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 2qpq_1_C DATA FIRST_RESID 6 DATA SEQUENCE PNKPLDIIVT FPPGGGTDML ARLIGNYLTE SLGQTAVVEN RPGASGNVGA DATA SEQUENCE RLVADRAPDG YSLLMVNSSF AVNPGVFRNL PFDPKKDFAA VINVAYVPSV DATA SEQUENCE FVVPAGSKYK TLGELMAAAK QTNTQVTYGS cGNGTPQHLA GELLNVSAKT DATA SEQUENCE HMVHVPYKGc GPALNDVLGS QIGLAVVTAS SAIPFIKAGK LQALAVTSKE DATA SEQUENCE RSALLPEVPT VAEQGVAGYE LNQWHGLLVP GATPMAVRQK LYDGIAKVMQ DATA SEQUENCE RDDVQKKLAD LGYSTASDGP EVFQKMVETD IDRFSALTKQ IGLKVD 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.416 177.300 0.193 0.000 1.155 6 P CA 0.000 63.173 63.100 0.122 0.000 0.800 6 P CB 0.000 31.702 31.700 0.003 0.000 0.726 7 N N 1.089 119.955 118.700 0.276 0.000 2.571 7 N HA 0.027 4.767 4.740 -0.000 0.000 0.195 7 N C 0.483 176.051 175.510 0.097 0.000 1.040 7 N CA 0.039 53.167 53.050 0.130 0.000 0.890 7 N CB 0.954 39.480 38.487 0.066 0.000 1.233 7 N HN 0.351 nan 8.380 nan 0.000 0.435 8 K N 2.110 122.548 120.400 0.063 0.000 2.295 8 K HA 0.262 4.582 4.320 -0.000 0.000 0.270 8 K C -2.366 174.338 176.600 0.173 0.000 1.011 8 K CA -1.592 54.671 56.287 -0.039 0.000 0.953 8 K CB 0.723 32.949 32.500 -0.457 0.000 0.956 8 K HN -0.117 nan 8.250 nan 0.000 0.477 9 P HA -0.071 nan 4.420 nan 0.000 0.269 9 P C -0.763 176.666 177.300 0.216 0.000 1.217 9 P CA -0.235 62.940 63.100 0.125 0.000 0.783 9 P CB 0.402 32.139 31.700 0.061 0.000 0.898 10 L N 2.223 123.542 121.223 0.161 0.000 2.399 10 L HA 0.351 4.691 4.340 -0.000 0.000 0.266 10 L C 0.419 177.349 176.870 0.100 0.000 1.114 10 L CA 0.275 55.203 54.840 0.146 0.000 0.804 10 L CB 0.117 42.211 42.059 0.058 0.000 1.146 10 L HN 0.309 nan 8.230 nan 0.000 0.451 11 D N 1.851 122.309 120.400 0.096 0.000 2.471 11 D HA 0.389 5.029 4.640 -0.000 0.000 0.245 11 D C -0.887 175.447 176.300 0.057 0.000 1.116 11 D CA -0.190 53.850 54.000 0.067 0.000 0.853 11 D CB 0.524 41.364 40.800 0.066 0.000 1.123 11 D HN 0.294 nan 8.370 nan 0.000 0.540 12 I N 4.675 125.274 120.570 0.048 0.000 2.307 12 I HA 0.264 4.434 4.170 -0.000 0.000 0.289 12 I C -0.114 176.032 176.117 0.049 0.000 1.021 12 I CA -0.870 60.458 61.300 0.047 0.000 1.224 12 I CB 1.227 39.252 38.000 0.042 0.000 1.376 12 I HN 0.244 nan 8.210 nan 0.000 0.470 13 I N 7.646 128.248 120.570 0.054 0.000 2.312 13 I HA 0.200 4.370 4.170 -0.000 0.000 0.291 13 I C 0.246 176.403 176.117 0.067 0.000 1.031 13 I CA -0.460 60.873 61.300 0.054 0.000 1.293 13 I CB 1.136 39.167 38.000 0.052 0.000 1.403 13 I HN 0.151 nan 8.210 nan 0.000 0.484 14 V N 6.522 126.479 119.914 0.072 0.000 2.465 14 V HA 0.180 4.300 4.120 -0.000 0.000 0.279 14 V C 1.467 177.618 176.094 0.096 0.000 1.045 14 V CA -0.393 61.970 62.300 0.105 0.000 0.938 14 V CB 1.213 33.102 31.823 0.111 0.000 0.986 14 V HN 0.879 nan 8.190 nan 0.000 0.467 15 T N 0.530 115.169 114.554 0.142 0.000 3.085 15 T HA 0.177 4.527 4.350 -0.000 0.000 0.263 15 T C 0.168 174.736 174.700 -0.220 0.000 1.127 15 T CA 0.686 62.803 62.100 0.029 0.000 1.103 15 T CB -0.202 68.754 68.868 0.146 0.000 0.921 15 T HN 0.274 nan 8.240 nan 0.000 0.510 16 F N 1.016 121.009 119.950 0.072 0.000 2.611 16 F HA 0.616 5.143 4.527 -0.000 0.000 0.324 16 F C -2.618 173.219 175.800 0.062 0.000 1.061 16 F CA -2.830 55.212 58.000 0.071 0.000 0.954 16 F CB 1.538 40.586 39.000 0.080 0.000 1.301 16 F HN -0.246 nan 8.300 nan 0.000 0.482 17 P HA 0.257 nan 4.420 nan 0.000 0.274 17 P C -2.649 174.733 177.300 0.137 0.000 1.256 17 P CA -1.208 61.976 63.100 0.139 0.000 0.795 17 P CB -0.015 31.756 31.700 0.118 0.000 1.038 18 P HA 0.103 nan 4.420 nan 0.000 0.269 18 P C 0.909 178.259 177.300 0.083 0.000 1.217 18 P CA 0.982 64.130 63.100 0.080 0.000 0.783 18 P CB -0.011 31.724 31.700 0.057 0.000 0.898 19 G N -0.224 108.619 108.800 0.072 0.000 2.195 19 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.246 19 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.246 19 G C 0.556 175.504 174.900 0.081 0.000 0.984 19 G CA -0.112 45.029 45.100 0.069 0.000 0.633 19 G HN 0.908 nan 8.290 nan 0.000 0.525 20 G N -0.906 107.951 108.800 0.095 0.000 2.511 20 G HA2 0.616 4.576 3.960 -0.000 0.000 0.316 20 G HA3 0.616 4.576 3.960 -0.000 0.000 0.316 20 G C 1.239 176.194 174.900 0.092 0.000 1.210 20 G CA 0.296 45.454 45.100 0.096 0.000 0.969 20 G HN 1.084 nan 8.290 nan 0.000 0.492 21 G N -0.711 108.161 108.800 0.120 0.000 2.418 21 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 21 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 21 G C 1.710 176.609 174.900 -0.002 0.000 1.158 21 G CA 1.864 47.031 45.100 0.111 0.000 0.771 21 G HN 0.600 nan 8.290 nan 0.000 0.545 22 T N 0.617 115.240 114.554 0.114 0.000 2.652 22 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 22 T C 1.993 176.752 174.700 0.098 0.000 1.039 22 T CA 1.728 63.925 62.100 0.162 0.000 1.153 22 T CB -0.388 68.610 68.868 0.217 0.000 0.863 22 T HN 0.453 nan 8.240 nan 0.000 0.428 23 D N 0.625 121.089 120.400 0.106 0.000 2.104 23 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 23 D C 2.161 178.476 176.300 0.025 0.000 0.994 23 D CA 1.046 55.092 54.000 0.077 0.000 0.830 23 D CB -0.256 40.596 40.800 0.088 0.000 0.959 23 D HN 0.128 nan 8.370 nan 0.000 0.452 24 M N 0.088 119.687 119.600 -0.001 0.000 2.108 24 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 24 M C 1.934 178.181 176.300 -0.087 0.000 1.066 24 M CA 1.378 56.652 55.300 -0.044 0.000 1.107 24 M CB -0.490 32.072 32.600 -0.064 0.000 1.356 24 M HN 0.219 nan 8.290 nan 0.000 0.406 25 L N 0.011 121.153 121.223 -0.135 0.000 2.072 25 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 25 L C 2.768 179.602 176.870 -0.059 0.000 1.079 25 L CA 1.049 55.796 54.840 -0.155 0.000 0.752 25 L CB -0.962 40.962 42.059 -0.226 0.000 0.906 25 L HN 0.347 nan 8.230 nan 0.000 0.436 26 A N 0.308 123.119 122.820 -0.015 0.000 1.883 26 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 26 A C 2.385 179.973 177.584 0.008 0.000 1.186 26 A CA 1.685 53.730 52.037 0.014 0.000 0.624 26 A CB -0.508 18.517 19.000 0.042 0.000 0.822 26 A HN 0.331 nan 8.150 nan 0.000 0.444 27 R N -1.302 119.199 120.500 0.002 0.000 2.092 27 R HA -0.056 4.284 4.340 -0.000 0.000 0.231 27 R C 2.079 178.373 176.300 -0.010 0.000 1.119 27 R CA 1.154 57.252 56.100 -0.005 0.000 0.970 27 R CB -0.545 29.752 30.300 -0.006 0.000 0.864 27 R HN 0.471 nan 8.270 nan 0.000 0.440 28 L N 1.418 122.641 121.223 0.000 0.000 1.989 28 L HA -0.158 4.182 4.340 -0.000 0.000 0.211 28 L C 2.013 178.959 176.870 0.127 0.000 1.071 28 L CA 1.678 56.551 54.840 0.055 0.000 0.749 28 L CB -0.447 41.632 42.059 0.033 0.000 0.890 28 L HN 0.090 nan 8.230 nan 0.000 0.431 29 I N -0.619 119.991 120.570 0.067 0.000 2.163 29 I HA -0.259 3.911 4.170 -0.000 0.000 0.243 29 I C 2.473 178.628 176.117 0.063 0.000 1.085 29 I CA 1.459 62.801 61.300 0.070 0.000 1.347 29 I CB -1.081 36.927 38.000 0.013 0.000 1.044 29 I HN 0.430 nan 8.210 nan 0.000 0.408 30 G N 0.432 109.247 108.800 0.024 0.000 2.440 30 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 30 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 30 G C 1.362 176.245 174.900 -0.028 0.000 1.154 30 G CA 1.211 46.314 45.100 0.004 0.000 0.767 30 G HN 0.444 nan 8.290 nan 0.000 0.552 31 N N -0.545 118.109 118.700 -0.077 0.000 2.036 31 N HA -0.173 4.567 4.740 -0.000 0.000 0.195 31 N C 2.020 177.363 175.510 -0.279 0.000 1.037 31 N CA 1.662 54.581 53.050 -0.217 0.000 0.855 31 N CB -0.276 38.003 38.487 -0.347 0.000 1.033 31 N HN 0.435 nan 8.380 nan 0.000 0.423 32 Y N 0.952 121.235 120.300 -0.029 0.000 2.263 32 Y HA 0.032 4.582 4.550 -0.000 0.000 0.292 32 Y C 2.135 178.018 175.900 -0.029 0.000 1.130 32 Y CA 0.512 58.594 58.100 -0.031 0.000 1.179 32 Y CB -0.374 38.062 38.460 -0.040 0.000 0.998 32 Y HN 0.051 nan 8.280 nan 0.000 0.532 33 L N -0.763 120.520 121.223 0.100 0.000 2.079 33 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 33 L C 2.249 179.132 176.870 0.023 0.000 1.081 33 L CA 1.769 56.635 54.840 0.044 0.000 0.752 33 L CB -0.923 41.151 42.059 0.024 0.000 0.896 33 L HN 0.275 nan 8.230 nan 0.000 0.433 34 T N -0.735 113.822 114.554 0.005 0.000 2.652 34 T HA -0.159 4.190 4.350 -0.000 0.000 0.267 34 T C 0.795 175.495 174.700 -0.000 0.000 1.039 34 T CA 0.895 62.993 62.100 -0.003 0.000 1.153 34 T CB -0.225 68.629 68.868 -0.023 0.000 0.863 34 T HN 0.396 nan 8.240 nan 0.000 0.428 35 E N 0.670 120.866 120.200 -0.007 0.000 2.435 35 E HA 0.223 4.573 4.350 -0.000 0.000 0.256 35 E C 1.141 177.758 176.600 0.027 0.000 1.245 35 E CA 0.492 56.897 56.400 0.008 0.000 0.989 35 E CB 0.267 29.972 29.700 0.009 0.000 0.983 35 E HN 0.297 nan 8.360 nan 0.000 0.480 36 S N -0.769 114.948 115.700 0.027 0.000 1.619 36 S HA -0.262 4.208 4.470 -0.000 0.000 0.235 36 S C -0.073 174.537 174.600 0.016 0.000 0.805 36 S CA 1.623 59.839 58.200 0.026 0.000 1.403 36 S CB -1.256 61.968 63.200 0.040 0.000 1.782 36 S HN 0.415 nan 8.310 nan 0.000 0.524 37 L N 1.686 122.918 121.223 0.016 0.000 2.388 37 L HA 0.863 5.203 4.340 -0.000 0.000 0.267 37 L C 1.282 178.163 176.870 0.019 0.000 0.995 37 L CA -0.216 54.631 54.840 0.012 0.000 0.864 37 L CB -0.138 41.921 42.059 0.001 0.000 1.216 37 L HN 0.905 nan 8.230 nan 0.000 0.430 38 G N 1.498 110.311 108.800 0.023 0.000 3.397 38 G HA2 0.368 4.328 3.960 -0.000 0.000 0.248 38 G HA3 0.368 4.328 3.960 -0.000 0.000 0.248 38 G C 0.428 175.343 174.900 0.026 0.000 1.284 38 G CA 0.097 45.211 45.100 0.022 0.000 1.570 38 G HN 0.750 nan 8.290 nan 0.000 0.587 39 Q N -1.545 118.274 119.800 0.031 0.000 2.648 39 Q HA 0.247 4.586 4.340 -0.000 0.000 0.300 39 Q C -0.959 175.059 176.000 0.030 0.000 0.954 39 Q CA -0.753 55.069 55.803 0.032 0.000 0.757 39 Q CB -0.276 28.490 28.738 0.046 0.000 1.482 39 Q HN -0.043 nan 8.270 nan 0.000 0.437 40 T N 1.538 116.108 114.554 0.026 0.000 2.784 40 T HA 0.417 4.767 4.350 -0.000 0.000 0.291 40 T C 0.127 174.846 174.700 0.032 0.000 0.942 40 T CA 0.329 62.441 62.100 0.019 0.000 1.161 40 T CB -0.024 68.852 68.868 0.014 0.000 0.885 40 T HN 0.581 nan 8.240 nan 0.000 0.534 41 A N 4.695 127.530 122.820 0.024 0.000 2.437 41 A HA 0.462 4.782 4.320 -0.000 0.000 0.303 41 A C 0.440 178.037 177.584 0.022 0.000 1.324 41 A CA -0.651 51.403 52.037 0.029 0.000 0.983 41 A CB -0.222 18.790 19.000 0.020 0.000 1.142 41 A HN 0.734 nan 8.150 nan 0.000 0.541 42 V N 3.752 123.684 119.914 0.030 0.000 2.555 42 V HA 0.163 4.283 4.120 -0.000 0.000 0.286 42 V C 0.279 176.389 176.094 0.027 0.000 1.044 42 V CA -0.069 62.245 62.300 