -0.000 0.000 0.190 212 N C 1.290 176.688 175.510 -0.187 0.000 1.024 212 N CA 1.894 54.848 53.050 -0.159 0.000 0.853 212 N CB -0.353 38.015 38.487 -0.198 0.000 1.008 212 N HN 0.393 nan 8.380 nan 0.000 0.424 213 N N -0.205 118.371 118.700 -0.207 0.000 2.309 213 N HA -0.098 4.642 4.740 -0.000 0.000 0.182 213 N C 1.557 176.973 175.510 -0.156 0.000 1.018 213 N CA 0.672 53.582 53.050 -0.233 0.000 0.876 213 N CB -0.245 38.096 38.487 -0.244 0.000 0.972 213 N HN 0.426 nan 8.380 nan 0.000 0.434 214 M N -0.389 119.146 119.600 -0.109 0.000 2.099 214 M HA -0.098 4.382 4.480 -0.000 0.000 0.262 214 M C 1.692 177.978 176.300 -0.024 0.000 1.067 214 M CA 1.179 56.445 55.300 -0.056 0.000 1.124 214 M CB -0.028 32.545 32.600 -0.045 0.000 1.353 214 M HN 0.120 nan 8.290 nan 0.000 0.410 215 L N 0.794 121.993 121.223 -0.039 0.000 2.083 215 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 215 L C 2.104 178.985 176.870 0.018 0.000 1.083 215 L CA 1.537 56.372 54.840 -0.008 0.000 0.752 215 L CB -1.044 40.999 42.059 -0.026 0.000 0.899 215 L HN 0.397 nan 8.230 nan 0.000 0.433 216 L N -0.074 121.131 121.223 -0.030 0.000 2.012 216 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 216 L C 2.499 179.453 176.870 0.140 0.000 1.073 216 L CA 2.238 57.092 54.840 0.024 0.000 0.748 216 L CB -1.263 40.709 42.059 -0.144 0.000 0.891 216 L HN 0.248 nan 8.230 nan 0.000 0.431 217 A N -0.251 122.617 122.820 0.080 0.000 1.902 217 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 217 A C 2.300 180.046 177.584 0.270 0.000 1.181 217 A CA 2.159 54.319 52.037 0.206 0.000 0.623 217 A CB -0.917 18.150 19.000 0.112 0.000 0.818 217 A HN 0.548 nan 8.150 nan 0.000 0.443 218 I N -0.539 120.133 120.570 0.170 0.000 2.226 218 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 218 I C 2.656 178.867 176.117 0.158 0.000 1.100 218 I CA 1.498 62.888 61.300 0.149 0.000 1.374 218 I CB -0.275 37.783 38.000 0.097 0.000 1.057 218 I HN 0.229 nan 8.210 nan 0.000 0.413 219 S N 0.280 116.078 115.700 0.162 0.000 2.383 219 S HA -0.175 4.295 4.470 -0.000 0.000 0.227 219 S C 1.875 176.604 174.600 0.215 0.000 1.026 219 S CA 1.343 59.646 58.200 0.171 0.000 0.981 219 S CB -0.192 63.109 63.200 0.168 0.000 0.818 219 S HN 0.312 nan 8.310 nan 0.000 0.472 220 M N 1.863 121.639 119.600 0.294 0.000 2.099 220 M HA 0.089 4.569 4.480 -0.000 0.000 0.262 220 M C 1.663 178.119 176.300 0.259 0.000 1.067 220 M CA 1.553 57.052 55.300 0.331 0.000 1.124 220 M CB -0.629 32.284 32.600 0.521 0.000 1.353 220 M HN 0.237 nan 8.290 nan 0.000 0.410 221 I N -0.209 120.519 120.570 0.263 0.000 2.286 221 I HA -0.202 3.967 4.170 -0.000 0.000 0.248 221 I C 2.344 178.546 176.117 0.141 0.000 1.115 221 I CA 1.237 62.641 61.300 0.173 0.000 1.392 221 I CB -1.225 36.861 38.000 0.143 0.000 1.065 221 I HN 0.515 nan 8.210 nan 0.000 0.418 222 G N 0.462 109.346 108.800 0.141 0.000 2.453 222 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.215 222 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.215 222 G C 1.637 176.602 174.900 0.108 0.000 1.201 222 G CA 1.432 46.599 45.100 0.111 0.000 0.784 222 G HN 0.279 nan 8.290 nan 0.000 0.545 223 T N 1.745 116.370 114.554 0.118 0.000 2.699 223 T HA -0.077 4.273 4.350 -0.000 0.000 0.268 223 T C 2.753 177.516 174.700 0.105 0.000 1.036 223 T CA 1.729 63.886 62.100 0.096 0.000 1.147 223 T CB -0.390 68.534 68.868 0.093 0.000 0.862 223 T HN 0.403 nan 8.240 nan 0.000 0.446 224 A N 1.517 124.429 122.820 0.154 0.000 1.873 224 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 224 A C 2.230 179.963 177.584 0.248 0.000 1.186 224 A CA 1.596 53.791 52.037 0.263 0.000 0.616 224 A CB -0.565 18.604 19.000 0.281 0.000 0.823 224 A HN 0.558 nan 8.150 nan 0.000 0.442 225 E N -0.247 120.040 120.200 0.145 0.000 2.058 225 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 225 E C 2.347 179.004 176.600 0.095 0.000 0.997 225 E CA 1.056 57.514 56.400 0.095 0.000 0.801 225 E CB -0.307 29.432 29.700 0.064 0.000 0.746 225 E HN 0.614 nan 8.360 nan 0.000 0.450 226 A N 1.265 124.139 122.820 0.091 0.000 1.858 226 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 226 A C 2.187 179.820 177.584 0.082 0.000 1.190 226 A CA 1.393 53.474 52.037 0.072 0.000 0.617 226 A CB -0.347 18.689 19.000 0.060 0.000 0.827 226 A HN 0.119 nan 8.150 nan 0.000 0.443 227 M