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 3frs_1_A DATA FIRST_RESID 5 DATA SEQUENCE GFKAERLRVN LRLVINRLKL LEKKKTELAQ KARKEIADYL AAGKDERARI DATA SEQUENCE RVEHIIREDY LVEAMEILEL YCDLLLARFG LIQSMKXLDS GLAESVSTLI DATA SEQUENCE WAAPRLQSEV AELKIVADQL CAKYSKEYGK LCRTNQIGTV NDRLMHKLSV DATA SEQUENCE EAPPKILVER YLIEIAKNYN VPYEPD 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.933 3.960 -0.045 0.000 0.244 5 G C 0.000 174.960 174.900 0.100 0.000 0.946 5 G CA 0.000 45.139 45.100 0.065 0.000 0.502 6 F N 2.432 122.364 119.950 -0.030 0.000 2.471 6 F HA 0.635 5.135 4.527 -0.045 0.000 0.365 6 F C 0.114 175.899 175.800 -0.024 0.000 1.095 6 F CA -0.647 57.331 58.000 -0.037 0.000 1.174 6 F CB 0.839 39.788 39.000 -0.084 0.000 1.105 6 F HN 0.082 nan 8.300 nan 0.000 0.535 7 K N 5.931 125.986 120.400 -0.575 0.000 2.367 7 K HA 0.536 4.829 4.320 -0.045 0.000 0.263 7 K C 0.675 176.799 176.600 -0.793 0.000 1.000 7 K CA -0.072 55.890 56.287 -0.542 0.000 0.891 7 K CB 1.513 33.872 32.500 -0.234 0.000 1.117 7 K HN 0.621 nan 8.250 nan 0.000 0.443 8 A N 2.338 124.689 122.820 -0.781 0.000 1.940 8 A HA -0.235 4.058 4.320 -0.045 0.000 0.219 8 A C 2.091 179.677 177.584 0.003 0.000 1.176 8 A CA 1.970 53.752 52.037 -0.426 0.000 0.631 8 A CB -0.294 18.605 19.000 -0.167 0.000 0.814 8 A HN 0.817 nan 8.150 nan 0.000 0.446 9 E N -0.109 120.060 120.200 -0.052 0.000 2.107 9 E HA -0.122 4.201 4.350 -0.045 0.000 0.191 9 E C 2.181 178.763 176.600 -0.030 0.000 0.982 9 E CA 1.087 57.483 56.400 -0.008 0.000 0.809 9 E CB -0.240 29.444 29.700 -0.026 0.000 0.756 9 E HN 0.507 nan 8.360 nan 0.000 0.459 10 R N -0.197 120.261 120.500 -0.071 0.000 2.103 10 R HA -0.168 4.145 4.340 -0.045 0.000 0.242 10 R C 2.342 178.641 176.300 -0.000 0.000 1.142 10 R CA 1.481 57.553 56.100 -0.047 0.000 0.960 10 R CB -0.598 29.661 30.300 -0.068 0.000 0.858 10 R HN 0.280 nan 8.270 nan 0.000 0.439 11 L N 1.610 122.853 121.223 0.034 0.000 1.994 11 L HA -0.219 4.094 4.340 -0.045 0.000 0.208 11 L C 2.567 179.500 176.870 0.104 0.000 1.071 11 L CA 1.942 56.882 54.840 0.166 0.000 0.745 11 L CB -0.566 41.714 42.059 0.368 0.000 0.892 11 L HN 0.130 nan 8.230 nan 0.000 0.431 12 R N -1.287 119.214 120.500 0.001 0.000 2.081 12 R HA -0.112 4.201 4.340 -0.045 0.000 0.235 12 R C 1.865 178.066 176.300 -0.164 0.000 1.131 12 R CA 1.857 57.756 56.100 -0.336 0.000 0.960 12 R CB -1.427 28.464 30.300 -0.683 0.000 0.856 12 R HN 0.276 nan 8.270 nan 0.000 0.436 13 V N 2.301 122.163 119.914 -0.086 0.000 2.287 13 V HA -0.251 3.842 4.120 -0.045 0.000 0.248 13 V C 2.002 178.077 176.094 -0.031 0.000 1.053 13 V CA 2.151 64.418 62.300 -0.055 0.000 1.027 13 V CB -0.653 31.150 31.823 -0.035 0.000 0.646 13 V HN 0.482 nan 8.190 nan 0.000 0.447 14 N N -0.224 118.471 118.700 -0.007 0.000 2.250 14 N HA 0.000 4.713 4.740 -0.045 0.000 0.181 14 N C 1.887 177.410 175.510 0.021 0.000 1.017 14 N CA 0.957 54.015 53.050 0.014 0.000 0.866 14 N CB -0.130 38.377 38.487 0.034 0.000 0.985 14 N HN 0.372 nan 8.380 nan 0.000 0.429 15 L N 0.812 122.048 121.223 0.021 0.000 2.081 15 L HA -0.183 4.130 4.340 -0.045 0.000 0.212 15 L C 2.585 179.454 176.870 -0.002 0.000 1.080 15 L CA 1.144 55.998 54.840 0.025 0.000 0.754 15 L CB -0.127 41.939 42.059 0.012 0.000 0.893 15 L HN 0.054 nan 8.230 nan 0.000 0.433 16 R N -0.058 120.422 120.500 -0.032 0.000 2.073 16 R HA -0.054 4.259 4.340 -0.045 0.000 0.229 16 R C 2.162 178.455 176.300 -0.012 0.000 1.120 16 R CA 1.202 57.282 56.100 -0.033 0.000 0.967 16 R CB -0.389 29.878 30.300 -0.055 0.000 0.862 16 R HN 0.208 nan 8.270 nan 0.000 0.436 17 L N -0.505 120.714 121.223 -0.006 0.000 2.083 17 L HA -0.160 4.153 4.340 -0.045 0.000 0.209 17 L C 2.169 179.047 176.870 0.013 0.000 1.083 17 L CA 0.872 55.713 54.840 0.003 0.000 0.752 17 L CB -0.409 41.653 42.059 0.004 0.000 0.899 17 L HN 0.039 nan 8.230 nan 0.000 0.433 18 V N 0.216 120.143 119.914 0.021 0.000 2.261 18 V HA -0.309 3.784 4.120 -0.045 0.000 0.246 18 V C 2.335 178.447 176.094 0.029 0.000 1.047 18 V CA 1.972 64.291 62.300 0.032 0.000 1.015 18 V CB -0.295 31.558 31.823 0.049 0.000 0.642 18 V HN 0.299 nan 8.190 nan 0.000 0.446 19 I N 0.604 121.188 120.570 0.024 0.000 2.151 19 I HA -0.291 3.852 4.170 -0.045 0.000 0.243 19 I C 2.337 178.462 176.117 0.014 0.000 1.080 19 I CA 1.727 63.039 61.300 0.019 0.000 1.339 19 I CB -0.554 37.454 38.000 0.012 0.000 1.039 19 I HN 0.379 nan 8.210 nan 0.000 0.409 20 N N 0.319 119.025 118.700 0.010 0.000 2.166 20 N HA -0.156 4.557 4.740 -0.045 0.000 0.186 20 N C 1.932 177.449 175.510 0.012 0.000 1.019 20 N CA 0.967 54.022 53.050 0.008 0.000 0.856 20 N CB -0.345 38.144 38.487 0.004 0.000 0.993 20 N HN 0.227 nan 8.380 nan 0.000 0.426 21 R N 0.908 121.417 120.500 0.016 0.000 2.073 21 R HA 0.109 4.422 4.340 -0.045 0.000 0.229 21 R C 2.214 178.527 176.300 0.021 0.000 1.120 21 R CA 0.451 56.562 56.100 0.018 0.000 0.967 21 R CB -0.693 29.620 30.300 0.021 0.000 0.862 21 R HN 0.263 nan 8.270 nan 0.000 0.436 22 L N 0.734 121.971 121.223 0.024 0.000 1.989 22 L HA -0.237 4.076 4.340 -0.045 0.000 0.211 22 L C 2.539 179.421 176.870 0.020 0.000 1.071 22 L CA 1.711 56.566 54.840 0.026 0.000 0.749 22 L CB -0.482 41.594 42.059 0.028 0.000 0.890 22 L HN 0.141 nan 8.230 nan 0.000 0.431 23 K N -0.247 120.163 120.400 0.016 0.000 2.059 23 K HA -0.267 4.026 4.320 -0.045 0.000 0.212 23 K C 2.029 178.638 176.600 0.014 0.000 1.050 23 K CA 1.728 58.023 56.287 0.013 0.000 0.927 23 K CB -0.389 32.117 32.500 0.010 0.000 0.714 23 K HN 0.100 nan 8.250 nan 0.000 0.447 24 L N 1.210 122.442 121.223 0.015 0.000 1.994 24 L HA -0.156 4.157 4.340 -0.045 0.000 0.208 24 L C 1.945 178.826 176.870 0.018 0.000 1.071 24 L CA 1.535 56.384 54.840 0.015 0.000 0.745 24 L CB -0.286 41.781 42.059 0.015 0.000 0.892 24 L HN 0.141 nan 8.230 nan 0.000 0.431 25 L N -0.746 120.489 121.223 0.021 0.000 2.046 25 L HA -0.207 4.106 4.340 -0.045 0.000 0.208 25 L C 2.520 179.405 176.870 0.025 0.000 1.077 25 L CA 1.441 56.296 54.840 0.024 0.000 0.747 25 L CB -0.662 41.413 42.059 0.027 0.000 0.896 25 L HN 0.355 nan 8.230 nan 