0.024 0.000 1.026 42 V CB 1.133 32.972 31.823 0.026 0.000 0.981 42 V HN 0.536 nan 8.190 nan 0.000 0.480 43 V N 6.005 125.932 119.914 0.021 0.000 2.384 43 V HA 0.512 4.632 4.120 -0.000 0.000 0.287 43 V C -0.117 175.994 176.094 0.028 0.000 1.020 43 V CA -0.536 61.780 62.300 0.026 0.000 0.850 43 V CB 1.486 33.322 31.823 0.022 0.000 0.987 43 V HN 1.083 nan 8.190 nan 0.000 0.436 44 E N 3.770 123.991 120.200 0.034 0.000 2.314 44 E HA 0.500 4.850 4.350 -0.000 0.000 0.272 44 E C -1.330 175.294 176.600 0.040 0.000 0.884 44 E CA -0.978 55.442 56.400 0.033 0.000 0.753 44 E CB 1.873 31.590 29.700 0.028 0.000 1.213 44 E HN 0.537 nan 8.360 nan 0.000 0.432 45 N N 2.475 121.198 118.700 0.039 0.000 2.444 45 N HA 0.210 4.950 4.740 -0.000 0.000 0.271 45 N C -0.642 174.886 175.510 0.029 0.000 1.069 45 N CA -0.510 52.566 53.050 0.044 0.000 0.965 45 N CB 0.912 39.430 38.487 0.052 0.000 1.092 45 N HN 0.315 nan 8.380 nan 0.000 0.476 46 R N 2.418 122.930 120.500 0.021 0.000 2.651 46 R HA 0.328 4.668 4.340 -0.000 0.000 0.282 46 R C -2.394 173.887 176.300 -0.030 0.000 1.565 46 R CA -1.354 54.748 56.100 0.004 0.000 1.661 46 R CB 0.951 31.259 30.300 0.012 0.000 1.189 46 R HN 0.477 nan 8.270 nan 0.000 0.621 47 P HA 0.486 nan 4.420 nan 0.000 0.282 47 P C -0.042 177.197 177.300 -0.102 0.000 1.287 47 P CA -0.184 62.843 63.100 -0.122 0.000 0.792 47 P CB 1.139 32.789 31.700 -0.082 0.000 1.163 48 G N -1.678 107.038 108.800 -0.141 0.000 2.957 48 G HA2 0.440 4.400 3.960 -0.000 0.000 0.636 48 G HA3 0.440 4.400 3.960 -0.000 0.000 0.636 48 G C -0.058 174.792 174.900 -0.084 0.000 1.401 48 G CA 0.350 45.407 45.100 -0.072 0.000 0.941 48 G HN 0.753 nan 8.290 nan 0.000 0.610 49 A N 1.426 124.233 122.820 -0.022 0.000 2.739 49 A HA 0.250 4.570 4.320 -0.000 0.000 0.296 49 A C 1.708 179.269 177.584 -0.040 0.000 1.488 49 A CA 1.791 53.840 52.037 0.021 0.000 0.746 49 A CB -1.783 17.179 19.000 -0.063 0.000 1.047 49 A HN 2.634 nan 8.150 nan 0.000 0.477 50 S N -3.235 112.443 115.700 -0.038 0.000 3.587 50 S HA 0.057 4.527 4.470 -0.000 0.000 0.337 50 S C 2.379 176.844 174.600 -0.225 0.000 1.119 50 S CA 1.938 60.108 58.200 -0.050 0.000 0.976 50 S CB -1.703 61.672 63.200 0.293 0.000 0.922 50 S HN 2.852 nan 8.310 nan 0.000 0.503 51 G N 0.372 108.944 108.800 -0.380 0.000 2.175 51 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.244 51 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.244 51 G C 0.551 175.402 174.900 -0.081 0.000 0.982 51 G CA 0.392 45.342 45.100 -0.250 0.000 0.641 51 G HN 0.544 nan 8.290 nan 0.000 0.527 52 N N 0.251 118.885 118.700 -0.111 0.000 2.270 52 N HA 0.008 4.748 4.740 -0.000 0.000 0.181 52 N C 2.351 177.915 175.510 0.091 0.000 1.016 52 N CA 1.402 54.461 53.050 0.015 0.000 0.870 52 N CB -0.279 38.068 38.487 -0.233 0.000 0.979 52 N HN 0.383 nan 8.380 nan 0.000 0.431 53 V N 0.990 120.907 119.914 0.004 0.000 2.261 53 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 53 V C 2.448 178.563 176.094 0.035 0.000 1.047 53 V CA 2.179 64.494 62.300 0.024 0.000 1.015 53 V CB -1.236 30.583 31.823 -0.006 0.000 0.642 53 V HN 0.335 nan 8.190 nan 0.000 0.446 54 G N -0.614 108.191 108.800 0.009 0.000 2.421 54 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 54 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 54 G C 1.795 176.718 174.900 0.038 0.000 1.171 54 G CA 1.150 46.262 45.100 0.021 0.000 0.775 54 G HN 0.621 nan 8.290 nan 0.000 0.543 55 A N 0.613 123.442 122.820 0.015 0.000 1.883 55 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 55 A C 2.350 179.910 177.584 -0.040 0.000 1.186 55 A CA 1.980 53.979 52.037 -0.065 0.000 0.624 55 A CB -0.543 18.240 19.000 -0.362 0.000 0.822 55 A HN 0.343 nan 8.150 nan 0.000 0.444 56 R N -0.758 119.755 120.500 0.022 0.000 2.091 56 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 56 R C 2.108 178.444 176.300 0.061 0.000 1.136 56 R CA 1.843 58.019 56.100 0.127 0.000 0.959 56 R CB -0.553 29.893 30.300 0.244 0.000 0.856 56 R HN 0.452 nan 8.270 nan 0.000 0.437 57 L N 0.771 122.027 121.223 0.055 0.000 1.990 57 L HA -0.188 4.152 4.340 -0.000 0.000 0.213 57 L C 2.254 179.137 176.870 0.023 0.000 1.072 57 L CA 1.691 56.553 54.840 0.037 0.000 0.755 57 L CB -0.503 41.579 42.059 0.037 0.000 0.889 57 L HN 0.003 nan 8.230 nan 0.000 0.432 58 V N -0.185 119.755 119.914 0.044 0.000 2.358 58 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 58 V C 2.767 178.816 176.094 -0.074 0.000 1.047 58 V CA 1.451 63.772 62.300 0.036 0.000 1.035 58 V CB -1.346 30.549 31.823 0.121 0.000 0.658 58 V HN 0.607 nan 8.190 nan 0.000 0.452 59 A N -0.146 122.564 122.820 -0.183 0.000 1.986 59 A HA -0.273 4.046 4.320 -0.000 0.000 0.220 59 A C 1.845 179.305 177.584 -0.206 0.000 1.171 59 A CA 2.184 53.957 52.037 -0.441 0.000 0.640 59 A CB -0.535 18.170 19.000 -0.492 0.000 0.811 59 A HN 0.540 nan 8.150 nan 0.000 0.451 60 D N -0.894 119.450 120.400 -0.093 0.000 2.349 60 D HA 0.044 4.684 4.640 -0.000 0.000 0.215 60 D C 0.821 177.098 176.300 -0.038 0.000 1.016 60 D CA 0.178 54.150 54.000 -0.046 0.000 0.870 60 D CB 0.043 40.838 40.800 -0.009 0.000 0.917 60 D HN 0.192 nan 8.370 nan 0.000 0.524 61 R N 0.656 121.131 120.500 -0.043 0.000 2.577 61 R HA 0.521 4.861 4.340 -0.000 0.000 0.269 61 R C 0.213 176.500 176.300 -0.021 0.000 1.084 61 R CA -0.510 55.578 56.100 -0.019 0.000 1.163 61 R CB 0.307 30.607 30.300 0.000 0.000 1.100 61 R HN -0.065 nan 8.270 nan 0.000 0.547 62 A N 3.181 126.002 122.820 0.001 0.000 2.498 62 A HA 0.184 4.504 4.320 -0.000 0.000 0.239 62 A C -1.726 175.865 177.584 0.012 0.000 1.068 62 A CA -0.838 51.203 52.037 0.007 0.000 0.766 62 A CB -0.244 18.770 19.000 0.024 0.000 1.003 62 A HN 0.413 nan 8.150 nan 0.000 0.497 63 P HA 0.153 nan 4.420 nan 0.000 0.212 63 P C -0.843 176.467 177.300 0.017 0.000 1.816 63 P CA 0.036 63.132 63.100 -0.008 0.000 0.944 63 P CB -0.007 31.678 31.700 -0.025 0.000 1.896 64 D N -1.202 119.231 120.400 0.056 0.000 2.433 64 D HA 0.156 4.796 4.640 -0.000 0.000 0.211 64 D C 1.443 177.756 176.300 0.021 0.000 1.114 64 D CA -0.034 54.026 54.000 0.100 0.000 0.837 64 D CB -0.374 40.560 40.800 0.223 0.000 0.984 64 D HN 0.247 nan 8.370 nan 0.000 0.505 65 G N 0.047 108.826 108.800 -0.035 0.000 2.176 65 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.253 65 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.253 65 G C 0.584 175.339 174.900 -0.242 0.000 0.979 65 G CA 0.422 45.428 45.100 -0.156 0.000 0.641 65 G HN 0.381 nan 8.290 nan 0.000 0.530 66 Y N 1.431 121.733 120.300 0.003 0.000 2.523 66 Y HA 0.423 4.973 4.550 -0.000 0.000 0.279 66 Y C 1.548 177.452 175.900 0.007 0.000 1.139 66 Y CA 0.990 59.093 58.100 0.005 0.000 1.296 66 Y CB 0.718 39.179 38.460 0.002 0.000 1.045 66 Y HN 0.242 nan 8.280 nan 0.000 0.538 67 S N 1.193 116.967 115.700 0.123 0.000 2.456 67 S HA 0.627 5.097 4.470 -0.000 0.000 0.316 67 S C -0.923 173.705 174.600 0.047 0.000 1.089 67 S CA -0.548 57.698 58.200 0.077 0.000 1.101 67 S CB 1.097 64.335 63.200 0.064 0.000 0.995 67 S HN -0.010 nan 8.310 nan 0.000 0.468 68 L N 2.620 123.872 121.223 0.048 0.000 2.354 68 L HA 0.688 5.028 4.340 -0.000 0.000 0.264 68 L C -0.966 175.937 176.870 0.056 0.000 1.008 68 L CA -0.735 54.131 54.840 0.044 0.000 0.819 68 L CB 1.351 43.430 42.059 0.033 0.000 1.339 68 L HN 0.490 nan 8.230 nan 0.000 0.420 69 L N 2.133 123.391 121.223 0.058 0.000 2.325 69 L HA 0.660 5.000 4.340 -0.000 0.000 0.281 69 L C -0.587 176.313 176.870 0.051 0.000 1.004 69 L CA -0.470 54.401 54.840 0.052 0.000 0.823 69 L CB 1.423 43.502 42.059 0.033 0.000 1.236 69 L HN 0.687 nan 8.230 nan 0.000 0.415 70 M N 6.757 126.406 119.600 0.082 0.000 2.120 70 M HA 0.563 5.043 4.480 -0.000 0.000 0.354 70 M C -0.941 175.457 176.300 0.164 0.000 1.287 70 M CA -0.242 55.129 55.300 0.120 0.000 1.103 70 M CB 0.715 33.386 32.600 0.119 0.000 1.623 70 M HN 0.415 nan 8.290 nan 0.000 0.471 71 V N 3.868 123.902 119.914 0.199 0.000 2.960 71 V HA 0.760 4.880 4.120 -0.000 0.000 0.315 71 V C -0.628 175.639 176.094 0.289 0.000 1.087 71 V CA -0.834 61.621 62.300 0.258 0.000 0.982 71 V CB 1.818 33.751 31.823 0.183 0.000 1.039 71 V HN 0.979 nan 8.190 nan 0.000 0.437 72 N N 0.335 119.125 118.700 0.151 0.000 2.890 72 N HA 0.289 5.029 4.740 -0.000 0.000 0.317 72 N C 0.591 175.740 175.510 -0.603 0.000 1.355 72 N CA -0.229 52.687 53.050 -0.225 0.000 0.803 72 N CB 1.790 40.012 38.487 -0.443 0.000 1.465 72 N HN 0.511 nan 8.380 nan 0.000 0.591 73 S N 0.160 115.138 115.700 -1.203 0.000 2.423 73 S HA -0.159 4.310 4.470 -0.000 0.000 0.238 73 S C 1.750 176.081 174.600 -0.448 0.000 1.028 73 S CA 1.341 58.739 58.200 -1.337 0.000 1.000 73 S CB -0.466 62.148 63.200 -0.977 0.000 0.797 73 S HN 0.569 nan 8.310 nan 0.000 0.487 74 S N 1.119 116.668 115.700 -0.251 0.000 2.392 74 S HA -0.179 4.291 4.470 -0.000 0.000 0.232 74 S C 1.422 176.104 174.600 0.136 0.000 1.041 74 S CA 1.362 59.566 58.200 0.007 0.000 1.026 74 S CB -0.535 62.802 63.200 0.229 0.000 0.845 74 S HN 0.644 nan 8.310 nan 0.000 0.465 75 F N 2.216 122.202 119.950 0.060 0.000 2.154 75 F HA -0.229 4.298 4.527 -0.000 0.000 0.301 75 F C 2.192 178.102 175.800 0.184 0.000 1.087 75 F CA 1.292 59.364 58.000 0.120 0.000 1.274 75 F CB -0.405 38.684 39.000 0.148 0.000 1.009 75 F HN 0.205 nan 8.300 nan 0.000 0.485 76 A N -1.003 122.060 122.820 0.404 0.000 2.123 76 A HA 0.084 4.404 4.320 -0.000 0.000 0.214 76 A C 2.076 179.907 177.584 0.411 0.000 1.152 76 A CA 1.072 53.381 52.037 0.453 0.000 0.728 76 A CB -0.871 18.552 19.000 0.705 0.000 0.814 76 A HN 0.249 nan 8.150 nan 0.000 0.464 77 V N 0.587 120.649 119.914 0.248 0.000 2.488 77 V HA -0.214 3.905 4.120 -0.000 0.000 0.246 77 V C 2.039 178.197 176.094 0.106 0.000 1.046 77 V CA 1.879 64.239 62.300 0.101 0.000 1.053 77 V CB -1.070 30.667 31.823 -0.142 0.000 0.679 77 V HN 0.619 nan 8.190 nan 0.000 0.458 78 N N 0.611 119.374 118.700 0.104 0.000 2.104 78 N HA -0.155 4.585 4.740 -0.000 0.000 0.190 78 N C -0.836 174.773 175.510 0.165 0.000 1.024 78 N CA 1.522 54.693 53.050 0.201 0.000 0.853 78 N CB -0.897 37.606 38.487 0.026 0.000 1.008 78 N HN 0.421 nan 8.380 nan 0.000 0.424 79 P HA -0.109 nan 4.420 nan 0.000 0.218 79 P C 1.250 178.579 177.300 0.048 0.000 1.148 79 P CA 1.220 64.320 63.100 0.002 0.000 0.822 79 P CB -0.230 31.460 31.700 -0.017 0.000 0.784 80 G N -0.571 108.270 108.800 0.068 0.000 2.494 80 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.216 80 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.216 