N -0.424 119.236 119.600 0.100 0.000 2.117 227 M HA -0.137 4.343 4.480 -0.000 0.000 0.262 227 M C 1.990 178.408 176.300 0.197 0.000 1.065 227 M CA 1.845 57.206 55.300 0.101 0.000 1.114 227 M CB -1.620 30.988 32.600 0.013 0.000 1.361 227 M HN 0.597 nan 8.290 nan 0.000 0.408 228 N N 0.958 119.835 118.700 0.294 0.000 2.120 228 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 228 N C 1.538 177.108 175.510 0.101 0.000 1.024 228 N CA 0.923 54.109 53.050 0.226 0.000 0.852 228 N CB -0.177 38.371 38.487 0.101 0.000 1.003 228 N HN 0.128 nan 8.380 nan 0.000 0.424 229 L N 0.398 121.667 121.223 0.076 0.000 1.970 229 L HA 0.022 4.362 4.340 -0.000 0.000 0.212 229 L C 2.175 179.071 176.870 0.044 0.000 1.071 229 L CA 2.370 57.236 54.840 0.044 0.000 0.751 229 L CB -1.431 40.651 42.059 0.037 0.000 0.889 229 L HN 0.276 nan 8.230 nan 0.000 0.432 230 G N -0.618 108.212 108.800 0.051 0.000 2.442 230 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 230 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 230 G C 1.678 176.603 174.900 0.042 0.000 1.141 230 G CA 1.231 46.355 45.100 0.040 0.000 0.763 230 G HN 0.497 nan 8.290 nan 0.000 0.554 231 I N 0.003 120.610 120.570 0.062 0.000 2.202 231 I HA -0.115 4.055 4.170 -0.000 0.000 0.242 231 I C 2.954 179.098 176.117 0.044 0.000 1.091 231 I CA 0.913 62.251 61.300 0.063 0.000 1.368 231 I CB -0.126 37.938 38.000 0.108 0.000 1.058 231 I HN 0.067 nan 8.210 nan 0.000 0.410 232 R N 0.404 120.927 120.500 0.039 0.000 2.237 232 R HA -0.047 4.293 4.340 -0.000 0.000 0.219 232 R C 1.773 178.082 176.300 0.014 0.000 1.080 232 R CA 0.860 56.972 56.100 0.019 0.000 0.995 232 R CB -0.179 30.125 30.300 0.007 0.000 0.875 232 R HN 0.371 nan 8.270 nan 0.000 0.462 233 L N -0.319 120.915 121.223 0.018 0.000 2.612 233 L HA 0.201 4.541 4.340 -0.000 0.000 0.230 233 L C 0.801 177.680 176.870 0.014 0.000 1.140 233 L CA 0.190 55.038 54.840 0.014 0.000 0.896 233 L CB 0.396 42.464 42.059 0.015 0.000 1.065 233 L HN 0.400 nan 8.230 nan 0.000 0.447 234 G N 0.533 109.343 108.800 0.016 0.000 2.140 234 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.211 234 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.211 234 G C -0.107 174.802 174.900 0.014 0.000 1.013 234 G CA -0.434 44.674 45.100 0.014 0.000 0.705 234 G HN 0.176 nan 8.290 nan 0.000 0.508 235 L N 0.170 121.404 121.223 0.018 0.000 2.322 235 L HA 0.481 4.821 4.340 -0.000 0.000 0.279 235 L C 0.425 177.305 176.870 0.016 0.000 1.036 235 L CA -0.969 53.880 54.840 0.015 0.000 0.807 235 L CB 1.332 43.400 42.059 0.016 0.000 1.226 235 L HN 0.166 nan 8.230 nan 0.000 0.433 236 D N 3.201 123.606 120.400 0.009 0.000 2.458 236 D HA 0.069 4.709 4.640 -0.000 0.000 0.243 236 D C -1.612 174.688 176.300 0.001 0.000 1.146 236 D CA -0.942 53.061 54.000 0.006 0.000 0.877 236 D CB 1.329 42.129 40.800 -0.000 0.000 1.176 236 D HN 0.223 nan 8.370 nan 0.000 0.461 237 P HA -0.117 nan 4.420 nan 0.000 0.217 237 P C 0.758 178.038 177.300 -0.034 0.000 1.150 237 P CA 1.245 64.334 63.100 -0.019 0.000 0.832 237 P CB 0.200 31.881 31.700 -0.031 0.000 0.787 238 K N -0.869 119.512 120.400 -0.031 0.000 2.147 238 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 238 K C 1.909 178.494 176.600 -0.026 0.000 1.049 238 K CA 0.920 57.186 56.287 -0.035 0.000 0.936 238 K CB -0.675 31.806 32.500 -0.032 0.000 0.722 238 K HN 0.089 nan 8.250 nan 0.000 0.446 239 L N 0.848 122.061 121.223 -0.017 0.000 2.179 239 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 239 L C 1.889 178.753 176.870 -0.010 0.000 1.096 239 L CA 1.119 55.952 54.840 -0.011 0.000 0.779 239 L CB -0.309 41.746 42.059 -0.006 0.000 0.922 239 L HN 0.050 nan 8.230 nan 0.000 0.443 240 L N 0.255 121.473 121.223 -0.010 0.000 2.027 240 L HA 0.023 4.363 4.340 -0.000 0.000 0.206 240 L C 2.538 179.401 176.870 -0.012 0.000 1.074 240 L CA 2.079 56.916 54.840 -0.005 0.000 0.745 240 L CB -1.355 40.704 42.059 0.000 0.000 0.898 240 L HN 0.254 nan 8.230 nan 0.000 0.433 241 A N -0.628 122.176 122.820 -0.026 0.000 1.917 241 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 241 A C 2.518 180.088 177.584 -0.024 0.000 1.182 241 A CA 2.208 54.224 52.037 -0.034 0.000 0.633 241 A CB -0.871 18.096 19.000 -0.056 0.000 0.819 241 A HN 0.369 nan 8.150 nan 0.000 0.448 242 K N -0.560 119.827 120.400 -0.021 0.000 