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 3fjw_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATcDDGRTTA NAAccILFPI LDDIQENLFD GAQcGEEVHE SLRLTFHDAI DATA SEQUENCE GFSPTLGGGG ADGSIIAFDT IETNFPANAG IDEIVSAQKP FVAKHNISAG DATA SEQUENCE DFIQFAGAVG VSNcPGGVRI PFFLGRPDAV AASPDHLVPE PFDSVDSILA DATA SEQUENCE RMGDAGFSPV EVVWLLASHS IAAADKVDPS IPGTPFDSTP GVFDSQFFIE DATA SEQUENCE TQLKGRLFPG TADNKGEAQS PLQGEIRLQS DHLLARDPQT AcEWQSMVNN DATA SEQUENCE QPKIQNRFAA TMSKMALLGQ DKTKLIDcSD VIPTPPALVG AAHLPAGFSL DATA SEQUENCE SDVEQAcAAT PFPALTADPG PVTSVPPVPG S 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.617 177.584 0.056 0.000 1.274 1 A CA 0.000 52.065 52.037 0.047 0.000 0.836 1 A CB 0.000 19.029 19.000 0.049 0.000 0.831 2 T N 1.763 116.340 114.554 0.038 0.000 2.744 2 T HA 0.485 4.834 4.350 -0.002 0.000 0.291 2 T C 0.267 174.985 174.700 0.030 0.000 0.957 2 T CA -0.093 62.022 62.100 0.025 0.000 1.002 2 T CB -0.043 68.829 68.868 0.007 0.000 0.919 2 T HN 0.776 nan 8.240 nan 0.000 0.468 3 c N 2.487 121.105 118.600 0.031 0.000 2.480 3 c HA 0.163 4.732 4.570 -0.002 0.000 0.358 3 c C 1.904 175.998 174.090 0.006 0.000 1.309 3 c CA -0.600 55.758 56.329 0.048 0.000 2.465 3 c CB 0.069 42.647 42.510 0.113 0.000 2.379 3 c HN 0.828 nan 8.230 nan 0.000 0.642 4 D N 0.840 121.255 120.400 0.024 0.000 2.417 4 D HA -0.075 4.564 4.640 -0.002 0.000 0.225 4 D C 0.880 177.172 176.300 -0.013 0.000 0.983 4 D CA 1.219 55.226 54.000 0.011 0.000 0.949 4 D CB -0.259 40.556 40.800 0.026 0.000 0.879 4 D HN 0.742 nan 8.370 nan 0.000 0.520 5 D N -2.906 117.465 120.400 -0.047 0.000 2.582 5 D HA 0.225 4.864 4.640 -0.002 0.000 0.246 5 D C 1.442 177.677 176.300 -0.109 0.000 1.334 5 D CA 0.212 54.168 54.000 -0.074 0.000 0.805 5 D CB 0.023 40.773 40.800 -0.084 0.000 1.087 5 D HN 0.054 nan 8.370 nan 0.000 0.499 6 G N 0.707 109.448 108.800 -0.099 0.000 2.268 6 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.240 6 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.240 6 G C 0.411 175.229 174.900 -0.137 0.000 1.010 6 G CA -0.145 44.899 45.100 -0.093 0.000 0.618 6 G HN 0.434 nan 8.290 nan 0.000 0.516 7 R N 1.756 122.099 120.500 -0.261 0.000 2.590 7 R HA 0.475 4.814 4.340 -0.002 0.000 0.274 7 R C 0.897 177.072 176.300 -0.209 0.000 1.061 7 R CA 0.884 56.754 56.100 -0.384 0.000 1.081 7 R CB 0.478 30.196 30.300 -0.970 0.000 0.984 7 R HN 0.481 nan 8.270 nan 0.000 0.448 8 T N -1.636 112.888 114.554 -0.050 0.000 2.952 8 T HA 0.558 4.907 4.350 -0.002 0.000 0.286 8 T C -0.085 174.745 174.700 0.217 0.000 1.024 8 T CA -0.720 61.426 62.100 0.077 0.000 1.029 8 T CB 2.208 71.103 68.868 0.045 0.000 1.094 8 T HN 0.525 nan 8.240 nan 0.000 0.515 9 T N -1.005 113.652 114.554 0.173 0.000 3.087 9 T HA 0.541 4.890 4.350 -0.002 0.000 0.351 9 T C 1.103 175.854 174.700 0.085 0.000 1.520 9 T CA 0.070 62.262 62.100 0.154 0.000 1.111 9 T CB 0.834 69.814 68.868 0.186 0.000 1.353 9 T HN 1.052 nan 8.240 nan 0.000 0.481 10 A N 4.014 126.867 122.820 0.054 0.000 1.859 10 A HA 0.035 4.354 4.320 -0.002 0.000 0.217 10 A C 1.006 178.611 177.584 0.034 0.000 1.198 10 A CA 1.320 53.378 52.037 0.036 0.000 0.629 10 A CB -0.589 18.424 19.000 0.021 0.000 0.830 10 A HN 0.812 nan 8.150 nan 0.000 0.446 11 N N -1.399 117.318 118.700 0.028 0.000 2.456 11 N HA 0.483 5.222 4.740 -0.002 0.000 0.296 11 N C 0.634 176.165 175.510 0.035 0.000 1.102 11 N CA 0.462 53.528 53.050 0.027 0.000 0.924 11 N CB 1.711 40.208 38.487 0.018 0.000 1.186 11 N HN 0.240 nan 8.380 nan 0.000 0.492 12 A N 1.234 124.076 122.820 0.036 0.000 2.016 12 A HA 0.085 4.404 4.320 -0.002 0.000 0.217 12 A C 2.008 179.615 177.584 0.039 0.000 1.162 12 A CA 1.278 53.342 52.037 0.045 0.000 0.662 12 A CB -0.423 18.601 19.000 0.040 0.000 0.812 12 A HN 0.736 nan 8.150 nan 0.000 0.450 13 A N -0.488 122.346 122.820 0.024 0.000 1.940 13 A HA -0.231 4.088 4.320 -0.002 0.000 0.219 13 A C 2.169 179.751 177.584 -0.004 0.000 1.176 13 A CA 1.789 53.834 52.037 0.013 0.000 0.631 13 A CB -1.374 17.631 19.000 0.009 0.000 0.814 13 A HN 0.624 nan 8.150 nan 0.000 0.446 14 c N -1.362 117.228 118.600 -0.016 0.000 2.419 14 c HA -0.128 4.441 4.570 -0.002 0.000 0.283 14 c C 2.740 176.753 174.090 -0.128 0.000 1.373 14 c CA 0.281 56.563 56.329 -0.077 0.000 1.781 14 c CB -2.155 40.306 42.510 -0.082 0.000 1.886 14 c HN 0.746 nan 8.230 nan 0.000 0.520 15 c N 2.031 120.635 118.600 0.007 0.000 2.396 15 c HA -0.209 4.360 4.570 -0.002 0.000 0.277 15 c C 2.525 176.671 174.090 0.093 0.000 1.231 15 c CA 1.716 58.134 56.329 0.147 0.000 1.775 15 c CB -1.590 41.025 42.510 0.176 0.000 2.036 15 c HN 0.779 nan 8.230 nan 0.000 0.484 16 I N -0.949 119.630 120.570 0.016 0.000 2.657 16 I HA -0.155 4.014 4.170 -0.002 0.000 0.261 16 I C 1.871 177.950 176.117 -0.064 0.000 1.212 16 I CA 1.725 63.032 61.300 0.010 0.000 1.453 16 I CB -0.546 37.455 38.000 0.002 0.000 1.092 16 I HN 0.305 nan 8.210 nan 0.000 0.452 17 L N -0.586 120.509 121.223 -0.214 0.000 2.341 17 L HA 0.029 4.368 4.340 -0.002 0.000 0.214 17 L C 2.222 178.956 176.870 -0.227 0.000 1.115 17 L CA 0.570 55.164 54.840 -0.409 0.000 0.820 17 L CB -0.449 41.225 42.059 -0.641 0.000 0.944 17 L HN 0.136 nan 8.230 nan 0.000 0.452 18 F N 0.721 120.671 119.950 0.000 0.000 2.102 18 F HA -0.096 4.430 4.527 -0.002 0.000 0.298 18 F C -0.131 175.702 175.800 0.056 0.000 1.105 18 F CA 1.242 59.269 58.000 0.045 0.000 1.239 18 F CB -2.093 36.929 39.000 0.038 0.000 0.991 18 F HN 0.084 nan 8.300 nan 0.000 0.474 19 P HA -0.156 nan 4.420 nan 0.000 0.216 19 P C 1.817 179.206 177.300 0.148 0.000 1.150 19 P CA 1.646 64.869 63.100 0.205 0.000 0.837 19 P CB -0.108 31.728 31.700 0.226 0.000 0.786 20 I N -1.579 118.985 120.570 -0.010 0.000 2.252 20 I HA -0.198 3.971 4.170 -0.002 0.000 0.245 20 I C 2.282 178.442 176.117 0.071 0.000 1.102 20 I CA 0.765 61.937 61.300 -0.213 0.000 1.385 20 I CB -0.851 36.976 38.000 -0.290 0.000 1.064 20 I HN -0.090 nan 8.210 nan 0.000 0.414 21 L N 1.350 122.691 121.223 0.197 0.000 1.978 21 L HA -0.308 4.031 4.340 -0.002 0.000 0.218 21 L C 1.993 178.918 176.870 0.091 0.000 1.075 21 L CA 2.172 57.116 54.840 0.173 0.000 0.767 21 L CB -0.923 41.269 42.059 0.220 0.000 0.890 21 L HN 0.216 nan 8.230 nan 0.000 0.434 22 D N -0.599 119.879 120.400 0.130 0.000 2.123 22 D HA -0.204 4.435 4.640 -0.002 0.000 0.196 22 D C 1.954 178.318 176.300 0.108 0.000 0.992 22 D CA 1.454 55.520 54.000 0.111 0.000 0.833 22 D CB -0.437 40.438 40.800 0.124 0.000 0.954 22 D HN 0.481 nan 8.370 nan 0.000 0.455 23 D N 0.637 121.128 120.400 0.151 0.000 2.104 23 D HA -0.125 4.514 4.640 -0.002 0.000 0.194 23 D C 2.238 178.663 176.300 0.208 0.000 0.994 23 D CA 0.720 54.869 54.000 0.247 0.000 0.830 23 D CB -0.109 40.944 40.800 0.421 0.000 0.959 23 D HN 0.411 nan 8.370 nan 0.000 0.452 24 I N -1.701 118.869 120.570 -0.002 0.000 2.500 24 I HA -0.111 4.058 4.170 -0.002 0.000 0.252 24 I C 1.798 177.691 176.117 -0.374 0.000 1.142 24 I CA 0.555 61.626 61.300 -0.381 0.000 1.451 24 I CB -0.266 37.347 38.000 -0.644 0.000 1.093 24 I HN -0.123 nan 8.210 nan 0.000 0.430 25 Q N 1.795 121.527 119.800 -0.112 0.000 2.050 25 Q HA -0.198 4.141 4.340 -0.002 0.000 0.202 25 Q C 2.049 178.074 176.000 0.042 0.000 0.980 25 Q CA 2.002 57.823 55.803 0.030 0.000 0.840 25 Q CB -0.273 28.498 28.738 0.055 0.000 0.898 25 Q HN 0.697 nan 8.270 nan 0.000 0.424 26 E N 0.346 120.574 120.200 0.046 0.000 2.028 26 E HA -0.099 4.250 4.350 -0.002 0.000 0.191 26 E C 1.539 178.181 176.600 0.070 0.000 0.988 26 E CA 0.966 57.404 56.400 0.063 0.000 0.799 26 E CB 0.127 29.873 29.700 0.075 0.000 0.755 26 E HN 0.286 nan 8.360 nan 0.000 0.447 27 N N -0.525 118.235 118.700 0.100 0.000 2.250 27 N HA 0.024 4.763 4.740 -0.002 0.000 0.190 27 N C 1.172 176.790 175.510 0.179 0.000 1.116 27 N CA 0.218 53.375 53.050 0.177 0.000 0.881 27 N CB 0.801 39.458 38.487 0.283 0.000 1.006 27 N HN 0.063 nan 8.380 nan 0.000 0.491 28 L N -0.973 120.195 121.223 -0.091 0.000 2.467 28 L HA 0.345 4.684 4.340 -0.002 0.000 0.213 28 L C 0.155 176.906 176.870 -0.198 0.000 1.053 28 L CA 1.056 55.685 54.840 -0.352 0.000 0.847 28 L CB 0.094 41.509 42.059 -1.073 0.000 1.075 28 L HN -0.171 nan 8.230 nan 0.000 0.479 29 F N 0.188 120.103 119.950 -0.059 0.000 2.708 29 F HA 0.346 4.872 4.527 -0.001 0.000 0.300 29 F C 0.124 175.888 175.800 -0.060 0.000 1.118 29 F CA -1.380 56.569 58.000 -0.085 0.000 1.307 29 F CB -0.748 38.181 39.000 -0.119 0.000 0.986 29 F HN -0.053 nan 8.300 nan 0.000 0.522 30 D N 1.077 121.551 120.400 0.123 0.000 2.735 30 D HA -0.161 4.478 4.640 -0.002 0.000 0.235 30 D C 1.228 177.565 176.300 0.062 0.000 1.175 30 D CA 1.359 55.401 54.000 0.070 0.000 0.683 30 D CB -1.060 39.765 40.800 0.042 0.000 1.008 30 D HN 0.657 nan 8.370 nan 0.000 0.416 31 G N -0.237 108.606 108.800 0.071 0.000 2.359 31 G HA2 0.085 4.044 3.960 -0.002 0.000 0.298 31 G HA3 0.085 4.044 3.960 -0.002 0.000 0.298 31 G C 0.920 175.850 174.900 0.051 0.000 1.030 31 G CA 0.943 46.076 45.100 0.055 0.000 1.149 31 G HN 1.844 nan 8.290 nan 0.000 0.512 32 A N -1.623 121.248 122.820 0.084 0.000 2.945 32 A HA -0.157 4.162 4.320 -0.002 0.000 0.251 32 A C 0.938 178.508 177.584 -0.023 0.000 1.355 32 A CA 2.111 54.173 52.037 0.043 0.000 0.905 32 A CB -1.341 17.671 19.000 0.020 0.000 1.104 32 A HN 1.364 nan 8.150 nan 0.000 0.733 33 Q N -0.917 118.869 119.800 -0.024 0.000 2.260 33 Q HA 0.361 4.700 4.340 -0.002 0.000 0.242 33 Q C 0.478 176.378 176.000 -0.167 0.000 0.932 33 Q CA 0.116 55.876 55.803 -0.072 0.000 0.891 33 Q CB 1.422 30.131 28.738 -0.048 0.000 1.222 33 Q HN 0.904 