80 G C 1.346 176.258 174.900 0.019 0.000 1.140 80 G CA 0.805 45.934 45.100 0.048 0.000 0.801 80 G HN 0.364 nan 8.290 nan 0.000 0.536 81 V N -3.737 116.190 119.914 0.021 0.000 3.644 81 V HA 0.507 4.627 4.120 -0.000 0.000 0.267 81 V C 0.388 176.347 176.094 -0.226 0.000 1.277 81 V CA -0.502 61.736 62.300 -0.103 0.000 1.096 81 V CB -0.512 31.214 31.823 -0.161 0.000 0.828 81 V HN -0.010 nan 8.190 nan 0.000 0.446 82 F N 1.307 121.225 119.950 -0.054 0.000 2.408 82 F HA 0.619 5.146 4.527 -0.000 0.000 0.344 82 F C 1.672 177.431 175.800 -0.068 0.000 1.112 82 F CA -0.689 57.272 58.000 -0.066 0.000 1.096 82 F CB 1.618 40.558 39.000 -0.099 0.000 1.129 82 F HN -0.176 nan 8.300 nan 0.000 0.486 83 R N 1.321 121.867 120.500 0.076 0.000 2.075 83 R HA -0.020 4.320 4.340 -0.000 0.000 0.232 83 R C -0.231 176.085 176.300 0.026 0.000 1.126 83 R CA 1.085 57.204 56.100 0.031 0.000 0.963 83 R CB -0.087 30.219 30.300 0.010 0.000 0.858 83 R HN 0.530 nan 8.270 nan 0.000 0.435 84 N N 0.963 119.683 118.700 0.033 0.000 2.750 84 N HA 0.109 4.849 4.740 -0.000 0.000 0.253 84 N C -1.358 174.104 175.510 -0.079 0.000 1.408 84 N CA -0.365 52.675 53.050 -0.018 0.000 0.780 84 N CB 1.419 39.900 38.487 -0.010 0.000 1.191 84 N HN -0.056 nan 8.380 nan 0.000 0.511 85 L N 2.971 124.098 121.223 -0.160 0.000 2.455 85 L HA 0.186 4.526 4.340 -0.000 0.000 0.272 85 L C -1.146 175.469 176.870 -0.425 0.000 1.174 85 L CA -0.985 53.608 54.840 -0.410 0.000 0.869 85 L CB 0.301 42.041 42.059 -0.532 0.000 1.130 85 L HN 0.279 nan 8.230 nan 0.000 0.474 86 P HA 0.125 nan 4.420 nan 0.000 0.253 86 P C -1.145 176.150 177.300 -0.007 0.000 1.508 86 P CA 0.172 63.172 63.100 -0.166 0.000 0.883 86 P CB -0.446 31.240 31.700 -0.023 0.000 1.519 87 F N -3.427 116.550 119.950 0.045 0.000 2.807 87 F HA 0.532 5.058 4.527 -0.000 0.000 0.316 87 F C -1.411 174.446 175.800 0.095 0.000 1.162 87 F CA -1.707 56.344 58.000 0.086 0.000 0.910 87 F CB 0.296 39.405 39.000 0.183 0.000 1.314 87 F HN -0.378 nan 8.300 nan 0.000 0.454 88 D N 2.666 123.300 120.400 0.390 0.000 2.317 88 D HA 0.366 5.006 4.640 -0.000 0.000 0.234 88 D C -1.797 174.803 176.300 0.500 0.000 1.112 88 D CA -2.471 51.702 54.000 0.289 0.000 0.840 88 D CB 1.966 42.870 40.800 0.174 0.000 1.078 88 D HN 0.298 nan 8.370 nan 0.000 0.486 89 P HA -0.074 nan 4.420 nan 0.000 0.223 89 P C 0.739 178.325 177.300 0.477 0.000 1.151 89 P CA 0.870 64.234 63.100 0.441 0.000 0.787 89 P CB 0.751 32.487 31.700 0.060 0.000 0.788 90 K N -0.047 120.538 120.400 0.308 0.000 2.214 90 K HA 0.092 4.412 4.320 -0.000 0.000 0.201 90 K C 2.068 178.784 176.600 0.192 0.000 1.049 90 K CA 0.733 57.154 56.287 0.223 0.000 0.978 90 K CB 0.179 32.756 32.500 0.128 0.000 0.842 90 K HN 0.085 nan 8.250 nan 0.000 0.474 91 K N 0.473 120.975 120.400 0.170 0.000 2.323 91 K HA 0.022 4.342 4.320 -0.000 0.000 0.197 91 K C 0.642 177.269 176.600 0.046 0.000 1.043 91 K CA 0.671 57.013 56.287 0.092 0.000 0.997 91 K CB 0.341 32.879 32.500 0.063 0.000 0.807 91 K HN 0.018 nan 8.250 nan 0.000 0.497 92 D N -0.021 120.418 120.400 0.065 0.000 2.349 92 D HA 0.083 4.723 4.640 -0.000 0.000 0.215 92 D C -0.292 175.620 176.300 -0.647 0.000 1.016 92 D CA 0.571 54.423 54.000 -0.245 0.000 0.870 92 D CB 0.191 40.828 40.800 -0.272 0.000 0.917 92 D HN -0.004 nan 8.370 nan 0.000 0.524 93 F N 0.026 119.997 119.950 0.036 0.000 2.576 93 F HA 0.645 5.172 4.527 -0.000 0.000 0.313 93 F C -0.128 175.628 175.800 -0.074 0.000 1.078 93 F CA -1.382 56.595 58.000 -0.038 0.000 0.921 93 F CB 1.852 40.814 39.000 -0.063 0.000 1.232 93 F HN -0.326 nan 8.300 nan 0.000 0.459 94 A N 1.400 124.250 122.820 0.051 0.000 2.374 94 A HA 0.857 5.177 4.320 -0.000 0.000 0.305 94 A C -0.850 176.686 177.584 -0.080 0.000 1.053 94 A CA -0.734 51.285 52.037 -0.029 0.000 0.726 94 A CB 0.960 19.942 19.000 -0.030 0.000 1.229 94 A HN 1.017 nan 8.150 nan 0.000 0.431 95 A N 1.550 124.270 122.820 -0.167 0.000 2.407 95 A HA 0.542 4.862 4.320 -0.000 0.000 0.248 95 A C 0.719 178.309 177.584 0.011 0.000 1.082 95 A CA 0.008 51.923 52.037 -0.202 0.000 0.785 95 A CB 0.313 19.005 19.000 -0.514 0.000 1.020 95 A HN 1.210 nan 8.150 nan 0.000 0.489 96 V N 2.035 122.034 119.914 0.142 0.000 2.721 96 V HA 0.346 4.465 4.120 -0.000 0.000 0.236 96 V C 0.627 176.886 176.094 0.275 0.000 1.116 96 V CA 1.007 63.407 62.300 0.166 0.000 1.148 96 V CB -0.093 31.803 31.823 0.120 0.000 0.886 96 V HN 0.775 nan 8.190 nan 0.000 0.490 97 I N 0.347 121.101 120.570 0.306 0.000 2.743 97 I HA 0.319 4.489 4.170 -0.000 0.000 0.292 97 I C -1.498 174.413 176.117 -0.343 0.000 1.343 97 I CA -0.429 60.954 61.300 0.138 0.000 1.038 97 I CB 2.045 40.129 38.000 0.139 0.000 1.311 97 I HN 0.273 nan 8.210 nan 0.000 0.426 98 N N 6.104 124.305 118.700 -0.833 0.000 2.419 98 N HA 0.300 5.040 4.740 -0.000 0.000 0.264 98 N C 0.470 175.719 175.510 -0.435 0.000 1.031 98 N CA -0.328 52.072 53.050 -1.085 0.000 0.951 98 N CB 1.707 39.333 38.487 -1.434 0.000 1.101 98 N HN 0.556 nan 8.380 nan 0.000 0.488 99 V N 1.145 120.884 119.914 -0.293 0.000 3.523 99 V HA 0.584 4.704 4.120 -0.000 0.000 0.255 99 V C 0.403 176.432 176.094 -0.108 0.000 1.226 99 V CA 0.422 62.626 62.300 -0.160 0.000 1.092 99 V CB -0.238 31.510 31.823 -0.125 0.000 0.817 99 V HN 0.652 nan 8.190 nan 0.000 0.458 100 A N -1.064 121.696 122.820 -0.101 0.000 2.594 100 A HA 0.775 5.095 4.320 -0.000 0.000 0.296 100 A C -1.843 175.810 177.584 0.115 0.000 1.061 100 A CA -0.536 51.519 52.037 0.031 0.000 0.689 100 A CB 0.902 19.877 19.000 -0.042 0.000 1.280 100 A HN 0.258 nan 8.150 nan 0.000 0.406 101 Y N -0.252 120.240 120.300 0.319 0.000 2.487 101 Y HA 0.662 5.212 4.550 -0.000 0.000 0.337 101 Y C 0.151 176.245 175.900 0.323 0.000 1.076 101 Y CA -0.597 57.716 58.100 0.355 0.000 1.115 101 Y CB 2.318 40.908 38.460 0.218 0.000 1.235 101 Y HN 0.627 nan 8.280 nan 0.000 0.468 102 V N 5.459 125.649 119.914 0.460 0.000 2.569 102 V HA 0.538 4.658 4.120 -0.000 0.000 0.301 102 V C -2.583 173.579 176.094 0.113 0.000 1.044 102 V CA -2.568 59.805 62.300 0.121 0.000 0.874 102 V CB 2.052 33.736 31.823 -0.231 0.000 1.002 102 V HN 0.548 nan 8.190 nan 0.000 0.424 103 P HA 0.345 nan 4.420 nan 0.000 0.276 103 P C -0.479 176.840 177.300 0.033 0.000 1.244 103 P CA -0.102 63.039 63.100 0.069 0.000 0.801 103 P CB 1.002 32.741 31.700 0.064 0.000 1.006 104 S N -0.246 115.480 115.700 0.044 0.000 2.632 104 S HA 0.421 4.890 4.470 -0.000 0.000 0.271 104 S C -0.183 174.441 174.600 0.041 0.000 1.260 104 S CA -0.579 57.623 58.200 0.003 0.000 1.010 104 S CB 0.951 64.126 63.200 -0.042 0.000 0.965 104 S HN 0.414 nan 8.310 nan 0.000 0.534 105 V N 2.689 122.603 119.914 -0.001 0.000 2.656 105 V HA 0.561 4.681 4.120 -0.000 0.000 0.307 105 V C -1.737 174.362 176.094 0.009 0.000 1.051 105 V CA -0.864 61.477 62.300 0.068 0.000 0.893 105 V CB 1.195 33.050 31.823 0.052 0.000 0.999 105 V HN 0.752 nan 8.190 nan 0.000 0.426 106 F N 6.638 126.575 119.950 -0.022 0.000 2.413 106 F HA 0.527 5.054 4.527 -0.000 0.000 0.359 106 F C 0.440 176.233 175.800 -0.012 0.000 1.122 106 F CA -0.172 57.808 58.000 -0.032 0.000 1.160 106 F CB 1.311 40.263 39.000 -0.081 0.000 1.146 106 F HN 0.467 nan 8.300 nan 0.000 0.514 107 V N 2.674 122.652 119.914 0.107 0.000 2.715 107 V HA 0.940 5.059 4.120 -0.000 0.000 0.310 107 V C -0.601 175.545 176.094 0.087 0.000 1.054 107 V CA -1.103 61.246 62.300 0.082 0.000 0.928 107 V CB 1.486 33.330 31.823 0.035 0.000 1.007 107 V HN 0.524 nan 8.190 nan 0.000 0.437 108 V N 0.113 120.081 119.914 0.090 0.000 2.962 108 V HA 0.789 4.909 4.120 -0.000 0.000 0.313 108 V C -2.888 173.241 176.094 0.058 0.000 1.099 108 V CA -2.786 59.576 62.300 0.103 0.000 0.971 108 V CB 1.676 33.603 31.823 0.175 0.000 1.028 108 V HN 0.750 nan 8.190 nan 0.000 0.430 109 P HA 0.211 nan 4.420 nan 0.000 0.268 109 P C 0.023 177.336 177.300 0.021 0.000 1.208 109 P CA 0.538 63.647 63.100 0.013 0.000 0.777 109 P CB 0.272 31.974 31.700 0.003 0.000 0.875 110 A N 2.713 125.544 122.820 0.018 0.000 2.567 110 A HA 0.361 4.681 4.320 -0.000 0.000 0.240 110 A C 1.530 179.119 177.584 0.009 0.000 1.053 110 A CA 0.859 52.908 52.037 0.020 0.000 0.755 110 A CB -1.528 17.485 19.000 0.022 0.000 0.978 110 A HN 0.909 nan 8.150 nan 0.000 0.507 111 G N 1.398 110.202 108.800 0.007 0.000 2.143 111 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.249 111 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.249 111 G C 0.615 175.501 174.900 -0.023 0.000 0.981 111 G CA 0.816 45.912 45.100 -0.006 0.000 0.665 111 G HN 1.951 nan 8.290 nan 0.000 0.528 112 S N 0.131 115.822 115.700 -0.015 0.000 2.566 112 S HA 0.315 4.785 4.470 -0.000 0.000 0.280 112 S C 1.989 176.532 174.600 -0.096 0.000 1.343 112 S CA 0.868 59.039 58.200 -0.048 0.000 1.036 112 S CB 0.506 63.720 63.200 0.023 0.000 0.866 112 S HN 0.751 nan 8.310 nan 0.000 0.526 113 K N 2.036 122.294 120.400 -0.237 0.000 2.288 113 K HA -0.053 4.267 4.320 -0.000 0.000 0.201 113 K C -0.432 176.048 176.600 -0.201 0.000 1.048 113 K CA 0.871 57.000 56.287 -0.263 0.000 0.956 113 K CB -0.301 31.974 32.500 -0.375 0.000 0.746 113 K HN 0.580 nan 8.250 nan 0.000 0.461 114 Y N 1.859 122.164 120.300 0.010 0.000 2.452 114 Y HA 0.195 4.745 4.550 -0.000 0.000 0.348 114 Y C 0.780 176.680 175.900 0.001 0.000 0.985 114 Y CA -0.797 57.306 58.100 0.005 0.000 1.214 114 Y CB 1.422 39.889 38.460 0.012 0.000 1.136 114 Y HN -0.112 nan 8.280 nan 0.000 0.523 115 K N 0.629 121.115 120.400 0.143 0.000 2.334 115 K HA 0.104 4.424 4.320 -0.000 0.000 0.195 115 K C 0.383 177.013 176.600 0.051 0.000 1.045 115 K CA 0.558 56.889 56.287 0.074 0.000 1.004 115 K CB 0.467 32.993 32.500 0.043 0.000 0.837 115 K HN 0.743 nan 8.250 nan 0.000 0.510 116 T N -3.306 111.275 114.554 0.045 0.000 2.883 116 T HA 0.280 4.630 4.350 -0.000 0.000 0.296 116 T C 0.533 175.198 174.700 -0.058 0.000 1.117 116 T CA -0.849 61.244 62.100 -0.011 0.000 1.006 116 T CB 1.046 69.900 68.868 -0.023 0.000 1.191 116 T HN -0.104 nan 8.240 nan 0.000 0.508 117 L N 1.769 122.916 121.223 -0.127 0.000 2.141 117 L HA 0.251 4.591 4.340 -0.000 0.000 0.209 117 L C 2.496 179.242 176.870 -0.206 0.000 1.094 117 L CA 2.406 57.107 54.840 -0.232 0.000 0.763 117 L CB -1.046 40.806 42.059 -0.344 0.000 0.908 117 L HN 1.011 nan 8.230 nan 0.000 0.437 118 G N -0.921 107.796 108.800 -0.139 0.000 2.476 118 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 118 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 118 G C 1.446 176.300 174.900 -0.075 