2.026 242 K HA -0.079 4.241 4.320 -0.000 0.000 0.208 242 K C 1.908 178.503 176.600 -0.008 0.000 1.048 242 K CA 1.573 57.851 56.287 -0.015 0.000 0.929 242 K CB -0.818 31.674 32.500 -0.013 0.000 0.713 242 K HN 0.615 nan 8.250 nan 0.000 0.439 243 I N 0.448 121.015 120.570 -0.005 0.000 2.142 243 I HA -0.232 3.938 4.170 -0.000 0.000 0.240 243 I C 2.338 178.458 176.117 0.004 0.000 1.078 243 I CA 1.449 62.749 61.300 0.001 0.000 1.343 243 I CB -0.300 37.702 38.000 0.003 0.000 1.046 243 I HN 0.165 nan 8.210 nan 0.000 0.405 244 L N 0.444 121.669 121.223 0.004 0.000 2.021 244 L HA -0.294 4.046 4.340 -0.000 0.000 0.215 244 L C 2.175 179.051 176.870 0.010 0.000 1.074 244 L CA 1.481 56.327 54.840 0.010 0.000 0.760 244 L CB -0.875 41.190 42.059 0.010 0.000 0.889 244 L HN 0.368 nan 8.230 nan 0.000 0.433 245 N N 0.145 118.847 118.700 0.002 0.000 2.396 245 N HA -0.104 4.636 4.740 -0.000 0.000 0.180 245 N C 1.638 177.151 175.510 0.006 0.000 1.028 245 N CA 1.175 54.226 53.050 0.002 0.000 0.893 245 N CB -0.096 38.385 38.487 -0.010 0.000 0.967 245 N HN 0.517 nan 8.380 nan 0.000 0.440 246 M N -1.886 117.717 119.600 0.005 0.000 2.530 246 M HA 0.326 4.806 4.480 -0.000 0.000 0.231 246 M C -0.274 176.032 176.300 0.011 0.000 1.180 246 M CA 0.114 55.418 55.300 0.007 0.000 0.985 246 M CB 0.424 33.026 32.600 0.004 0.000 1.623 246 M HN -0.280 nan 8.290 nan 0.000 0.475 247 S N -0.083 115.626 115.700 0.014 0.000 2.806 247 S HA 0.361 4.831 4.470 -0.000 0.000 0.306 247 S C 0.819 175.431 174.600 0.020 0.000 1.167 247 S CA -0.177 58.033 58.200 0.016 0.000 0.847 247 S CB 1.935 65.144 63.200 0.015 0.000 1.216 247 S HN 0.485 nan 8.310 nan 0.000 0.532 248 S N 0.325 116.038 115.700 0.021 0.000 2.500 248 S HA -0.036 4.434 4.470 -0.000 0.000 0.239 248 S C 1.636 176.254 174.600 0.030 0.000 0.989 248 S CA 1.150 59.365 58.200 0.024 0.000 0.951 248 S CB -0.787 62.426 63.200 0.022 0.000 0.759 248 S HN 0.851 nan 8.310 nan 0.000 0.523 249 G N 1.558 110.376 108.800 0.030 0.000 2.464 249 G HA2 -0.052 3.907 3.960 -0.000 0.000 0.217 249 G HA3 -0.052 3.907 3.960 -0.000 0.000 0.217 249 G C 0.637 175.564 174.900 0.044 0.000 1.138 249 G CA -0.329 44.793 45.100 0.037 0.000 0.793 249 G HN 0.621 nan 8.290 nan 0.000 0.539 250 R N 0.395 120.918 120.500 0.039 0.000 2.466 250 R HA 0.082 4.422 4.340 -0.000 0.000 0.280 250 R C -0.202 176.137 176.300 0.066 0.000 0.926 250 R CA 0.950 57.076 56.100 0.044 0.000 1.127 250 R CB -0.590 29.732 30.300 0.037 0.000 0.871 250 R HN 0.435 nan 8.270 nan 0.000 0.421 251 C N 1.894 121.244 119.300 0.084 0.000 3.320 251 C HA 0.341 4.801 4.460 -0.000 0.000 0.335 251 C C 0.984 176.084 174.990 0.184 0.000 1.430 251 C CA -1.146 57.955 59.018 0.138 0.000 1.271 251 C CB 0.003 27.831 27.740 0.148 0.000 1.609 251 C HN 1.132 nan 8.230 nan 0.000 0.457 252 W N 1.648 122.976 121.300 0.048 0.000 2.335 252 W HA -0.058 4.602 4.660 -0.000 0.000 0.311 252 W C 2.278 178.854 176.519 0.096 0.000 1.213 252 W CA 2.716 60.096 57.345 0.057 0.000 1.274 252 W CB -0.381 29.099 29.460 0.035 0.000 1.148 252 W HN 0.764 nan 8.180 nan 0.000 0.498 253 S N 0.080 116.005 115.700 0.375 0.000 2.365 253 S HA -0.288 4.182 4.470 -0.000 0.000 0.225 253 S C 1.996 176.614 174.600 0.030 0.000 1.039 253 S CA 2.239 60.581 58.200 0.236 0.000 1.033 253 S CB -0.941 62.454 63.200 0.324 0.000 0.887 253 S HN 0.501 nan 8.310 nan 0.000 0.447 254 S N 1.678 117.399 115.700 0.035 0.000 2.446 254 S HA -0.066 4.403 4.470 -0.000 0.000 0.225 254 S C 1.219 175.778 174.600 -0.069 0.000 1.016 254 S CA 1.048 59.238 58.200 -0.016 0.000 0.943 254 S CB -0.248 62.959 63.200 0.011 0.000 0.786 254 S HN 0.674 nan 8.310 nan 0.000 0.508 255 D N -0.161 120.186 120.400 -0.089 0.000 2.433 255 D HA 0.157 4.797 4.640 -0.000 0.000 0.211 255 D C 0.946 177.136 176.300 -0.184 0.000 1.114 255 D CA 0.337 54.275 54.000 -0.103 0.000 0.837 255 D CB -0.080 40.692 40.800 -0.046 0.000 0.984 255 D HN 0.376 nan 8.370 nan 0.000 0.505 256 T N -1.754 112.593 114.554 -0.346 0.000 2.993 256 T HA 0.105 4.455 4.350 -0.000 0.000 0.260 256 T C -0.423 174.006 174.700 -0.452 0.000 0.939 256 T CA -0.127 61.686 62.100 -0.478 0.000 0.886 256 T CB 0.461 68.824 68.868 -0.841 0.000 1.209 256 T HN 0.072 nan 8.240 nan 0.000 0.518 257 Y N 2.234 122.151 120.300 -0.638 0.000 2.811 257 Y HA 0.412 4.962 4.550 -0.000 