0.000 0.432 26 E N 0.111 120.325 120.200 0.024 0.000 2.049 26 E HA -0.287 4.036 4.350 -0.045 0.000 0.198 26 E C 2.226 178.839 176.600 0.022 0.000 1.007 26 E CA 1.431 57.844 56.400 0.023 0.000 0.809 26 E CB -0.110 29.602 29.700 0.020 0.000 0.749 26 E HN 0.242 nan 8.360 nan 0.000 0.450 27 K N 1.415 121.826 120.400 0.019 0.000 2.032 27 K HA -0.222 4.071 4.320 -0.045 0.000 0.209 27 K C 1.933 178.546 176.600 0.021 0.000 1.048 27 K CA 1.417 57.715 56.287 0.018 0.000 0.927 27 K CB -0.050 32.459 32.500 0.015 0.000 0.712 27 K HN -0.016 nan 8.250 nan 0.000 0.441 28 K N 0.730 121.144 120.400 0.023 0.000 2.009 28 K HA -0.145 4.148 4.320 -0.045 0.000 0.210 28 K C 2.246 178.864 176.600 0.031 0.000 1.049 28 K CA 1.646 57.949 56.287 0.026 0.000 0.929 28 K CB -0.112 32.404 32.500 0.027 0.000 0.714 28 K HN 0.209 nan 8.250 nan 0.000 0.440 29 K N 0.068 120.486 120.400 0.030 0.000 2.211 29 K HA -0.070 4.223 4.320 -0.045 0.000 0.203 29 K C 2.091 178.708 176.600 0.028 0.000 1.050 29 K CA 1.325 57.630 56.287 0.030 0.000 0.945 29 K CB -0.087 32.427 32.500 0.024 0.000 0.732 29 K HN 0.155 nan 8.250 nan 0.000 0.451 30 T N 1.385 115.955 114.554 0.027 0.000 2.821 30 T HA -0.110 4.213 4.350 -0.045 0.000 0.267 30 T C 1.589 176.309 174.700 0.033 0.000 1.046 30 T CA 1.224 63.340 62.100 0.028 0.000 1.139 30 T CB -0.054 68.828 68.868 0.023 0.000 0.871 30 T HN 0.331 nan 8.240 nan 0.000 0.454 31 E N 0.944 121.164 120.200 0.033 0.000 2.028 31 E HA -0.021 4.302 4.350 -0.045 0.000 0.191 31 E C 2.256 178.884 176.600 0.046 0.000 0.988 31 E CA 0.841 57.263 56.400 0.036 0.000 0.799 31 E CB -0.322 29.396 29.700 0.031 0.000 0.755 31 E HN 0.367 nan 8.360 nan 0.000 0.447 32 L N 0.676 121.929 121.223 0.050 0.000 2.043 32 L HA -0.238 4.075 4.340 -0.045 0.000 0.212 32 L C 2.554 179.471 176.870 0.078 0.000 1.075 32 L CA 1.170 56.050 54.840 0.067 0.000 0.752 32 L CB -0.544 41.562 42.059 0.080 0.000 0.891 32 L HN 0.176 nan 8.230 nan 0.000 0.432 33 A N -0.961 121.896 122.820 0.061 0.000 2.014 33 A HA -0.208 4.085 4.320 -0.045 0.000 0.218 33 A C 2.198 179.825 177.584 0.073 0.000 1.163 33 A CA 1.296 53.369 52.037 0.060 0.000 0.652 33 A CB -0.307 18.713 19.000 0.033 0.000 0.808 33 A HN 0.353 nan 8.150 nan 0.000 0.449 34 Q N 0.290 120.132 119.800 0.069 0.000 2.123 34 Q HA -0.032 4.281 4.340 -0.045 0.000 0.199 34 Q C 1.877 177.934 176.000 0.095 0.000 0.966 34 Q CA 1.795 57.650 55.803 0.087 0.000 0.845 34 Q CB -0.219 28.563 28.738 0.073 0.000 0.907 34 Q HN 0.660 nan 8.270 nan 0.000 0.439 35 K N -0.605 119.838 120.400 0.072 0.000 2.097 35 K HA -0.034 4.259 4.320 -0.045 0.000 0.205 35 K C 1.933 178.554 176.600 0.035 0.000 1.050 35 K CA 1.005 57.324 56.287 0.053 0.000 0.938 35 K CB -0.140 32.387 32.500 0.045 0.000 0.718 35 K HN 0.225 nan 8.250 nan 0.000 0.442 36 A N 1.575 124.433 122.820 0.063 0.000 1.969 36 A HA -0.136 4.157 4.320 -0.045 0.000 0.218 36 A C 1.989 179.597 177.584 0.040 0.000 1.169 36 A CA 1.051 53.135 52.037 0.078 0.000 0.635 36 A CB -0.274 18.814 19.000 0.147 0.000 0.810 36 A HN 0.201 nan 8.150 nan 0.000 0.445 37 R N -0.524 119.993 120.500 0.028 0.000 2.092 37 R HA -0.066 4.247 4.340 -0.045 0.000 0.231 37 R C 2.240 178.349 176.300 -0.319 0.000 1.119 37 R CA 1.235 57.315 56.100 -0.032 0.000 0.970 37 R CB -0.199 30.154 30.300 0.088 0.000 0.864 37 R HN 0.362 nan 8.270 nan 0.000 0.440 38 K N 1.626 121.853 120.400 -0.288 0.000 2.057 38 K HA -0.157 4.136 4.320 -0.045 0.000 0.206 38 K C 1.581 177.982 176.600 -0.332 0.000 1.050 38 K CA 1.504 57.503 56.287 -0.481 0.000 0.935 38 K CB 0.135 32.584 32.500 -0.085 0.000 0.715 38 K HN 0.204 nan 8.250 nan 0.000 0.439 39 E N 0.235 120.329 120.200 -0.176 0.000 2.153 39 E HA -0.134 4.189 4.350 -0.045 0.000 0.194 39 E C 2.053 178.551 176.600 -0.170 0.000 0.988 39 E CA 1.011 57.308 56.400 -0.173 0.000 0.811 39 E CB -0.021 29.643 29.700 -0.060 0.000 0.746 39 E HN 0.279 nan 8.360 nan 0.000 0.466 40 I N 0.604 121.156 120.570 -0.029 0.000 2.406 40 I HA -0.179 3.964 4.170 -0.045 0.000 0.249 40 I C 2.350 178.464 176.117 -0.005 0.000 1.122 40 I CA 0.575 61.950 61.300 0.125 0.000 1.431 40 I CB -0.073 37.996 38.000 0.115 0.000 1.087 40 I HN 0.069 nan 8.210 nan 0.000 0.424 41 A N 0.450 123.138 122.820 -0.219 0.000 1.940 41 A HA -0.264 4.029 4.320 -0.045 0.000 0.219 41 A C 1.913 179.419 177.584 -0.132 0.000 1.176 41 A CA 2.181 54.073 52.037 -0.241 0.000 0.631 41 A CB -0.586 18.040 19.000 -0.623 0.000 0.814 41 A HN 0.347 nan 8.150 nan 0.000 0.446 42 D N -1.415 118.867 120.400 -0.197 0.000 2.144 42 D HA -0.119 4.494 4.640 -0.045 0.000 0.200 42 D C 1.653 177.861 176.300 -0.154 0.000 0.978 42 D CA 1.264 55.144 54.000 -0.201 0.000 0.833 42 D CB -0.398 40.215 40.800 -0.312 0.000 0.961 42 D HN 0.587 nan 8.370 nan 0.000 0.470 43 Y N 0.957 121.236 120.300 -0.035 0.000 2.200 43 Y HA -0.032 4.491 4.550 -0.045 0.000 0.290 43 Y C 2.485 178.382 175.900 -0.005 0.000 1.137 43 Y CA 0.486 58.576 58.100 -0.017 0.000 1.163 43 Y CB -0.652 37.800 38.460 -0.013 0.000 0.988 43 Y HN -0.052 nan 8.280 nan 0.000 0.518 44 L N -0.993 120.323 121.223 0.156 0.000 2.083 44 L HA -0.219 4.094 4.340 -0.045 0.000 0.209 44 L C 2.543 179.459 176.870 0.077 0.000 1.083 44 L CA 1.193 56.101 54.840 0.113 0.000 0.752 44 L CB -0.805 41.326 42.059 0.121 0.000 0.899 44 L HN 0.228 nan 8.230 nan 0.000 0.433 45 A N -0.223 122.629 122.820 0.052 0.000 2.014 45 A HA -0.012 4.281 4.320 -0.045 0.000 0.218 45 A C 2.508 180.111 177.584 0.032 0.000 1.163 45 A CA 1.261 53.320 52.037 0.036 0.000 0.652 45 A CB -0.394 18.618 19.000 0.020 0.000 0.808 45 A HN 0.380 nan 8.150 nan 0.000 0.449 46 A N -0.395 122.449 122.820 0.041 0.000 1.841 46 A HA 0.356 4.649 4.320 -0.045 0.000 0.216 46 A C 1.388 178.995 177.584 0.039 0.000 1.199 46 A CA 1.639 53.702 52.037 0.043 0.000 0.621 46 A CB -0.887 18.157 19.000 0.073 0.000 0.835 46 A HN 1.337 nan 8.150 nan 0.000 0.445 47 G N -2.944 105.883 108.800 0.044 0.000 2.766 47 G HA2 0.498 4.431 3.960 -0.045 0.000 0.297 47 G HA3 0.498 4.431 3.960 -0.045 0.000 0.297 47 G C -0.166 174.757 174.900 0.039 0.000 1.431 47 G CA 