nan 8.270 nan 0.000 0.453 34 c N 3.010 121.520 118.600 -0.150 0.000 2.700 34 c HA 0.594 5.164 4.570 -0.002 0.000 0.529 34 c C 0.701 174.640 174.090 -0.251 0.000 1.093 34 c CA -0.234 55.987 56.329 -0.181 0.000 1.320 34 c CB -1.764 40.712 42.510 -0.056 0.000 1.478 34 c HN 0.766 nan 8.230 nan 0.000 0.598 35 G N 1.789 110.328 108.800 -0.436 0.000 3.122 35 G HA2 0.327 4.286 3.960 -0.002 0.000 0.180 35 G HA3 0.327 4.286 3.960 -0.002 0.000 0.180 35 G C 0.511 174.875 174.900 -0.893 0.000 1.279 35 G CA 0.097 44.877 45.100 -0.534 0.000 0.987 35 G HN 0.409 nan 8.290 nan 0.000 0.589 36 E N -0.078 119.871 120.200 -0.418 0.000 2.058 36 E HA -0.145 4.204 4.350 -0.002 0.000 0.194 36 E C 2.153 178.661 176.600 -0.153 0.000 0.997 36 E CA 2.280 58.543 56.400 -0.228 0.000 0.801 36 E CB -0.134 29.526 29.700 -0.067 0.000 0.746 36 E HN 0.477 nan 8.360 nan 0.000 0.450 37 E N -0.288 119.867 120.200 -0.076 0.000 2.072 37 E HA -0.105 4.244 4.350 -0.002 0.000 0.191 37 E C 2.207 178.872 176.600 0.109 0.000 0.985 37 E CA 1.113 57.567 56.400 0.089 0.000 0.801 37 E CB -0.397 29.435 29.700 0.219 0.000 0.750 37 E HN 0.130 nan 8.360 nan 0.000 0.452 38 V N 1.097 120.888 119.914 -0.204 0.000 2.295 38 V HA -0.311 3.808 4.120 -0.002 0.000 0.246 38 V C 1.905 177.914 176.094 -0.142 0.000 1.049 38 V CA 2.255 64.251 62.300 -0.508 0.000 1.024 38 V CB -0.612 30.759 31.823 -0.753 0.000 0.648 38 V HN 0.412 nan 8.190 nan 0.000 0.447 39 H N -0.565 118.436 119.070 -0.115 0.000 2.290 39 H HA -0.162 4.393 4.556 -0.001 0.000 0.298 39 H C 2.450 177.773 175.328 -0.008 0.000 1.087 39 H CA 1.434 57.444 56.048 -0.064 0.000 1.291 39 H CB 0.044 29.761 29.762 -0.075 0.000 1.369 39 H HN 0.380 nan 8.280 nan 0.000 0.492 40 E N 0.670 120.947 120.200 0.128 0.000 2.110 40 E HA -0.118 4.231 4.350 -0.002 0.000 0.193 40 E C 2.459 179.126 176.600 0.110 0.000 0.988 40 E CA 0.867 57.326 56.400 0.099 0.000 0.804 40 E CB -0.117 29.628 29.700 0.074 0.000 0.745 40 E HN 0.348 nan 8.360 nan 0.000 0.458 41 S N 1.139 116.913 115.700 0.123 0.000 2.383 41 S HA -0.123 4.346 4.470 -0.002 0.000 0.227 41 S C 1.936 176.605 174.600 0.116 0.000 1.026 41 S CA 0.553 58.834 58.200 0.134 0.000 0.981 41 S CB -0.202 63.122 63.200 0.206 0.000 0.818 41 S HN 0.132 nan 8.310 nan 0.000 0.472 42 L N 2.466 123.749 121.223 0.099 0.000 2.012 42 L HA -0.048 4.292 4.340 -0.002 0.000 0.210 42 L C 2.304 179.292 176.870 0.197 0.000 1.073 42 L CA 1.832 56.747 54.840 0.125 0.000 0.748 42 L CB -0.612 41.517 42.059 0.116 0.000 0.891 42 L HN 0.170 nan 8.230 nan 0.000 0.431 43 R N -0.906 119.717 120.500 0.204 0.000 2.105 43 R HA -0.202 4.137 4.340 -0.002 0.000 0.239 43 R C 2.272 178.781 176.300 0.348 0.000 1.135 43 R CA 1.870 58.145 56.100 0.292 0.000 0.967 43 R CB -0.482 29.938 30.300 0.200 0.000 0.861 43 R HN 0.434 nan 8.270 nan 0.000 0.442 44 L N 1.141 122.494 121.223 0.215 0.000 2.131 44 L HA -0.131 4.208 4.340 -0.002 0.000 0.210 44 L C 2.346 179.361 176.870 0.242 0.000 1.092 44 L CA 2.354 57.312 54.840 0.198 0.000 0.759 44 L CB -0.612 41.533 42.059 0.144 0.000 0.903 44 L HN 0.452 nan 8.230 nan 0.000 0.435 45 T N -3.417 111.279 114.554 0.236 0.000 2.803 45 T HA -0.269 4.080 4.350 -0.002 0.000 0.269 45 T C 1.791 176.659 174.700 0.280 0.000 1.052 45 T CA 1.619 63.853 62.100 0.223 0.000 1.136 45 T CB -0.889 68.089 68.868 0.184 0.000 0.864 45 T HN 0.329 nan 8.240 nan 0.000 0.467 46 F N 1.800 121.855 119.950 0.174 0.000 2.179 46 F HA 0.141 4.667 4.527 -0.002 0.000 0.292 46 F C 2.509 178.389 175.800 0.134 0.000 1.089 46 F CA 0.842 58.922 58.000 0.134 0.000 1.295 46 F CB -0.581 38.498 39.000 0.130 0.000 1.041 46 F HN 0.215 nan 8.300 nan 0.000 0.487 47 H N -0.945 118.106 119.070 -0.032 0.000 2.456 47 H HA -0.131 4.424 4.556 -0.001 0.000 0.296 47 H C 1.445 176.742 175.328 -0.051 0.000 1.079 47 H CA 1.485 57.455 56.048 -0.129 0.000 1.322 47 H CB -0.075 29.705 29.762 0.030 0.000 1.388 47 H HN 0.352 nan 8.280 nan 0.000 0.538 48 D N 0.532 121.015 120.400 0.140 0.000 2.085 48 D HA -0.044 4.595 4.640 -0.002 0.000 0.199 48 D C 2.340 178.692 176.300 0.086 0.000 0.981 48 D CA 1.301 55.375 54.000 0.123 0.000 0.834 48 D CB -0.104 40.788 40.800 0.153 0.000 0.992 48 D HN 0.235 nan 8.370 nan 0.000 0.457 49 A N 0.043 122.914 122.820 0.086 0.000 1.968 49 A HA -0.043 4.276 4.320 -0.002 0.000 0.217 49 A C 2.108 179.742 177.584 0.083 0.000 1.169 49 A CA 0.642 52.737 52.037 0.096 0.000 0.638 49 A CB -0.597 18.485 19.000 0.137 0.000 0.812 49 A HN 0.337 nan 8.150 nan 0.000 0.446 50 I N 0.660 121.188 120.570 -0.069 0.000 2.916 50 I HA -0.051 4.119 4.170 -0.002 0.000 0.267 50 I C 1.776 177.889 176.117 -0.008 0.000 1.263 50 I CA 0.085 61.311 61.300 -0.124 0.000 1.471 50 I CB -0.865 36.702 38.000 -0.723 0.000 1.089 50 I HN 0.205 nan 8.210 nan 0.000 0.468 51 G N 0.416 109.232 108.800 0.026 0.000 3.180 51 G HA2 0.005 3.964 3.960 -0.002 0.000 0.246 51 G HA3 0.005 3.964 3.960 -0.002 0.000 0.246 51 G C -0.386 174.619 174.900 0.176 0.000 0.939 51 G CA -0.062 45.089 45.100 0.085 0.000 1.920 51 G HN 0.243 nan 8.290 nan 0.000 0.612 52 F N 1.123 121.075 119.950 0.004 0.000 2.745 52 F HA 0.587 5.113 4.527 -0.002 0.000 0.343 52 F C -0.665 175.140 175.800 0.008 0.000 1.196 52 F CA -1.060 56.946 58.000 0.011 0.000 1.021 52 F CB 1.900 40.915 39.000 0.025 0.000 1.297 52 F HN 0.031 nan 8.300 nan 0.000 0.486 53 S N 7.020 122.444 115.700 -0.461 0.000 2.614 53 S HA 0.485 4.954 4.470 -0.002 0.000 0.288 53 S C -2.277 172.031 174.600 -0.488 0.000 1.137 53 S CA -1.455 56.523 58.200 -0.371 0.000 0.992 53 S CB 1.843 64.948 63.200 -0.158 0.000 1.026 53 S HN 0.422 nan 8.310 nan 0.000 0.486 54 P HA -0.006 nan 4.420 nan 0.000 0.222 54 P C 1.017 178.208 177.300 -0.181 0.000 1.147 54 P CA 1.049 63.972 63.100 -0.294 0.000 0.790 54 P CB 0.142 31.737 31.700 -0.176 0.000 0.780 55 T N -1.283 113.180 114.554 -0.150 0.000 2.901 55 T HA 0.117 4.466 4.350 -0.002 0.000 0.252 55 T C 1.553 176.194 174.700 -0.099 0.000 1.035 55 T CA 0.844 62.883 62.100 -0.101 0.000 1.142 55 T CB -0.370 68.453 68.868 -0.076 0.000 0.869 55 T HN 0.058 nan 8.240 nan 0.000 0.442 56 L N -0.285 120.871 121.223 -0.112 0.000 2.575 56 L HA 0.413 4.752 4.340 -0.002 0.000 0.228 56 L C 1.428 178.237 176.870 -0.102 0.000 1.075 56 L CA 0.122 54.908 54.840 -0.091 0.000 0.867 56 L CB -0.049 41.967 42.059 -0.071 0.000 1.097 56 L HN 0.519 nan 8.230 nan 0.000 0.485 57 G N -0.317 108.391 108.800 -0.153 0.000 2.384 57 G HA2 0.269 4.228 3.960 -0.002 0.000 0.204 57 G HA3 0.269 4.228 3.960 -0.002 0.000 0.204 57 G C -0.099 174.715 174.900 -0.144 0.000 1.237 57 G CA -0.361 44.646 45.100 -0.154 0.000 1.060 57 G HN 0.690 nan 8.290 nan 0.000 0.514 58 G N -2.186 106.568 108.800 -0.077 0.000 2.712 58 G HA2 0.489 4.448 3.960 -0.002 0.000 0.686 58 G HA3 0.489 4.448 3.960 -0.002 0.000 0.686 58 G C 0.893 175.851 174.900 0.097 0.000 1.181 58 G CA 0.860 45.959 45.100 -0.002 0.000 0.762 58 G HN 2.394 nan 8.290 nan 0.000 0.641 59 G N 0.097 108.982 108.800 0.142 0.000 3.189 59 G HA2 0.621 4.580 3.960 -0.002 0.000 0.225 59 G HA3 0.621 4.580 3.960 -0.002 0.000 0.225 59 G C 1.661 176.712 174.900 0.250 0.000 1.159 59 G CA 1.595 46.819 45.100 0.207 0.000 0.763 59 G HN 2.608 nan 8.290 nan 0.000 0.549 60 G N 0.516 109.497 108.800 0.301 0.000 2.565 60 G HA2 0.031 3.990 3.960 -0.002 0.000 0.295 60 G HA3 0.031 3.990 3.960 -0.002 0.000 0.295 60 G C 0.916 175.882 174.900 0.111 0.000 1.165 60 G CA 0.363 45.582 45.100 0.199 0.000 0.977 60 G HN 1.408 nan 8.290 nan 0.000 0.546 61 A N 1.459 124.310 122.820 0.053 0.000 3.037 61 A HA 0.522 4.841 4.320 -0.002 0.000 0.272 61 A C 0.979 178.620 177.584 0.095 0.000 1.723 61 A CA 1.293 53.378 52.037 0.081 0.000 1.413 61 A CB -0.563 18.475 19.000 0.063 0.000 1.112 61 A HN 1.086 nan 8.150 nan 0.000 0.606 62 D N -0.622 119.850 120.400 0.120 0.000 2.500 62 D HA 0.213 4.852 4.640 -0.002 0.000 0.217 62 D C 1.018 177.410 176.300 0.154 0.000 1.159 62 D CA 0.574 54.651 54.000 0.128 0.000 0.828 62 D CB -0.424 40.453 40.800 0.130 0.000 1.039 62 D HN 0.863 nan 8.370 nan 0.000 0.512 63 G N 1.036 109.934 108.800 0.163 0.000 2.162 63 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.260 63 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.260 63 G C 1.271 176.286 174.900 0.191 0.000 0.976 63 G CA 1.160 46.364 45.100 0.173 0.000 0.655 63 G HN 0.751 nan 8.290 nan 0.000 0.533 64 S N -0.203 115.633 115.700 0.227 0.000 2.402 64 S HA -0.091 4.378 4.470 -0.002 0.000 0.233 64 S C 2.242 177.008 174.600 0.277 0.000 1.030 64 S CA 1.549 59.954 58.200 0.343 0.000 1.003 64 S CB -0.232 63.104 63.200 0.227 0.000 0.813 64 S HN 1.051 nan 8.310 nan 0.000 0.477 65 I N 0.401 121.075 120.570 0.173 0.000 2.567 65 I HA -0.058 4.111 4.170 -0.002 0.000 0.257 65 I C 1.862 178.035 176.117 0.093 0.000 1.184 65 I CA 1.188 62.556 61.300 0.114 0.000 1.451 65 I CB -0.034 38.030 38.000 0.107 0.000 1.089 65 I HN 0.376 nan 8.210 nan 0.000 0.441 66 I N -0.340 120.294 120.570 0.106 0.000 2.685 66 I HA -0.018 4.151 4.170 -0.002 0.000 0.251 66 I C 2.645 178.769 176.117 0.012 0.000 1.102 66 I CA 0.828 62.164 61.300 0.060 0.000 1.442 66 I CB -0.648 37.393 38.000 0.068 0.000 1.194 66 I HN 0.108 nan 8.210 nan 0.000 0.448 67 A N 1.278 124.103 122.820 0.008 0.000 1.903 67 A HA -0.197 4.122 4.320 -0.002 0.000 0.219 67 A C 1.388 178.743 177.584 -0.381 0.000 1.191 67 A CA 1.826 53.749 52.037 -0.189 0.000 0.638 67 A CB -0.904 17.986 19.000 -0.184 0.000 0.823 67 A HN 0.451 nan 8.150 nan 0.000 0.451 68 F N 0.409 120.359 119.950 0.000 0.000 2.963 68 F HA 0.160 4.686 4.527 -0.001 