0.000 1.164 118 G CA 0.991 46.029 45.100 -0.103 0.000 0.768 118 G HN 0.512 nan 8.290 nan 0.000 0.560 119 E N -0.246 119.933 120.200 -0.035 0.000 2.110 119 E HA -0.031 4.318 4.350 -0.000 0.000 0.193 119 E C 2.404 178.990 176.600 -0.025 0.000 0.988 119 E CA 0.554 56.975 56.400 0.037 0.000 0.804 119 E CB -0.171 29.613 29.700 0.140 0.000 0.745 119 E HN 0.452 nan 8.360 nan 0.000 0.458 120 L N 0.316 121.400 121.223 -0.231 0.000 2.027 120 L HA -0.186 4.154 4.340 -0.000 0.000 0.206 120 L C 2.274 178.958 176.870 -0.311 0.000 1.074 120 L CA 1.273 55.766 54.840 -0.578 0.000 0.745 120 L CB -0.081 41.620 42.059 -0.598 0.000 0.898 120 L HN 0.229 nan 8.230 nan 0.000 0.433 121 M N -0.327 119.138 119.600 -0.226 0.000 2.117 121 M HA -0.189 4.291 4.480 -0.000 0.000 0.262 121 M C 2.448 178.698 176.300 -0.083 0.000 1.065 121 M CA 1.729 56.932 55.300 -0.161 0.000 1.114 121 M CB -0.543 31.954 32.600 -0.172 0.000 1.361 121 M HN 0.479 nan 8.290 nan 0.000 0.408 122 A N 0.591 123.377 122.820 -0.057 0.000 1.917 122 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 122 A C 2.365 179.961 177.584 0.021 0.000 1.182 122 A CA 2.171 54.203 52.037 -0.008 0.000 0.633 122 A CB -1.008 17.997 19.000 0.008 0.000 0.819 122 A HN 0.524 nan 8.150 nan 0.000 0.448 123 A N -0.646 122.192 122.820 0.030 0.000 1.933 123 A HA 0.237 4.557 4.320 -0.000 0.000 0.218 123 A C 2.190 179.813 177.584 0.064 0.000 1.175 123 A CA 1.865 53.953 52.037 0.084 0.000 0.628 123 A CB -0.668 18.444 19.000 0.185 0.000 0.814 123 A HN 1.185 nan 8.150 nan 0.000 0.444 124 A N -1.335 121.498 122.820 0.021 0.000 2.379 124 A HA 0.308 4.628 4.320 -0.000 0.000 0.236 124 A C 1.676 179.317 177.584 0.096 0.000 1.272 124 A CA 1.049 53.120 52.037 0.056 0.000 0.886 124 A CB -0.203 18.804 19.000 0.012 0.000 0.962 124 A HN 0.347 nan 8.150 nan 0.000 0.504 125 K N 0.587 121.032 120.400 0.076 0.000 2.057 125 K HA -0.030 4.290 4.320 -0.000 0.000 0.206 125 K C 0.939 177.657 176.600 0.197 0.000 1.050 125 K CA 1.147 57.494 56.287 0.099 0.000 0.935 125 K CB -0.109 32.421 32.500 0.051 0.000 0.715 125 K HN 0.558 nan 8.250 nan 0.000 0.439 126 Q N 1.151 121.027 119.800 0.125 0.000 2.354 126 Q HA 0.092 4.432 4.340 -0.000 0.000 0.244 126 Q C -0.133 175.844 176.000 -0.038 0.000 0.969 126 Q CA 0.113 55.951 55.803 0.058 0.000 0.885 126 Q CB 0.989 29.739 28.738 0.020 0.000 1.241 126 Q HN 0.404 nan 8.270 nan 0.000 0.461 127 T N -1.258 113.134 114.554 -0.270 0.000 2.802 127 T HA 0.058 4.408 4.350 -0.000 0.000 0.305 127 T C 0.303 174.894 174.700 -0.182 0.000 1.053 127 T CA -0.241 61.560 62.100 -0.498 0.000 1.058 127 T CB 0.111 68.734 68.868 -0.408 0.000 0.988 127 T HN 0.835 nan 8.240 nan 0.000 0.539 128 N N -0.267 118.356 118.700 -0.129 0.000 2.735 128 N HA -0.174 4.566 4.740 -0.000 0.000 0.248 128 N C -0.241 175.266 175.510 -0.004 0.000 1.083 128 N CA 0.682 53.705 53.050 -0.044 0.000 0.703 128 N CB -1.428 37.033 38.487 -0.044 0.000 1.005 128 N HN 1.044 nan 8.380 nan 0.000 0.550 129 T N -3.213 111.356 114.554 0.025 0.000 2.949 129 T HA 0.552 4.902 4.350 -0.000 0.000 0.287 129 T C 0.389 175.135 174.700 0.077 0.000 1.034 129 T CA -0.662 61.473 62.100 0.058 0.000 1.018 129 T CB 1.954 70.870 68.868 0.079 0.000 1.135 129 T HN 0.024 nan 8.240 nan 0.000 0.532 130 Q N 0.167 120.018 119.800 0.085 0.000 2.141 130 Q HA 0.376 4.716 4.340 -0.000 0.000 0.248 130 Q C -0.566 175.505 176.000 0.117 0.000 0.834 130 Q CA -0.256 55.598 55.803 0.086 0.000 1.096 130 Q CB 0.592 29.369 28.738 0.065 0.000 1.189 130 Q HN 0.554 nan 8.270 nan 0.000 0.471 131 V N 1.233 121.230 119.914 0.139 0.000 2.415 131 V HA 0.145 4.264 4.120 -0.000 0.000 0.267 131 V C 0.487 176.695 176.094 0.191 0.000 1.042 131 V CA 0.212 62.611 62.300 0.165 0.000 1.000 131 V CB 0.729 32.622 31.823 0.116 0.000 1.015 131 V HN 0.191 nan 8.190 nan 0.000 0.478 132 T N 5.499 120.165 114.554 0.187 0.000 2.902 132 T HA 0.684 5.034 4.350 -0.000 0.000 0.283 132 T C -0.859 173.993 174.700 0.253 0.000 1.009 132 T CA -0.260 61.939 62.100 0.166 0.000 1.051 132 T CB 0.880 69.802 68.868 0.090 0.000 0.999 132 T HN 0.694 nan 8.240 nan 0.000 0.474 133 Y N -0.135 120.224 120.300 0.099 0.000 2.433 133 Y HA 0.732 5.282 4.550 -0.000 0.000 0.337 133 Y C -0.055 175.919 175.900 0.124 0.000 1.026 133 Y CA -1.511 56.650 58.100 0.103 0.000 1.037 133 Y CB 0.704 39.224 38.460 0.101 0.000 1.245 133 Y HN 0.707 nan 8.280 nan 0.000 0.443 134 G N 1.722 110.611 108.800 0.149 0.000 2.503 134 G HA2 0.455 4.415 3.960 -0.000 0.000 0.257 134 G HA3 0.455 4.415 3.960 -0.000 0.000 0.257 134 G C -0.551 174.461 174.900 0.186 0.000 1.214 134 G CA 0.074 45.275 45.100 0.169 0.000 0.839 134 G HN 1.148 nan 8.290 nan 0.000 0.559 135 S N -1.265 114.575 115.700 0.233 0.000 2.720 135 S HA 0.237 4.706 4.470 -0.000 0.000 0.287 135 S C 0.815 175.516 174.600 0.167 0.000 1.168 135 S CA -0.358 57.967 58.200 0.207 0.000 0.832 135 S CB 1.116 64.493 63.200 0.295 0.000 1.166 135 S HN 0.619 nan 8.310 nan 0.000 0.493 136 c N 1.127 119.791 118.600 0.106 0.000 2.511 136 c HA 0.602 5.172 4.570 -0.000 0.000 0.277 136 c C 1.425 175.591 174.090 0.126 0.000 1.451 136 c CA 0.371 56.753 56.329 0.088 0.000 1.735 136 c CB -1.786 40.745 42.510 0.035 0.000 1.704 136 c HN 1.259 nan 8.230 nan 0.000 0.571 137 G N 0.056 108.949 108.800 0.155 0.000 2.337 137 G HA2 0.038 3.998 3.960 -0.000 0.000 0.310 137 G HA3 0.038 3.998 3.960 -0.000 0.000 0.310 137 G C -1.118 173.882 174.900 0.167 0.000 1.534 137 G CA -0.809 44.377 45.100 0.144 0.000 0.982 137 G HN 0.198 nan 8.290 nan 0.000 0.672 138 N N 0.284 119.070 118.700 0.143 0.000 2.411 138 N HA 0.327 5.066 4.740 -0.000 0.000 0.265 138 N C 1.502 177.136 175.510 0.208 0.000 1.266 138 N CA 1.841 54.997 53.050 0.177 0.000 0.889 138 N CB 0.204 38.735 38.487 0.072 0.000 1.069 138 N HN 2.053 nan 8.380 nan 0.000 0.476 139 G N 1.974 110.998 108.800 0.374 0.000 2.162 139 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 139 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 139 G C 0.330 175.248 174.900 0.031 0.000 0.976 139 G CA 0.670 45.822 45.100 0.085 0.000 0.655 139 G HN 0.773 nan 8.290 nan 0.000 0.533 140 T N -1.911 112.689 114.554 0.077 0.000 2.828 140 T HA 0.544 4.894 4.350 -0.000 0.000 0.290 140 T C -0.742 173.878 174.700 -0.133 0.000 1.019 140 T CA -0.720 61.380 62.100 0.000 0.000 1.031 140 T CB 1.774 70.661 68.868 0.032 0.000 1.001 140 T HN -0.059 nan 8.240 nan 0.000 0.531 141 P HA -0.098 nan 4.420 nan 0.000 0.218 141 P C 1.473 178.656 177.300 -0.194 0.000 1.148 141 P CA 0.980 63.893 63.100 -0.312 0.000 0.822 141 P CB 0.034 31.546 31.700 -0.315 0.000 0.784 142 Q N -1.897 117.837 119.800 -0.110 0.000 2.046 142 Q HA -0.175 4.165 4.340 -0.000 0.000 0.200 142 Q C 2.183 178.188 176.000 0.008 0.000 0.975 142 Q CA 1.484 57.249 55.803 -0.064 0.000 0.836 142 Q CB -1.402 27.311 28.738 -0.041 0.000 0.896 142 Q HN 0.485 nan 8.270 nan 0.000 0.428 143 H N 0.223 119.232 119.070 -0.101 0.000 2.289 143 H HA -0.150 4.406 4.556 -0.000 0.000 0.294 143 H C 1.687 176.931 175.328 -0.140 0.000 1.095 143 H CA 1.395 57.324 56.048 -0.198 0.000 1.256 143 H CB -0.035 29.493 29.762 -0.389 0.000 1.359 143 H HN 0.173 nan 8.280 nan 0.000 0.487 144 L N 0.307 121.385 121.223 -0.243 0.000 2.191 144 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 144 L C 3.022 179.815 176.870 -0.128 0.000 1.103 144 L CA 0.759 55.413 54.840 -0.310 0.000 0.769 144 L CB -0.698 41.094 42.059 -0.446 0.000 0.908 144 L HN 0.435 nan 8.230 nan 0.000 0.438 145 A N 0.526 123.306 122.820 -0.067 0.000 1.933 145 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 145 A C 2.413 180.107 177.584 0.184 0.000 1.175 145 A CA 1.681 53.776 52.037 0.096 0.000 0.628 145 A CB -1.005 18.048 19.000 0.087 0.000 0.814 145 A HN 0.430 nan 8.150 nan 0.000 0.444 146 G N -0.537 108.247 108.800 -0.025 0.000 2.421 146 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.216 146 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.216 146 G C 1.397 176.286 174.900 -0.018 0.000 1.171 146 G CA 0.951 45.903 45.100 -0.247 0.000 0.775 146 G HN 0.449 nan 8.290 nan 0.000 0.543 147 E N 0.127 120.374 120.200 0.079 0.000 2.106 147 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 147 E C 2.474 179.105 176.600 0.053 0.000 0.984 147 E CA 0.404 56.844 56.400 0.067 0.000 0.806 147 E CB -0.465 29.219 29.700 -0.027 0.000 0.750 147 E HN 0.363 nan 8.360 nan 0.000 0.458 148 L N 0.851 122.117 121.223 0.072 0.000 2.083 148 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 148 L C 2.238 179.251 176.870 0.239 0.000 1.083 148 L CA 1.157 56.066 54.840 0.115 0.000 0.752 148 L CB -0.594 41.485 42.059 0.034 0.000 0.899 148 L HN 0.110 nan 8.230 nan 0.000 0.433 149 L N -0.390 121.016 121.223 0.306 0.000 2.056 149 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 149 L C 2.138 179.012 176.870 0.007 0.000 1.078 149 L CA 1.893 56.812 54.840 0.132 0.000 0.749 149 L CB -0.949 41.094 42.059 -0.027 0.000 0.901 149 L HN 0.409 nan 8.230 nan 0.000 0.433 150 N N -1.211 117.487 118.700 -0.005 0.000 2.061 150 N HA -0.213 4.527 4.740 -0.000 0.000 0.193 150 N C 1.747 177.214 175.510 -0.072 0.000 1.030 150 N CA 1.626 54.636 53.050 -0.066 0.000 0.856 150 N CB -0.140 38.326 38.487 -0.035 0.000 1.023 150 N HN 0.231 nan 8.380 nan 0.000 0.424 151 V N 0.386 120.293 119.914 -0.011 0.000 2.358 151 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 151 V C 2.091 178.188 176.094 0.005 0.000 1.047 151 V CA 1.604 63.901 62.300 -0.004 0.000 1.035 151 V CB -0.367 31.467 31.823 0.019 0.000 0.658 151 V HN 0.287 nan 8.190 nan 0.000 0.452 152 S N 0.246 115.970 115.700 0.040 0.000 2.395 152 S HA 0.033 4.503 4.470 -0.000 0.000 0.225 152 S C 1.958 176.564 174.600 0.009 0.000 1.027 152 S CA 1.133 59.365 58.200 0.053 0.000 0.965 152 S CB -0.222 63.066 63.200 0.147 0.000 0.812 152 S HN 0.617 nan 8.310 nan 0.000 0.482 153 A N 0.602 123.406 122.820 -0.028 0.000 2.238 153 A HA 0.296 4.616 4.320 -0.000 0.000 0.210 153 A C 0.485 178.029 177.584 -0.067 0.000 1.179 153 A CA -0.075 51.924 52.037 -0.063 0.000 0.827 153 A CB -0.264 18.668 19.000 -0.112 0.000 0.856 153 A HN 0.386 nan 8.150 nan 0.000 0.488 154 K N 0.015 120.368 120.400 -0.079 0.000 3.372 154 K HA -0.119 4.201 4.320 -0.000 0.000 0.272 154 K C -0.321 176.163 176.600 -0.193 0.000 1.037 154 K CA 0.866 57.089 56.287 -0.107 0.000 0.777 154 K CB -2.175 30.309 32.500 -0.027 0.000 1.347 154 K HN 0.425 nan 8.250 nan 0.000 0.460 155 T N -0.683 113.683 