0.019 45.161 45.100 0.070 0.000 1.042 47 G HN 0.221 nan 8.290 nan 0.000 0.542 48 K N 0.794 121.215 120.400 0.034 0.000 3.456 48 K HA -0.121 4.172 4.320 -0.045 0.000 0.297 48 K C 0.421 177.025 176.600 0.006 0.000 1.371 48 K CA 0.975 57.292 56.287 0.050 0.000 0.916 48 K CB -0.996 31.613 32.500 0.182 0.000 1.413 48 K HN 0.725 nan 8.250 nan 0.000 0.474 49 D N 1.340 121.739 120.400 -0.001 0.000 2.269 49 D HA -0.138 4.475 4.640 -0.045 0.000 0.208 49 D C 1.785 178.065 176.300 -0.033 0.000 0.963 49 D CA 1.643 55.638 54.000 -0.009 0.000 0.864 49 D CB 0.224 41.007 40.800 -0.030 0.000 0.936 49 D HN 0.690 nan 8.370 nan 0.000 0.505 50 E N 1.091 121.260 120.200 -0.051 0.000 2.216 50 E HA -0.074 4.249 4.350 -0.045 0.000 0.192 50 E C 2.018 178.557 176.600 -0.102 0.000 0.988 50 E CA 0.357 56.721 56.400 -0.060 0.000 0.834 50 E CB -0.025 29.645 29.700 -0.050 0.000 0.772 50 E HN 0.056 nan 8.360 nan 0.000 0.479 51 R N 0.591 120.990 120.500 -0.168 0.000 2.062 51 R HA 0.045 4.358 4.340 -0.045 0.000 0.229 51 R C 2.515 178.604 176.300 -0.351 0.000 1.128 51 R CA 1.271 57.179 56.100 -0.320 0.000 0.960 51 R CB -0.363 29.620 30.300 -0.529 0.000 0.855 51 R HN 0.291 nan 8.270 nan 0.000 0.432 52 A N 1.029 123.697 122.820 -0.254 0.000 1.908 52 A HA -0.234 4.059 4.320 -0.045 0.000 0.218 52 A C 2.099 179.667 177.584 -0.028 0.000 1.181 52 A CA 1.631 53.620 52.037 -0.080 0.000 0.627 52 A CB -0.502 18.532 19.000 0.057 0.000 0.818 52 A HN 0.235 nan 8.150 nan 0.000 0.445 53 R N -0.587 119.899 120.500 -0.024 0.000 2.120 53 R HA -0.043 4.270 4.340 -0.045 0.000 0.234 53 R C 1.773 178.060 176.300 -0.022 0.000 1.123 53 R CA 1.595 57.695 56.100 0.000 0.000 0.975 53 R CB -0.318 29.983 30.300 0.003 0.000 0.866 53 R HN 0.604 nan 8.270 nan 0.000 0.446 54 I N -0.561 119.976 120.570 -0.055 0.000 2.400 54 I HA -0.121 4.022 4.170 -0.045 0.000 0.248 54 I C 2.292 178.384 176.117 -0.041 0.000 1.109 54 I CA 0.838 62.107 61.300 -0.052 0.000 1.425 54 I CB -0.109 37.849 38.000 -0.071 0.000 1.094 54 I HN 0.072 nan 8.210 nan 0.000 0.425 55 R N 0.052 120.517 120.500 -0.058 0.000 2.115 55 R HA -0.056 4.257 4.340 -0.045 0.000 0.226 55 R C 2.269 178.599 176.300 0.051 0.000 1.100 55 R CA 0.742 56.835 56.100 -0.012 0.000 0.980 55 R CB -0.336 29.942 30.300 -0.036 0.000 0.875 55 R HN 0.175 nan 8.270 nan 0.000 0.445 56 V N 1.708 121.644 119.914 0.037 0.000 2.867 56 V HA -0.205 3.888 4.120 -0.045 0.000 0.260 56 V C 1.411 177.485 176.094 -0.034 0.000 1.099 56 V CA 1.715 64.046 62.300 0.052 0.000 1.122 56 V CB -0.253 31.620 31.823 0.083 0.000 0.708 56 V HN 0.327 nan 8.190 nan 0.000 0.490 57 E N -0.857 119.320 120.200 -0.039 0.000 2.204 57 E HA -0.249 4.074 4.350 -0.045 0.000 0.194 57 E C 1.969 178.539 176.600 -0.050 0.000 0.989 57 E CA 1.228 57.578 56.400 -0.084 0.000 0.824 57 E CB -0.153 29.520 29.700 -0.044 0.000 0.756 57 E HN 0.842 nan 8.360 nan 0.000 0.477 58 H N 0.914 119.945 119.070 -0.064 0.000 2.357 58 H HA -0.040 4.489 4.556 -0.045 0.000 0.301 58 H C 1.846 177.150 175.328 -0.041 0.000 1.082 58 H CA 1.543 57.567 56.048 -0.039 0.000 1.342 58 H CB -0.055 29.701 29.762 -0.012 0.000 1.389 58 H HN 0.068 nan 8.280 nan 0.000 0.511 59 I N -0.031 120.481 120.570 -0.096 0.000 2.226 59 I HA -0.245 3.898 4.170 -0.045 0.000 0.245 59 I C 2.184 178.194 176.117 -0.178 0.000 1.100 59 I CA 1.321 62.565 61.300 -0.094 0.000 1.374 59 I CB -0.296 37.769 38.000 0.109 0.000 1.057 59 I HN 0.300 nan 8.210 nan 0.000 0.413 60 I N 0.351 120.685 120.570 -0.392 0.000 2.286 60 I HA -0.294 3.849 4.170 -0.045 0.000 0.248 60 I C 2.797 178.642 176.117 -0.453 0.000 1.115 60 I CA 1.334 62.228 61.300 -0.676 0.000 1.392 60 I CB -0.366 37.138 38.000 -0.827 0.000 1.065 60 I HN 0.170 nan 8.210 nan 0.000 0.418 61 R N 0.507 120.849 120.500 -0.263 0.000 2.090 61 R HA -0.130 4.183 4.340 -0.045 0.000 0.228 61 R C 2.256 178.497 176.300 -0.098 0.000 1.110 61 R CA 1.043 57.074 56.100 -0.116 0.000 0.973 61 R CB 0.063 30.320 30.300 -0.071 0.000 0.869 61 R HN 0.281 nan 8.270 nan 0.000 0.440 62 E N 0.666 120.739 120.200 -0.212 0.000 2.051 62 E HA -0.175 4.148 4.350 -0.045 0.000 0.192 62 E C 1.542 178.118 176.600 -0.041 0.000 0.991 62 E CA 1.249 57.557 56.400 -0.155 0.000 0.799 62 E CB -0.158 29.395 29.700 -0.245 0.000 0.748 62 E HN 0.344 nan 8.360 nan 0.000 0.449 63 D N -0.071 120.304 120.400 -0.042 0.000 2.117 63 D HA -0.158 4.455 4.640 -0.045 0.000 0.197 63 D C 1.886 178.256 176.300 0.116 0.000 0.987 63 D CA 0.854 54.870 54.000 0.028 0.000 0.829 63 D CB -0.369 40.462 40.800 0.053 0.000 0.961 63 D HN 0.190 nan 8.370 nan 0.000 0.460 64 Y N 0.437 120.748 120.300 0.019 0.000 2.181 64 Y HA -0.092 4.432 4.550 -0.043 0.000 0.288 64 Y C 2.218 178.131 175.900 0.022 0.000 1.146 64 Y CA 0.172 58.287 58.100 0.025 0.000 1.164 64 Y CB -0.930 37.535 38.460 0.008 0.000 0.982 64 Y HN -0.014 nan 8.280 nan 0.000 0.515 65 L N -0.722 120.606 121.223 0.176 0.000 2.083 65 L HA -0.141 4.172 4.340 -0.045 0.000 0.209 65 L C 2.240 179.159 176.870 0.082 0.000 1.083 65 L CA 1.355 56.257 54.840 0.103 0.000 0.752 65 L CB -0.962 41.133 42.059 0.061 0.000 0.899 65 L HN 0.002 nan 8.230 nan 0.000 0.433 66 V N -0.223 119.736 119.914 0.075 0.000 2.295 66 V HA -0.283 3.810 4.120 -0.045 0.000 0.246 66 V C 2.477 178.608 176.094 0.060 0.000 1.049 66 V CA 2.021 64.355 62.300 0.058 0.000 1.024 66 V CB -0.633 31.219 31.823 0.048 0.000 0.648 66 V HN 0.500 nan 8.190 nan 0.000 0.447 67 E N 0.222 120.475 120.200 0.087 0.000 2.160 67 E HA -0.197 4.127 4.350 -0.045 0.000 0.195 67 E C 2.246 178.872 176.600 0.043 0.000 0.991 67 E CA 1.277 57.721 56.400 0.073 0.000 0.810 67 E CB -0.296 29.478 29.700 0.123 0.000 0.742 67 E HN 0.626 nan 8.360 nan 0.000 0.466 68 A N 0.807 123.664 122.820 0.061 0.000 1.929 68 A HA -0.106 4.187 4.320 -0.045 0.000 0.216 68 A C 2.107 179.717 177.584 0.045 0.000 1.176 68 A CA 0.948 53.017 52.037 0.053 0.000 0.628 68 A CB -0.291 18.758 19.000 0.081 0.000 0.816 68 A HN 0.115 nan 8.150 nan 0.000 0.444 69 M N -0.714 118.914 119.600 0.046 0.000 2.229 69 M HA -0.148 4.305 4.480 -0.045 0.000 0.264 69 M C 