0.000 0.321 68 F C 1.139 176.905 175.800 -0.056 0.000 1.234 68 F CA -0.338 57.652 58.000 -0.017 0.000 1.296 68 F CB 0.453 39.450 39.000 -0.005 0.000 0.981 68 F HN 0.344 nan 8.300 nan 0.000 0.507 69 D N -1.538 118.887 120.400 0.042 0.000 2.218 69 D HA -0.153 4.486 4.640 -0.002 0.000 0.204 69 D C 1.686 177.966 176.300 -0.033 0.000 0.976 69 D CA 1.324 55.322 54.000 -0.003 0.000 0.853 69 D CB -0.763 40.032 40.800 -0.008 0.000 0.939 69 D HN 0.190 nan 8.370 nan 0.000 0.481 70 T N 1.051 115.598 114.554 -0.011 0.000 2.746 70 T HA -0.068 4.281 4.350 -0.002 0.000 0.267 70 T C 1.913 176.592 174.700 -0.034 0.000 1.039 70 T CA 0.995 63.087 62.100 -0.012 0.000 1.142 70 T CB 0.010 68.884 68.868 0.010 0.000 0.866 70 T HN 0.138 nan 8.240 nan 0.000 0.444 71 I N 1.624 122.178 120.570 -0.027 0.000 2.110 71 I HA -0.057 4.113 4.170 -0.002 0.000 0.236 71 I C 2.520 178.340 176.117 -0.495 0.000 1.068 71 I CA 1.443 62.684 61.300 -0.098 0.000 1.333 71 I CB -1.392 36.618 38.000 0.017 0.000 1.054 71 I HN 0.343 nan 8.210 nan 0.000 0.402 72 E N 0.896 120.743 120.200 -0.588 0.000 2.047 72 E HA -0.185 4.164 4.350 -0.002 0.000 0.191 72 E C 1.991 178.171 176.600 -0.700 0.000 0.987 72 E CA 1.991 57.745 56.400 -1.075 0.000 0.799 72 E CB -0.347 29.084 29.700 -0.447 0.000 0.752 72 E HN 0.595 nan 8.360 nan 0.000 0.449 73 T N -0.406 113.968 114.554 -0.300 0.000 3.077 73 T HA -0.065 4.284 4.350 -0.002 0.000 0.269 73 T C 1.351 175.993 174.700 -0.096 0.000 1.146 73 T CA 0.759 62.776 62.100 -0.138 0.000 1.091 73 T CB -0.082 68.747 68.868 -0.064 0.000 0.892 73 T HN -0.042 nan 8.240 nan 0.000 0.533 74 N N 0.107 118.714 118.700 -0.154 0.000 2.236 74 N HA 0.190 4.929 4.740 -0.002 0.000 0.196 74 N C -0.716 174.896 175.510 0.169 0.000 1.114 74 N CA -0.135 52.915 53.050 -0.000 0.000 0.859 74 N CB 0.084 38.581 38.487 0.018 0.000 0.982 74 N HN 0.324 nan 8.380 nan 0.000 0.493 75 F N 1.396 121.362 119.950 0.026 0.000 2.471 75 F HA 0.220 4.747 4.527 -0.001 0.000 0.353 75 F C -0.960 174.856 175.800 0.026 0.000 1.113 75 F CA -2.481 55.521 58.000 0.003 0.000 1.262 75 F CB -0.212 38.783 39.000 -0.008 0.000 1.146 75 F HN -0.084 nan 8.300 nan 0.000 0.578 76 P HA -0.193 nan 4.420 nan 0.000 0.214 76 P C 1.274 178.682 177.300 0.180 0.000 1.163 76 P CA 2.444 65.640 63.100 0.159 0.000 0.889 76 P CB 0.073 31.849 31.700 0.127 0.000 0.790 77 A N -1.093 121.831 122.820 0.173 0.000 2.216 77 A HA -0.120 4.199 4.320 -0.002 0.000 0.214 77 A C 1.723 179.472 177.584 0.275 0.000 1.160 77 A CA 1.249 53.395 52.037 0.181 0.000 0.725 77 A CB -1.079 17.983 19.000 0.103 0.000 0.784 77 A HN 0.134 nan 8.150 nan 0.000 0.472 78 N N 0.076 118.932 118.700 0.259 0.000 2.230 78 N HA 0.223 4.962 4.740 -0.002 0.000 0.202 78 N C 0.346 175.916 175.510 0.101 0.000 1.119 78 N CA 0.591 53.764 53.050 0.204 0.000 0.851 78 N CB 0.112 38.699 38.487 0.167 0.000 0.990 78 N HN 0.396 nan 8.380 nan 0.000 0.497 79 A N 0.090 122.984 122.820 0.123 0.000 2.573 79 A HA 0.371 4.691 4.320 -0.002 0.000 0.250 79 A C 1.509 179.128 177.584 0.059 0.000 1.049 79 A CA 1.045 53.136 52.037 0.091 0.000 0.767 79 A CB -0.489 18.578 19.000 0.110 0.000 0.965 79 A HN 0.480 nan 8.150 nan 0.000 0.514 80 G N 1.877 110.699 108.800 0.037 0.000 2.258 80 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.233 80 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.233 80 G C 0.894 175.793 174.900 -0.001 0.000 1.006 80 G CA 0.590 45.703 45.100 0.022 0.000 0.620 80 G HN 1.092 nan 8.290 nan 0.000 0.511 81 I N 2.878 123.430 120.570 -0.030 0.000 2.700 81 I HA 0.010 4.179 4.170 -0.002 0.000 0.261 81 I C 2.401 178.508 176.117 -0.016 0.000 1.219 81 I CA 2.064 63.327 61.300 -0.060 0.000 1.463 81 I CB -0.158 37.759 38.000 -0.138 0.000 1.092 81 I HN 0.462 nan 8.210 nan 0.000 0.452 82 D N -0.017 120.380 120.400 -0.004 0.000 2.149 82 D HA -0.299 4.340 4.640 -0.002 0.000 0.198 82 D C 1.845 178.155 176.300 0.017 0.000 0.990 82 D CA 1.401 55.404 54.000 0.004 0.000 0.839 82 D CB -0.642 40.160 40.800 0.005 0.000 0.948 82 D HN 0.543 nan 8.370 nan 0.000 0.460 83 E N -0.257 119.954 120.200 0.019 0.000 2.023 83 E HA -0.178 4.171 4.350 -0.002 0.000 0.196 83 E C 2.000 178.626 176.600 0.043 0.000 1.003 83 E CA 0.804 57.221 56.400 0.029 0.000 0.809 83 E CB -0.169 29.547 29.700 0.027 0.000 0.755 83 E HN 0.240 nan 8.360 nan 0.000 0.449 84 I N 0.116 120.714 120.570 0.046 0.000 2.676 84 I HA -0.140 4.029 4.170 -0.002 0.000 0.259 84 I C 1.782 177.949 176.117 0.083 0.000 1.194 84 I CA 0.685 62.026 61.300 0.068 0.000 1.473 84 I CB 0.173 38.216 38.000 0.071 0.000 1.096 84 I HN 0.010 nan 8.210 nan 0.000 0.443 85 V N 0.172 120.124 119.914 0.063 0.000 2.379 85 V HA -0.182 3.937 4.120 -0.002 0.000 0.245 85 V C 2.597 178.729 176.094 0.062 0.000 1.044 85 V CA 1.810 64.150 62.300 0.067 0.000 1.036 85 V CB -0.824 31.024 31.823 0.043 0.000 0.664 85 V HN 0.670 nan 8.190 nan 0.000 0.453 86 S N 0.590 116.319 115.700 0.048 0.000 2.489 86 S HA 0.045 4.515 4.470 -0.002 0.000 0.228 86 S C 1.892 176.530 174.600 0.064 0.000 0.995 86 S CA 1.011 59.235 58.200 0.040 0.000 0.934 86 S CB -0.071 63.144 63.200 0.025 0.000 0.771 86 S HN 0.504 nan 8.310 nan 0.000 0.522 87 A N 0.772 123.648 122.820 0.093 0.000 2.067 87 A HA 0.165 4.484 4.320 -0.002 0.000 0.217 87 A C 2.217 179.956 177.584 0.257 0.000 1.156 87 A CA 0.794 52.919 52.037 0.148 0.000 0.683 87 A CB -0.347 18.730 19.000 0.130 0.000 0.808 87 A HN 0.641 nan 8.150 nan 0.000 0.455 88 Q N -1.029 118.894 119.800 0.204 0.000 2.373 88 Q HA 0.050 4.389 4.340 -0.002 0.000 0.210 88 Q C 1.846 177.909 176.000 0.105 0.000 0.913 88 Q CA 0.407 56.357 55.803 0.244 0.000 0.911 88 Q CB 0.070 28.970 28.738 0.270 0.000 1.040 88 Q HN 0.607 nan 8.270 nan 0.000 0.521 89 K N 0.775 121.209 120.400 0.056 0.000 2.059 89 K HA -0.191 4.128 4.320 -0.002 0.000 0.212 89 K C -0.956 175.608 176.600 -0.060 0.000 1.050 89 K CA 1.747 58.022 56.287 -0.020 0.000 0.927 89 K CB -0.578 31.915 32.500 -0.012 0.000 0.714 89 K HN 0.096 nan 8.250 nan 0.000 0.447 90 P HA -0.141 nan 4.420 nan 0.000 0.216 90 P C 0.856 178.025 177.300 -0.219 0.000 1.150 90 P CA 1.292 64.299 63.100 -0.155 0.000 0.837 90 P CB -0.031 31.539 31.700 -0.217 0.000 0.786 91 F N -0.962 118.882 119.950 -0.178 0.000 2.171 91 F HA -0.147 4.380 4.527 -0.001 0.000 0.300 91 F C 2.303 177.925 175.800 -0.297 0.000 1.090 91 F CA 1.058 58.946 58.000 -0.186 0.000 1.293 91 F CB -1.325 37.494 39.000 -0.303 0.000 1.013 91 F HN -0.263 nan 8.300 nan 0.000 0.486 92 V N -0.237 119.501 119.914 -0.294 0.000 2.379 92 V HA -0.251 3.868 4.120 -0.002 0.000 0.245 92 V C 2.566 178.596 176.094 -0.108 0.000 1.044 92 V CA 1.496 63.639 62.300 -0.262 0.000 1.036 92 V CB -1.350 30.326 31.823 -0.246 0.000 0.664 92 V HN 0.341 nan 8.190 nan 0.000 0.453 93 A N 0.117 122.872 122.820 -0.109 0.000 1.859 93 A HA -0.342 3.977 4.320 -0.002 0.000 0.217 93 A C 2.337 179.858 177.584 -0.105 0.000 1.198 93 A CA 2.626 54.605 52.037 -0.096 0.000 0.629 93 A CB -0.639 18.297 19.000 -0.106 0.000 0.830 93 A HN 0.501 nan 8.150 nan 0.000 0.446 94 K N -1.259 119.054 120.400 -0.145 0.000 2.009 94 K HA -0.154 4.165 4.320 -0.002 0.000 0.210 94 K C 0.582 177.018 176.600 -0.274 0.000 1.049 94 K CA 1.373 57.513 56.287 -0.245 0.000 0.929 94 K CB -0.231 32.060 32.500 -0.348 0.000 0.714 94 K HN 0.704 nan 8.250 nan 0.000 0.440 95 H N -0.887 118.163 119.070 -0.033 0.000 2.499 95 H HA 0.073 4.628 4.556 -0.001 0.000 0.352 95 H C -0.306 175.022 175.328 -0.001 0.000 1.237 95 H CA -0.344 55.709 56.048 0.007 0.000 1.343 95 H CB 1.089 30.891 29.762 0.066 0.000 1.578 95 H HN 0.039 nan 8.280 nan 0.000 0.577 96 N N 1.221 120.010 118.700 0.147 0.000 3.025 96 N HA 0.189 4.928 4.740 -0.002 0.000 0.315 96 N C -0.876 174.679 175.510 0.074 0.000 1.511 96 N CA -0.189 52.906 53.050 0.075 0.000 1.097 96 N CB -0.526 37.991 38.487 0.050 0.000 1.395 96 N HN 0.442 nan 8.380 nan 0.000 0.511 97 I N -2.620 118.005 120.570 0.091 0.000 2.994 97 I HA 0.634 4.803 4.170 -0.002 0.000 0.306 97 I C -0.047 176.131 176.117 0.101 0.000 1.195 97 I CA -1.102 60.252 61.300 0.089 0.000 1.001 97 I CB 1.839 39.896 38.000 0.094 0.000 1.244 97 I HN 0.011 nan 8.210 nan 0.000 0.437 98 S N 3.040 118.803 115.700 0.104 0.000 2.584 98 S HA 0.414 4.884 4.470 -0.002 0.000 0.270 98 S C 1.229 175.920 174.600 0.151 0.000 1.346 98 S CA -0.034 58.228 58.200 0.103 0.000 1.018 98 S CB 1.466 64.722 63.200 0.094 0.000 0.899 98 S HN 1.077 nan 8.310 nan 0.000 0.542 99 A N 2.626 125.520 122.820 0.124 0.000 1.940 99 A HA 0.103 4.422 4.320 -0.002 0.000 0.219 99 A C 2.202 179.923 177.584 0.228 0.000 1.176 99 A CA 1.697 53.830 52.037 0.160 0.000 0.631 99 A CB -1.771 17.290 19.000 0.103 0.000 0.814 99 A HN 1.141 nan 8.150 nan 0.000 0.446 100 G N -0.198 108.715 108.800 0.188 0.000 2.421 100 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.216 100 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.216 100 G C 1.165 176.205 174.900 0.234 0.000 1.171 100 G CA 1.239 46.453 45.100 0.190 0.000 0.775 100 G HN 0.450 nan 8.290 nan 0.000 0.543 101 D N -0.208 120.340 120.400 0.246 0.000 2.117 101 D HA -0.099 4.540 4.640 -0.002 0.000 0.197 101 D C 1.947 178.506 176.300 0.432 0.000 0.987 101 D CA 0.516 54.719 54.000 0.339 0.000 0.829 101 D CB -0.362 40.605 40.800 0.279 0.000 0.961 101 D HN 0.299 nan 8.370 nan 0.000 0.460 102 F N 1.049 121.124 119.950 0.209 0.000 2.113 102 F HA -0.099 4.427 4.527 -0.001 0.000 0.297 102 F C 2.136 178.045 175.800 0.181 0.000 1.103 102 F CA 1.046 59.155 58.000 0.181 0.000 1.248 102 F CB -0.214 38.859 39.000 0.122 