0.000 0.245 257 Y C 0.111 175.855 175.900 -0.260 0.000 1.041 257 Y CA -1.323 56.492 58.100 -0.476 0.000 1.110 257 Y CB 0.102 38.137 38.460 -0.707 0.000 1.212 257 Y HN 0.006 nan 8.280 nan 0.000 0.635 258 N N 2.950 121.531 118.700 -0.198 0.000 2.412 258 N HA -0.010 4.730 4.740 -0.000 0.000 0.258 258 N C -1.858 173.546 175.510 -0.176 0.000 1.236 258 N CA -0.257 52.697 53.050 -0.160 0.000 0.882 258 N CB 1.342 39.727 38.487 -0.169 0.000 1.066 258 N HN 0.187 nan 8.380 nan 0.000 0.465 259 P HA 0.010 nan 4.420 nan 0.000 0.245 259 P C -0.009 177.147 177.300 -0.240 0.000 1.206 259 P CA 0.313 63.378 63.100 -0.059 0.000 0.781 259 P CB 0.401 32.113 31.700 0.019 0.000 0.994 260 V N 3.257 122.874 119.914 -0.495 0.000 2.353 260 V HA 0.204 4.324 4.120 -0.000 0.000 0.264 260 V C -2.161 173.770 176.094 -0.273 0.000 1.049 260 V CA -1.926 59.976 62.300 -0.664 0.000 0.896 260 V CB 0.373 31.791 31.823 -0.674 0.000 1.025 260 V HN -0.040 nan 8.190 nan 0.000 0.475 261 P HA 0.056 nan 4.420 nan 0.000 0.257 261 P C 1.043 178.288 177.300 -0.092 0.000 1.162 261 P CA 1.700 64.737 63.100 -0.104 0.000 0.762 261 P CB 0.187 31.881 31.700 -0.011 0.000 0.753 262 G N 1.611 110.344 108.800 -0.111 0.000 2.176 262 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.232 262 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.232 262 G C 0.907 175.754 174.900 -0.089 0.000 0.986 262 G CA 0.090 45.139 45.100 -0.086 0.000 0.643 262 G HN 0.411 nan 8.290 nan 0.000 0.522 263 V N 0.301 120.147 119.914 -0.115 0.000 2.346 263 V HA 0.340 4.460 4.120 -0.000 0.000 0.244 263 V C 1.517 177.548 176.094 -0.106 0.000 1.037 263 V CA 2.166 64.400 62.300 -0.109 0.000 1.029 263 V CB -0.072 31.670 31.823 -0.135 0.000 0.663 263 V HN 0.468 nan 8.190 nan 0.000 0.454 264 M N -0.117 119.406 119.600 -0.129 0.000 2.326 264 M HA 0.363 4.843 4.480 -0.000 0.000 0.306 264 M C -1.187 175.035 176.300 -0.130 0.000 1.054 264 M CA -0.623 54.601 55.300 -0.127 0.000 0.922 264 M CB 2.195 34.702 32.600 -0.154 0.000 1.632 264 M HN 0.038 nan 8.290 nan 0.000 0.436 265 D N 1.100 121.439 120.400 -0.102 0.000 2.399 265 D HA 0.374 5.014 4.640 -0.000 0.000 0.241 265 D C 0.997 177.236 176.300 -0.103 0.000 1.133 265 D CA 1.457 55.401 54.000 -0.093 0.000 0.890 265 D CB 0.817 41.578 40.800 -0.066 0.000 1.201 265 D HN 0.876 nan 8.370 nan 0.000 0.432 266 G N 0.494 109.236 108.800 -0.098 0.000 2.176 266 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.252 266 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.252 266 G C 0.208 175.035 174.900 -0.121 0.000 1.024 266 G CA 0.537 45.587 45.100 -0.084 0.000 0.755 266 G HN 0.775 nan 8.290 nan 0.000 0.507 267 V N -4.529 115.266 119.914 -0.197 0.000 3.046 267 V HA 0.878 4.998 4.120 -0.000 0.000 0.316 267 V C -1.108 174.793 176.094 -0.322 0.000 1.104 267 V CA -1.618 60.480 62.300 -0.337 0.000 1.006 267 V CB 1.766 33.308 31.823 -0.469 0.000 1.058 267 V HN -0.069 nan 8.190 nan 0.000 0.440 268 P HA -0.095 nan 4.420 nan 0.000 0.219 268 P C 1.724 178.769 177.300 -0.426 0.000 1.146 268 P CA 1.993 64.951 63.100 -0.237 0.000 0.808 268 P CB 0.046 31.712 31.700 -0.057 0.000 0.779 269 S N -0.796 114.603 115.700 -0.502 0.000 2.515 269 S HA 0.021 4.491 4.470 -0.000 0.000 0.231 269 S C 1.871 176.183 174.600 -0.481 0.000 0.987 269 S CA 0.723 58.479 58.200 -0.740 0.000 0.936 269 S CB -1.075 61.911 63.200 -0.356 0.000 0.766 269 S HN 0.108 nan 8.310 nan 0.000 0.528 270 A N 1.217 123.837 122.820 -0.333 0.000 2.235 270 A HA 0.274 4.594 4.320 -0.000 0.000 0.208 270 A C 1.228 178.694 177.584 -0.197 0.000 1.172 270 A CA 0.703 52.605 52.037 -0.224 0.000 0.786 270 A CB -0.503 18.393 19.000 -0.173 0.000 0.804 270 A HN 0.573 nan 8.150 nan 0.000 0.479 271 N N -0.448 118.104 118.700 -0.248 0.000 2.581 271 N HA 0.050 4.790 4.740 -0.000 0.000 0.274 271 N C -0.223 175.189 175.510 -0.164 0.000 1.629 271 N CA -0.097 52.856 53.050 -0.162 0.000 0.884 271 N CB -0.342 38.078 38.487 -0.111 0.000 1.423 271 N HN 0.083 nan 8.380 nan 0.000 0.507 272 N N 1.050 119.611 118.700 -0.231 0.000 2.681 272 N HA -0.263 4.477 4.740 -0.000 0.000 0.250 272 N C -0.918 174.622 175.510 0.050 0.000 1.133 272 N CA 1.373 54.360 53.050 -0.106 0.000 0.732 272 N CB -1.063 37.425 38.487 0.002 0.000 1.107 272 N HN 0.614 nan 8.380 nan 0.000 0.559 273 Y N -2.526 117.789 120.300 