114.554 -0.314 0.000 2.907 155 T HA 0.447 4.797 4.350 -0.000 0.000 0.290 155 T C -0.417 173.979 174.700 -0.507 0.000 1.066 155 T CA -0.723 61.220 62.100 -0.262 0.000 1.012 155 T CB 0.956 69.741 68.868 -0.138 0.000 1.184 155 T HN 0.364 nan 8.240 nan 0.000 0.522 156 H N 1.428 120.523 119.070 0.041 0.000 2.790 156 H HA 0.291 4.847 4.556 -0.000 0.000 0.232 156 H C -0.259 175.132 175.328 0.105 0.000 1.313 156 H CA -0.197 55.893 56.048 0.070 0.000 1.011 156 H CB 0.086 29.881 29.762 0.055 0.000 2.105 156 H HN 0.376 nan 8.280 nan 0.000 0.580 157 M N 1.298 120.998 119.600 0.167 0.000 2.252 157 M HA 0.091 4.570 4.480 -0.000 0.000 0.333 157 M C 0.223 176.744 176.300 0.368 0.000 1.111 157 M CA 0.157 55.614 55.300 0.262 0.000 1.140 157 M CB 1.056 33.795 32.600 0.232 0.000 1.538 157 M HN -0.120 nan 8.290 nan 0.000 0.448 158 V N 2.109 122.215 119.914 0.321 0.000 2.370 158 V HA 0.147 4.267 4.120 -0.000 0.000 0.283 158 V C -0.266 175.815 176.094 -0.022 0.000 1.023 158 V CA -0.653 61.752 62.300 0.174 0.000 0.857 158 V CB 0.926 32.804 31.823 0.091 0.000 0.985 158 V HN 0.701 nan 8.190 nan 0.000 0.443 159 H N 4.729 123.611 119.070 -0.312 0.000 2.767 159 H HA 0.447 5.003 4.556 -0.000 0.000 0.316 159 H C -0.725 174.299 175.328 -0.508 0.000 1.059 159 H CA -0.028 55.511 56.048 -0.848 0.000 1.461 159 H CB 1.139 30.495 29.762 -0.677 0.000 1.475 159 H HN 0.363 nan 8.280 nan 0.000 0.531 160 V N 9.497 128.863 119.914 -0.913 0.000 2.350 160 V HA 0.294 4.414 4.120 -0.000 0.000 0.285 160 V C -2.193 173.369 176.094 -0.886 0.000 1.014 160 V CA -1.726 60.131 62.300 -0.739 0.000 0.831 160 V CB 1.227 32.844 31.823 -0.344 0.000 1.000 160 V HN 0.827 nan 8.190 nan 0.000 0.433 161 P HA 0.411 nan 4.420 nan 0.000 0.278 161 P C -1.327 175.731 177.300 -0.403 0.000 1.238 161 P CA -0.178 62.594 63.100 -0.546 0.000 0.794 161 P CB 0.746 32.230 31.700 -0.359 0.000 0.955 162 Y N -0.254 119.967 120.300 -0.132 0.000 2.630 162 Y HA 0.396 4.946 4.550 -0.000 0.000 0.337 162 Y C 1.211 177.095 175.900 -0.028 0.000 1.051 162 Y CA -0.832 57.222 58.100 -0.076 0.000 1.121 162 Y CB 2.060 40.483 38.460 -0.061 0.000 1.299 162 Y HN 0.165 nan 8.280 nan 0.000 0.498 163 K N 1.979 122.470 120.400 0.152 0.000 2.222 163 K HA 0.445 4.765 4.320 -0.000 0.000 0.243 163 K C -0.285 176.389 176.600 0.123 0.000 1.160 163 K CA 0.429 56.780 56.287 0.108 0.000 1.090 163 K CB -0.737 31.806 32.500 0.071 0.000 1.694 163 K HN 0.906 nan 8.250 nan 0.000 0.361 164 G N 0.805 109.681 108.800 0.128 0.000 2.612 164 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.686 164 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.686 164 G C 0.584 175.523 174.900 0.064 0.000 1.274 164 G CA -0.625 44.535 45.100 0.100 0.000 0.849 164 G HN 0.462 nan 8.290 nan 0.000 0.595 165 c N 0.747 119.367 118.600 0.034 0.000 2.446 165 c HA 0.279 4.849 4.570 -0.000 0.000 0.279 165 c C 3.103 177.169 174.090 -0.041 0.000 1.366 165 c CA 1.638 57.960 56.329 -0.011 0.000 1.763 165 c CB -1.355 41.154 42.510 -0.001 0.000 1.929 165 c HN 1.323 nan 8.230 nan 0.000 0.509 166 G N 2.388 111.189 108.800 0.000 0.000 2.545 166 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.217 166 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.217 166 G C -0.456 174.404 174.900 -0.067 0.000 1.218 166 G CA 1.233 46.327 45.100 -0.009 0.000 0.787 166 G HN 0.368 nan 8.290 nan 0.000 0.571 167 P HA -0.047 nan 4.420 nan 0.000 0.216 167 P C 2.188 179.312 177.300 -0.293 0.000 1.150 167 P CA 2.007 65.103 63.100 -0.007 0.000 0.837 167 P CB -0.155 31.650 31.700 0.175 0.000 0.786 168 A N -0.584 121.937 122.820 -0.498 0.000 1.877 168 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 168 A C 2.219 179.455 177.584 -0.581 0.000 1.186 168 A CA 1.554 53.004 52.037 -0.978 0.000 0.620 168 A CB -1.680 16.998 19.000 -0.537 0.000 0.822 168 A HN 0.108 nan 8.150 nan 0.000 0.443 169 L N -0.488 120.520 121.223 -0.359 0.000 2.046 169 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 169 L C 2.393 179.044 176.870 -0.365 0.000 1.077 169 L CA 1.708 56.338 54.840 -0.351 0.000 0.747 169 L CB -0.761 41.077 42.059 -0.368 0.000 0.896 169 L HN 0.521 nan 8.230 nan 0.000 0.432 170 N N -0.219 118.303 118.700 -0.298 0.000 2.060 170 N HA -0.241 4.499 4.740 -0.000 0.000 0.195 170 N C 1.338 176.739 175.510 -0.182 0.000 1.028 170 N CA 1.666 54.589 53.050 -0.212 0.000 0.861 170 N CB -0.077 38.340 38.487 -0.117 0.000 1.029 170 N HN 0.293 nan 8.380 nan 0.000 0.428 171 D N -0.067 120.205 120.400 -0.213 0.000 2.149 171 D HA -0.069 4.571 4.640 -0.000 0.000 0.201 171 D C 1.910 178.135 176.300 -0.126 0.000 0.972 171 D CA 0.304 54.227 54.000 -0.129 0.000 0.835 171 D CB -0.242 40.513 40.800 -0.076 0.000 0.966 171 D HN 0.011 nan 8.370 nan 0.000 0.476 172 V N 0.205 120.006 119.914 -0.189 0.000 2.379 172 V HA -0.132 3.988 4.120 -0.000 0.000 0.245 172 V C 2.253 178.278 176.094 -0.115 0.000 1.044 172 V CA 1.073 63.300 62.300 -0.122 0.000 1.036 172 V CB -0.235 31.517 31.823 -0.119 0.000 0.664 172 V HN 0.159 nan 8.190 nan 0.000 0.453 173 L N 0.571 121.687 121.223 -0.178 0.000 2.079 173 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 173 L C 2.290 179.105 176.870 -0.092 0.000 1.081 173 L CA 1.776 56.518 54.840 -0.163 0.000 0.752 173 L CB -0.832 41.062 42.059 -0.276 0.000 0.896 173 L HN 0.499 nan 8.230 nan 0.000 0.433 174 G N -2.502 106.248 108.800 -0.084 0.000 3.233 174 G HA2 0.076 4.036 3.960 -0.000 0.000 0.227 174 G HA3 0.076 4.036 3.960 -0.000 0.000 0.227 174 G C 0.819 175.702 174.900 -0.029 0.000 1.175 174 G CA 0.435 45.507 45.100 -0.046 0.000 0.781 174 G HN 0.285 nan 8.290 nan 0.000 0.542 175 S N -0.442 115.239 115.700 -0.030 0.000 3.476 175 S HA -0.205 4.265 4.470 -0.000 0.000 0.309 175 S C 1.753 176.354 174.600 0.001 0.000 1.222 175 S CA 1.065 59.258 58.200 -0.012 0.000 0.922 175 S CB -0.977 62.217 63.200 -0.010 0.000 1.023 175 S HN 0.559 nan 8.310 nan 0.000 0.591 176 Q N -0.387 119.414 119.800 0.003 0.000 2.230 176 Q HA 0.303 4.643 4.340 -0.000 0.000 0.202 176 Q C 0.885 176.913 176.000 0.046 0.000 0.963 176 Q CA 0.888 56.706 55.803 0.025 0.000 0.866 176 Q CB 0.212 28.973 28.738 0.037 0.000 0.931 176 Q HN 0.827 nan 8.270 nan 0.000 0.452 177 I N -1.392 119.205 120.570 0.044 0.000 2.730 177 I HA 0.379 4.548 4.170 -0.000 0.000 0.298 177 I C 0.564 176.717 176.117 0.060 0.000 1.089 177 I CA -0.580 60.761 61.300 0.069 0.000 1.041 177 I CB 2.252 40.318 38.000 0.110 0.000 1.235 177 I HN -0.003 nan 8.210 nan 0.000 0.423 178 G N 5.902 114.762 108.800 0.099 0.000 3.042 178 G HA2 0.299 4.259 3.960 -0.000 0.000 0.212 178 G HA3 0.299 4.259 3.960 -0.000 0.000 0.212 178 G C -0.414 174.589 174.900 0.172 0.000 1.166 178 G CA 0.273 45.449 45.100 0.126 0.000 0.767 178 G HN 0.388 nan 8.290 nan 0.000 0.546 179 L N -0.737 120.574 121.223 0.148 0.000 2.591 179 L HA 0.785 5.125 4.340 -0.000 0.000 0.257 179 L C -1.361 175.581 176.870 0.120 0.000 0.935 179 L CA -0.726 54.207 54.840 0.155 0.000 0.873 179 L CB 1.662 43.845 42.059 0.206 0.000 1.397 179 L HN 0.139 nan 8.230 nan 0.000 0.414 180 A N 3.210 126.066 122.820 0.061 0.000 2.556 180 A HA 0.887 5.207 4.320 -0.000 0.000 0.294 180 A C -1.790 175.751 177.584 -0.072 0.000 1.091 180 A CA -0.574 51.475 52.037 0.020 0.000 0.704 180 A CB 2.152 21.100 19.000 -0.087 0.000 1.300 180 A HN 0.700 nan 8.150 nan 0.000 0.406 181 V N 1.805 121.661 119.914 -0.097 0.000 2.350 181 V HA 0.610 4.730 4.120 -0.000 0.000 0.285 181 V C -0.094 175.918 176.094 -0.138 0.000 1.014 181 V CA -0.268 61.852 62.300 -0.299 0.000 0.831 181 V CB 0.788 32.306 31.823 -0.508 0.000 1.000 181 V HN 1.285 nan 8.190 nan 0.000 0.433 182 V N 1.628 121.469 119.914 -0.122 0.000 3.160 182 V HA 0.795 4.915 4.120 -0.000 0.000 0.310 182 V C 0.212 176.272 176.094 -0.056 0.000 1.181 182 V CA -0.719 61.541 62.300 -0.068 0.000 1.047 182 V CB 1.929 33.719 31.823 -0.054 0.000 1.068 182 V HN 0.810 nan 8.190 nan 0.000 0.441 183 T N -0.439 114.091 114.554 -0.040 0.000 2.940 183 T HA 0.435 4.785 4.350 -0.000 0.000 0.309 183 T C 1.387 176.060 174.700 -0.045 0.000 1.056 183 T CA 0.358 62.432 62.100 -0.043 0.000 1.137 183 T CB 0.999 69.843 68.868 -0.039 0.000 0.976 183 T HN 1.761 nan 8.240 nan 0.000 0.547 184 A N 3.018 125.801 122.820 -0.062 0.000 1.940 184 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 184 A C 2.639 180.173 177.584 -0.083 0.000 1.176 184 A CA 2.076 54.078 52.037 -0.060 0.000 0.631 184 A CB -1.409 17.553 19.000 -0.064 0.000 0.814 184 A HN 1.182 nan 8.150 nan 0.000 0.446 185 S N 0.579 116.178 115.700 -0.168 0.000 2.368 185 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 185 S C 2.148 176.728 174.600 -0.033 0.000 1.030 185 S CA 1.777 59.882 58.200 -0.159 0.000 0.999 185 S CB -1.003 62.023 63.200 -0.291 0.000 0.844 185 S HN 0.994 nan 8.310 nan 0.000 0.459 186 S N 2.641 118.343 115.700 0.003 0.000 2.383 186 S HA 0.171 4.641 4.470 -0.000 0.000 0.227 186 S C 2.025 176.722 174.600 0.161 0.000 1.026 186 S CA 0.702 58.949 58.200 0.078 0.000 0.981 186 S CB -0.774 62.470 63.200 0.073 0.000 0.818 186 S HN 0.750 nan 8.310 nan 0.000 0.472 187 A N 1.309 124.201 122.820 0.120 0.000 2.021 187 A HA 0.333 4.653 4.320 -0.000 0.000 0.216 187 A C 2.112 179.789 177.584 0.156 0.000 1.163 187 A CA 0.614 52.763 52.037 0.187 0.000 0.676 187 A CB -0.674 18.379 19.000 0.089 0.000 0.818 187 A HN 0.531 nan 8.150 nan 0.000 0.453 188 I N 0.319 120.919 120.570 0.050 0.000 2.151 188 I HA -0.217 3.953 4.170 -0.000 0.000 0.243 188 I C -0.575 175.519 176.117 -0.040 0.000 1.080 188 I CA 1.684 62.987 61.300 0.005 0.000 1.339 188 I CB -0.921 37.066 38.000 -0.022 0.000 1.039 188 I HN 0.209 nan 8.210 nan 0.000 0.409 189 P HA -0.201 nan 4.420 nan 0.000 0.216 189 P C 1.522 178.631 177.300 -0.319 0.000 1.157 189 P CA 1.804 64.719 63.100 -0.308 0.000 0.880 189 P CB -0.119 31.249 31.700 -0.553 0.000 0.791 190 F N -1.627 118.320 119.950 -0.005 0.000 2.259 190 F HA -0.015 4.512 4.527 -0.000 0.000 0.298 190 F C 2.303 178.103 175.800 -0.001 0.000 1.088 190 F CA 0.776 58.774 58.000 -0.004 0.000 1.358 190 F CB -1.190 37.805 39.000 -0.009 0.000 1.040 190 F HN -0.166 nan 8.300 nan 0.000 0.505 191 I N -0.191 120.474 120.570 0.159 0.000 2.252 191 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 191 I C 2.279 178.426 176.117 0.049 0.000 1.102 191 I CA 1.052 62.406 61.300 0.091 0.000 1.385 191 I CB -0.357 37.684 38.000 0.068 0.000 1.064 191 I HN -0.049 nan 8.210 nan 0.000 0.414 192 K N 1.107 121.517 120.400 