0.000 0.999 102 F HN -0.129 nan 8.300 nan 0.000 0.475 103 I N 0.176 120.926 120.570 0.299 0.000 2.118 103 I HA -0.354 3.815 4.170 -0.002 0.000 0.241 103 I C 2.440 178.609 176.117 0.087 0.000 1.070 103 I CA 1.229 62.634 61.300 0.175 0.000 1.327 103 I CB -0.636 37.499 38.000 0.225 0.000 1.034 103 I HN 0.207 nan 8.210 nan 0.000 0.405 104 Q N -0.061 119.855 119.800 0.193 0.000 2.084 104 Q HA -0.211 4.129 4.340 -0.002 0.000 0.202 104 Q C 2.139 178.221 176.000 0.136 0.000 0.978 104 Q CA 1.714 57.655 55.803 0.230 0.000 0.844 104 Q CB -0.706 28.255 28.738 0.371 0.000 0.898 104 Q HN 0.464 nan 8.270 nan 0.000 0.426 105 F N 1.250 121.103 119.950 -0.161 0.000 2.075 105 F HA -0.179 4.347 4.527 -0.002 0.000 0.297 105 F C 2.194 177.677 175.800 -0.527 0.000 1.113 105 F CA 1.463 59.029 58.000 -0.724 0.000 1.218 105 F CB -0.607 37.858 39.000 -0.891 0.000 0.984 105 F HN 0.056 nan 8.300 nan 0.000 0.472 106 A N 0.306 122.757 122.820 -0.614 0.000 1.883 106 A HA -0.116 4.203 4.320 -0.002 0.000 0.217 106 A C 2.516 179.965 177.584 -0.226 0.000 1.186 106 A CA 1.906 53.606 52.037 -0.562 0.000 0.624 106 A CB -1.861 16.734 19.000 -0.675 0.000 0.822 106 A HN 0.535 nan 8.150 nan 0.000 0.444 107 G N -0.779 107.928 108.800 -0.154 0.000 2.442 107 G HA2 0.003 3.962 3.960 -0.002 0.000 0.219 107 G HA3 0.003 3.962 3.960 -0.002 0.000 0.219 107 G C 1.694 176.507 174.900 -0.146 0.000 1.141 107 G CA 1.505 46.558 45.100 -0.078 0.000 0.763 107 G HN 0.822 nan 8.290 nan 0.000 0.554 108 A N 0.093 122.784 122.820 -0.216 0.000 1.872 108 A HA 0.142 4.461 4.320 -0.002 0.000 0.214 108 A C 2.596 179.987 177.584 -0.321 0.000 1.187 108 A CA 1.629 53.524 52.037 -0.235 0.000 0.614 108 A CB -0.646 18.220 19.000 -0.223 0.000 0.826 108 A HN 0.226 nan 8.150 nan 0.000 0.442 109 V N 0.143 119.769 119.914 -0.481 0.000 2.287 109 V HA -0.230 3.890 4.120 -0.002 0.000 0.248 109 V C 2.824 178.744 176.094 -0.290 0.000 1.053 109 V CA 2.093 64.154 62.300 -0.399 0.000 1.027 109 V CB -1.478 30.061 31.823 -0.472 0.000 0.646 109 V HN 0.621 nan 8.190 nan 0.000 0.447 110 G N -0.338 108.256 108.800 -0.343 0.000 2.459 110 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.217 110 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.217 110 G C 1.689 176.336 174.900 -0.422 0.000 1.183 110 G CA 1.274 45.970 45.100 -0.673 0.000 0.776 110 G HN 0.380 nan 8.290 nan 0.000 0.552 111 V N 1.944 121.689 119.914 -0.281 0.000 2.392 111 V HA -0.207 3.912 4.120 -0.002 0.000 0.249 111 V C 3.201 179.145 176.094 -0.250 0.000 1.059 111 V CA 2.340 64.493 62.300 -0.245 0.000 1.051 111 V CB -0.548 31.160 31.823 -0.191 0.000 0.658 111 V HN 0.631 nan 8.190 nan 0.000 0.455 112 S N -0.095 115.470 115.700 -0.225 0.000 2.507 112 S HA -0.153 4.316 4.470 -0.002 0.000 0.235 112 S C 1.387 175.894 174.600 -0.155 0.000 0.988 112 S CA 1.569 59.662 58.200 -0.178 0.000 0.944 112 S CB -0.905 62.200 63.200 -0.160 0.000 0.762 112 S HN 0.773 nan 8.310 nan 0.000 0.526 113 N N -0.085 118.502 118.700 -0.188 0.000 2.398 113 N HA 0.164 4.903 4.740 -0.002 0.000 0.188 113 N C -0.642 174.795 175.510 -0.121 0.000 1.122 113 N CA -0.028 52.929 53.050 -0.155 0.000 0.866 113 N CB 0.124 38.486 38.487 -0.208 0.000 0.970 113 N HN 0.354 nan 8.380 nan 0.000 0.462 114 c N 2.163 120.690 118.600 -0.122 0.000 2.295 114 c HA 0.344 4.913 4.570 -0.002 0.000 0.331 114 c C -2.204 171.869 174.090 -0.029 0.000 1.280 114 c CA -1.887 54.404 56.329 -0.063 0.000 1.746 114 c CB 0.852 43.333 42.510 -0.048 0.000 2.328 114 c HN 0.159 nan 8.230 nan 0.000 0.521 115 P HA 0.179 nan 4.420 nan 0.000 0.260 115 P C 0.939 178.273 177.300 0.057 0.000 1.185 115 P CA 1.863 64.973 63.100 0.016 0.000 0.763 115 P CB 0.137 31.847 31.700 0.017 0.000 0.776 116 G N 2.199 111.032 108.800 0.055 0.000 2.175 116 G HA2 -0.172 3.788 3.960 -0.002 0.000 0.244 116 G HA3 -0.172 3.788 3.960 -0.002 0.000 0.244 116 G C 0.675 175.677 174.900 0.169 0.000 0.982 116 G CA -0.156 45.010 45.100 0.110 0.000 0.641 116 G HN 0.847 nan 8.290 nan 0.000 0.527 117 G N -0.997 107.812 108.800 0.016 0.000 2.525 117 G HA2 0.743 4.702 3.960 -0.002 0.000 0.276 117 G HA3 0.743 4.702 3.960 -0.002 0.000 0.276 117 G C 0.261 175.051 174.900 -0.183 0.000 1.388 117 G CA 1.064 46.007 45.100 -0.261 0.000 1.050 117 G HN 1.772 nan 8.290 nan 0.000 0.520 118 V N -4.057 115.711 119.914 -0.245 0.000 3.178 118 V HA 0.657 4.776 4.120 -0.002 0.000 0.302 118 V C -0.596 175.435 176.094 -0.106 0.000 1.262 118 V CA -1.494 60.737 62.300 -0.116 0.000 1.030 118 V CB 2.017 33.811 31.823 -0.048 0.000 1.074 118 V HN 0.667 nan 8.190 nan 0.000 0.438 119 R N 2.377 122.835 120.500 -0.069 0.000 2.308 119 R HA 0.503 4.843 4.340 -0.002 0.000 0.325 119 R C -0.390 175.879 176.300 -0.051 0.000 1.161 119 R CA -0.313 55.746 56.100 -0.068 0.000 1.022 119 R CB 0.396 30.664 30.300 -0.052 0.000 1.091 119 R HN 0.702 nan 8.270 nan 0.000 0.497 120 I N 5.513 126.048 120.570 -0.058 0.000 2.662 120 I HA 0.013 4.182 4.170 -0.002 0.000 0.285 120 I C -1.749 174.366 176.117 -0.003 0.000 1.161 120 I CA -1.670 59.605 61.300 -0.042 0.000 1.415 120 I CB 0.271 38.235 38.000 -0.059 0.000 1.385 120 I HN 0.161 nan 8.210 nan 0.000 0.552 121 P HA -0.023 nan 4.420 nan 0.000 0.262 121 P C -0.881 176.420 177.300 0.001 0.000 1.182 121 P CA 0.273 63.351 63.100 -0.037 0.000 0.761 121 P CB 0.211 31.914 31.700 0.005 0.000 0.795 122 F N 4.738 124.515 119.950 -0.289 0.000 2.518 122 F HA 0.596 5.122 4.527 -0.002 0.000 0.323 122 F C -1.432 174.125 175.800 -0.404 0.000 1.129 122 F CA -0.978 56.912 58.000 -0.184 0.000 0.920 122 F CB 0.836 39.820 39.000 -0.027 0.000 1.160 122 F HN 0.109 nan 8.300 nan 0.000 0.440 123 F N 5.767 125.155 119.950 -0.937 0.000 2.507 123 F HA 0.677 5.203 4.527 -0.002 0.000 0.327 123 F C -0.954 174.204 175.800 -1.070 0.000 1.068 123 F CA -1.074 56.477 58.000 -0.749 0.000 0.965 123 F CB 1.852 40.634 39.000 -0.363 0.000 1.192 123 F HN 0.396 nan 8.300 nan 0.000 0.476 124 L N 1.353 122.366 121.223 -0.350 0.000 2.362 124 L HA 0.810 5.149 4.340 -0.002 0.000 0.275 124 L C 0.062 176.892 176.870 -0.067 0.000 0.998 124 L CA -0.049 54.662 54.840 -0.215 0.000 0.820 124 L CB 1.750 43.767 42.059 -0.071 0.000 1.270 124 L HN 0.751 nan 8.230 nan 0.000 0.415 125 G N 2.958 111.741 108.800 -0.029 0.000 2.157 125 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.114 125 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.114 125 G C 0.050 174.953 174.900 0.004 0.000 1.041 125 G CA -0.540 44.559 45.100 -0.002 0.000 0.714 125 G HN 0.592 nan 8.290 nan 0.000 0.492 126 R N 1.550 122.059 120.500 0.015 0.000 2.484 126 R HA 0.336 4.675 4.340 -0.002 0.000 0.293 126 R C -1.711 174.615 176.300 0.044 0.000 1.023 126 R CA -0.883 55.235 56.100 0.029 0.000 1.037 126 R CB 0.483 30.815 30.300 0.053 0.000 0.951 126 R HN 0.210 nan 8.270 nan 0.000 0.418 127 P HA -0.071 nan 4.420 nan 0.000 0.271 127 P C -0.627 176.712 177.300 0.065 0.000 1.238 127 P CA -0.097 63.031 63.100 0.046 0.000 0.794 127 P CB 0.504 32.228 31.700 0.041 0.000 0.959 128 D N -0.627 119.812 120.400 0.065 0.000 2.423 128 D HA 0.171 4.810 4.640 -0.002 0.000 0.238 128 D C 0.476 176.845 176.300 0.115 0.000 1.142 128 D CA 0.384 54.433 54.000 0.081 0.000 0.884 128 D CB 0.259 41.095 40.800 0.060 0.000 1.199 128 D HN 0.367 nan 8.370 nan 0.000 0.438 129 A N 1.292 124.208 122.820 0.160 0.000 2.565 129 A HA 0.163 4.482 4.320 -0.002 0.000 0.237 129 A C 1.170 178.932 177.584 0.297 0.000 1.053 129 A CA -0.112 52.072 52.037 0.245 0.000 0.755 129 A CB 0.157 19.379 19.000 0.370 0.000 0.980 129 A HN 0.487 nan 8.150 nan 0.000 0.506 130 V N -0.942 119.109 119.914 0.229 0.000 3.477 130 V HA 0.657 4.776 4.120 -0.002 0.000 0.297 130 V C 0.454 176.631 176.094 0.138 0.000 1.433 130 V CA 0.567 62.988 62.300 0.202 0.000 1.052 130 V CB -1.158 30.732 31.823 0.111 0.000 0.895 130 V HN 1.884 nan 8.190 nan 0.000 0.438 131 A N 0.019 122.814 122.820 -0.042 0.000 2.594 131 A HA 0.885 5.204 4.320 -0.002 0.000 0.296 131 A C -0.258 176.775 177.584 -0.918 0.000 1.056 131 A CA -0.120 51.645 52.037 -0.453 0.000 0.693 131 A CB 0.885 19.766 19.000 -0.199 0.000 1.278 131 A HN 1.346 nan 8.150 nan 0.000 0.408 132 A N 0.687 122.723 122.820 -1.307 0.000 2.346 132 A HA 0.650 4.969 4.320 -0.002 0.000 0.252 132 A C 0.899 178.331 177.584 -0.253 0.000 1.089 132 A CA 0.633 52.190 52.037 -0.801 0.000 0.797 132 A CB 0.079 18.770 19.000 -0.516 0.000 1.047 132 A HN 2.068 nan 8.150 nan 0.000 0.494 133 S N 0.744 116.422 115.700 -0.036 0.000 2.576 133 S HA 0.443 4.912 4.470 -0.002 0.000 0.276 133 S C -2.324 172.359 174.600 0.139 0.000 1.339 133 S CA -1.154 57.094 58.200 0.081 0.000 1.039 133 S CB -0.066 63.239 63.200 0.173 0.000 0.902 133 S HN 0.489 nan 8.310 nan 0.000 0.516 134 P HA 0.192 nan 4.420 nan 0.000 0.270 134 P C -0.499 176.703 177.300 -0.164 0.000 1.223 134 P CA -0.359 62.726 63.100 -0.025 0.000 0.785 134 P CB 0.369 32.041 31.700 -0.047 0.000 0.923 135 D N 0.203 120.311 120.400 -0.487 0.000 2.377 135 D HA 0.028 4.667 4.640 -0.002 0.000 0.245 135 D C 0.570 176.654 176.300 -0.360 0.000 1.196 135 D CA 0.296 53.723 54.000 -0.954 0.000 0.962 135 D CB 0.086 40.157 40.800 -1.214 0.000 1.127 135 D HN 0.478 nan 8.370 nan 0.000 0.471 136 H N -0.058 118.821 119.070 -0.319 0.000 2.992 136 H HA -0.155 4.400 4.556 -0.001 0.000 0.266 136 H C 0.827 176.092 175.328 -0.105 0.000 1.200 136 H CA 0.490 56.446 56.048 -0.153 0.000 1.135 136 H CB -1.395 28.294 29.762 -0.122 0.000 1.282 136 H HN 0.363 nan 8.280 nan 0.000 0.351 137 L N -0.369 120.833 121.223 -0.034 0.000 2.609 137 L HA 0.150 4.489 