0.024 0.000 3.929 273 Y HA -0.312 4.238 4.550 0.000 0.000 0.225 273 Y C 0.853 176.786 175.900 0.056 0.000 1.200 273 Y CA 0.982 59.108 58.100 0.044 0.000 1.791 273 Y CB -2.329 36.185 38.460 0.090 0.000 1.561 273 Y HN 0.311 nan 8.280 nan 0.000 0.657 274 Q N 0.358 120.229 119.800 0.118 0.000 2.394 274 Q HA 0.422 4.762 4.340 -0.000 0.000 0.248 274 Q C 1.377 177.446 176.000 0.114 0.000 0.992 274 Q CA 0.423 56.286 55.803 0.099 0.000 0.888 274 Q CB 1.036 29.805 28.738 0.052 0.000 1.257 274 Q HN 0.517 nan 8.270 nan 0.000 0.462 275 G N 0.822 109.691 108.800 0.115 0.000 2.566 275 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.280 275 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.280 275 G C 0.510 175.530 174.900 0.200 0.000 1.225 275 G CA -0.192 44.987 45.100 0.132 0.000 0.966 275 G HN 1.460 nan 8.290 nan 0.000 0.560 276 G N -1.290 107.655 108.800 0.241 0.000 2.527 276 G HA2 0.191 4.151 3.960 -0.000 0.000 0.268 276 G HA3 0.191 4.151 3.960 -0.000 0.000 0.268 276 G C 0.105 175.267 174.900 0.437 0.000 1.175 276 G CA 0.840 46.169 45.100 0.383 0.000 0.962 276 G HN 2.194 nan 8.290 nan 0.000 0.560 277 F N 3.324 123.501 119.950 0.378 0.000 2.361 277 F HA 0.632 5.159 4.527 -0.000 0.000 0.364 277 F C 0.889 176.870 175.800 0.301 0.000 1.117 277 F CA -0.255 57.901 58.000 0.261 0.000 1.071 277 F CB 0.880 39.967 39.000 0.146 0.000 1.188 277 F HN 0.889 nan 8.300 nan 0.000 0.464 278 G N 3.851 112.472 108.800 -0.299 0.000 2.398 278 G HA2 0.201 4.161 3.960 -0.000 0.000 0.246 278 G HA3 0.201 4.161 3.960 -0.000 0.000 0.246 278 G C 0.796 175.484 174.900 -0.354 0.000 1.289 278 G CA -0.035 44.938 45.100 -0.212 0.000 0.869 278 G HN 0.771 nan 8.290 nan 0.000 0.543 279 T N 2.187 116.697 114.554 -0.073 0.000 2.653 279 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 279 T C 2.689 177.323 174.700 -0.110 0.000 1.035 279 T CA 2.168 64.259 62.100 -0.015 0.000 1.154 279 T CB -0.387 68.567 68.868 0.143 0.000 0.862 279 T HN 0.555 nan 8.240 nan 0.000 0.441 280 T N 2.105 116.599 114.554 -0.100 0.000 2.665 280 T HA -0.061 4.289 4.350 -0.000 0.000 0.268 280 T C 1.922 176.524 174.700 -0.163 0.000 1.035 280 T CA 1.071 63.114 62.100 -0.095 0.000 1.151 280 T CB -0.450 68.375 68.868 -0.071 0.000 0.862 280 T HN 0.268 nan 8.240 nan 0.000 0.438 281 L N -0.102 120.938 121.223 -0.306 0.000 2.072 281 L HA -0.050 4.290 4.340 -0.000 0.000 0.205 281 L C 2.624 179.295 176.870 -0.332 0.000 1.079 281 L CA 1.148 55.793 54.840 -0.325 0.000 0.752 281 L CB -0.498 41.283 42.059 -0.463 0.000 0.906 281 L HN 0.319 nan 8.230 nan 0.000 0.436 282 M N 0.559 119.783 119.600 -0.626 0.000 2.073 282 M HA -0.229 4.251 4.480 -0.000 0.000 0.258 282 M C 2.278 178.437 176.300 -0.235 0.000 1.070 282 M CA 2.355 57.418 55.300 -0.395 0.000 1.103 282 M CB -0.572 31.642 32.600 -0.643 0.000 1.321 282 M HN 0.170 nan 8.290 nan 0.000 0.405 283 A N -0.049 122.672 122.820 -0.165 0.000 1.902 283 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 283 A C 2.311 179.892 177.584 -0.004 0.000 1.181 283 A CA 2.128 54.167 52.037 0.004 0.000 0.623 283 A CB -0.946 18.096 19.000 0.070 0.000 0.818 283 A HN 0.650 nan 8.150 nan 0.000 0.443 284 K N -0.367 120.009 120.400 -0.041 0.000 2.009 284 K HA -0.252 4.068 4.320 -0.000 0.000 0.210 284 K C 1.445 178.001 176.600 -0.074 0.000 1.049 284 K CA 2.035 58.298 56.287 -0.039 0.000 0.929 284 K CB -0.411 32.069 32.500 -0.032 0.000 0.714 284 K HN 0.365 nan 8.250 nan 0.000 0.440 285 D N 0.929 121.289 120.400 -0.067 0.000 2.123 285 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 285 D C 2.004 178.219 176.300 -0.142 0.000 0.992 285 D CA 1.061 55.012 54.000 -0.081 0.000 0.833 285 D CB -0.188 40.586 40.800 -0.043 0.000 0.954 285 D HN 0.266 nan 8.370 nan 0.000 0.455 286 L N 0.144 121.262 121.223 -0.175 0.000 2.217 286 L HA 0.004 4.344 4.340 -0.000 0.000 0.211 286 L C 2.491 179.026 176.870 -0.558 0.000 1.107 286 L CA 0.953 55.640 54.840 -0.254 0.000 0.783 286 L CB -0.450 41.533 42.059 -0.126 0.000 0.919 286 L HN 0.066 nan 8.230 nan 0.000 0.442 287 G N 0.242 108.696 108.800 -0.577 0.000 2.402 287 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 287 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 287 G C 1.609 176.352 174.900 -0.261 0.000 1.162 287 G CA 0.447 45.222 45.100 -0.542 0.000 0.777 287 G HN 0.213 