0.018 0.000 2.097 192 K HA -0.018 4.302 4.320 -0.000 0.000 0.205 192 K C 2.016 178.616 176.600 0.000 0.000 1.050 192 K CA 1.423 57.709 56.287 -0.002 0.000 0.938 192 K CB -0.657 31.827 32.500 -0.027 0.000 0.718 192 K HN 0.293 nan 8.250 nan 0.000 0.442 193 A N 0.224 123.044 122.820 0.000 0.000 2.239 193 A HA 0.175 4.495 4.320 -0.000 0.000 0.209 193 A C 1.350 178.959 177.584 0.042 0.000 1.171 193 A CA 1.123 53.169 52.037 0.015 0.000 0.768 193 A CB -0.620 18.389 19.000 0.015 0.000 0.790 193 A HN 0.383 nan 8.150 nan 0.000 0.478 194 G N -0.532 108.297 108.800 0.048 0.000 2.179 194 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.257 194 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.257 194 G C 0.808 175.746 174.900 0.062 0.000 1.010 194 G CA 0.919 46.048 45.100 0.048 0.000 0.736 194 G HN 0.596 nan 8.290 nan 0.000 0.513 195 K N -1.101 119.358 120.400 0.097 0.000 2.314 195 K HA 0.389 4.709 4.320 -0.000 0.000 0.198 195 K C 0.973 177.614 176.600 0.069 0.000 1.045 195 K CA 0.520 56.865 56.287 0.097 0.000 0.988 195 K CB 0.355 32.953 32.500 0.162 0.000 0.783 195 K HN 0.445 nan 8.250 nan 0.000 0.484 196 L N 0.750 122.024 121.223 0.085 0.000 2.371 196 L HA 0.329 4.669 4.340 -0.000 0.000 0.262 196 L C -0.694 176.214 176.870 0.063 0.000 1.006 196 L CA -1.104 53.773 54.840 0.062 0.000 0.818 196 L CB 2.125 44.226 42.059 0.069 0.000 1.354 196 L HN -0.094 nan 8.230 nan 0.000 0.415 197 Q N 1.302 121.136 119.800 0.057 0.000 2.309 197 Q HA 0.684 5.024 4.340 -0.000 0.000 0.264 197 Q C -0.804 175.236 176.000 0.066 0.000 1.008 197 Q CA -0.613 55.224 55.803 0.057 0.000 0.853 197 Q CB 2.614 31.384 28.738 0.053 0.000 1.314 197 Q HN 0.700 nan 8.270 nan 0.000 0.448 198 A N 2.862 125.718 122.820 0.061 0.000 2.292 198 A HA 0.496 4.816 4.320 -0.000 0.000 0.319 198 A C 0.567 178.188 177.584 0.061 0.000 1.206 198 A CA -0.416 51.664 52.037 0.071 0.000 0.835 198 A CB 0.390 19.427 19.000 0.062 0.000 1.164 198 A HN 0.816 nan 8.150 nan 0.000 0.505 199 L N 1.130 122.399 121.223 0.076 0.000 2.354 199 L HA 0.428 4.768 4.340 -0.000 0.000 0.212 199 L C 0.947 177.796 176.870 -0.035 0.000 1.091 199 L CA 1.004 55.853 54.840 0.016 0.000 0.828 199 L CB -0.135 41.916 42.059 -0.013 0.000 0.973 199 L HN 0.814 nan 8.230 nan 0.000 0.461 200 A N -0.133 122.698 122.820 0.018 0.000 2.590 200 A HA 0.564 4.884 4.320 -0.000 0.000 0.294 200 A C -1.083 176.567 177.584 0.110 0.000 1.046 200 A CA -0.527 51.495 52.037 -0.025 0.000 0.684 200 A CB 1.135 19.985 19.000 -0.249 0.000 1.279 200 A HN -0.124 nan 8.150 nan 0.000 0.415 201 V N -1.153 118.808 119.914 0.077 0.000 2.881 201 V HA 0.839 4.959 4.120 -0.000 0.000 0.316 201 V C 0.438 176.623 176.094 0.151 0.000 1.070 201 V CA 0.069 62.442 62.300 0.123 0.000 0.976 201 V CB 1.466 33.333 31.823 0.073 0.000 1.038 201 V HN 0.941 nan 8.190 nan 0.000 0.446 202 T N 1.605 116.287 114.554 0.213 0.000 3.086 202 T HA 0.170 4.520 4.350 -0.000 0.000 0.250 202 T C 0.861 175.707 174.700 0.243 0.000 1.074 202 T CA 0.761 63.065 62.100 0.341 0.000 0.988 202 T CB -0.358 68.715 68.868 0.341 0.000 0.988 202 T HN 1.041 nan 8.240 nan 0.000 0.530 203 S N 1.431 117.213 115.700 0.137 0.000 2.614 203 S HA 0.235 4.705 4.470 -0.000 0.000 0.265 203 S C 1.341 175.979 174.600 0.063 0.000 1.303 203 S CA -0.838 57.402 58.200 0.067 0.000 1.000 203 S CB 1.052 64.264 63.200 0.020 0.000 0.935 203 S HN 0.478 nan 8.310 nan 0.000 0.551 204 K N -0.508 119.901 120.400 0.016 0.000 2.366 204 K HA 0.058 4.378 4.320 -0.000 0.000 0.198 204 K C -0.602 176.002 176.600 0.006 0.000 1.044 204 K CA 0.647 56.946 56.287 0.020 0.000 0.973 204 K CB -0.158 32.343 32.500 0.002 0.000 0.767 204 K HN 0.645 nan 8.250 nan 0.000 0.475 205 E N 1.111 121.307 120.200 -0.007 0.000 2.299 205 E HA 0.321 4.671 4.350 -0.000 0.000 0.265 205 E C -0.948 175.654 176.600 0.003 0.000 0.911 205 E CA -1.003 55.395 56.400 -0.004 0.000 0.789 205 E CB 1.127 30.819 29.700 -0.013 0.000 1.246 205 E HN 0.048 nan 8.360 nan 0.000 0.427 206 R N 0.644 121.147 120.500 0.004 0.000 2.698 206 R HA 0.139 4.478 4.340 -0.000 0.000 0.266 206 R C 0.182 176.487 176.300 0.009 0.000 1.026 206 R CA -0.084 56.020 56.100 0.008 0.000 1.102 206 R CB 0.281 30.583 30.300 0.004 0.000 0.978 206 R HN 0.426 nan 8.270 nan 0.000 0.436 207 S N 0.688 116.396 115.700 0.012 0.000 2.523 207 S HA 0.235 4.705 4.470 -0.000 0.000 0.275 207 S C 1.313 175.919 174.600 0.010 0.000 1.281 207 S CA -0.030 58.177 58.200 0.012 0.000 1.050 207 S CB 1.292 64.498 63.200 0.010 0.000 0.937 207 S HN 0.641 nan 8.310 nan 0.000 0.492 208 A N 5.033 127.860 122.820 0.013 0.000 1.978 208 A HA -0.001 4.319 4.320 -0.000 0.000 0.220 208 A C 1.765 179.354 177.584 0.009 0.000 1.170 208 A CA 1.254 53.298 52.037 0.012 0.000 0.636 208 A CB -0.485 18.525 19.000 0.018 0.000 0.810 208 A HN 0.844 nan 8.150 nan 0.000 0.448 209 L N -1.315 119.912 121.223 0.006 0.000 2.567 209 L HA 0.215 4.555 4.340 -0.000 0.000 0.225 209 L C 0.305 177.177 176.870 0.004 0.000 1.119 209 L CA 0.159 55.002 54.840 0.003 0.000 0.871 209 L CB 0.109 42.167 42.059 -0.001 0.000 1.036 209 L HN 0.261 nan 8.230 nan 0.000 0.459 210 L N 1.040 122.267 121.223 0.006 0.000 2.999 210 L HA 0.214 4.554 4.340 -0.000 0.000 0.263 210 L C -1.363 175.512 176.870 0.009 0.000 1.320 210 L CA -0.894 53.952 54.840 0.009 0.000 0.913 210 L CB 0.545 42.612 42.059 0.013 0.000 1.296 210 L HN -0.097 nan 8.230 nan 0.000 0.546 211 P HA -0.155 nan 4.420 nan 0.000 0.222 211 P C 1.162 178.464 177.300 0.004 0.000 1.147 211 P CA 1.391 64.494 63.100 0.005 0.000 0.790 211 P CB 0.337 32.040 31.700 0.005 0.000 0.780 212 E N 0.175 120.378 120.200 0.005 0.000 2.447 212 E HA 0.106 4.456 4.350 -0.000 0.000 0.195 212 E C 1.005 177.606 176.600 0.003 0.000 1.028 212 E CA 0.073 56.475 56.400 0.004 0.000 0.876 212 E CB -0.713 28.990 29.700 0.005 0.000 0.885 212 E HN 0.203 nan 8.360 nan 0.000 0.500 213 V N 1.710 121.628 119.914 0.006 0.000 2.408 213 V HA 0.447 4.567 4.120 -0.000 0.000 0.267 213 V C -2.854 173.239 176.094 -0.002 0.000 1.047 213 V CA -2.478 59.825 62.300 0.006 0.000 0.937 213 V CB 1.480 33.314 31.823 0.018 0.000 0.999 213 V HN 0.073 nan 8.190 nan 0.000 0.472 214 P HA 0.227 nan 4.420 nan 0.000 0.272 214 P C 0.037 177.318 177.300 -0.032 0.000 1.230 214 P CA -0.005 63.079 63.100 -0.027 0.000 0.788 214 P CB 0.360 32.033 31.700 -0.045 0.000 0.949 215 T N 0.977 115.515 114.554 -0.026 0.000 2.900 215 T HA 0.031 4.381 4.350 -0.000 0.000 0.307 215 T C 1.737 176.385 174.700 -0.088 0.000 1.065 215 T CA -0.168 61.920 62.100 -0.019 0.000 1.105 215 T CB 0.211 69.080 68.868 0.002 0.000 0.979 215 T HN 0.044 nan 8.240 nan 0.000 0.544 216 V N 2.972 122.802 119.914 -0.138 0.000 2.332 216 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 216 V C 2.635 178.591 176.094 -0.230 0.000 1.055 216 V CA 2.277 64.366 62.300 -0.352 0.000 1.038 216 V CB -1.132 30.209 31.823 -0.805 0.000 0.651 216 V HN 1.042 nan 8.190 nan 0.000 0.450 217 A N 0.769 123.545 122.820 -0.073 0.000 1.902 217 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 217 A C 2.201 179.762 177.584 -0.038 0.000 1.181 217 A CA 1.863 53.894 52.037 -0.009 0.000 0.623 217 A CB -0.518 18.520 19.000 0.063 0.000 0.818 217 A HN 0.798 nan 8.150 nan 0.000 0.443 218 E N -0.140 120.034 120.200 -0.043 0.000 2.511 218 E HA -0.115 4.235 4.350 -0.000 0.000 0.196 218 E C 0.761 177.324 176.600 -0.062 0.000 1.066 218 E CA 0.576 56.952 56.400 -0.041 0.000 0.871 218 E CB -0.214 29.468 29.700 -0.030 0.000 0.863 218 E HN 0.744 nan 8.360 nan 0.000 0.520 219 Q N 1.138 120.880 119.800 -0.097 0.000 2.286 219 Q HA 0.222 4.562 4.340 -0.000 0.000 0.281 219 Q C -0.181 175.751 176.000 -0.115 0.000 0.897 219 Q CA -0.150 55.584 55.803 -0.115 0.000 1.023 219 Q CB 1.236 29.879 28.738 -0.158 0.000 1.151 219 Q HN 0.249 nan 8.270 nan 0.000 0.445 220 G N 0.434 109.183 108.800 -0.085 0.000 2.404 220 G HA2 0.383 4.343 3.960 -0.000 0.000 0.316 220 G HA3 0.383 4.343 3.960 -0.000 0.000 0.316 220 G C -0.323 174.536 174.900 -0.068 0.000 1.074 220 G CA -0.251 44.810 45.100 -0.066 0.000 0.989 220 G HN 0.140 nan 8.290 nan 0.000 0.430 221 V N 3.237 123.103 119.914 -0.079 0.000 2.204 221 V HA 0.438 4.558 4.120 -0.000 0.000 0.264 221 V C 0.997 177.104 176.094 0.023 0.000 1.106 221 V CA -1.012 61.261 62.300 -0.046 0.000 0.947 221 V CB 0.191 31.943 31.823 -0.118 0.000 1.164 221 V HN 0.965 nan 8.190 nan 0.000 0.461 222 A N 2.600 125.431 122.820 0.018 0.000 2.584 222 A HA 0.440 4.759 4.320 -0.000 0.000 0.239 222 A C 1.676 179.296 177.584 0.060 0.000 1.043 222 A CA 1.086 53.142 52.037 0.032 0.000 0.756 222 A CB -0.335 18.674 19.000 0.016 0.000 0.963 222 A HN 2.007 nan 8.150 nan 0.000 0.511 223 G N 0.653 109.492 108.800 0.064 0.000 2.225 223 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 223 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 223 G C 0.240 175.197 174.900 0.096 0.000 0.988 223 G CA 0.624 45.762 45.100 0.063 0.000 0.625 223 G HN 1.719 nan 8.290 nan 0.000 0.527 224 Y N 3.143 123.444 120.300 0.001 0.000 2.544 224 Y HA 0.457 5.007 4.550 -0.000 0.000 0.330 224 Y C 0.487 176.402 175.900 0.025 0.000 1.136 224 Y CA 0.381 58.488 58.100 0.012 0.000 1.417 224 Y CB 0.333 38.789 38.460 -0.007 0.000 1.229 224 Y HN 0.603 nan 8.280 nan 0.000 0.532 225 E N 5.526 125.589 120.200 -0.229 0.000 2.372 225 E HA 0.530 4.879 4.350 -0.000 0.000 0.279 225 E C -2.348 174.101 176.600 -0.251 0.000 0.946 225 E CA -1.157 55.172 56.400 -0.118 0.000 0.769 225 E CB 1.857 31.565 29.700 0.013 0.000 1.230 225 E HN 0.452 nan 8.360 nan 0.000 0.442 226 L N 2.897 124.071 121.223 -0.081 0.000 2.422 226 L HA 0.422 4.762 4.340 -0.000 0.000 0.263 226 L C -1.921 175.006 176.870 0.094 0.000 1.372 226 L CA -0.425 54.426 54.840 0.019 0.000 0.857 226 L CB 0.821 42.839 42.059 -0.068 0.000 1.024 226 L HN 0.736 nan 8.230 nan 0.000 0.507 227 N N 2.214 121.002 118.700 0.146 0.000 2.455 227 N HA 0.253 4.993 4.740 -0.000 0.000 0.280 227 N C -0.620 175.054 175.510 0.274 0.000 1.055 227 N CA -0.037 53.130 53.050 0.195 0.000 0.961 227 N CB 1.543 40.105 38.487 0.126 0.000 1.121 227 N HN 0.644 nan 8.380 nan 0.000 0.476 228 Q N 4.691 124.592 119.800 0.169 0.000 2.314 228 Q HA 0.172 4.512 4.340 -0.000 0.000 0.257 228 Q C -0.258 175.725 176.000 -0.027 0.000 0.975 228 Q CA -0.776 54.981 55.803 -0.077 0.000 0.933 228 Q CB 0.534 29.173 28.738 -0.166 0.000 1.195 228 Q HN 0.566 nan 8.270 nan 0.000 0.426 229 W N 3.154 124.402 121.300 -0.087 0.000 2.253 229 