4.340 -0.002 0.000 0.230 137 L C 0.795 177.630 176.870 -0.058 0.000 1.087 137 L CA 0.278 55.105 54.840 -0.021 0.000 0.874 137 L CB 0.760 42.810 42.059 -0.015 0.000 1.114 137 L HN -0.099 nan 8.230 nan 0.000 0.488 138 V N 1.905 121.770 119.914 -0.080 0.000 2.385 138 V HA 0.220 4.339 4.120 -0.002 0.000 0.269 138 V C -2.039 174.011 176.094 -0.073 0.000 1.043 138 V CA -1.532 60.672 62.300 -0.161 0.000 0.906 138 V CB 0.545 32.268 31.823 -0.166 0.000 0.995 138 V HN 0.006 nan 8.190 nan 0.000 0.467 139 P HA 0.140 nan 4.420 nan 0.000 0.262 139 P C -0.282 176.992 177.300 -0.042 0.000 1.182 139 P CA 0.215 63.322 63.100 0.011 0.000 0.761 139 P CB 0.612 32.380 31.700 0.114 0.000 0.795 140 E N 4.343 124.428 120.200 -0.191 0.000 2.222 140 E HA 0.207 4.556 4.350 -0.002 0.000 0.272 140 E C -1.383 174.950 176.600 -0.444 0.000 0.982 140 E CA -1.945 54.200 56.400 -0.425 0.000 0.842 140 E CB 0.912 30.049 29.700 -0.939 0.000 1.144 140 E HN 0.335 nan 8.360 nan 0.000 0.397 141 P HA -0.110 nan 4.420 nan 0.000 0.228 141 P C 0.271 177.554 177.300 -0.028 0.000 1.151 141 P CA 0.978 64.027 63.100 -0.084 0.000 0.770 141 P CB -0.031 31.705 31.700 0.059 0.000 0.786 142 F N -2.354 117.640 119.950 0.073 0.000 2.639 142 F HA 0.466 4.993 4.527 -0.002 0.000 0.302 142 F C 0.014 175.843 175.800 0.049 0.000 1.097 142 F CA -1.585 56.447 58.000 0.054 0.000 1.294 142 F CB -0.751 38.278 39.000 0.049 0.000 1.027 142 F HN -0.326 nan 8.300 nan 0.000 0.550 143 D N 1.564 121.946 120.400 -0.029 0.000 2.313 143 D HA 0.145 4.785 4.640 -0.002 0.000 0.247 143 D C 0.320 176.653 176.300 0.055 0.000 1.094 143 D CA 0.135 54.158 54.000 0.038 0.000 0.925 143 D CB 1.758 42.531 40.800 -0.044 0.000 1.188 143 D HN 0.262 nan 8.370 nan 0.000 0.430 144 S N -0.061 115.676 115.700 0.062 0.000 2.585 144 S HA 0.097 4.566 4.470 -0.002 0.000 0.273 144 S C 1.486 176.103 174.600 0.028 0.000 1.339 144 S CA -0.838 57.390 58.200 0.046 0.000 1.028 144 S CB 1.111 64.337 63.200 0.043 0.000 0.906 144 S HN 0.228 nan 8.310 nan 0.000 0.528 145 V N 1.941 121.866 119.914 0.018 0.000 2.250 145 V HA -0.234 3.885 4.120 -0.002 0.000 0.250 145 V C 2.365 178.468 176.094 0.015 0.000 1.060 145 V CA 2.553 64.858 62.300 0.008 0.000 1.030 145 V CB -1.057 30.761 31.823 -0.008 0.000 0.643 145 V HN 0.903 nan 8.190 nan 0.000 0.445 146 D N -0.397 120.012 120.400 0.014 0.000 2.106 146 D HA -0.175 4.464 4.640 -0.002 0.000 0.191 146 D C 2.442 178.755 176.300 0.022 0.000 0.997 146 D CA 1.876 55.885 54.000 0.016 0.000 0.834 146 D CB -0.501 40.307 40.800 0.013 0.000 0.956 146 D HN 0.433 nan 8.370 nan 0.000 0.448 147 S N -0.286 115.428 115.700 0.025 0.000 2.365 147 S HA -0.165 4.304 4.470 -0.002 0.000 0.225 147 S C 2.145 176.764 174.600 0.032 0.000 1.039 147 S CA 1.091 59.307 58.200 0.028 0.000 1.033 147 S CB -0.330 62.890 63.200 0.033 0.000 0.887 147 S HN 0.226 nan 8.310 nan 0.000 0.447 148 I N 0.935 121.524 120.570 0.032 0.000 2.286 148 I HA -0.113 4.057 4.170 -0.002 0.000 0.245 148 I C 2.293 178.443 176.117 0.056 0.000 1.104 148 I CA 0.941 62.267 61.300 0.042 0.000 1.397 148 I CB -0.354 37.666 38.000 0.035 0.000 1.072 148 I HN 0.288 nan 8.210 nan 0.000 0.417 149 L N 0.615 121.864 121.223 0.044 0.000 2.083 149 L HA -0.183 4.156 4.340 -0.002 0.000 0.209 149 L C 2.869 179.773 176.870 0.056 0.000 1.083 149 L CA 1.252 56.121 54.840 0.048 0.000 0.752 149 L CB -0.707 41.370 42.059 0.029 0.000 0.899 149 L HN 0.251 nan 8.230 nan 0.000 0.433 150 A N 0.299 123.145 122.820 0.044 0.000 1.902 150 A HA -0.258 4.061 4.320 -0.002 0.000 0.217 150 A C 2.337 179.955 177.584 0.057 0.000 1.181 150 A CA 1.902 53.964 52.037 0.041 0.000 0.623 150 A CB -0.462 18.554 19.000 0.026 0.000 0.818 150 A HN 0.314 nan 8.150 nan 0.000 0.443 151 R N -0.631 119.908 120.500 0.065 0.000 2.073 151 R HA -0.068 4.271 4.340 -0.002 0.000 0.234 151 R C 2.044 178.426 176.300 0.136 0.000 1.134 151 R CA 2.100 58.248 56.100 0.080 0.000 0.952 151 R CB -0.480 29.863 30.300 0.072 0.000 0.850 151 R HN 0.406 nan 8.270 nan 0.000 0.433 152 M N -0.339 119.362 119.600 0.168 0.000 2.159 152 M HA 0.011 4.490 4.480 -0.002 0.000 0.263 152 M C 2.207 178.675 176.300 0.279 0.000 1.063 152 M CA 1.825 57.293 55.300 0.280 0.000 1.110 152 M CB -1.346 31.391 32.600 0.229 0.000 1.374 152 M HN 0.448 nan 8.290 nan 0.000 0.411 153 G N -0.023 108.872 108.800 0.158 0.000 2.402 153 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.216 153 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.216 153 G C 1.188 176.132 174.900 0.073 0.000 1.162 153 G CA 1.169 46.330 45.100 0.101 0.000 0.777 153 G HN 0.466 nan 8.290 nan 0.000 0.539 154 D N 0.712 121.156 120.400 0.074 0.000 2.190 154 D HA -0.026 4.613 4.640 -0.002 0.000 0.200 154 D C 2.455 178.806 176.300 0.086 0.000 0.992 154 D CA 1.447 55.477 54.000 0.051 0.000 0.854 154 D CB -0.183 40.637 40.800 0.032 0.000 0.936 154 D HN 0.274 nan 8.370 nan 0.000 0.462 155 A N -1.410 121.504 122.820 0.156 0.000 2.195 155 A HA 0.499 4.818 4.320 -0.002 0.000 0.210 155 A C 1.782 179.370 177.584 0.006 0.000 1.165 155 A CA 0.904 53.093 52.037 0.252 0.000 0.806 155 A CB 0.054 19.278 19.000 0.373 0.000 0.847 155 A HN 0.463 nan 8.150 nan 0.000 0.482 156 G N -2.137 106.600 108.800 -0.106 0.000 2.164 156 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.154 156 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.154 156 G C -0.204 174.431 174.900 -0.442 0.000 1.014 156 G CA -0.338 44.585 45.100 -0.295 0.000 0.683 156 G HN 0.275 nan 8.290 nan 0.000 0.500 157 F N 2.792 122.770 119.950 0.045 0.000 2.411 157 F HA 0.606 5.132 4.527 -0.002 0.000 0.352 157 F C 1.168 176.958 175.800 -0.017 0.000 1.123 157 F CA -0.363 57.647 58.000 0.016 0.000 1.044 157 F CB 1.769 40.788 39.000 0.033 0.000 1.135 157 F HN 0.207 nan 8.300 nan 0.000 0.461 158 S N 2.904 118.666 115.700 0.103 0.000 2.589 158 S HA 0.202 4.671 4.470 -0.002 0.000 0.265 158 S C -1.949 172.632 174.600 -0.031 0.000 1.342 158 S CA -0.983 57.221 58.200 0.008 0.000 1.005 158 S CB 0.974 64.143 63.200 -0.052 0.000 0.909 158 S HN 0.372 nan 8.310 nan 0.000 0.555 159 P HA -0.155 nan 4.420 nan 0.000 0.215 159 P C 1.852 179.045 177.300 -0.178 0.000 1.157 159 P CA 1.622 64.681 63.100 -0.068 0.000 0.874 159 P CB -0.478 31.194 31.700 -0.048 0.000 0.790 160 V N -1.895 117.834 119.914 -0.310 0.000 2.594 160 V HA -0.227 3.892 4.120 -0.002 0.000 0.253 160 V C 1.905 177.343 176.094 -1.093 0.000 1.069 160 V CA 1.788 63.715 62.300 -0.621 0.000 1.082 160 V CB -1.568 29.862 31.823 -0.654 0.000 0.680 160 V HN 0.107 nan 8.190 nan 0.000 0.469 161 E N 0.477 120.231 120.200 -0.743 0.000 2.152 161 E HA -0.074 4.275 4.350 -0.002 0.000 0.192 161 E C 2.290 178.765 176.600 -0.208 0.000 0.983 161 E CA 1.293 57.419 56.400 -0.456 0.000 0.818 161 E CB -0.125 29.584 29.700 0.015 0.000 0.758 161 E HN 0.596 nan 8.360 nan 0.000 0.467 162 V N 0.860 120.669 119.914 -0.175 0.000 2.343 162 V HA -0.233 3.886 4.120 -0.002 0.000 0.247 162 V C 2.315 178.383 176.094 -0.043 0.000 1.051 162 V CA 1.248 63.481 62.300 -0.112 0.000 1.036 162 V CB -0.351 31.451 31.823 -0.035 0.000 0.654 162 V HN 0.135 nan 8.190 nan 0.000 0.451 163 V N -1.119 118.767 119.914 -0.047 0.000 2.287 163 V HA -0.255 3.864 4.120 -0.002 0.000 0.248 163 V C 2.312 178.487 176.094 0.135 0.000 1.053 163 V CA 2.059 64.385 62.300 0.044 0.000 1.027 163 V CB -0.760 31.058 31.823 -0.009 0.000 0.646 163 V HN 0.608 nan 8.190 nan 0.000 0.447 164 W N -0.079 121.227 121.300 0.010 0.000 2.335 164 W HA -0.114 4.545 4.660 -0.002 0.000 0.311 164 W C 2.326 178.953 176.519 0.180 0.000 1.213 164 W CA 0.810 58.193 57.345 0.063 0.000 1.274 164 W CB -1.541 27.951 29.460 0.053 0.000 1.148 164 W HN 0.239 nan 8.180 nan 0.000 0.498 165 L N -0.369 121.013 121.223 0.265 0.000 2.083 165 L HA -0.176 4.163 4.340 -0.002 0.000 0.209 165 L C 2.247 179.188 176.870 0.118 0.000 1.083 165 L CA 0.951 55.872 54.840 0.135 0.000 0.752 165 L CB -0.864 41.081 42.059 -0.190 0.000 0.899 165 L HN -0.131 nan 8.230 nan 0.000 0.433 166 L N -0.534 120.675 121.223 -0.023 0.000 2.675 166 L HA -0.040 4.299 4.340 -0.002 0.000 0.238 166 L C 2.447 179.101 176.870 -0.361 0.000 1.155 166 L CA 0.116 54.787 54.840 -0.282 0.000 0.881 166 L CB -0.426 41.508 42.059 -0.207 0.000 1.008 166 L HN 0.198 nan 8.230 nan 0.000 0.443 167 A N -0.021 122.791 122.820 -0.013 0.000 1.972 167 A HA -0.219 4.100 4.320 -0.002 0.000 0.219 167 A C 2.509 179.797 177.584 -0.492 0.000 1.169 167 A CA 1.667 53.561 52.037 -0.238 0.000 0.635 167 A CB -0.541 18.418 19.000 -0.068 0.000 0.810 167 A HN 0.542 nan 8.150 nan 0.000 0.446 168 S N -0.187 115.388 115.700 -0.209 0.000 2.407 168 S HA -0.310 4.160 4.470 -0.002 0.000 0.235 168 S C 1.546 176.054 174.600 -0.152 0.000 1.036 168 S CA 1.717 59.883 58.200 -0.057 0.000 1.013 168 S CB -1.181 62.148 63.200 0.215 0.000 0.820 168 S HN 0.794 nan 8.310 nan 0.000 0.476 169 H N 0.232 118.901 119.070 -0.667 0.000 2.556 169 H HA 0.194 4.749 4.556 -0.002 0.000 0.268 169 H C 2.044 176.887 175.328 -0.809 0.000 0.996 169 H CA 0.516 56.091 56.048 -0.788 0.000 1.157 169 H CB 0.031 28.989 29.762 -1.340 0.000 1.355 169 H HN 0.530 nan 8.280 nan 0.000 0.597 170 S N 1.079 116.385 115.700 -0.656 0.000 2.515 170 S HA -0.023 4.447 4.470 -0.002 0.000 0.231 170 S C 1.103 175.552 174.600 -0.252 0.000 0.987 170 S CA 0.250 58.218 58.200 -0.387 0.000 0.936 170 S CB -0.108 62.797 63.200 -0.493 0.000 0.766 170 S HN 0.495 nan 8.310 nan 0.000 0.528 171 I N -1.200 119.209 120.570 -0.268 0.000 2.948 171 I HA 0.767 4.936 4.170 -0.002 0.000 0.308 171 I C -0.688 174.995 