nan 8.290 nan 0.000 0.539 288 L N 0.726 121.843 121.223 -0.178 0.000 2.017 288 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 288 L C 3.447 180.247 176.870 -0.117 0.000 1.073 288 L CA 1.134 55.905 54.840 -0.115 0.000 0.745 288 L CB -0.566 41.440 42.059 -0.088 0.000 0.894 288 L HN 0.295 nan 8.230 nan 0.000 0.432 289 A N -0.300 122.436 122.820 -0.140 0.000 1.892 289 A HA -0.333 3.987 4.320 -0.000 0.000 0.218 289 A C 2.216 179.741 177.584 -0.098 0.000 1.188 289 A CA 2.203 54.173 52.037 -0.111 0.000 0.631 289 A CB -0.688 18.247 19.000 -0.108 0.000 0.822 289 A HN 0.429 nan 8.150 nan 0.000 0.447 290 Q N -0.108 119.605 119.800 -0.146 0.000 2.061 290 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 290 Q C 1.422 177.402 176.000 -0.033 0.000 0.984 290 Q CA 2.335 58.100 55.803 -0.064 0.000 0.846 290 Q CB -0.296 28.424 28.738 -0.030 0.000 0.902 290 Q HN 0.652 nan 8.270 nan 0.000 0.421 291 D N -0.983 119.387 120.400 -0.051 0.000 2.144 291 D HA -0.073 4.567 4.640 -0.000 0.000 0.200 291 D C 1.919 178.202 176.300 -0.028 0.000 0.978 291 D CA 1.192 55.176 54.000 -0.027 0.000 0.833 291 D CB -0.296 40.487 40.800 -0.027 0.000 0.961 291 D HN 0.149 nan 8.370 nan 0.000 0.470 292 S N 0.209 115.885 115.700 -0.040 0.000 2.382 292 S HA -0.103 4.367 4.470 -0.000 0.000 0.228 292 S C 2.051 176.635 174.600 -0.027 0.000 1.027 292 S CA 1.001 59.179 58.200 -0.036 0.000 0.991 292 S CB -0.120 63.053 63.200 -0.045 0.000 0.823 292 S HN 0.360 nan 8.310 nan 0.000 0.469 293 A N 1.151 123.956 122.820 -0.025 0.000 1.877 293 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 293 A C 2.323 179.902 177.584 -0.008 0.000 1.186 293 A CA 2.044 54.071 52.037 -0.015 0.000 0.620 293 A CB -1.362 17.633 19.000 -0.009 0.000 0.822 293 A HN 0.467 nan 8.150 nan 0.000 0.443 294 T N -0.298 114.254 114.554 -0.004 0.000 2.684 294 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 294 T C 2.325 177.021 174.700 -0.006 0.000 1.036 294 T CA 2.002 64.102 62.100 -0.000 0.000 1.148 294 T CB -0.384 68.487 68.868 0.004 0.000 0.863 294 T HN 0.625 nan 8.240 nan 0.000 0.436 295 S N 1.287 116.980 115.700 -0.011 0.000 2.383 295 S HA -0.118 4.352 4.470 -0.000 0.000 0.227 295 S C 2.097 176.689 174.600 -0.014 0.000 1.026 295 S CA 1.795 59.987 58.200 -0.013 0.000 0.981 295 S CB -0.621 62.568 63.200 -0.018 0.000 0.818 295 S HN 0.695 nan 8.310 nan 0.000 0.472 296 T N -1.029 113.515 114.554 -0.015 0.000 3.169 296 T HA 0.319 4.669 4.350 -0.000 0.000 0.250 296 T C 0.354 175.047 174.700 -0.011 0.000 1.111 296 T CA -0.081 62.010 62.100 -0.015 0.000 1.010 296 T CB -0.666 68.190 68.868 -0.019 0.000 0.984 296 T HN 0.508 nan 8.240 nan 0.000 0.537 297 K N 1.267 121.662 120.400 -0.008 0.000 3.148 297 K HA -0.130 4.190 4.320 -0.000 0.000 0.267 297 K C -0.822 175.775 176.600 -0.005 0.000 0.996 297 K CA 0.310 56.594 56.287 -0.005 0.000 0.737 297 K CB -1.991 30.506 32.500 -0.005 0.000 1.308 297 K HN 0.489 nan 8.250 nan 0.000 0.470 298 S N 1.649 117.346 115.700 -0.005 0.000 2.433 298 S HA 0.346 4.816 4.470 -0.000 0.000 0.310 298 S C -2.082 172.519 174.600 0.000 0.000 1.097 298 S CA -1.271 56.926 58.200 -0.005 0.000 1.103 298 S CB 1.368 64.562 63.200 -0.010 0.000 0.992 298 S HN 0.069 nan 8.310 nan 0.000 0.469 299 P HA 0.246 nan 4.420 nan 0.000 0.270 299 P C -0.580 176.726 177.300 0.010 0.000 1.242 299 P CA -0.280 62.825 63.100 0.008 0.000 0.768 299 P CB -0.102 31.603 31.700 0.007 0.000 0.820 300 I N 0.382 120.961 120.570 0.016 0.000 2.668 300 I HA 0.217 4.387 4.170 -0.000 0.000 0.276 300 I C 0.447 176.583 176.117 0.031 0.000 1.139 300 I CA -0.846 60.466 61.300 0.021 0.000 1.133 300 I CB 0.684 38.695 38.000 0.019 0.000 1.327 300 I HN -0.044 nan 8.210 nan 0.000 0.520 301 L N 3.401 124.641 121.223 0.028 0.000 1.988 301 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 301 L C 2.237 179.131 176.870 0.041 0.000 1.071 301 L CA 1.910 56.769 54.840 0.031 0.000 0.744 301 L CB -0.532 41.542 42.059 0.025 0.000 0.893 301 L HN 0.620 nan 8.230 nan 0.000 0.433 302 L N -0.975 120.273 121.223 0.042 0.000 2.141 302 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 302 L C 2.541 179.452 176.870 0.069 0.000 1.094 302 L CA 1.206 56.078 54.840 0.053 0.000 0.763 302 L CB -1.303 40.787 42.059 0.052 0.000 0.908 302 L HN 0.447 nan 8.230 nan 0.000 0.437 303 G N -0.631 108.206 108.800 0.061 0.000 2.418 303 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 303 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 303 G C 1.750 176.712 174.900 0.103 0.000 1.158 303 G CA 0.874 46.016 45.100 0.070 0.000 0.771 303 G HN 0.314 nan 8.290 nan 0.000 0.545 304 S N 0.381 116.137 115.700 0.092 0.000 2.359 304 S HA -0.108 4.362 4.470 -0.000 0.000 0.224 304 S C 2.279 176.946 174.600 0.111 0.000 1.035 304 S CA 1.030 59.299 58.200 0.116 0.000 1.018 304 S CB -0.293 62.953 63.200 0.077 0.000 0.876 304 S HN 0.157 nan 8.310 nan 0.000 0.448 305 L N 1.643 122.914 121.223 0.080 0.000 2.042 305 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 305 L C 2.625 179.553 176.870 0.096 0.000 1.076 305 L CA 1.786 56.666 54.840 0.066 0.000 0.749 305 L CB -1.471 40.619 42.059 0.052 0.000 0.893 305 L HN 0.305 nan 8.230 nan 0.000 0.432 306 A N -1.501 121.400 122.820 0.136 0.000 1.883 306 A HA -0.315 4.005 4.320 -0.000 0.000 0.217 306 A C 2.366 180.124 177.584 0.290 0.000 1.186 306 A CA 2.025 54.187 52.037 0.209 0.000 0.624 306 A CB -1.055 18.074 19.000 0.215 0.000 0.822 306 A HN 0.654 nan 8.150 nan 0.000 0.444 307 H N -1.123 118.019 119.070 0.120 0.000 2.319 307 H HA -0.168 4.388 4.556 -0.000 0.000 0.299 307 H C 2.022 177.407 175.328 0.094 0.000 1.092 307 H CA 1.515 57.625 56.048 0.103 0.000 1.302 307 H CB 0.087 29.881 29.762 0.053 0.000 1.373 307 H HN 0.405 nan 8.280 nan 0.000 0.497 308 Q N 0.553 120.334 119.800 -0.032 0.000 2.167 308 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 308 Q C 2.559 178.518 176.000 -0.069 0.000 0.970 308 Q CA 0.785 56.499 55.803 -0.149 0.000 0.855 308 Q CB -0.114 28.567 28.738 -0.094 0.000 0.911 308 Q HN 0.620 nan 8.270 nan 0.000 0.438 309 I N -0.647 119.908 120.570 -0.024 0.000 2.252 309 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 309 I C 1.704 177.667 176.117 -0.257 0.000 1.102 309 I CA 1.041 62.278 61.300 -0.105 0.000 1.385 309 I CB -0.215 37.711 38.000 -0.122 0.000 1.064 309 I HN 0.092 nan 8.210 nan 0.000 0.414 310 Y N 0.307 120.560 120.300 -0.078 0.000 2.373 310 Y HA -0.191 4.359 4.550 -0.000 0.000 0.293 310 Y C 2.619 178.453 175.900 -0.109 0.000 1.129 310 Y CA 1.082 59.120 58.100 -0.102 0.000 1.226 310 Y CB -0.312 38.145 38.460 -0.004 0.000 1.000 310 Y HN 0.045 nan 8.280 nan 0.000 0.549 311 R N 0.227 120.750 120.500 0.038 0.000 2.092 311 R HA -0.126 4.214 4.340 -0.000 0.000 0.231 311 R C 1.984 178.242 176.300 -0.069 0.000 1.119 311 R CA 1.498 57.584 56.100 -0.023 0.000 0.970 311 R CB -0.367 29.866 30.300 -0.110 0.000 0.864 311 R HN 0.243 nan 8.270 nan 0.000 0.440 312 M N -0.439 119.090 119.600 -0.119 0.000 2.080 312 M HA -0.202 4.278 4.480 -0.000 0.000 0.260 312 M C 2.309 178.464 176.300 -0.241 0.000 1.068 312 M CA 1.975 57.195 55.300 -0.134 0.000 1.109 312 M CB -0.388 32.160 32.600 -0.087 0.000 1.342 312 M HN 0.230 nan 8.290 nan 0.000 0.405 313 M N -0.588 118.729 119.600 -0.473 0.000 2.202 313 M HA -0.235 4.245 4.480 -0.000 0.000 0.262 313 M C 2.309 178.562 176.300 -0.079 0.000 1.063 313 M CA 1.202 56.190 55.300 -0.521 0.000 1.097 313 M CB -0.665 31.493 32.600 -0.736 0.000 1.382 313 M HN 0.407 nan 8.290 nan 0.000 0.413 314 C N 0.065 119.340 119.300 -0.042 0.000 2.422 314 C HA -0.070 4.390 4.460 -0.000 0.000 0.279 314 C C 2.929 177.930 174.990 0.019 0.000 1.305 314 C CA 1.091 60.119 59.018 0.016 0.000 1.757 314 C CB -1.244 26.505 27.740 0.014 0.000 1.962 314 C HN 0.637 nan 8.230 nan 0.000 0.499 315 A N -0.284 122.539 122.820 0.005 0.000 2.119 315 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 315 A C 1.635 179.247 177.584 0.046 0.000 1.152 315 A CA 0.994 53.043 52.037 0.020 0.000 0.708 315 A CB -0.177 18.831 19.000 0.013 0.000 0.805 315 A HN 0.660 nan 8.150 nan 0.000 0.460 316 K N -0.822 119.627 120.400 0.083 0.000 2.699 316 K HA 0.315 4.635 4.320 -0.000 0.000 0.210 316 K C 0.679 177.357 176.600 0.131 0.000 1.076 316 K CA 0.368 56.743 56.287 0.147 0.000 1.109 316 K CB 0.261 32.917 32.500 0.260 0.000 0.862 316 K HN 0.549 nan 8.250 nan 0.000 0.470 317 G N 1.037 109.865 108.800 0.047 0.000 2.159 317 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.256 317 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.256 317 G C 0.360 175.161 174.900 -0.166 0.000 0.977 317 G CA 0.027 45.084 45.100 -0.071 