W HA 0.461 5.121 4.660 -0.000 0.000 0.348 229 W C -1.048 175.182 176.519 -0.481 0.000 1.229 229 W CA -0.785 56.342 57.345 -0.365 0.000 1.335 229 W CB 0.282 29.524 29.460 -0.364 0.000 1.165 229 W HN 0.643 nan 8.180 nan 0.000 0.631 230 H N -0.387 118.805 119.070 0.203 0.000 2.877 230 H HA 0.607 5.163 4.556 -0.000 0.000 0.347 230 H C 0.210 175.568 175.328 0.050 0.000 1.042 230 H CA -0.232 55.921 56.048 0.175 0.000 1.276 230 H CB 1.614 31.407 29.762 0.052 0.000 1.681 230 H HN 0.793 nan 8.280 nan 0.000 0.521 231 G N 1.019 109.986 108.800 0.279 0.000 2.619 231 G HA2 0.525 4.485 3.960 -0.000 0.000 0.305 231 G HA3 0.525 4.485 3.960 -0.000 0.000 0.305 231 G C -1.877 173.172 174.900 0.248 0.000 1.330 231 G CA -0.940 44.232 45.100 0.120 0.000 0.789 231 G HN 0.459 nan 8.290 nan 0.000 0.487 232 L N 0.408 121.778 121.223 0.246 0.000 2.341 232 L HA 0.651 4.991 4.340 -0.000 0.000 0.278 232 L C -0.481 176.474 176.870 0.142 0.000 1.005 232 L CA -0.659 54.273 54.840 0.154 0.000 0.818 232 L CB 1.901 44.014 42.059 0.089 0.000 1.259 232 L HN 0.294 nan 8.230 nan 0.000 0.418 233 L N 3.508 124.744 121.223 0.022 0.000 2.319 233 L HA 0.801 5.141 4.340 -0.000 0.000 0.267 233 L C -0.265 176.623 176.870 0.029 0.000 1.011 233 L CA -1.112 53.705 54.840 -0.038 0.000 0.818 233 L CB 2.039 43.985 42.059 -0.189 0.000 1.316 233 L HN 0.352 nan 8.230 nan 0.000 0.432 234 V N -1.538 118.393 119.914 0.029 0.000 3.113 234 V HA 0.660 4.779 4.120 -0.000 0.000 0.316 234 V C -2.658 173.434 176.094 -0.004 0.000 1.125 234 V CA -2.876 59.437 62.300 0.021 0.000 1.026 234 V CB 1.340 33.160 31.823 -0.006 0.000 1.080 234 V HN 0.493 nan 8.190 nan 0.000 0.444 235 P HA 0.103 nan 4.420 nan 0.000 0.264 235 P C 1.125 178.344 177.300 -0.134 0.000 1.179 235 P CA 1.063 64.054 63.100 -0.182 0.000 0.763 235 P CB 0.530 32.147 31.700 -0.138 0.000 0.806 236 G N 3.003 111.695 108.800 -0.180 0.000 2.475 236 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.220 236 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.220 236 G C 1.327 176.192 174.900 -0.059 0.000 1.125 236 G CA 0.879 45.925 45.100 -0.091 0.000 0.755 236 G HN 0.598 nan 8.290 nan 0.000 0.565 237 A N -0.124 122.657 122.820 -0.065 0.000 2.238 237 A HA 0.306 4.626 4.320 -0.000 0.000 0.208 237 A C 1.603 179.168 177.584 -0.032 0.000 1.177 237 A CA 1.153 53.165 52.037 -0.042 0.000 0.804 237 A CB -0.493 18.483 19.000 -0.041 0.000 0.823 237 A HN 0.436 nan 8.150 nan 0.000 0.482 238 T N 1.195 115.728 114.554 -0.035 0.000 2.888 238 T HA 0.358 4.708 4.350 -0.000 0.000 0.301 238 T C -2.622 172.065 174.700 -0.021 0.000 1.001 238 T CA -1.488 60.597 62.100 -0.025 0.000 1.147 238 T CB 0.128 68.980 68.868 -0.025 0.000 0.931 238 T HN 0.062 nan 8.240 nan 0.000 0.541 239 P HA 0.015 nan 4.420 nan 0.000 0.264 239 P C 0.860 178.149 177.300 -0.017 0.000 1.183 239 P CA -0.244 62.847 63.100 -0.014 0.000 0.763 239 P CB 0.332 32.027 31.700 -0.009 0.000 0.807 240 M N 5.085 124.674 119.600 -0.018 0.000 2.144 240 M HA -0.238 4.242 4.480 -0.000 0.000 0.260 240 M C 1.739 178.029 176.300 -0.016 0.000 1.067 240 M CA 2.322 57.610 55.300 -0.020 0.000 1.095 240 M CB -1.255 31.331 32.600 -0.024 0.000 1.365 240 M HN 0.410 nan 8.290 nan 0.000 0.406 241 A N -1.173 121.640 122.820 -0.013 0.000 1.978 241 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 241 A C 2.159 179.738 177.584 -0.009 0.000 1.170 241 A CA 2.011 54.043 52.037 -0.008 0.000 0.636 241 A CB -1.161 17.835 19.000 -0.006 0.000 0.810 241 A HN 0.416 nan 8.150 nan 0.000 0.448 242 V N -0.288 119.615 119.914 -0.018 0.000 2.379 242 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 242 V C 2.570 178.649 176.094 -0.025 0.000 1.044 242 V CA 2.062 64.342 62.300 -0.034 0.000 1.036 242 V CB -0.803 30.990 31.823 -0.049 0.000 0.664 242 V HN 0.530 nan 8.190 nan 0.000 0.453 243 R N -0.324 120.169 120.500 -0.012 0.000 2.091 243 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 243 R C 2.467 178.796 176.300 0.049 0.000 1.136 243 R CA 1.424 57.530 56.100 0.011 0.000 0.959 243 R CB -0.379 29.921 30.300 0.000 0.000 0.856 243 R HN 0.460 nan 8.270 nan 0.000 0.437 244 Q N 0.598 120.416 119.800 0.031 0.000 2.084 244 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 244 Q C 2.021 178.086 176.000 0.108 0.000 0.978 244 Q CA 1.236 57.078 55.803 0.064 0.000 0.844 244 Q CB -0.107 28.642 28.738 0.019 0.000 0.898 244 Q HN 0.148 nan 8.270 nan 0.000 0.426 245 K N 0.856 121.285 120.400 0.048 0.000 2.031 245 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 245 K C 2.265 178.873 176.600 0.013 0.000 1.049 245 K CA 0.554 56.856 56.287 0.025 0.000 0.939 245 K CB -0.351 32.143 32.500 -0.010 0.000 0.717 245 K HN 0.188 nan 8.250 nan 0.000 0.438 246 L N 0.046 121.271 121.223 0.003 0.000 1.990 246 L HA -0.267 4.073 4.340 -0.000 0.000 0.213 246 L C 2.594 179.474 176.870 0.016 0.000 1.072 246 L CA 2.008 56.843 54.840 -0.007 0.000 0.755 246 L CB -0.779 41.273 42.059 -0.011 0.000 0.889 246 L HN 0.218 nan 8.230 nan 0.000 0.432 247 Y N 1.145 121.428 120.300 -0.029 0.000 2.081 247 Y HA -0.361 4.189 4.550 -0.000 0.000 0.280 247 Y C 2.367 178.250 175.900 -0.028 0.000 1.163 247 Y CA 2.082 60.167 58.100 -0.025 0.000 1.135 247 Y CB -0.326 38.123 38.460 -0.019 0.000 0.970 247 Y HN 0.255 nan 8.280 nan 0.000 0.498 248 D N -0.207 120.208 120.400 0.026 0.000 2.104 248 D HA -0.184 4.456 4.640 -0.000 0.000 0.194 248 D C 2.363 178.565 176.300 -0.164 0.000 0.994 248 D CA 1.694 55.656 54.000 -0.063 0.000 0.830 248 D CB -1.003 39.827 40.800 0.049 0.000 0.959 248 D HN 0.563 nan 8.370 nan 0.000 0.452 249 G N 0.592 109.326 108.800 -0.110 0.000 2.418 249 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 249 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 249 G C 1.818 176.636 174.900 -0.136 0.000 1.158 249 G CA 0.374 45.416 45.100 -0.097 0.000 0.771 249 G HN 0.277 nan 8.290 nan 0.000 0.545 250 I N 1.274 121.737 120.570 -0.179 0.000 2.353 250 I HA -0.032 4.138 4.170 -0.000 0.000 0.248 250 I C 3.214 179.172 176.117 -0.266 0.000 1.119 250 I CA 0.748 61.939 61.300 -0.181 0.000 1.417 250 I CB -0.148 37.764 38.000 -0.147 0.000 1.078 250 I HN 0.210 nan 8.210 nan 0.000 0.421 251 A N 0.857 123.402 122.820 -0.459 0.000 1.972 251 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 251 A C 2.384 179.808 177.584 -0.266 0.000 1.169 251 A CA 1.802 53.551 52.037 -0.481 0.000 0.635 251 A CB -0.499 17.970 19.000 -0.886 0.000 0.810 251 A HN 0.360 nan 8.150 nan 0.000 0.446 252 K N -0.301 119.969 120.400 -0.216 0.000 2.097 252 K HA -0.064 4.256 4.320 -0.000 0.000 0.205 252 K C 1.759 178.269 176.600 -0.149 0.000 1.050 252 K CA 1.390 57.590 56.287 -0.144 0.000 0.938 252 K CB -0.207 32.230 32.500 -0.105 0.000 0.718 252 K HN 0.243 nan 8.250 nan 0.000 0.442 253 V N 1.382 121.204 119.914 -0.155 0.000 2.343 253 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 253 V C 2.368 178.330 176.094 -0.221 0.000 1.051 253 V CA 1.469 63.658 62.300 -0.185 0.000 1.036 253 V CB -0.331 31.425 31.823 -0.112 0.000 0.654 253 V HN 0.411 nan 8.190 nan 0.000 0.451 254 M N -0.791 118.701 119.600 -0.180 0.000 2.394 254 M HA -0.113 4.367 4.480 -0.000 0.000 0.264 254 M C 2.103 178.322 176.300 -0.135 0.000 1.073 254 M CA 1.311 56.518 55.300 -0.156 0.000 1.111 254 M CB -1.135 31.380 32.600 -0.141 0.000 1.401 254 M HN 0.418 nan 8.290 nan 0.000 0.448 255 Q N 0.008 119.727 119.800 -0.134 0.000 2.297 255 Q HA -0.005 4.335 4.340 -0.000 0.000 0.204 255 Q C 0.323 176.255 176.000 -0.113 0.000 0.962 255 Q CA 0.383 56.123 55.803 -0.104 0.000 0.879 255 Q CB 0.062 28.744 28.738 -0.093 0.000 0.947 255 Q HN 0.444 nan 8.270 nan 0.000 0.462 256 R N 1.272 121.675 120.500 -0.163 0.000 2.570 256 R HA -0.055 4.285 4.340 -0.000 0.000 0.277 256 R C 0.297 176.514 176.300 -0.140 0.000 1.039 256 R CA -0.178 55.814 56.100 -0.180 0.000 1.065 256 R CB 0.389 30.499 30.300 -0.316 0.000 0.964 256 R HN 0.123 nan 8.270 nan 0.000 0.428 257 D N 1.918 122.258 120.400 -0.101 0.000 2.144 257 D HA -0.160 4.480 4.640 -0.000 0.000 0.200 257 D C 1.337 177.596 176.300 -0.067 0.000 0.978 257 D CA 1.521 55.481 54.000 -0.067 0.000 0.833 257 D CB -0.060 40.713 40.800 -0.045 0.000 0.961 257 D HN 0.621 nan 8.370 nan 0.000 0.470 258 D N 0.389 120.739 120.400 -0.084 0.000 2.144 258 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 258 D C 2.087 178.344 176.300 -0.072 0.000 0.978 258 D CA 0.515 54.480 54.000 -0.058 0.000 0.833 258 D CB -0.702 40.083 40.800 -0.025 0.000 0.961 258 D HN 0.098 nan 8.370 nan 0.000 0.470 259 V N 0.659 120.481 119.914 -0.153 0.000 2.307 259 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 259 V C 2.747 178.788 176.094 -0.088 0.000 1.045 259 V CA 1.649 63.861 62.300 -0.146 0.000 1.024 259 V CB -0.540 31.124 31.823 -0.265 0.000 0.651 259 V HN 0.201 nan 8.190 nan 0.000 0.449 260 Q N 0.006 119.757 119.800 -0.082 0.000 2.061 260 Q HA -0.281 4.059 4.340 -0.000 0.000 0.204 260 Q C 2.340 178.329 176.000 -0.018 0.000 0.984 260 Q CA 1.965 57.742 55.803 -0.044 0.000 0.846 260 Q CB -0.325 28.388 28.738 -0.041 0.000 0.902 260 Q HN 0.628 nan 8.270 nan 0.000 0.421 261 K N 1.223 121.611 120.400 -0.020 0.000 2.026 261 K HA -0.183 4.136 4.320 -0.000 0.000 0.208 261 K C 2.141 178.745 176.600 0.008 0.000 1.048 261 K CA 1.434 57.719 56.287 -0.003 0.000 0.929 261 K CB -0.039 32.458 32.500 -0.006 0.000 0.713 261 K HN -0.031 nan 8.250 nan 0.000 0.439 262 K N 0.181 120.581 120.400 0.001 0.000 2.032 262 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 262 K C 2.006 178.622 176.600 0.027 0.000 1.048 262 K CA 1.225 57.519 56.287 0.011 0.000 0.927 262 K CB -0.001 32.503 32.500 0.006 0.000 0.712 262 K HN 0.053 nan 8.250 nan 0.000 0.441 263 L N 0.886 122.116 121.223 0.012 0.000 2.072 263 L HA -0.019 4.321 4.340 -0.000 0.000 0.205 263 L C 2.531 179.492 176.870 0.151 0.000 1.079 263 L CA 1.914 56.788 54.840 0.057 0.000 0.752 263 L CB -1.462 40.585 42.059 -0.020 0.000 0.906 263 L HN 0.281 nan 8.230 nan 0.000 0.436 264 A N -0.407 122.465 122.820 0.087 0.000 1.917 264 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 264 A C 1.951 179.576 177.584 0.068 0.000 1.182 264 A CA 2.064 54.147 52.037 0.077 0.000 0.633 264 A CB -0.673 18.353 19.000 0.044 0.000 0.819 264 A HN 0.402 nan 8.150 nan 0.000 0.448 265 D N -0.634 119.800 120.400 0.058 0.000 2.348 265 D HA 0.010 4.650 4.640 -0.000 0.000 0.216 265 D C 1.489 177.820 176.300 0.051 0.000 0.970 265 D CA 0.654 54.679 54.000 0.041 0.000 