176.117 -0.723 0.000 1.478 171 I CA -0.837 60.239 61.300 -0.372 0.000 0.843 171 I CB 0.723 38.630 38.000 -0.156 0.000 2.100 171 I HN 0.103 nan 8.210 nan 0.000 0.625 172 A N 2.375 124.824 122.820 -0.618 0.000 2.589 172 A HA 0.967 5.287 4.320 -0.002 0.000 0.296 172 A C -1.201 175.964 177.584 -0.697 0.000 1.062 172 A CA -0.121 51.592 52.037 -0.541 0.000 0.686 172 A CB 1.783 20.643 19.000 -0.232 0.000 1.282 172 A HN 0.933 nan 8.150 nan 0.000 0.404 173 A N 0.039 122.461 122.820 -0.664 0.000 2.530 173 A HA 1.019 5.338 4.320 -0.002 0.000 0.288 173 A C -0.320 176.884 177.584 -0.634 0.000 1.172 173 A CA -0.124 51.462 52.037 -0.750 0.000 0.733 173 A CB 1.302 20.102 19.000 -0.333 0.000 1.320 173 A HN 2.566 nan 8.150 nan 0.000 0.419 174 A N -0.280 122.263 122.820 -0.461 0.000 2.342 174 A HA 0.673 4.992 4.320 -0.002 0.000 0.323 174 A C -0.674 176.878 177.584 -0.054 0.000 1.125 174 A CA -0.460 51.489 52.037 -0.146 0.000 0.785 174 A CB 0.837 19.850 19.000 0.020 0.000 1.221 174 A HN 0.621 nan 8.150 nan 0.000 0.463 175 D N 0.525 120.926 120.400 0.001 0.000 2.454 175 D HA 0.079 4.718 4.640 -0.002 0.000 0.219 175 D C 0.898 177.221 176.300 0.039 0.000 1.081 175 D CA 0.503 54.511 54.000 0.013 0.000 0.867 175 D CB 0.609 41.416 40.800 0.012 0.000 1.054 175 D HN 0.461 nan 8.370 nan 0.000 0.500 176 K N 0.441 120.879 120.400 0.063 0.000 2.399 176 K HA 0.174 4.493 4.320 -0.002 0.000 0.196 176 K C 1.993 178.651 176.600 0.096 0.000 1.103 176 K CA 0.133 56.466 56.287 0.077 0.000 0.986 176 K CB 0.813 33.367 32.500 0.089 0.000 0.952 176 K HN -0.048 nan 8.250 nan 0.000 0.541 177 V N 1.645 121.629 119.914 0.117 0.000 2.295 177 V HA -0.171 3.948 4.120 -0.002 0.000 0.246 177 V C 0.673 176.828 176.094 0.101 0.000 1.049 177 V CA 1.678 64.060 62.300 0.136 0.000 1.024 177 V CB -0.184 31.746 31.823 0.179 0.000 0.648 177 V HN 0.239 nan 8.190 nan 0.000 0.447 178 D N -0.615 119.835 120.400 0.083 0.000 2.375 178 D HA 0.233 4.872 4.640 -0.002 0.000 0.259 178 D C -1.997 174.330 176.300 0.045 0.000 1.235 178 D CA -2.121 51.915 54.000 0.059 0.000 0.924 178 D CB 1.732 42.571 40.800 0.065 0.000 1.143 178 D HN 0.125 nan 8.370 nan 0.000 0.529 179 P HA -0.104 nan 4.420 nan 0.000 0.231 179 P C 1.108 178.423 177.300 0.025 0.000 1.158 179 P CA 0.550 63.670 63.100 0.032 0.000 0.763 179 P CB 0.164 31.883 31.700 0.031 0.000 0.805 180 S N 0.309 116.024 115.700 0.025 0.000 2.461 180 S HA -0.036 4.433 4.470 -0.002 0.000 0.228 180 S C 1.300 175.914 174.600 0.023 0.000 1.005 180 S CA 0.210 58.423 58.200 0.021 0.000 0.942 180 S CB -1.063 62.149 63.200 0.020 0.000 0.776 180 S HN 0.332 nan 8.310 nan 0.000 0.514 181 I N -0.771 119.815 120.570 0.026 0.000 2.925 181 I HA 0.490 4.659 4.170 -0.002 0.000 0.296 181 I C -3.075 173.050 176.117 0.013 0.000 1.413 181 I CA -2.631 58.682 61.300 0.022 0.000 0.932 181 I CB 1.072 39.091 38.000 0.031 0.000 1.873 181 I HN -0.166 nan 8.210 nan 0.000 0.619 182 P HA 0.102 nan 4.420 nan 0.000 0.267 182 P C 1.055 178.346 177.300 -0.015 0.000 1.200 182 P CA 1.209 64.309 63.100 -0.001 0.000 0.772 182 P CB 0.906 32.609 31.700 0.005 0.000 0.855 183 G N 1.114 109.893 108.800 -0.035 0.000 2.159 183 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.256 183 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.256 183 G C 0.130 174.982 174.900 -0.078 0.000 0.977 183 G CA 0.152 45.223 45.100 -0.048 0.000 0.652 183 G HN 0.648 nan 8.290 nan 0.000 0.531 184 T N 3.969 118.469 114.554 -0.089 0.000 2.738 184 T HA 0.486 4.835 4.350 -0.002 0.000 0.293 184 T C -1.699 172.864 174.700 -0.228 0.000 0.913 184 T CA -0.351 61.691 62.100 -0.097 0.000 1.103 184 T CB 1.978 70.826 68.868 -0.034 0.000 0.880 184 T HN 0.320 nan 8.240 nan 0.000 0.526 185 P HA 0.272 nan 4.420 nan 0.000 0.276 185 P C 0.168 177.322 177.300 -0.244 0.000 1.252 185 P CA -0.647 62.251 63.100 -0.336 0.000 0.802 185 P CB 0.739 32.334 31.700 -0.176 0.000 1.035 186 F N -0.282 119.643 119.950 -0.042 0.000 2.473 186 F HA 0.053 4.579 4.527 -0.001 0.000 0.294 186 F C 1.314 177.186 175.800 0.120 0.000 1.103 186 F CA 0.841 58.876 58.000 0.058 0.000 1.442 186 F CB -0.543 38.494 39.000 0.062 0.000 1.097 186 F HN 0.298 nan 8.300 nan 0.000 0.547 187 D N -2.230 118.289 120.400 0.199 0.000 2.614 187 D HA 0.197 4.836 4.640 -0.002 0.000 0.264 187 D C 0.524 176.835 176.300 0.018 0.000 1.092 187 D CA -0.363 53.699 54.000 0.103 0.000 1.071 187 D CB 0.631 41.497 40.800 0.110 0.000 1.443 187 D HN -0.135 nan 8.370 nan 0.000 0.528 188 S N -1.812 113.886 115.700 -0.004 0.000 2.650 188 S HA 0.116 4.585 4.470 -0.002 0.000 0.219 188 S C 0.539 175.143 174.600 0.006 0.000 0.960 188 S CA 0.329 58.529 58.200 -0.001 0.000 0.925 188 S CB -1.126 62.075 63.200 0.002 0.000 0.775 188 S HN 0.709 nan 8.310 nan 0.000 0.525 189 T N -1.444 113.106 114.554 -0.007 0.000 3.734 189 T HA 0.399 4.748 4.350 -0.002 0.000 0.238 189 T C -2.279 172.402 174.700 -0.032 0.000 1.205 189 T CA -1.251 60.846 62.100 -0.005 0.000 1.606 189 T CB 1.201 70.073 68.868 0.007 0.000 0.832 189 T HN -0.019 nan 8.240 nan 0.000 0.655 190 P HA 0.023 nan 4.420 nan 0.000 0.223 190 P C 1.461 178.748 177.300 -0.021 0.000 1.144 190 P CA 0.843 63.877 63.100 -0.110 0.000 0.783 190 P CB -0.272 31.379 31.700 -0.082 0.000 0.771 191 G N -0.936 107.888 108.800 0.040 0.000 3.189 191 G HA2 0.266 4.225 3.960 -0.002 0.000 0.225 191 G HA3 0.266 4.225 3.960 -0.002 0.000 0.225 191 G C 0.001 174.929 174.900 0.047 0.000 1.159 191 G CA 0.093 45.238 45.100 0.076 0.000 0.763 191 G HN 0.159 nan 8.290 nan 0.000 0.549 192 V N 0.452 120.383 119.914 0.029 0.000 2.577 192 V HA 0.364 4.483 4.120 -0.002 0.000 0.303 192 V C -1.161 174.959 176.094 0.043 0.000 1.042 192 V CA -1.110 61.213 62.300 0.038 0.000 0.872 192 V CB 1.896 33.733 31.823 0.023 0.000 0.998 192 V HN 0.139 nan 8.190 nan 0.000 0.423 193 F N 6.485 126.378 119.950 -0.094 0.000 2.619 193 F HA 0.423 4.949 4.527 -0.001 0.000 0.350 193 F C 0.335 176.076 175.800 -0.099 0.000 1.259 193 F CA -0.473 57.444 58.000 -0.138 0.000 1.204 193 F CB -0.418 38.483 39.000 -0.165 0.000 1.556 193 F HN 0.786 nan 8.300 nan 0.000 0.650 194 D N -0.104 120.109 120.400 -0.311 0.000 2.758 194 D HA 0.251 4.890 4.640 -0.002 0.000 0.279 194 D C 0.450 176.618 176.300 -0.219 0.000 1.111 194 D CA -0.272 53.603 54.000 -0.209 0.000 1.109 194 D CB 0.530 41.282 40.800 -0.079 0.000 1.428 194 D HN 0.076 nan 8.370 nan 0.000 0.586 195 S N -1.694 113.950 115.700 -0.092 0.000 2.548 195 S HA -0.084 4.385 4.470 -0.002 0.000 0.215 195 S C 1.395 176.005 174.600 0.016 0.000 0.976 195 S CA -0.089 58.123 58.200 0.020 0.000 0.908 195 S CB -0.191 63.012 63.200 0.005 0.000 0.781 195 S HN 0.342 nan 8.310 nan 0.000 0.519 196 Q N 1.014 120.779 119.800 -0.059 0.000 2.173 196 Q HA -0.148 4.191 4.340 -0.002 0.000 0.208 196 Q C 1.577 177.548 176.000 -0.048 0.000 0.989 196 Q CA 1.524 57.272 55.803 -0.092 0.000 0.872 196 Q CB -0.661 28.010 28.738 -0.112 0.000 0.909 196 Q HN 0.761 nan 8.270 nan 0.000 0.420 197 F N 0.044 119.862 119.950 -0.219 0.000 2.102 197 F HA -0.181 4.345 4.527 -0.001 0.000 0.298 197 F C 1.785 177.450 175.800 -0.225 0.000 1.105 197 F CA 1.211 59.043 58.000 -0.279 0.000 1.239 197 F CB -0.490 38.212 39.000 -0.497 0.000 0.991 197 F HN -0.029 nan 8.300 nan 0.000 0.474 198 F N 0.224 120.037 119.950 -0.230 0.000 2.407 198 F HA -0.087 4.439 4.527 -0.002 0.000 0.299 198 F C 2.206 178.012 175.800 0.010 0.000 1.097 198 F CA 0.856 58.693 58.000 -0.272 0.000 1.422 198 F CB -0.441 38.352 39.000 -0.345 0.000 1.067 198 F HN -0.005 nan 8.300 nan 0.000 0.539 199 I N -0.115 120.540 120.570 0.142 0.000 2.235 199 I HA -0.195 3.974 4.170 -0.002 0.000 0.241 199 I C 2.023 178.173 176.117 0.055 0.000 1.085 199 I CA 1.417 62.832 61.300 0.191 0.000 1.378 199 I CB -0.407 37.636 38.000 0.072 0.000 1.076 199 I HN 0.085 nan 8.210 nan 0.000 0.415 200 E N 0.338 120.498 120.200 -0.067 0.000 2.216 200 E HA -0.139 4.210 4.350 -0.002 0.000 0.192 200 E C 1.941 178.474 176.600 -0.111 0.000 0.988 200 E CA 1.543 57.869 56.400 -0.123 0.000 0.834 200 E CB -0.043 29.576 29.700 -0.134 0.000 0.772 200 E HN 0.550 nan 8.360 nan 0.000 0.479 201 T N -1.292 113.177 114.554 -0.141 0.000 3.051 201 T HA -0.122 4.227 4.350 -0.002 0.000 0.269 201 T C 1.764 176.381 174.700 -0.138 0.000 1.127 201 T CA 0.695 62.706 62.100 -0.148 0.000 1.107 201 T CB 0.103 68.818 68.868 -0.254 0.000 0.898 201 T HN -0.064 nan 8.240 nan 0.000 0.517 202 Q N 0.003 119.744 119.800 -0.098 0.000 2.319 202 Q HA 0.412 4.751 4.340 -0.002 0.000 0.202 202 Q C 0.233 176.112 176.000 -0.202 0.000 0.896 202 Q CA -0.048 55.656 55.803 -0.165 0.000 0.942 202 Q CB -0.209 28.449 28.738 -0.132 0.000 1.083 202 Q HN 0.601 nan 8.270 nan 0.000 0.510 203 L N 1.172 122.315 121.223 -0.133 0.000 2.436 203 L HA 0.235 4.574 4.340 -0.002 0.000 0.265 203 L C 0.212 177.065 176.870 -0.029 0.000 1.168 203 L CA -0.505 54.298 54.840 -0.061 0.000 0.815 203 L CB 0.607 42.682 42.059 0.027 0.000 1.109 203 L HN -0.055 nan 8.230 nan 0.000 0.462 204 K N 1.194 121.591 120.400 -0.005 0.000 2.451 204 K HA 0.163 4.482 4.320 -0.002 0.000 0.280 204 K C 0.426 177.038 176.600 0.020 0.000 1.020 204 K CA -0.211 56.072 56.287 -0.006 0.000 1.008 204 K CB 0.435 32.921 32.500 -0.023 0.000 0.917 204 K HN 0.767 nan 8.250 nan 0.000 0.478 205 G N 1.923 110.720 108.800 -0.004 0.000 2.554 205 G HA2 -0.039 3.920 3.960 -0.002 0.000 0.238 205 G HA3 -0.039 3.920 3.960 -0.002 0.000 0.238 205 G C 0.253 175.118 174.900 -0.059 0.000 1.259 205 G CA -0.357 44.716 45.100 -0.045 0.000 0.843 205 G HN 0.713 nan 8.290 nan 0.000 