1.963 178.270 176.300 0.011 0.000 1.063 69 M CA 1.410 56.733 55.300 0.038 0.000 1.114 69 M CB -0.360 32.263 32.600 0.039 0.000 1.387 69 M HN 0.493 nan 8.290 nan 0.000 0.420 70 E N 0.765 120.964 120.200 -0.002 0.000 2.031 70 E HA -0.172 4.151 4.350 -0.045 0.000 0.193 70 E C 1.924 178.471 176.600 -0.087 0.000 0.994 70 E CA 1.275 57.658 56.400 -0.030 0.000 0.800 70 E CB -0.161 29.526 29.700 -0.022 0.000 0.752 70 E HN 0.488 nan 8.360 nan 0.000 0.447 71 I N 0.734 121.231 120.570 -0.122 0.000 2.163 71 I HA -0.289 3.854 4.170 -0.045 0.000 0.243 71 I C 2.251 178.150 176.117 -0.364 0.000 1.085 71 I CA 0.682 61.808 61.300 -0.290 0.000 1.347 71 I CB -0.185 37.677 38.000 -0.230 0.000 1.044 71 I HN 0.135 nan 8.210 nan 0.000 0.408 72 L N 0.612 121.778 121.223 -0.096 0.000 2.012 72 L HA -0.247 4.067 4.340 -0.045 0.000 0.210 72 L C 2.523 179.419 176.870 0.042 0.000 1.073 72 L CA 1.802 56.674 54.840 0.053 0.000 0.748 72 L CB -0.981 41.142 42.059 0.106 0.000 0.891 72 L HN 0.282 nan 8.230 nan 0.000 0.431 73 E N -0.491 119.709 120.200 -0.000 0.000 2.058 73 E HA -0.242 4.081 4.350 -0.045 0.000 0.194 73 E C 2.348 178.948 176.600 -0.000 0.000 0.997 73 E CA 1.258 57.664 56.400 0.010 0.000 0.801 73 E CB -0.134 29.565 29.700 -0.002 0.000 0.746 73 E HN 0.437 nan 8.360 nan 0.000 0.450 74 L N 0.003 121.180 121.223 -0.076 0.000 2.013 74 L HA -0.248 4.065 4.340 -0.045 0.000 0.212 74 L C 2.548 179.437 176.870 0.032 0.000 1.073 74 L CA 1.370 56.159 54.840 -0.085 0.000 0.753 74 L CB -0.603 41.318 42.059 -0.230 0.000 0.890 74 L HN 0.257 nan 8.230 nan 0.000 0.432 75 Y N -1.027 119.300 120.300 0.044 0.000 2.293 75 Y HA -0.201 4.324 4.550 -0.042 0.000 0.291 75 Y C 2.711 178.651 175.900 0.067 0.000 1.137 75 Y CA 0.351 58.484 58.100 0.054 0.000 1.202 75 Y CB -1.289 37.207 38.460 0.059 0.000 0.990 75 Y HN 0.247 nan 8.280 nan 0.000 0.537 76 C N -0.234 119.193 119.300 0.213 0.000 2.440 76 C HA -0.144 4.289 4.460 -0.045 0.000 0.278 76 C C 2.382 177.437 174.990 0.108 0.000 1.295 76 C CA 0.753 59.857 59.018 0.144 0.000 1.738 76 C CB -0.786 27.014 27.740 0.100 0.000 1.987 76 C HN 0.492 nan 8.230 nan 0.000 0.492 77 D N 0.694 121.148 120.400 0.090 0.000 2.097 77 D HA -0.118 4.495 4.640 -0.045 0.000 0.195 77 D C 1.957 178.310 176.300 0.089 0.000 0.989 77 D CA 1.014 55.054 54.000 0.066 0.000 0.827 77 D CB -0.551 40.276 40.800 0.044 0.000 0.966 77 D HN 0.424 nan 8.370 nan 0.000 0.456 78 L N 0.328 121.625 121.223 0.123 0.000 2.217 78 L HA -0.052 4.261 4.340 -0.045 0.000 0.211 78 L C 2.219 179.175 176.870 0.142 0.000 1.107 78 L CA 0.673 55.591 54.840 0.130 0.000 0.783 78 L CB 0.009 42.163 42.059 0.158 0.000 0.919 78 L HN 0.004 nan 8.230 nan 0.000 0.442 79 L N -0.907 120.416 121.223 0.167 0.000 2.027 79 L HA -0.224 4.089 4.340 -0.045 0.000 0.206 79 L C 2.455 179.490 176.870 0.275 0.000 1.074 79 L CA 1.353 56.321 54.840 0.214 0.000 0.745 79 L CB -0.519 41.681 42.059 0.234 0.000 0.898 79 L HN 0.316 nan 8.230 nan 0.000 0.433 80 L N -0.396 120.926 121.223 0.166 0.000 2.131 80 L HA -0.171 4.142 4.340 -0.045 0.000 0.210 80 L C 2.768 179.706 176.870 0.112 0.000 1.092 80 L CA 0.969 55.845 54.840 0.061 0.000 0.759 80 L CB -0.570 41.452 42.059 -0.061 0.000 0.903 80 L HN 0.237 nan 8.230 nan 0.000 0.435 81 A N 0.001 122.888 122.820 0.111 0.000 1.968 81 A HA -0.083 4.210 4.320 -0.045 0.000 0.217 81 A C 1.749 179.406 177.584 0.120 0.000 1.169 81 A CA 0.984 53.078 52.037 0.096 0.000 0.638 81 A CB -0.162 18.883 19.000 0.075 0.000 0.812 81 A HN 0.371 nan 8.150 nan 0.000 0.446 82 R N -1.794 118.797 120.500 0.152 0.000 2.865 82 R HA 0.270 4.583 4.340 -0.045 0.000 0.370 82 R C 0.196 176.609 176.300 0.189 0.000 1.168 82 R CA -0.365 55.817 56.100 0.137 0.000 1.058 82 R CB -0.132 30.224 30.300 0.093 0.000 1.419 82 R HN 0.390 nan 8.270 nan 0.000 0.580 83 F N 0.892 120.876 119.950 0.058 0.000 2.365 83 F HA 0.037 4.537 4.527 -0.044 0.000 0.300 83 F C 2.097 177.939 175.800 0.070 0.000 1.090 83 F CA 1.289 59.332 58.000 0.071 0.000 1.408 83 F CB -0.008 39.031 39.000 0.065 0.000 1.060 83 F HN 0.240 nan 8.300 nan 0.000 0.534 84 G N 0.613 109.478 108.800 0.109 0.000 2.421 84 G HA2 -0.226 3.707 3.960 -0.045 0.000 0.216 84 G HA3 -0.226 3.707 3.960 -0.045 0.000 0.216 84 G C 1.683 176.567 174.900 -0.028 0.000 1.171 84 G CA 0.772 45.888 45.100 0.026 0.000 0.775 84 G HN 0.263 nan 8.290 nan 0.000 0.543 85 L N 0.827 122.049 121.223 -0.002 0.000 2.081 85 L HA -0.097 4.216 4.340 -0.045 0.000 0.212 85 L C 2.975 179.824 176.870 -0.034 0.000 1.080 85 L CA 1.157 55.992 54.840 -0.009 0.000 0.754 85 L CB -0.948 41.119 42.059 0.014 0.000 0.893 85 L HN 0.189 nan 8.230 nan 0.000 0.433 86 I N 0.153 120.673 120.570 -0.083 0.000 2.099 86 I HA -0.227 3.916 4.170 -0.045 0.000 0.239 86 I C 0.778 176.799 176.117 -0.159 0.000 1.066 86 I CA 1.172 62.403 61.300 -0.114 0.000 1.324 86 I CB -0.915 36.908 38.000 -0.295 0.000 1.037 86 I HN 0.408 nan 8.210 nan 0.000 0.401 87 Q N 0.913 120.596 119.800 -0.196 0.000 2.397 87 Q HA 0.527 4.840 4.340 -0.045 0.000 0.260 87 Q C -0.403 175.553 176.000 -0.073 0.000 1.002 87 Q CA -0.430 55.302 55.803 -0.117 0.000 0.716 87 Q CB 1.597 30.326 28.738 -0.015 0.000 1.258 87 Q HN 0.295 nan 8.270 nan 0.000 0.477 88 S N 1.019 116.686 115.700 -0.054 0.000 2.851 88 S HA 0.847 5.290 4.470 -0.045 0.000 0.317 88 S C 0.085 174.661 174.600 -0.040 0.000 1.144 88 S CA -1.058 57.103 58.200 -0.066 0.000 0.862 88 S CB 0.461 63.618 63.200 -0.071 0.000 1.259 88 S HN 0.561 nan 8.310 nan 0.000 0.564 89 M N 1.036 120.617 119.600 -0.032 0.000 2.232 89 M HA 0.538 4.991 4.480 -0.045 0.000 0.321 89 M C -0.115 176.164 176.300 -0.034 0.000 1.101 89 M CA -0.049 55.229 55.300 -0.038 0.000 1.181 89 M CB -0.765 31.821 32.600 -0.023 0.000 1.432 89 M HN 0.802 nan 8.290 nan 0.000 0.457 93 D N 1.565 121.894 120.400 -0.119 0.000 2.351 93 D HA 0.228 4.841 4.640 -0.045 0.000 0.251 93 D C 1.217 177.459 176.300 -0.098 0.000 1.137 93 D CA 0.662 54.614 54.000 -0.081 0.000 0.879 93 D CB 1.706 42.481 40.800 -0.043 0.000 1.181 93 D HN 0.531 nan 8.370 nan 0.000 0.448 94 S N 1.975 117.632 