0.889 265 D CB -0.043 40.773 40.800 0.028 0.000 0.912 265 D HN 0.480 nan 8.370 nan 0.000 0.524 266 L N -1.403 119.881 121.223 0.102 0.000 2.616 266 L HA 0.268 4.608 4.340 -0.000 0.000 0.229 266 L C 1.429 178.328 176.870 0.047 0.000 1.110 266 L CA 0.344 55.259 54.840 0.125 0.000 0.884 266 L CB 0.539 42.756 42.059 0.264 0.000 1.115 266 L HN 0.117 nan 8.230 nan 0.000 0.481 267 G N -1.261 107.557 108.800 0.031 0.000 2.184 267 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.206 267 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.206 267 G C -0.116 174.677 174.900 -0.178 0.000 0.995 267 G CA -0.616 44.423 45.100 -0.101 0.000 0.651 267 G HN 0.164 nan 8.290 nan 0.000 0.511 268 Y N 1.168 121.480 120.300 0.021 0.000 2.354 268 Y HA 0.667 5.217 4.550 -0.000 0.000 0.322 268 Y C 0.955 176.891 175.900 0.060 0.000 1.253 268 Y CA -0.230 57.893 58.100 0.038 0.000 1.272 268 Y CB 1.668 40.118 38.460 -0.017 0.000 1.255 268 Y HN 0.063 nan 8.280 nan 0.000 0.500 269 S N 0.762 116.626 115.700 0.274 0.000 2.451 269 S HA 0.337 4.807 4.470 -0.000 0.000 0.301 269 S C -0.414 174.328 174.600 0.236 0.000 1.116 269 S CA -0.840 57.492 58.200 0.220 0.000 1.093 269 S CB 0.876 64.215 63.200 0.232 0.000 1.017 269 S HN 0.568 nan 8.310 nan 0.000 0.482 270 T N 3.351 117.993 114.554 0.146 0.000 2.913 270 T HA 0.600 4.950 4.350 -0.000 0.000 0.297 270 T C 0.216 174.989 174.700 0.123 0.000 1.029 270 T CA -0.223 61.933 62.100 0.092 0.000 1.104 270 T CB 0.912 69.799 68.868 0.032 0.000 0.964 270 T HN 0.736 nan 8.240 nan 0.000 0.532 271 A N 1.281 124.144 122.820 0.071 0.000 2.530 271 A HA 0.832 5.152 4.320 -0.000 0.000 0.288 271 A C -0.015 177.570 177.584 0.000 0.000 1.172 271 A CA -0.727 51.355 52.037 0.075 0.000 0.733 271 A CB 1.830 20.878 19.000 0.081 0.000 1.320 271 A HN 0.656 nan 8.150 nan 0.000 0.419 272 S N 0.504 116.219 115.700 0.025 0.000 2.584 272 S HA 0.220 4.689 4.470 -0.000 0.000 0.189 272 S C -1.568 173.133 174.600 0.169 0.000 0.869 272 S CA -0.496 57.745 58.200 0.069 0.000 1.097 272 S CB -0.341 62.897 63.200 0.063 0.000 1.677 272 S HN 0.619 nan 8.310 nan 0.000 0.460 273 D N 2.186 122.608 120.400 0.037 0.000 2.312 273 D HA 0.368 5.008 4.640 -0.000 0.000 0.252 273 D C 0.984 177.299 176.300 0.025 0.000 1.150 273 D CA 0.213 54.215 54.000 0.003 0.000 0.870 273 D CB 1.439 42.193 40.800 -0.077 0.000 1.153 273 D HN 0.531 nan 8.370 nan 0.000 0.457 274 G N 2.600 111.312 108.800 -0.146 0.000 2.684 274 G HA2 0.125 4.085 3.960 -0.000 0.000 0.255 274 G HA3 0.125 4.085 3.960 -0.000 0.000 0.255 274 G C -1.455 173.362 174.900 -0.139 0.000 1.219 274 G CA -0.879 43.951 45.100 -0.450 0.000 0.901 274 G HN 0.226 nan 8.290 nan 0.000 0.548 275 P HA -0.158 nan 4.420 nan 0.000 0.217 275 P C 1.607 178.877 177.300 -0.050 0.000 1.158 275 P CA 1.717 64.791 63.100 -0.042 0.000 0.887 275 P CB 0.225 31.885 31.700 -0.066 0.000 0.792 276 E N -1.016 119.136 120.200 -0.081 0.000 2.046 276 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 276 E C 2.023 178.594 176.600 -0.047 0.000 0.982 276 E CA 0.957 57.318 56.400 -0.065 0.000 0.800 276 E CB -0.546 29.112 29.700 -0.070 0.000 0.756 276 E HN 0.025 nan 8.360 nan 0.000 0.449 277 V N 1.362 121.253 119.914 -0.038 0.000 2.295 277 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 277 V C 2.101 178.219 176.094 0.040 0.000 1.049 277 V CA 1.527 63.822 62.300 -0.010 0.000 1.024 277 V CB -0.503 31.311 31.823 -0.015 0.000 0.648 277 V HN 0.232 nan 8.190 nan 0.000 0.447 278 F N 1.211 121.062 119.950 -0.165 0.000 2.134 278 F HA -0.186 4.341 4.527 -0.000 0.000 0.299 278 F C 2.475 178.123 175.800 -0.254 0.000 1.097 278 F CA 2.095 59.946 58.000 -0.248 0.000 1.264 278 F CB -0.741 38.115 39.000 -0.240 0.000 1.001 278 F HN 0.190 nan 8.300 nan 0.000 0.479 279 Q N 0.947 120.633 119.800 -0.191 0.000 2.096 279 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 279 Q C 2.321 178.212 176.000 -0.182 0.000 0.982 279 Q CA 2.247 57.893 55.803 -0.261 0.000 0.850 279 Q CB -0.455 28.193 28.738 -0.150 0.000 0.901 279 Q HN 0.472 nan 8.270 nan 0.000 0.422 280 K N -0.712 119.624 120.400 -0.106 0.000 2.057 280 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 280 K C 2.008 178.563 176.600 -0.076 0.000 1.050 280 K CA 1.524 57.769 56.287 -0.070 0.000 0.935 280 K CB -0.105 32.371 32.500 -0.040 0.000 0.715 280 K HN 0.278 nan 8.250 nan 0.000 0.439 281 M N 0.321 119.870 119.600 -0.085 0.000 2.080 281 M HA -0.192 4.288 4.480 -0.000 0.000 0.260 281 M C 2.182 178.404 176.300 -0.129 0.000 1.068 281 M CA 1.515 56.764 55.300 -0.084 0.000 1.109 281 M CB -0.415 32.134 32.600 -0.085 0.000 1.342 281 M HN -0.015 nan 8.290 nan 0.000 0.405 282 V N 0.591 120.320 119.914 -0.307 0.000 2.287 282 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 282 V C 2.144 178.247 176.094 0.014 0.000 1.053 282 V CA 2.027 64.210 62.300 -0.195 0.000 1.027 282 V CB -0.797 30.764 31.823 -0.437 0.000 0.646 282 V HN 0.490 nan 8.190 nan 0.000 0.447 283 E N -0.038 120.140 120.200 -0.037 0.000 2.107 283 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 283 E C 2.380 178.970 176.600 -0.015 0.000 0.982 283 E CA 1.622 58.023 56.400 0.002 0.000 0.809 283 E CB -0.275 29.419 29.700 -0.010 0.000 0.756 283 E HN 0.771 nan 8.360 nan 0.000 0.459 284 T N 0.079 114.611 114.554 -0.038 0.000 2.821 284 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 284 T C 1.426 176.049 174.700 -0.128 0.000 1.046 284 T CA 1.459 63.523 62.100 -0.060 0.000 1.139 284 T CB -0.126 68.713 68.868 -0.049 0.000 0.871 284 T HN -0.086 nan 8.240 nan 0.000 0.454 285 D N 0.941 121.257 120.400 -0.139 0.000 2.149 285 D HA 0.096 4.736 4.640 -0.000 0.000 0.201 285 D C 2.104 178.160 176.300 -0.406 0.000 0.972 285 D CA 0.674 54.410 54.000 -0.439 0.000 0.835 285 D CB -0.345 40.319 40.800 -0.227 0.000 0.966 285 D HN 0.468 nan 8.370 nan 0.000 0.476 286 I N 1.260 121.805 120.570 -0.041 0.000 2.151 286 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 286 I C 1.789 177.909 176.117 0.005 0.000 1.080 286 I CA 1.214 62.547 61.300 0.056 0.000 1.339 286 I CB -0.102 37.953 38.000 0.090 0.000 1.039 286 I HN -0.087 nan 8.210 nan 0.000 0.409 287 D N 0.480 120.857 120.400 -0.038 0.000 2.117 287 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 287 D C 2.222 178.498 176.300 -0.041 0.000 0.982 287 D CA 1.237 55.222 54.000 -0.026 0.000 0.828 287 D CB -0.289 40.494 40.800 -0.028 0.000 0.967 287 D HN 0.479 nan 8.370 nan 0.000 0.464 288 R N 0.012 120.434 120.500 -0.130 0.000 2.090 288 R HA -0.046 4.294 4.340 -0.000 0.000 0.228 288 R C 1.966 178.281 176.300 0.024 0.000 1.110 288 R CA 0.840 56.876 56.100 -0.107 0.000 0.973 288 R CB -0.724 29.460 30.300 -0.193 0.000 0.869 288 R HN 0.050 nan 8.270 nan 0.000 0.440 289 F N 2.115 122.073 119.950 0.013 0.000 2.146 289 F HA 0.044 4.571 4.527 -0.000 0.000 0.298 289 F C 2.597 178.387 175.800 -0.017 0.000 1.096 289 F CA 0.666 58.660 58.000 -0.011 0.000 1.275 289 F CB -0.884 38.115 39.000 -0.002 0.000 1.008 289 F HN -0.015 nan 8.300 nan 0.000 0.480 290 S N 0.160 115.964 115.700 0.173 0.000 2.370 290 S HA -0.183 4.287 4.470 -0.000 0.000 0.226 290 S C 2.398 177.034 174.600 0.060 0.000 1.033 290 S CA 1.101 59.355 58.200 0.091 0.000 1.011 290 S CB -0.699 62.539 63.200 0.063 0.000 0.852 290 S HN 0.352 nan 8.310 nan 0.000 0.457 291 A N 1.312 124.164 122.820 0.053 0.000 1.883 291 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 291 A C 2.139 179.747 177.584 0.039 0.000 1.186 291 A CA 1.630 53.688 52.037 0.036 0.000 0.624 291 A CB -0.754 18.261 19.000 0.024 0.000 0.822 291 A HN 0.444 nan 8.150 nan 0.000 0.444 292 L N -0.994 120.264 121.223 0.059 0.000 2.027 292 L HA -0.066 4.274 4.340 -0.000 0.000 0.206 292 L C 2.416 179.294 176.870 0.013 0.000 1.074 292 L CA 2.831 57.696 54.840 0.042 0.000 0.745 292 L CB -1.053 41.046 42.059 0.067 0.000 0.898 292 L HN 0.301 nan 8.230 nan 0.000 0.433 293 T N -0.819 113.742 114.554 0.013 0.000 2.904 293 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 293 T C 1.903 176.599 174.700 -0.007 0.000 1.059 293 T CA 1.247 63.335 62.100 -0.021 0.000 1.137 293 T CB -0.068 68.786 68.868 -0.023 0.000 0.879 293 T HN 0.324 nan 8.240 nan 0.000 0.467 294 K N 0.610 121.015 120.400 0.009 0.000 2.057 294 K HA -0.165 4.154 4.320 -0.000 0.000 0.207 294 K C 2.378 178.984 176.600 0.010 0.000 1.049 294 K CA 1.515 57.808 56.287 0.009 0.000 0.931 294 K CB -0.096 32.413 32.500 0.014 0.000 0.714 294 K HN 0.205 nan 8.250 nan 0.000 0.440 295 Q N 1.169 120.977 119.800 0.014 0.000 2.061 295 Q HA -0.156 4.183 4.340 -0.000 0.000 0.204 295 Q C 1.853 177.864 176.000 0.019 0.000 0.984 295 Q CA 2.262 58.075 55.803 0.017 0.000 0.846 295 Q CB -0.206 28.543 28.738 0.019 0.000 0.902 295 Q HN 0.630 nan 8.270 nan 0.000 0.421 296 I N -4.480 116.098 120.570 0.013 0.000 3.578 296 I HA 0.392 4.561 4.170 -0.000 0.000 0.295 296 I C 1.091 177.220 176.117 0.021 0.000 1.280 296 I CA 0.551 61.864 61.300 0.022 0.000 1.347 296 I CB -0.208 37.801 38.000 0.016 0.000 1.051 296 I HN 0.267 nan 8.210 nan 0.000 0.460 297 G N 2.427 111.233 108.800 0.010 0.000 2.176 297 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.252 297 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.252 297 G C -0.244 174.655 174.900 -0.001 0.000 1.024 297 G CA 0.320 45.424 45.100 0.006 0.000 0.755 297 G HN 0.454 nan 8.290 nan 0.000 0.507 298 L N 0.477 121.692 121.223 -0.013 0.000 2.281 298 L HA 0.745 5.085 4.340 -0.000 0.000 0.285 298 L C -0.031 176.806 176.870 -0.054 0.000 1.074 298 L CA -0.464 54.362 54.840 -0.023 0.000 0.817 298 L CB 0.641 42.676 42.059 -0.041 0.000 1.168 298 L HN 0.075 nan 8.230 nan 0.000 0.434 299 K N 3.933 124.292 120.400 -0.068 0.000 2.435 299 K HA 0.430 4.750 4.320 -0.000 0.000 0.251 299 K C -0.220 176.281 176.600 -0.166 0.000 0.954 299 K CA -0.662 55.551 56.287 -0.123 0.000 0.820 299 K CB 2.199 34.643 32.500 -0.093 0.000 1.292 299 K HN 0.382 nan 8.250 nan 0.000 0.436 300 V N 0.567 120.292 119.914 -0.316 0.000 3.645 300 V HA -0.024 4.096 4.120 -0.000 0.000 0.275 300 V C -0.197 175.694 176.094 -0.337 0.000 1.356 300 V CA 0.621 62.699 62.300 -0.369 0.000 1.051 300 V CB 0.149 31.612 31.823 -0.600 0.000 0.828 300 V HN 0.847 nan 8.190 nan 0.000 0.441 301 D N 0.000 120.223 120.400 -0.294 0.000 6.856 301 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 301 D CA 0.000 53.919 54.000 -0.136 0.000 0.868 301 D CB 0.000 40.768 40.800 -0.054 0.000 0.688 301 D HN 0.000 nan 8.370 nan 0.000 0.683