0.582 206 R N 0.050 120.507 120.500 -0.072 0.000 2.350 206 R HA 0.261 4.600 4.340 -0.002 0.000 0.199 206 R C 0.167 176.404 176.300 -0.105 0.000 0.876 206 R CA 0.271 56.332 56.100 -0.065 0.000 1.062 206 R CB 0.150 30.442 30.300 -0.013 0.000 1.263 206 R HN 0.529 nan 8.270 nan 0.000 0.641 207 L N -3.926 117.192 121.223 -0.175 0.000 2.801 207 L HA 0.591 4.930 4.340 -0.002 0.000 0.264 207 L C -1.326 175.353 176.870 -0.320 0.000 1.086 207 L CA -1.061 53.688 54.840 -0.152 0.000 0.920 207 L CB 0.901 42.947 42.059 -0.021 0.000 1.529 207 L HN -0.315 nan 8.230 nan 0.000 0.399 208 F N 0.847 120.817 119.950 0.034 0.000 2.449 208 F HA 0.646 5.172 4.527 -0.002 0.000 0.342 208 F C -1.561 174.260 175.800 0.036 0.000 1.127 208 F CA -1.415 56.605 58.000 0.035 0.000 0.975 208 F CB 1.740 40.756 39.000 0.026 0.000 1.146 208 F HN 0.439 nan 8.300 nan 0.000 0.444 209 P HA 0.005 nan 4.420 nan 0.000 0.218 209 P C 0.721 178.092 177.300 0.117 0.000 1.149 209 P CA 1.131 64.311 63.100 0.132 0.000 0.817 209 P CB 0.607 32.375 31.700 0.114 0.000 0.785 210 G N -0.374 108.506 108.800 0.134 0.000 3.069 210 G HA2 0.319 4.279 3.960 -0.002 0.000 0.205 210 G HA3 0.319 4.279 3.960 -0.002 0.000 0.205 210 G C -0.301 174.639 174.900 0.067 0.000 1.771 210 G CA 0.411 45.561 45.100 0.084 0.000 0.739 210 G HN 0.292 nan 8.290 nan 0.000 0.784 211 T N -1.765 112.802 114.554 0.022 0.000 2.874 211 T HA 0.580 4.929 4.350 -0.002 0.000 0.281 211 T C 0.999 175.602 174.700 -0.161 0.000 0.994 211 T CA 0.468 62.544 62.100 -0.040 0.000 1.015 211 T CB 1.775 70.614 68.868 -0.049 0.000 1.028 211 T HN 0.838 nan 8.240 nan 0.000 0.523 212 A N 0.450 123.087 122.820 -0.305 0.000 2.197 212 A HA 0.224 4.543 4.320 -0.002 0.000 0.210 212 A C 1.144 178.323 177.584 -0.674 0.000 1.180 212 A CA 0.246 51.791 52.037 -0.819 0.000 0.846 212 A CB -0.305 18.319 19.000 -0.628 0.000 0.884 212 A HN 0.880 nan 8.150 nan 0.000 0.487 213 D N 0.535 120.737 120.400 -0.329 0.000 2.690 213 D HA 0.058 4.697 4.640 -0.002 0.000 0.236 213 D C -0.656 175.553 176.300 -0.152 0.000 1.218 213 D CA -0.419 53.452 54.000 -0.215 0.000 0.829 213 D CB -0.754 39.965 40.800 -0.134 0.000 1.009 213 D HN 0.146 nan 8.370 nan 0.000 0.482 214 N N 1.402 120.004 118.700 -0.163 0.000 2.434 214 N HA 0.071 4.810 4.740 -0.002 0.000 0.272 214 N C 0.046 175.544 175.510 -0.021 0.000 1.040 214 N CA -0.434 52.579 53.050 -0.061 0.000 0.956 214 N CB 1.588 40.066 38.487 -0.015 0.000 1.108 214 N HN 0.138 nan 8.380 nan 0.000 0.481 215 K N 0.543 120.937 120.400 -0.010 0.000 2.491 215 K HA -0.011 4.308 4.320 -0.002 0.000 0.279 215 K C 0.923 177.621 176.600 0.163 0.000 1.026 215 K CA 0.724 57.015 56.287 0.007 0.000 1.070 215 K CB 0.171 32.606 32.500 -0.108 0.000 0.887 215 K HN 0.889 nan 8.250 nan 0.000 0.481 216 G N 2.584 111.514 108.800 0.217 0.000 2.143 216 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.249 216 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.249 216 G C -0.138 174.876 174.900 0.191 0.000 0.981 216 G CA 0.428 45.705 45.100 0.294 0.000 0.665 216 G HN 0.648 nan 8.290 nan 0.000 0.528 217 E N 0.183 120.478 120.200 0.159 0.000 2.187 217 E HA 0.738 5.087 4.350 -0.002 0.000 0.268 217 E C 0.357 177.079 176.600 0.204 0.000 0.896 217 E CA -0.215 56.296 56.400 0.185 0.000 0.766 217 E CB 1.310 31.133 29.700 0.204 0.000 1.142 217 E HN 0.710 nan 8.360 nan 0.000 0.408 218 A N 3.865 126.776 122.820 0.152 0.000 2.269 218 A HA 0.308 4.627 4.320 -0.002 0.000 0.327 218 A C -0.206 177.406 177.584 0.046 0.000 1.112 218 A CA -0.606 51.460 52.037 0.049 0.000 0.865 218 A CB 1.060 19.934 19.000 -0.211 0.000 1.227 218 A HN 0.758 nan 8.150 nan 0.000 0.498 219 Q N 0.506 120.157 119.800 -0.248 0.000 2.330 219 Q HA 0.237 4.576 4.340 -0.002 0.000 0.279 219 Q C 0.138 175.948 176.000 -0.317 0.000 1.024 219 Q CA 0.212 55.578 55.803 -0.728 0.000 0.900 219 Q CB 0.469 28.833 28.738 -0.623 0.000 1.221 219 Q HN 0.746 nan 8.270 nan 0.000 0.396 220 S N 3.391 118.910 115.700 -0.301 0.000 2.616 220 S HA 0.401 4.870 4.470 -0.002 0.000 0.277 220 S C -1.838 172.730 174.600 -0.053 0.000 1.234 220 S CA -1.700 56.447 58.200 -0.088 0.000 1.028 220 S CB 0.958 64.148 63.200 -0.016 0.000 0.988 220 S HN 0.561 nan 8.310 nan 0.000 0.522 221 P HA 0.203 nan 4.420 nan 0.000 0.230 221 P C -0.321 177.091 177.300 0.186 0.000 1.168 221 P CA 0.504 63.679 63.100 0.125 0.000 0.793 221 P CB 0.176 31.934 31.700 0.097 0.000 0.851 222 L N -0.424 120.848 121.223 0.081 0.000 2.422 222 L HA 0.399 4.738 4.340 -0.002 0.000 0.264 222 L C 0.012 176.919 176.870 0.062 0.000 0.984 222 L CA -1.258 53.633 54.840 0.084 0.000 0.819 222 L CB 2.455 44.522 42.059 0.014 0.000 1.330 222 L HN -0.276 nan 8.230 nan 0.000 0.410 223 Q N 1.440 121.282 119.800 0.069 0.000 2.274 223 Q HA 0.357 4.696 4.340 -0.002 0.000 0.280 223 Q C 0.872 176.900 176.000 0.047 0.000 1.047 223 Q CA 1.516 57.353 55.803 0.057 0.000 0.907 223 Q CB 0.609 29.380 28.738 0.056 0.000 1.171 223 Q HN 0.795 nan 8.270 nan 0.000 0.381 224 G N 3.028 111.855 108.800 0.045 0.000 2.157 224 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.239 224 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.239 224 G C -0.221 174.696 174.900 0.027 0.000 0.982 224 G CA 0.141 45.261 45.100 0.033 0.000 0.650 224 G HN 0.676 nan 8.290 nan 0.000 0.527 225 E N -0.159 120.067 120.200 0.043 0.000 2.234 225 E HA 0.689 5.038 4.350 -0.002 0.000 0.266 225 E C -0.586 176.072 176.600 0.096 0.000 0.877 225 E CA -1.083 55.350 56.400 0.056 0.000 0.758 225 E CB 1.469 31.200 29.700 0.051 0.000 1.170 225 E HN 0.263 nan 8.360 nan 0.000 0.415 226 I N 3.596 124.249 120.570 0.139 0.000 2.498 226 I HA 0.392 4.561 4.170 -0.002 0.000 0.301 226 I C -0.490 175.811 176.117 0.307 0.000 0.984 226 I CA -0.826 60.602 61.300 0.214 0.000 1.204 226 I CB 0.947 39.081 38.000 0.223 0.000 1.362 226 I HN 0.546 nan 8.210 nan 0.000 0.471 227 R N 7.801 128.442 120.500 0.234 0.000 2.360 227 R HA 0.460 4.799 4.340 -0.002 0.000 0.318 227 R C -1.404 174.994 176.300 0.163 0.000 0.950 227 R CA -0.707 55.508 56.100 0.190 0.000 0.837 227 R CB 0.960 31.327 30.300 0.111 0.000 1.165 227 R HN 0.638 nan 8.270 nan 0.000 0.458 228 L N 4.247 125.533 121.223 0.104 0.000 2.453 228 L HA -0.002 4.337 4.340 -0.002 0.000 0.272 228 L C 1.562 178.478 176.870 0.076 0.000 1.182 228 L CA -0.011 54.872 54.840 0.072 0.000 0.858 228 L CB 0.977 43.015 42.059 -0.036 0.000 1.120 228 L HN 0.736 nan 8.230 nan 0.000 0.474 229 Q N 2.293 122.139 119.800 0.077 0.000 2.124 229 Q HA -0.189 4.150 4.340 -0.002 0.000 0.202 229 Q C 2.032 178.073 176.000 0.069 0.000 0.977 229 Q CA 2.183 58.011 55.803 0.042 0.000 0.850 229 Q CB 0.043 28.811 28.738 0.050 0.000 0.901 229 Q HN 0.849 nan 8.270 nan 0.000 0.429 230 S N 0.028 115.761 115.700 0.055 0.000 2.359 230 S HA -0.182 4.288 4.470 -0.002 0.000 0.224 230 S C 1.490 176.087 174.600 -0.006 0.000 1.035 230 S CA 1.352 59.570 58.200 0.028 0.000 1.018 230 S CB -0.599 62.614 63.200 0.022 0.000 0.876 230 S HN 0.412 nan 8.310 nan 0.000 0.448 231 D N 0.900 121.310 120.400 0.017 0.000 2.144 231 D HA -0.062 4.577 4.640 -0.002 0.000 0.200 231 D C 1.775 177.920 176.300 -0.259 0.000 0.978 231 D CA 1.442 55.423 54.000 -0.032 0.000 0.833 231 D CB -0.657 40.253 40.800 0.183 0.000 0.961 231 D HN 0.751 nan 8.370 nan 0.000 0.470 232 H N 0.395 119.341 119.070 -0.206 0.000 2.352 232 H HA -0.030 4.525 4.556 -0.002 0.000 0.299 232 H C 2.130 177.300 175.328 -0.263 0.000 1.097 232 H CA 1.332 57.247 56.048 -0.223 0.000 1.311 232 H CB -0.158 29.539 29.762 -0.107 0.000 1.377 232 H HN 0.045 nan 8.280 nan 0.000 0.504 233 L N -0.192 121.009 121.223 -0.037 0.000 2.072 233 L HA -0.111 4.228 4.340 -0.002 0.000 0.205 233 L C 2.513 179.237 176.870 -0.243 0.000 1.079 233 L CA 0.804 55.590 54.840 -0.090 0.000 0.752 233 L CB -0.324 41.741 42.059 0.011 0.000 0.906 233 L HN 0.348 nan 8.230 nan 0.000 0.436 234 L N -0.147 120.890 121.223 -0.309 0.000 2.131 234 L HA -0.157 4.182 4.340 -0.002 0.000 0.210 234 L C 2.714 179.174 176.870 -0.683 0.000 1.092 234 L CA 1.007 55.629 54.840 -0.363 0.000 0.759 234 L CB -0.570 41.351 42.059 -0.231 0.000 0.903 234 L HN 0.226 nan 8.230 nan 0.000 0.435 235 A N -0.315 121.781 122.820 -1.207 0.000 2.119 235 A HA -0.100 4.219 4.320 -0.002 0.000 0.217 235 A C 2.206 179.408 177.584 -0.636 0.000 1.153 235 A CA 1.126 52.257 52.037 -1.511 0.000 0.692 235 A CB -0.258 17.743 19.000 -1.665 0.000 0.799 235 A HN 0.374 nan 8.150 nan 0.000 0.458 236 R N -0.929 119.294 120.500 -0.461 0.000 2.446 236 R HA 0.117 4.456 4.340 -0.002 0.000 0.254 236 R C -0.176 176.017 176.300 -0.178 0.000 0.918 236 R CA -0.160 55.767 56.100 -0.288 0.000 1.069 236 R CB 0.443 30.549 30.300 -0.323 0.000 1.194 236 R HN 0.408 nan 8.270 nan 0.000 0.534 237 D N 1.160 121.460 120.400 -0.166 0.000 2.350 237 D HA 0.037 4.677 4.640 -0.002 0.000 0.249 237 D C -1.715 174.552 176.300 -0.056 0.000 1.119 237 D CA -1.937 52.008 54.000 -0.093 0.000 0.886 237 D CB 1.663 42.416 40.800 -0.078 0.000 1.195 237 D HN -0.178 nan 8.370 nan 0.000 0.437 238 P HA -0.189 nan 4.420 nan 0.000 0.218 238 P C 0.929 178.223 177.300 -0.011 0.000 1.152 238 P CA 1.588 64.675 63.100 -0.021 0.000 0.857 238 P CB 0.223 31.913 31.700 -0.017 0.000 0.787 239 Q N -1.853 117.940 119.800 -0.012 0.000 2.311 239 Q HA -0.040 4.299 4.340 -0.002 0.000 0.203 239 Q C 1.526 177.526 176.000 0.000 0.000 0.954 239 Q CA 1.748 57.546 55.803 -0.007 0.000 0.885 239 Q CB -0.217 28.515 28.738 -0.009 0.000 0.963 239 Q HN 0.406 nan 8.270 nan 0.000 0.471 240 T N -5.076 109.485 114.554 0.011 0.000 