115.700 -0.073 0.000 2.442 94 S HA -0.076 4.367 4.470 -0.045 0.000 0.236 94 S C 2.031 176.599 174.600 -0.053 0.000 1.007 94 S CA 0.670 58.831 58.200 -0.064 0.000 0.965 94 S CB -0.402 62.771 63.200 -0.045 0.000 0.773 94 S HN 0.564 nan 8.310 nan 0.000 0.504 95 G N 1.458 110.234 108.800 -0.040 0.000 2.443 95 G HA2 0.104 4.037 3.960 -0.045 0.000 0.219 95 G HA3 0.104 4.037 3.960 -0.045 0.000 0.219 95 G C 1.232 176.114 174.900 -0.030 0.000 1.131 95 G CA 0.613 45.698 45.100 -0.024 0.000 0.775 95 G HN 0.581 nan 8.290 nan 0.000 0.547 96 L N 0.234 121.426 121.223 -0.051 0.000 2.728 96 L HA 0.354 4.667 4.340 -0.045 0.000 0.238 96 L C 2.738 179.542 176.870 -0.110 0.000 1.143 96 L CA 0.216 55.020 54.840 -0.060 0.000 0.937 96 L CB 0.231 42.268 42.059 -0.037 0.000 1.225 96 L HN 0.200 nan 8.230 nan 0.000 0.507 97 A N 0.912 123.666 122.820 -0.110 0.000 1.877 97 A HA -0.241 4.052 4.320 -0.045 0.000 0.216 97 A C 2.249 179.767 177.584 -0.110 0.000 1.186 97 A CA 1.930 53.906 52.037 -0.101 0.000 0.620 97 A CB -0.315 18.642 19.000 -0.071 0.000 0.822 97 A HN 0.471 nan 8.150 nan 0.000 0.443 98 E N 0.096 120.202 120.200 -0.156 0.000 2.085 98 E HA -0.166 4.157 4.350 -0.045 0.000 0.194 98 E C 2.129 178.438 176.600 -0.486 0.000 0.994 98 E CA 1.523 57.772 56.400 -0.252 0.000 0.801 98 E CB -0.097 29.476 29.700 -0.211 0.000 0.743 98 E HN 0.602 nan 8.360 nan 0.000 0.453 99 S N 0.082 115.461 115.700 -0.535 0.000 2.356 99 S HA -0.150 4.293 4.470 -0.045 0.000 0.223 99 S C 2.084 176.516 174.600 -0.281 0.000 1.032 99 S CA 1.314 59.114 58.200 -0.667 0.000 1.005 99 S CB -0.268 62.787 63.200 -0.242 0.000 0.867 99 S HN 0.149 nan 8.310 nan 0.000 0.449 100 V N 2.550 122.391 119.914 -0.123 0.000 2.323 100 V HA -0.147 3.946 4.120 -0.045 0.000 0.244 100 V C 2.818 178.953 176.094 0.069 0.000 1.041 100 V CA 1.836 64.146 62.300 0.017 0.000 1.025 100 V CB -1.119 30.702 31.823 -0.003 0.000 0.656 100 V HN 0.693 nan 8.190 nan 0.000 0.451 101 S N 0.097 115.813 115.700 0.026 0.000 2.348 101 S HA -0.251 4.192 4.470 -0.045 0.000 0.221 101 S C 1.974 176.588 174.600 0.024 0.000 1.033 101 S CA 2.087 60.280 58.200 -0.012 0.000 1.010 101 S CB -1.103 62.043 63.200 -0.090 0.000 0.891 101 S HN 0.556 nan 8.310 nan 0.000 0.442 102 T N 2.855 117.382 114.554 -0.044 0.000 2.759 102 T HA 0.078 4.401 4.350 -0.045 0.000 0.269 102 T C 1.745 176.570 174.700 0.208 0.000 1.042 102 T CA 1.445 63.574 62.100 0.047 0.000 1.140 102 T CB -0.539 68.299 68.868 -0.049 0.000 0.864 102 T HN 0.279 nan 8.240 nan 0.000 0.455 103 L N -0.027 121.282 121.223 0.145 0.000 2.093 103 L HA 0.031 4.344 4.340 -0.045 0.000 0.208 103 L C 2.364 179.337 176.870 0.172 0.000 1.085 103 L CA 1.031 55.981 54.840 0.183 0.000 0.755 103 L CB -0.419 41.737 42.059 0.161 0.000 0.904 103 L HN 0.264 nan 8.230 nan 0.000 0.435 104 I N -1.733 118.932 120.570 0.159 0.000 2.315 104 I HA -0.304 3.839 4.170 -0.045 0.000 0.248 104 I C 2.313 178.505 176.117 0.126 0.000 1.117 104 I CA 1.402 62.780 61.300 0.130 0.000 1.404 104 I CB -0.297 37.773 38.000 0.116 0.000 1.071 104 I HN 0.383 nan 8.210 nan 0.000 0.419 105 W N 1.674 122.970 121.300 -0.008 0.000 2.354 105 W HA -0.223 4.409 4.660 -0.046 0.000 0.315 105 W C 2.514 179.039 176.519 0.010 0.000 1.206 105 W CA 2.000 59.338 57.345 -0.012 0.000 1.290 105 W CB -0.118 29.328 29.460 -0.023 0.000 1.152 105 W HN 0.056 nan 8.180 nan 0.000 0.489 106 A N 0.210 123.227 122.820 0.328 0.000 2.119 106 A HA 0.126 4.419 4.320 -0.045 0.000 0.217 106 A C 1.944 179.521 177.584 -0.012 0.000 1.153 106 A CA 1.549 53.697 52.037 0.186 0.000 0.692 106 A CB -1.241 17.981 19.000 0.371 0.000 0.799 106 A HN 0.368 nan 8.150 nan 0.000 0.458 107 A N 1.038 123.859 122.820 0.001 0.000 1.865 107 A HA -0.053 4.240 4.320 -0.045 0.000 0.217 107 A C 0.221 177.768 177.584 -0.061 0.000 1.191 107 A CA 1.861 53.895 52.037 -0.005 0.000 0.623 107 A CB -1.633 17.382 19.000 0.025 0.000 0.826 107 A HN 0.444 nan 8.150 nan 0.000 0.444 108 P HA -0.131 nan 4.420 nan 0.000 0.216 108 P C 1.256 178.472 177.300 -0.139 0.000 1.150 108 P CA 1.316 64.337 63.100 -0.132 0.000 0.837 108 P CB -0.087 31.502 31.700 -0.185 0.000 0.786 109 R N -0.942 119.437 120.500 -0.201 0.000 2.075 109 R HA 0.029 4.342 4.340 -0.045 0.000 0.232 109 R C 2.075 178.332 176.300 -0.072 0.000 1.126 109 R CA 1.157 57.159 56.100 -0.164 0.000 0.963 109 R CB -1.089 29.068 30.300 -0.238 0.000 0.858 109 R HN 0.218 nan 8.270 nan 0.000 0.435 110 L N 0.798 121.995 121.223 -0.043 0.000 2.664 110 L HA 0.094 4.407 4.340 -0.045 0.000 0.233 110 L C 1.619 178.491 176.870 0.004 0.000 1.113 110 L CA -0.050 54.789 54.840 -0.002 0.000 0.896 110 L CB 0.078 42.155 42.059 0.030 0.000 1.163 110 L HN 0.239 nan 8.230 nan 0.000 0.497 111 Q N -0.479 119.317 119.800 -0.006 0.000 2.561 111 Q HA -0.112 4.202 4.340 -0.045 0.000 0.217 111 Q C 1.499 177.500 176.000 0.002 0.000 0.980 111 Q CA 1.337 57.142 55.803 0.002 0.000 0.927 111 Q CB -0.351 28.386 28.738 -0.002 0.000 0.980 111 Q HN 0.387 nan 8.270 nan 0.000 0.525 112 S N 1.342 117.041 115.700 -0.002 0.000 2.383 112 S HA -0.134 4.309 4.470 -0.045 0.000 0.227 112 S C 1.398 176.004 174.600 0.009 0.000 1.026 112 S CA 1.484 59.685 58.200 0.001 0.000 0.981 112 S CB -0.011 63.189 63.200 -0.000 0.000 0.818 112 S HN 0.552 nan 8.310 nan 0.000 0.472 113 E N 0.285 120.493 120.200 0.014 0.000 2.228 113 E HA 0.143 4.466 4.350 -0.045 0.000 0.197 113 E C -0.267 176.345 176.600 0.020 0.000 0.909 113 E CA 0.260 56.671 56.400 0.019 0.000 0.911 113 E CB 0.319 30.034 29.700 0.024 0.000 0.887 113 E HN 0.130 nan 8.360 nan 0.000 0.481 114 V N 2.447 122.375 119.914 0.023 0.000 2.288 114 V HA 0.204 4.297 4.120 -0.045 0.000 0.266 114 V C 0.846 176.954 176.094 0.024 0.000 1.048 114 V CA 0.059 62.374 62.300 0.026 0.000 0.842 114 V CB 0.615 32.458 31.823 0.034 0.000 1.064 114 V HN 0.239 nan 8.190 nan 0.000 0.472 115 A N 3.550 126.382 122.820 0.020 0.000 1.902 115 A HA -0.122 4.171 4.320 -0.045 0.000 0.217 115 A C 1.965 179.563 177.584 0.023 0.000 1.181 115 A CA 1.510 53.558 52.037 0.018 0.000 0.623 115 A CB -0.225 18.784 19.000 