0.000 0.652 317 G HN 0.413 nan 8.290 nan 0.000 0.531 318 Y N 1.447 121.721 120.300 -0.043 0.000 2.466 318 Y HA 0.160 4.710 4.550 -0.000 0.000 0.272 318 Y C 2.713 178.600 175.900 -0.023 0.000 1.169 318 Y CA 1.132 59.206 58.100 -0.043 0.000 1.285 318 Y CB 0.184 38.581 38.460 -0.105 0.000 1.078 318 Y HN 0.477 nan 8.280 nan 0.000 0.523 319 S N 0.494 116.250 115.700 0.094 0.000 2.392 319 S HA -0.279 4.191 4.470 -0.000 0.000 0.232 319 S C 1.639 176.259 174.600 0.034 0.000 1.041 319 S CA 1.603 59.833 58.200 0.051 0.000 1.026 319 S CB -0.291 62.922 63.200 0.021 0.000 0.845 319 S HN 0.468 nan 8.310 nan 0.000 0.465 320 K N 0.844 121.263 120.400 0.032 0.000 2.393 320 K HA 0.227 4.547 4.320 -0.000 0.000 0.193 320 K C 0.315 176.954 176.600 0.065 0.000 1.026 320 K CA 0.104 56.409 56.287 0.030 0.000 1.064 320 K CB 0.226 32.736 32.500 0.016 0.000 0.833 320 K HN 0.397 nan 8.250 nan 0.000 0.521 321 K N 1.474 121.933 120.400 0.098 0.000 2.098 321 K HA 0.051 4.371 4.320 -0.000 0.000 0.257 321 K C -0.451 176.264 176.600 0.192 0.000 0.999 321 K CA -0.487 55.895 56.287 0.160 0.000 0.924 321 K CB 0.778 33.389 32.500 0.185 0.000 1.028 321 K HN -0.049 nan 8.250 nan 0.000 0.466 322 D N 0.503 121.057 120.400 0.257 0.000 2.423 322 D HA -0.074 4.566 4.640 -0.000 0.000 0.238 322 D C 0.859 177.328 176.300 0.282 0.000 1.142 322 D CA -0.143 54.048 54.000 0.318 0.000 0.884 322 D CB 0.431 41.451 40.800 0.366 0.000 1.199 322 D HN 0.424 nan 8.370 nan 0.000 0.438 323 F N 1.528 121.621 119.950 0.239 0.000 2.408 323 F HA -0.056 4.471 4.527 -0.000 0.000 0.300 323 F C 1.977 178.003 175.800 0.376 0.000 1.090 323 F CA 0.723 58.894 58.000 0.285 0.000 1.427 323 F CB -1.278 37.787 39.000 0.108 0.000 1.070 323 F HN 0.272 nan 8.300 nan 0.000 0.549 324 S N 0.220 115.660 115.700 -0.434 0.000 2.507 324 S HA -0.168 4.302 4.470 -0.000 0.000 0.235 324 S C 1.936 176.439 174.600 -0.162 0.000 0.988 324 S CA 0.640 58.714 58.200 -0.210 0.000 0.944 324 S CB -1.313 61.847 63.200 -0.066 0.000 0.762 324 S HN 0.607 nan 8.310 nan 0.000 0.526 325 S N 1.057 116.503 115.700 -0.424 0.000 2.537 325 S HA 0.001 4.471 4.470 -0.000 0.000 0.240 325 S C 1.562 175.934 174.600 -0.381 0.000 0.981 325 S CA 0.579 58.245 58.200 -0.889 0.000 0.948 325 S CB -0.807 62.033 63.200 -0.600 0.000 0.759 325 S HN 0.420 nan 8.310 nan 0.000 0.531 326 V N 0.945 120.731 119.914 -0.213 0.000 2.546 326 V HA -0.161 3.959 4.120 -0.000 0.000 0.254 326 V C 1.735 177.811 176.094 -0.030 0.000 1.076 326 V CA 2.183 64.361 62.300 -0.203 0.000 1.087 326 V CB -0.902 30.806 31.823 -0.192 0.000 0.674 326 V HN 0.692 nan 8.190 nan 0.000 0.470 327 F N 0.479 120.365 119.950 -0.107 0.000 2.206 327 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 327 F C 2.373 178.173 175.800 0.000 0.000 1.090 327 F CA 2.226 60.213 58.000 -0.022 0.000 1.323 327 F CB -0.340 38.684 39.000 0.041 0.000 1.028 327 F HN 0.179 nan 8.300 nan 0.000 0.492 328 Q N -0.619 119.172 119.800 -0.016 0.000 2.096 328 Q HA -0.266 4.074 4.340 -0.000 0.000 0.204 328 Q C 2.245 178.232 176.000 -0.021 0.000 0.982 328 Q CA 2.086 57.893 55.803 0.006 0.000 0.850 328 Q CB -0.533 28.328 28.738 0.206 0.000 0.901 328 Q HN 0.520 nan 8.270 nan 0.000 0.422 329 F N 0.529 120.315 119.950 -0.274 0.000 2.216 329 F HA -0.165 4.361 4.527 -0.000 0.000 0.300 329 F C 1.566 177.216 175.800 -0.250 0.000 1.085 329 F CA 1.188 58.988 58.000 -0.333 0.000 1.326 329 F CB 0.041 38.655 39.000 -0.644 0.000 1.027 329 F HN 0.022 nan 8.300 nan 0.000 0.497 330 L N -0.546 120.503 121.223 -0.291 0.000 2.249 330 L HA 0.036 4.376 4.340 -0.000 0.000 0.207 330 L C 1.311 177.965 176.870 -0.359 0.000 1.090 330 L CA 0.106 54.738 54.840 -0.347 0.000 0.802 330 L CB -0.545 41.379 42.059 -0.224 0.000 0.947 330 L HN -0.170 nan 8.230 nan 0.000 0.453 331 R N 1.956 122.170 120.500 -0.476 0.000 2.538 331 R HA -0.037 4.303 4.340 -0.000 0.000 0.282 331 R C 0.253 176.407 176.300 -0.242 0.000 1.009 331 R CA 0.227 56.061 56.100 -0.443 0.000 1.063 331 R CB 0.475 30.405 30.300 -0.615 0.000 0.945 331 R HN 0.155 nan 8.270 nan 0.000 0.414 332 E N 0.000 120.096 120.200 -0.174 0.000 2.725 332 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 332 E CA 0.000 56.330 56.400 -0.116 0.000 0.976 332 E CB 0.000 29.645 29.700 -0.092 0.000 0.812 332 E HN 0.000 nan 8.360 nan 0.000 0.440