0.014 0.000 0.818 115 A HN 0.725 nan 8.150 nan 0.000 0.443 116 E N -0.413 119.803 120.200 0.026 0.000 2.267 116 E HA -0.152 4.171 4.350 -0.045 0.000 0.197 116 E C 1.659 178.285 176.600 0.043 0.000 0.998 116 E CA 0.712 57.130 56.400 0.031 0.000 0.830 116 E CB -0.359 29.358 29.700 0.028 0.000 0.751 116 E HN 0.491 nan 8.360 nan 0.000 0.491 117 L N 1.078 122.328 121.223 0.045 0.000 2.187 117 L HA -0.174 4.139 4.340 -0.045 0.000 0.213 117 L C 1.871 178.776 176.870 0.058 0.000 1.100 117 L CA 1.773 56.648 54.840 0.059 0.000 0.765 117 L CB -0.261 41.832 42.059 0.057 0.000 0.904 117 L HN -0.016 nan 8.230 nan 0.000 0.437 118 K N -0.540 119.885 120.400 0.043 0.000 2.002 118 K HA -0.177 4.116 4.320 -0.045 0.000 0.209 118 K C 2.054 178.687 176.600 0.055 0.000 1.048 118 K CA 2.008 58.318 56.287 0.039 0.000 0.930 118 K CB -0.196 32.320 32.500 0.026 0.000 0.714 118 K HN 0.317 nan 8.250 nan 0.000 0.438 119 I N 0.766 121.368 120.570 0.054 0.000 2.264 119 I HA -0.270 3.873 4.170 -0.045 0.000 0.248 119 I C 2.181 178.353 176.117 0.093 0.000 1.111 119 I CA 0.872 62.210 61.300 0.064 0.000 1.382 119 I CB -0.330 37.700 38.000 0.048 0.000 1.060 119 I HN -0.032 nan 8.210 nan 0.000 0.418 120 V N 0.838 120.811 119.914 0.098 0.000 2.287 120 V HA -0.328 3.765 4.120 -0.045 0.000 0.248 120 V C 2.708 178.893 176.094 0.152 0.000 1.053 120 V CA 2.101 64.480 62.300 0.132 0.000 1.027 120 V CB -1.273 30.624 31.823 0.123 0.000 0.646 120 V HN 0.526 nan 8.190 nan 0.000 0.447 121 A N -0.093 122.803 122.820 0.126 0.000 1.898 121 A HA -0.237 4.056 4.320 -0.045 0.000 0.216 121 A C 1.962 179.627 177.584 0.134 0.000 1.181 121 A CA 2.006 54.121 52.037 0.130 0.000 0.620 121 A CB -0.671 18.386 19.000 0.096 0.000 0.819 121 A HN 0.542 nan 8.150 nan 0.000 0.442 122 D N -0.320 120.148 120.400 0.113 0.000 2.104 122 D HA -0.143 4.470 4.640 -0.045 0.000 0.194 122 D C 2.200 178.588 176.300 0.146 0.000 0.994 122 D CA 1.331 55.396 54.000 0.108 0.000 0.830 122 D CB -0.277 40.572 40.800 0.082 0.000 0.959 122 D HN 0.380 nan 8.370 nan 0.000 0.452 123 Q N 0.001 119.911 119.800 0.183 0.000 2.079 123 Q HA -0.020 4.293 4.340 -0.045 0.000 0.200 123 Q C 2.637 178.823 176.000 0.311 0.000 0.974 123 Q CA 0.465 56.444 55.803 0.295 0.000 0.840 123 Q CB -0.390 28.522 28.738 0.289 0.000 0.898 123 Q HN 0.380 nan 8.270 nan 0.000 0.430 124 L N -0.236 121.135 121.223 0.248 0.000 2.079 124 L HA -0.235 4.078 4.340 -0.045 0.000 0.210 124 L C 2.638 179.626 176.870 0.196 0.000 1.081 124 L CA 0.845 55.821 54.840 0.227 0.000 0.752 124 L CB -0.449 41.767 42.059 0.261 0.000 0.896 124 L HN 0.250 nan 8.230 nan 0.000 0.433 125 C N -0.531 118.877 119.300 0.179 0.000 2.432 125 C HA -0.138 4.295 4.460 -0.045 0.000 0.277 125 C C 3.129 178.157 174.990 0.064 0.000 1.249 125 C CA 0.734 59.847 59.018 0.158 0.000 1.725 125 C CB -0.977 26.843 27.740 0.133 0.000 2.028 125 C HN 0.630 nan 8.230 nan 0.000 0.477 126 A N 0.207 123.061 122.820 0.057 0.000 1.978 126 A HA -0.236 4.057 4.320 -0.045 0.000 0.220 126 A C 2.025 179.496 177.584 -0.189 0.000 1.170 126 A CA 2.337 54.389 52.037 0.025 0.000 0.636 126 A CB -0.423 18.676 19.000 0.166 0.000 0.810 126 A HN 0.575 nan 8.150 nan 0.000 0.448 127 K N -1.971 118.124 120.400 -0.509 0.000 2.305 127 K HA 0.020 4.313 4.320 -0.045 0.000 0.199 127 K C 0.244 176.228 176.600 -1.025 0.000 1.047 127 K CA 1.054 56.657 56.287 -1.139 0.000 0.976 127 K CB -0.188 31.160 32.500 -1.920 0.000 0.765 127 K HN 0.515 nan 8.250 nan 0.000 0.474 128 Y N 0.086 120.226 120.300 -0.266 0.000 2.675 128 Y HA 0.297 4.820 4.550 -0.045 0.000 0.248 128 Y C -0.629 175.202 175.900 -0.115 0.000 1.161 128 Y CA -0.032 57.908 58.100 -0.266 0.000 1.203 128 Y CB 0.202 38.373 38.460 -0.483 0.000 1.262 128 Y HN 0.103 nan 8.280 nan 0.000 0.544 129 S N -0.674 115.050 115.700 0.041 0.000 3.175 129 S HA -0.175 4.268 4.470 -0.045 0.000 0.852 129 S C 0.349 175.028 174.600 0.132 0.000 1.047 129 S CA -0.244 58.000 58.200 0.073 0.000 1.220 129 S CB -0.221 63.019 63.200 0.067 0.000 0.858 129 S HN 0.259 nan 8.310 nan 0.000 0.254 130 K N 1.611 122.066 120.400 0.092 0.000 2.365 130 K HA -0.004 4.289 4.320 -0.045 0.000 0.199 130 K C 1.886 178.538 176.600 0.087 0.000 1.045 130 K CA 1.563 57.903 56.287 0.089 0.000 0.962 130 K CB -0.383 32.151 32.500 0.057 0.000 0.759 130 K HN 0.734 nan 8.250 nan 0.000 0.469 131 E N -0.374 119.882 120.200 0.094 0.000 2.077 131 E HA -0.195 4.128 4.350 -0.045 0.000 0.193 131 E C 1.692 178.359 176.600 0.112 0.000 0.989 131 E CA 1.154 57.605 56.400 0.085 0.000 0.800 131 E CB -0.293 29.455 29.700 0.080 0.000 0.746 131 E HN 0.282 nan 8.360 nan 0.000 0.452 132 Y N 0.785 121.102 120.300 0.029 0.000 2.274 132 Y HA -0.118 4.404 4.550 -0.045 0.000 0.290 132 Y C 2.178 178.098 175.900 0.034 0.000 1.145 132 Y CA 1.608 59.724 58.100 0.027 0.000 1.203 132 Y CB -0.595 37.889 38.460 0.040 0.000 0.984 132 Y HN 0.057 nan 8.280 nan 0.000 0.533 133 G N 0.991 109.859 108.800 0.115 0.000 2.491 133 G HA2 -0.353 3.580 3.960 -0.045 0.000 0.218 133 G HA3 -0.353 3.580 3.960 -0.045 0.000 0.218 133 G C 1.682 176.565 174.900 -0.028 0.000 1.180 133 G CA 1.432 46.559 45.100 0.047 0.000 0.774 133 G HN 0.475 nan 8.290 nan 0.000 0.562 134 K N 0.589 120.979 120.400 -0.017 0.000 2.228 134 K HA 0.153 4.446 4.320 -0.045 0.000 0.202 134 K C 2.391 178.964 176.600 -0.044 0.000 1.051 134 K CA 0.622 56.896 56.287 -0.023 0.000 0.960 134 K CB -0.477 32.019 32.500 -0.006 0.000 0.743 134 K HN 0.379 nan 8.250 nan 0.000 0.458 135 L N 1.143 122.313 121.223 -0.088 0.000 2.191 135 L HA -0.177 4.136 4.340 -0.045 0.000 0.212 135 L C 2.348 179.126 176.870 -0.152 0.000 1.103 135 L CA 0.942 55.709 54.840 -0.122 0.000 0.769 135 L CB -0.260 41.700 42.059 -0.164 0.000 0.908 135 L HN 0.305 nan 8.230 nan 0.000 0.438 136 C N -1.454 117.731 119.300 -0.191 0.000 2.684 136 C HA -0.006 4.427 4.460 -0.045 0.000 0.283 136 C C 2.736 177.809 174.990 0.139 0.000 1.346 136 C CA -0.163 58.798 59.018 -0.094 0.000 1.707 136 C CB -0.642 26.992 27.740 -0.176 0.000 2.137 136 C HN 0.400 nan 8.230 nan 0.000 0.544 137 R N 0.878 121.414 120.500 0.059 0.000 2.133 137 R HA -0.147 4.166 4.340 -0.045 0.000 0.247 137 R C 0.670 176.996 176.300 0.043 0.000 1.151 137 R CA 1.819 57.918 56.100 -0.002 0.000 0.971 137 R CB -0.497 29.762 30.300 -0.068 0.000 0.866 137 R HN 0.725 nan 8.270 nan 0.000 0.447 138 T N -1.838 112.770 114.554 0.089 0.000 2.893 138 T HA 0.144 4.467 4.350 -0.045 0.000 0.324 138 T C -0.362 174.411 174.700 0.122 0.000 1.082 138 T CA -0.901 61.273 62.100 0.124 0.000 0.983 138 T CB 1.090 69.988 68.868 0.050 0.000 1.005 138 T HN -0.072 nan 8.240 nan 0.000 0.475 139 N N 3.301 122.111 118.700 0.184 0.000 2.377 139 N HA -0.053 4.660 4.740 -0.045 0.000 0.299 139 N C 1.147 176.656 175.510 -0.001 0.000 1.251 139 N CA 0.339 53.419 53.050 0.050 0.000 1.130 139 N CB 0.048 38.506 38.487 -0.049 0.000 1.487 139 N HN 0.724 nan 8.380 nan 0.000 0.490 140 Q N 0.928 120.719 119.800 -0.015 0.000 2.391 140 Q HA 0.080 4.393 4.340 -0.045 0.000 0.211 140 Q C 1.625 177.599 176.000 -0.043 0.000 0.908 140 Q CA 0.317 56.106 55.803 -0.024 0.000 0.920 140 Q CB 0.357 29.084 28.738 -0.019 0.000 1.056 140 Q HN 0.649 nan 8.270 nan 0.000 0.523 141 I N -0.061 120.465 120.570 -0.074 0.000 2.617 141 I HA -0.036 4.107 4.170 -0.045 0.000 0.256 141 I C 1.021 177.098 176.117 -0.067 0.000 1.167 141 I CA 1.148 62.399 61.300 -0.082 0.000 1.469 141 I CB 0.072 37.976 38.000 -0.160 0.000 1.098 141 I HN 0.366 nan 8.210 nan 0.000 0.436 142 G N 0.195 108.949 108.800 -0.076 0.000 2.153 142 G HA2 -0.352 3.581 3.960 -0.045 0.000 0.252 142 G HA3 -0.352 3.581 3.960 -0.045 0.000 0.252 142 G C 0.808 175.658 174.900 -0.083 0.000 0.994 142 G CA 0.797 45.852 45.100 -0.075 0.000 0.698 142 G HN 0.477 nan 8.290 nan 0.000 0.521 143 T N -2.846 111.650 114.554 -0.097 0.000 3.015 143 T HA 0.443 4.766 4.350 -0.045 0.000 0.250 143 T C 1.186 175.806 174.700 -0.133 0.000 1.057 143 T CA 0.460 62.502 62.100 -0.096 0.000 1.066 143 T CB 0.559 69.383 68.868 -0.073 0.000 0.959 143 T HN 0.704 nan 8.240 nan 0.000 0.488 144 V N 3.733 123.546 119.914 -0.169 0.000 2.720 144 V HA 0.021 4.114 4.120 -0.045 0.000 0.307 144 V C 0.881 176.833 176.094 -0.238 0.000 1.071 144 V CA -0.534 61.624 62.300 -0.237 0.000 1.199 144 V CB -0.099 31.496 31.823 -0.380 0.000 0.900 144 V HN 0.561 nan 8.190 nan 0.000 0.494 145 N N 3.582 122.168 118.700 -0.190 0.000 2.452 145 N HA -0.014 4.699 4.740 -0.045 0.000 0.266 145 N C 0.502 175.898 175.510 -0.189 0.000 1.175 145 N CA -0.521 52.463 53.050 -0.109 0.000 0.945 145 N CB 0.939 39.466 38.487 0.066 0.000 1.063 145 N HN 0.637 nan 8.380 nan 0.000 0.472 146 D N 3.936 124.245 120.400 -0.151 0.000 2.097 146 D HA -0.144 4.469 4.640 -0.045 0.000 0.195 146 D C 1.539 177.766 176.300 -0.121 0.000 0.989 146 D CA 1.404 55.313 54.000 -0.152 0.000 0.827 146 D CB 0.143 40.876 40.800 -0.111 0.000 0.966 146 D HN 0.631 nan 8.370 nan 0.000 0.456 147 R N 0.122 120.564 120.500 -0.097 0.000 2.115 147 R HA -0.038 4.275 4.340 -0.045 0.000 0.230 147 R C 2.392 178.652 176.300 -0.066 0.000 1.111 147 R CA 0.391 56.439 56.100 -0.087 0.000 0.976 147 R CB -0.335 29.918 30.300 -0.079 0.000 0.870 147 R HN 0.172 nan 8.270 nan 0.000 0.445 148 L N 0.646 121.824 121.223 -0.074 0.000 2.044 148 L HA -0.077 4.236 4.340 -0.045 0.000 0.205 148 L C 2.249 179.067 176.870 -0.087 0.000 1.075 148 L CA 1.499 56.308 54.840 -0.052 0.000 0.747 148 L CB -0.130 41.928 42.059 -0.001 0.000 0.903 148 L HN 0.084 nan 8.230 nan 0.000 0.435 149 M N -1.194 118.237 119.600 -0.282 0.000 2.080 149 M HA -0.265 4.188 4.480 -0.045 0.000 0.260 149 M C 2.404 178.674 176.300 -0.051 0.000 1.068 149 M CA 1.977 57.055 55.300 -0.369 0.000 1.109 149 M CB -1.054 31.148 32.600 -0.664 0.000 1.342 149 M HN 0.430 nan 8.290 nan 0.000 0.405 150 H N 1.255 120.233 119.070 -0.153 0.000 2.352 150 H HA -0.141 4.388 4.556 -0.046 0.000 0.299 150 H C 1.707 176.912 175.328 -0.205 0.000 1.097 150 H CA 1.790 57.748 56.048 -0.149 0.000 1.311 150 H CB 0.025 29.679 29.762 -0.180 0.000 1.377 150 H HN 0.351 nan 8.280 nan 0.000 0.504 151 K N 0.106 120.412 120.400 -0.157 0.000 2.211 151 K HA -0.036 4.257 4.320 -0.045 0.000 0.203 151 K C 2.123 178.677 176.600 -0.077 0.000 1.050 151 K CA 0.742 56.875 56.287 -0.256 0.000 0.945 151 K CB 0.217 32.638 32.500 -0.132 0.000 0.732 151 K HN 0.303 nan 8.250 nan 0.000 0.451 152 L N 0.342 121.575 121.223 0.016 0.000 2.607 152 L HA 0.070 4.383 4.340 -0.045 0.000 0.228 152 L C 0.870 177.782 176.870 0.069 0.000 1.123 152 L CA -0.229 54.672 54.840 0.101 0.000 0.890 152 L CB 0.423 42.630 42.059 0.245 0.000 1.103 152 L HN -0.058 nan 8.230 nan 0.000 0.468 153 S N 1.468 117.155 115.700 -0.022 0.000 2.519 153 S HA 0.078 4.521 4.470 -0.045 0.000 0.320 153 S C 0.741 175.300 174.600 -0.068 0.000 1.179 153 S CA -0.666 57.499 58.200 -0.057 0.000 1.173 153 S CB 0.076 63.176 63.200 -0.167 0.000 1.224 153 S HN 0.183 nan 8.310 nan 0.000 0.542 154 V N 3.712 123.619 119.914 -0.011 0.000 1.935 154 V HA 0.271 4.364 4.120 -0.045 0.000 0.262 154 V C 0.470 176.560 176.094 -0.006 0.000 1.726 154 V CA -0.374 61.926 62.300 0.001 0.000 1.656 154 V CB -1.759 30.072 31.823 0.014 0.000 1.532 154 V HN 0.871 nan 8.190 nan 0.000 0.509 155 E N 2.077 122.263 120.200 -0.024 0.000 2.803 155 E HA 0.855 5.178 4.350 -0.045 0.000 0.250 155 E C 0.158 176.756 176.600 -0.003 0.000 1.102 155 E CA -0.786 55.605 56.400 -0.014 0.000 1.017 155 E CB 1.114 30.801 29.700 -0.023 0.000 1.346 155 E HN 0.456 nan 8.360 nan 0.000 0.532 156 A N 0.842 123.664 122.820 0.004 0.000 2.331 156 A HA 0.452 4.745 4.320 -0.045 0.000 0.283 156 A C -2.201 175.394 177.584 0.019 0.000 1.142 156 A CA -1.348 50.693 52.037 0.007 0.000 0.812 156 A CB -0.310 18.694 19.000 0.007 0.000 1.074 156 A HN 0.436 nan 8.150 nan 0.000 0.497 157 P HA 0.407 nan 4.420 nan 0.000 0.275 157 P C -2.518 174.794 177.300 0.020 0.000 1.227 157 P CA -1.015 62.093 63.100 0.014 0.000 0.781 157 P CB -0.143 31.519 31.700 -0.063 0.000 0.906 158 P HA 0.001 nan 4.420 nan 0.000 0.267 158 P C 1.085 178.403 177.300 0.029 0.000 1.200 158 P CA -0.211 62.915 63.100 0.044 0.000 0.772 158 P CB 0.648 32.386 31.700 0.064 0.000 0.855 159 K N 2.236 122.654 120.400 0.031 0.000 2.034 159 K HA -0.229 4.064 4.320 -0.045 0.000 0.214 159 K C 1.584 178.210 176.600 0.043 0.000 1.051 159 K CA 1.769 58.075 56.287 0.033 0.000 0.931 159 K CB -0.419 32.102 32.500 0.034 0.000 0.715 159 K HN 0.301 nan 8.250 nan 0.000 0.446 160 I N 1.381 121.979 120.570 0.047 0.000 2.439 160 I HA -0.186 3.957 4.170 -0.045 0.000 0.251 160 I C 2.089 178.242 176.117 0.060 0.000 1.139 160 I CA 0.591 61.923 61.300 0.053 0.000 1.438 160 I CB -0.205 37.824 38.000 0.048 0.000 1.085 160 I HN 0.296 nan 8.210 nan 0.000 0.427 161 L N -0.219 121.037 121.223 0.056 0.000 2.083 161 L HA -0.119 4.194 4.340 -0.045 0.000 0.209 161 L C 2.250 179.156 176.870 0.059 0.000 1.083 161 L CA 1.763 56.641 54.840 0.064 0.000 0.752 161 L CB -0.702 41.373 42.059 0.027 0.000 0.899 161 L HN 0.090 nan 8.230 nan 0.000 0.433 162 V N -0.186 119.739 119.914 0.017 0.000 3.078 162 V HA -0.128 3.965 4.120 -0.045 0.000 0.265 162 V C 2.345 178.499 176.094 0.099 0.000 1.122 162 V CA 1.356 63.669 62.300 0.021 0.000 1.141 162 V CB -0.675 31.151 31.823 0.005 0.000 0.735 162 V HN 0.488 nan 8.190 nan 0.000 0.498 163 E N -1.037 119.220 120.200 0.093 0.000 2.175 163 E HA 0.115 4.438 4.350 -0.045 0.000 0.195 163 E C 1.596 178.154 176.600 -0.070 0.000 0.934 163 E CA -0.007 56.444 56.400 0.085 0.000 0.870 163 E CB 0.104 29.875 29.700 0.117 0.000 0.838 163 E HN 0.392 nan 8.360 nan 0.000 0.474 164 R N -0.602 119.841 120.500 -0.094 0.000 3.862 164 R HA -0.337 3.976 4.340 -0.045 0.000 0.335 164 R C 1.963 178.275 176.300 0.019 0.000 0.387 164 R CA 2.404 58.498 56.100 -0.010 0.000 1.138 164 R CB -1.784 28.555 30.300 0.066 0.000 0.907 164 R HN 0.261 nan 8.270 nan 0.000 0.580 165 Y N 1.154 121.416 120.300 -0.063 0.000 2.165 165 Y HA -0.173 4.356 4.550 -0.035 0.000 0.286 165 Y C 2.644 178.516 175.900 -0.048 0.000 1.155 165 Y CA 2.014 60.084 58.100 -0.051 0.000 1.164 165 Y CB -0.155 38.278 38.460 -0.044 0.000 0.978 165 Y HN 0.241 nan 8.280 nan 0.000 0.513 166 L N -0.714 120.566 121.223 0.096 0.000 2.027 166 L HA -0.232 4.081 4.340 -0.045 0.000 0.206 166 L C 2.331 179.116 176.870 -0.143 0.000 1.074 166 L CA 1.231 56.102 54.840 0.052 0.000 0.745 166 L CB -0.464 41.713 42.059 0.196 0.000 0.898 166 L HN 0.268 nan 8.230 nan 0.000 0.433 167 I N -0.308 120.003 120.570 -0.432 0.000 2.493 167 I HA -0.250 3.893 4.170 -0.045 0.000 0.254 167 I C 2.275 178.255 176.117 -0.228 0.000 1.160 167 I CA 1.217 62.180 61.300 -0.563 0.000 1.445 167 I CB 0.136 37.727 38.000 -0.680 0.000 1.086 167 I HN 0.347 nan 8.210 nan 0.000 0.433 168 E N 0.613 120.715 120.200 -0.162 0.000 2.051 168 E HA -0.162 4.161 4.350 -0.045 0.000 0.189 168 E C 2.211 178.786 176.600 -0.041 0.000 0.979 168 E CA 1.210 57.540 56.400 -0.117 0.000 0.803 168 E CB 0.001 29.593 29.700 -0.179 0.000 0.761 168 E HN 0.474 nan 8.360 nan 0.000 0.451 169 I N 1.386 121.951 120.570 -0.008 0.000 2.208 169 I HA -0.300 3.843 4.170 -0.045 0.000 0.245 169 I C 2.544 178.756 176.117 0.157 0.000 1.097 169 I CA 1.028 62.393 61.300 0.109 0.000 1.363 169 I CB -0.313 37.722 38.000 0.057 0.000 1.051 169 I HN 0.093 nan 8.210 nan 0.000 0.413 170 A N 0.813 123.681 122.820 0.080 0.000 1.883 170 A HA -0.256 4.037 4.320 -0.045 0.000 0.217 170 A C 2.327 179.964 177.584 0.088 0.000 1.186 170 A CA 1.881 53.980 52.037 0.102 0.000 0.624 170 A CB -0.494 18.570 19.000 0.107 0.000 0.822 170 A HN 0.328 nan 8.150 nan 0.000 0.444 171 K N -0.427 119.993 120.400 0.033 0.000 2.057 171 K HA -0.120 4.173 4.320 -0.045 0.000 0.207 171 K C 1.857 178.465 176.600 0.014 0.000 1.049 171 K CA 1.412 57.707 56.287 0.013 0.000 0.931 171 K CB -0.211 32.274 32.500 -0.025 0.000 0.714 171 K HN 0.415 nan 8.250 nan 0.000 0.440 172 N N 0.180 118.895 118.700 0.024 0.000 2.084 172 N HA -0.146 4.567 4.740 -0.045 0.000 0.190 172 N C 1.266 176.700 175.510 -0.126 0.000 1.030 172 N CA 1.420 54.436 53.050 -0.056 0.000 0.849 172 N CB -0.230 38.226 38.487 -0.052 0.000 1.012 172 N HN 0.271 nan 8.380 nan 0.000 0.423 173 Y N 0.776 121.070 120.300 -0.011 0.000 2.468 173 Y HA 0.196 4.738 4.550 -0.013 0.000 0.268 173 Y C 0.158 176.060 175.900 0.004 0.000 1.177 173 Y CA -0.411 57.687 58.100 -0.003 0.000 1.265 173 Y CB -0.099 38.363 38.460 0.002 0.000 1.103 173 Y HN -0.032 nan 8.280 nan 0.000 0.522 174 N N 0.112 118.878 118.700 0.111 0.000 2.735 174 N HA -0.152 4.561 4.740 -0.045 0.000 0.248 174 N C -0.612 174.951 175.510 0.088 0.000 1.083 174 N CA 1.085 54.179 53.050 0.074 0.000 0.703 174 N CB -1.712 36.799 38.487 0.041 0.000 1.005 174 N HN 0.269 nan 8.380 nan 0.000 0.550 175 V N -2.957 117.024 119.914 0.111 0.000 2.713 175 V HA 0.778 4.871 4.120 -0.045 0.000 0.307 175 V C -2.004 174.152 176.094 0.103 0.000 1.052 175 V CA -1.957 60.401 62.300 0.096 0.000 0.967 175 V CB 1.513 33.392 31.823 0.093 0.000 1.019 175 V HN -0.174 nan 8.190 nan 0.000 0.459 176 P HA 0.260 nan 4.420 nan 0.000 0.271 176 P C -1.542 175.850 177.300 0.152 0.000 1.218 176 P CA 0.235 63.395 63.100 0.100 0.000 0.780 176 P CB 0.103 31.837 31.700 0.057 0.000 0.901 177 Y N 1.924 122.241 120.300 0.029 0.000 2.341 177 Y HA 0.299 4.824 4.550 -0.042 0.000 0.338 177 Y C -0.392 175.523 175.900 0.024 0.000 0.965 177 Y CA -0.746 57.372 58.100 0.029 0.000 1.108 177 Y CB 1.387 39.865 38.460 0.030 0.000 1.180 177 Y HN 0.280 nan 8.280 nan 0.000 0.458 178 E N 8.140 127.910 120.200 -0.717 0.000 2.109 178 E HA 0.302 4.625 4.350 -0.045 0.000 0.278 178 E C -2.523 173.503 176.600 -0.956 0.000 0.954 178 E CA -1.932 54.100 56.400 -0.613 0.000 0.779 178 E CB 1.105 30.634 29.700 -0.286 0.000 1.093 178 E HN 0.564 nan 8.360 nan 0.000 0.401 179 P HA -0.023 nan 4.420 nan 0.000 0.272 179 P C 0.053 177.249 177.300 -0.173 0.000 1.248 179 P CA -0.110 62.790 63.100 -0.332 0.000 0.799 179 P CB 0.726 32.369 31.700 -0.095 0.000 0.997 180 D N 0.000 120.373 120.400 -0.045 0.000 6.856 180 D HA 0.000 4.613 4.640 -0.045 0.000 0.175 180 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 180 D CB 0.000 40.811 40.800 0.019 0.000 0.688 180 D HN 0.000 nan 8.370 nan 0.000 0.683