2.992 240 T HA 0.360 4.709 4.350 -0.002 0.000 0.255 240 T C 1.810 176.571 174.700 0.103 0.000 0.938 240 T CA 0.237 62.372 62.100 0.059 0.000 0.895 240 T CB -0.005 68.913 68.868 0.083 0.000 1.221 240 T HN 0.114 nan 8.240 nan 0.000 0.512 241 A N 1.440 124.281 122.820 0.035 0.000 1.881 241 A HA -0.187 4.132 4.320 -0.002 0.000 0.219 241 A C 2.526 180.179 177.584 0.115 0.000 1.215 241 A CA 2.212 54.272 52.037 0.039 0.000 0.648 241 A CB -1.581 17.413 19.000 -0.010 0.000 0.832 241 A HN 0.699 nan 8.150 nan 0.000 0.455 242 c N -1.693 116.954 118.600 0.078 0.000 2.450 242 c HA 0.033 4.602 4.570 -0.002 0.000 0.279 242 c C 2.678 176.815 174.090 0.078 0.000 1.335 242 c CA 1.140 57.513 56.329 0.074 0.000 1.749 242 c CB -0.994 41.542 42.510 0.045 0.000 1.963 242 c HN 0.771 nan 8.230 nan 0.000 0.501 243 E N 0.192 120.442 120.200 0.084 0.000 2.047 243 E HA -0.166 4.183 4.350 -0.002 0.000 0.191 243 E C 2.029 178.660 176.600 0.052 0.000 0.987 243 E CA 1.146 57.587 56.400 0.068 0.000 0.799 243 E CB -0.405 29.313 29.700 0.030 0.000 0.752 243 E HN 0.710 nan 8.360 nan 0.000 0.449 244 W N 1.545 122.807 121.300 -0.063 0.000 2.318 244 W HA -0.258 4.401 4.660 -0.002 0.000 0.313 244 W C 2.151 178.607 176.519 -0.105 0.000 1.221 244 W CA 2.217 59.523 57.345 -0.065 0.000 1.266 244 W CB -0.517 28.972 29.460 0.050 0.000 1.150 244 W HN 0.312 nan 8.180 nan 0.000 0.496 245 Q N 0.471 120.411 119.800 0.233 0.000 2.172 245 Q HA -0.173 4.166 4.340 -0.002 0.000 0.200 245 Q C 2.301 178.270 176.000 -0.051 0.000 0.964 245 Q CA 2.245 58.134 55.803 0.143 0.000 0.855 245 Q CB -0.403 28.451 28.738 0.193 0.000 0.918 245 Q HN 0.163 nan 8.270 nan 0.000 0.444 246 S N 0.097 115.762 115.700 -0.059 0.000 2.419 246 S HA -0.150 4.319 4.470 -0.002 0.000 0.235 246 S C 1.795 176.282 174.600 -0.189 0.000 1.019 246 S CA 1.158 59.300 58.200 -0.096 0.000 0.982 246 S CB -0.216 62.963 63.200 -0.036 0.000 0.789 246 S HN 0.402 nan 8.310 nan 0.000 0.490 247 M N 1.395 120.790 119.600 -0.341 0.000 2.492 247 M HA 0.254 4.734 4.480 -0.002 0.000 0.262 247 M C 0.531 176.644 176.300 -0.312 0.000 1.090 247 M CA 0.158 55.157 55.300 -0.503 0.000 1.110 247 M CB -1.192 30.622 32.600 -1.310 0.000 1.407 247 M HN 0.102 nan 8.290 nan 0.000 0.470 248 V N 3.427 123.204 119.914 -0.228 0.000 2.529 248 V HA -0.031 4.088 4.120 -0.002 0.000 0.292 248 V C 0.946 176.935 176.094 -0.175 0.000 1.028 248 V CA 0.046 62.246 62.300 -0.166 0.000 1.074 248 V CB -0.453 31.204 31.823 -0.277 0.000 0.958 248 V HN 0.693 nan 8.190 nan 0.000 0.481 249 N N 3.922 122.549 118.700 -0.121 0.000 2.705 249 N HA -0.228 4.511 4.740 -0.002 0.000 0.255 249 N C -0.208 175.242 175.510 -0.099 0.000 1.008 249 N CA 0.901 53.892 53.050 -0.099 0.000 0.742 249 N CB -0.892 37.531 38.487 -0.105 0.000 0.906 249 N HN 0.782 nan 8.380 nan 0.000 0.541 250 N N 0.439 119.078 118.700 -0.102 0.000 2.697 250 N HA 0.167 4.906 4.740 -0.002 0.000 0.253 250 N C 0.541 175.994 175.510 -0.095 0.000 1.604 250 N CA -0.308 52.680 53.050 -0.104 0.000 0.772 250 N CB 0.596 39.003 38.487 -0.133 0.000 1.267 250 N HN 0.365 nan 8.380 nan 0.000 0.510 251 Q N 0.897 120.658 119.800 -0.066 0.000 2.124 251 Q HA 0.145 4.484 4.340 -0.002 0.000 0.202 251 Q C -1.110 174.872 176.000 -0.030 0.000 0.977 251 Q CA 1.816 57.592 55.803 -0.045 0.000 0.850 251 Q CB -0.383 28.343 28.738 -0.021 0.000 0.901 251 Q HN 0.345 nan 8.270 nan 0.000 0.429 252 P HA -0.158 nan 4.420 nan 0.000 0.216 252 P C 0.616 177.873 177.300 -0.071 0.000 1.150 252 P CA 1.448 64.523 63.100 -0.041 0.000 0.837 252 P CB -0.018 31.653 31.700 -0.048 0.000 0.786 253 K N -0.273 120.064 120.400 -0.105 0.000 2.076 253 K HA -0.029 4.290 4.320 -0.002 0.000 0.204 253 K C 2.049 178.542 176.600 -0.178 0.000 1.051 253 K CA 0.915 57.099 56.287 -0.170 0.000 0.949 253 K CB -0.449 31.944 32.500 -0.177 0.000 0.726 253 K HN 0.033 nan 8.250 nan 0.000 0.443 254 I N 1.252 121.751 120.570 -0.118 0.000 2.208 254 I HA -0.350 3.819 4.170 -0.002 0.000 0.245 254 I C 2.500 178.701 176.117 0.140 0.000 1.097 254 I CA 1.516 62.792 61.300 -0.040 0.000 1.363 254 I CB -0.285 37.649 38.000 -0.109 0.000 1.051 254 I HN 0.341 nan 8.210 nan 0.000 0.413 255 Q N 0.337 120.212 119.800 0.125 0.000 1.994 255 Q HA -0.163 4.176 4.340 -0.002 0.000 0.198 255 Q C 2.132 178.197 176.000 0.108 0.000 0.976 255 Q CA 1.410 57.327 55.803 0.190 0.000 0.828 255 Q CB -0.127 28.677 28.738 0.109 0.000 0.894 255 Q HN 0.470 nan 8.270 nan 0.000 0.432 256 N N 0.212 118.911 118.700 -0.003 0.000 2.084 256 N HA -0.113 4.626 4.740 -0.002 0.000 0.190 256 N C 1.694 177.137 175.510 -0.112 0.000 1.030 256 N CA 1.055 54.069 53.050 -0.060 0.000 0.849 256 N CB -0.125 38.300 38.487 -0.103 0.000 1.012 256 N HN 0.117 nan 8.380 nan 0.000 0.423 257 R N 0.268 120.630 120.500 -0.230 0.000 2.062 257 R HA -0.003 4.336 4.340 -0.002 0.000 0.229 257 R C 2.093 178.340 176.300 -0.088 0.000 1.128 257 R CA 0.420 56.261 56.100 -0.433 0.000 0.960 257 R CB -1.361 28.273 30.300 -1.109 0.000 0.855 257 R HN 0.266 nan 8.270 nan 0.000 0.432 258 F N 1.855 121.775 119.950 -0.050 0.000 2.065 258 F HA -0.269 4.257 4.527 -0.002 0.000 0.298 258 F C 2.295 178.124 175.800 0.048 0.000 1.112 258 F CA 1.713 59.768 58.000 0.092 0.000 1.212 258 F CB -0.592 38.555 39.000 0.244 0.000 0.975 258 F HN 0.080 nan 8.300 nan 0.000 0.476 259 A N 0.317 123.165 122.820 0.046 0.000 1.883 259 A HA -0.131 4.188 4.320 -0.002 0.000 0.217 259 A C 2.433 179.965 177.584 -0.087 0.000 1.186 259 A CA 2.336 54.333 52.037 -0.067 0.000 0.624 259 A CB -1.681 17.323 19.000 0.007 0.000 0.822 259 A HN 0.567 nan 8.150 nan 0.000 0.444 260 A N -1.075 121.718 122.820 -0.045 0.000 1.902 260 A HA -0.066 4.254 4.320 -0.002 0.000 0.217 260 A C 2.300 179.907 177.584 0.039 0.000 1.181 260 A CA 2.313 54.346 52.037 -0.006 0.000 0.623 260 A CB -1.197 17.789 19.000 -0.023 0.000 0.818 260 A HN 0.482 nan 8.150 nan 0.000 0.443 261 T N -0.367 114.221 114.554 0.057 0.000 2.942 261 T HA -0.044 4.305 4.350 -0.002 0.000 0.265 261 T C 1.906 176.632 174.700 0.045 0.000 1.062 261 T CA 1.220 63.413 62.100 0.155 0.000 1.139 261 T CB -0.198 68.839 68.868 0.282 0.000 0.883 261 T HN 0.217 nan 8.240 nan 0.000 0.468 262 M N 1.662 121.156 119.600 -0.176 0.000 2.149 262 M HA -0.041 4.438 4.480 -0.002 0.000 0.261 262 M C 2.639 178.916 176.300 -0.040 0.000 1.064 262 M CA 1.077 56.238 55.300 -0.232 0.000 1.102 262 M CB -1.293 30.984 32.600 -0.537 0.000 1.369 262 M HN 0.307 nan 8.290 nan 0.000 0.408 263 S N 0.117 115.816 115.700 -0.002 0.000 2.368 263 S HA -0.178 4.292 4.470 -0.002 0.000 0.224 263 S C 2.000 176.656 174.600 0.095 0.000 1.029 263 S CA 1.554 59.801 58.200 0.078 0.000 0.988 263 S CB -0.103 63.157 63.200 0.099 0.000 0.838 263 S HN 0.472 nan 8.310 nan 0.000 0.462 264 K N 0.278 120.740 120.400 0.103 0.000 2.032 264 K HA -0.111 4.208 4.320 -0.002 0.000 0.209 264 K C 2.387 179.070 176.600 0.140 0.000 1.048 264 K CA 1.678 58.026 56.287 0.103 0.000 0.927 264 K CB -0.356 32.241 32.500 0.162 0.000 0.712 264 K HN 0.447 nan 8.250 nan 0.000 0.441 265 M N 0.327 120.083 119.600 0.260 0.000 2.117 265 M HA -0.149 4.330 4.480 -0.002 0.000 0.262 265 M C 2.006 178.399 176.300 0.156 0.000 1.065 265 M CA 1.828 57.319 55.300 0.318 0.000 1.114 265 M CB -0.173 32.575 32.600 0.247 0.000 1.361 265 M HN 0.319 nan 8.290 nan 0.000 0.408 266 A N -0.150 122.740 122.820 0.116 0.000 2.125 266 A HA -0.056 4.263 4.320 -0.002 0.000 0.219 266 A C 1.550 179.169 177.584 0.058 0.000 1.156 266 A CA 1.002 53.103 52.037 0.107 0.000 0.671 266 A CB -0.594 18.487 19.000 0.136 0.000 0.794 266 A HN 0.592 nan 8.150 nan 0.000 0.459 267 L N -0.160 121.068 121.223 0.009 0.000 2.965 267 L HA 0.306 4.645 4.340 -0.002 0.000 0.254 267 L C -0.366 176.415 176.870 -0.147 0.000 1.220 267 L CA -0.396 54.401 54.840 -0.073 0.000 1.023 267 L CB 0.180 42.169 42.059 -0.117 0.000 1.355 267 L HN 0.202 nan 8.230 nan 0.000 0.545 268 L N 0.923 122.047 121.223 -0.166 0.000 2.410 268 L HA 0.245 4.585 4.340 -0.002 0.000 0.273 268 L C 1.337 177.985 176.870 -0.370 0.000 1.144 268 L CA 0.492 55.095 54.840 -0.394 0.000 0.863 268 L CB 0.713 42.534 42.059 -0.397 0.000 1.140 268 L HN 0.448 nan 8.230 nan 0.000 0.463 269 G N 2.071 110.584 108.800 -0.478 0.000 2.147 269 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.244 269 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.244 269 G C -0.005 174.855 174.900 -0.066 0.000 1.005 269 G CA -0.298 44.715 45.100 -0.146 0.000 0.713 269 G HN 0.518 nan 8.290 nan 0.000 0.515 270 Q N -0.324 119.407 119.800 -0.115 0.000 2.421 270 Q HA 0.497 4.836 4.340 -0.002 0.000 0.280 270 Q C -1.560 174.371 176.000 -0.115 0.000 1.085 270 Q CA -0.823 54.926 55.803 -0.090 0.000 0.807 270 Q CB 2.090 30.773 28.738 -0.093 0.000 1.405 270 Q HN 0.224 nan 8.270 nan 0.000 0.419 271 D N 1.385 121.722 120.400 -0.105 0.000 2.373 271 D HA 0.107 4.746 4.640 -0.002 0.000 0.227 271 D C 0.717 176.907 176.300 -0.182 0.000 1.091 271 D CA -0.160 53.767 54.000 -0.123 0.000 0.840 271 D CB 1.007 41.758 40.800 -0.081 0.000 1.060 271 D HN 0.485 nan 8.370 nan 0.000 0.502 272 K N 1.924 122.168 120.400 -0.260 0.000 2.218 272 K HA -0.174 4.145 4.320 -0.002 0.000 0.205 272 K C 1.355 177.768 176.600 -0.311 0.000 1.046 272 K CA 1.773 57.801 56.287 -0.433 0.000 0.933 272 K CB 0.099 32.300 32.500 -0.498 0.000 0.728 272 K HN 0.492 nan 8.250 nan 0.000 0.454 273 T N -1.767 112.677 114.554 -0.183 0.000 3.088 273 T HA 0.082 4.431 4.350 -0.002 0.000 0.259 273 T C 1.180 175.833 174.700 -0.077 0.000 1.122 273 T CA 0.268 62.300 62.100 -0.112 0.000 1.095 273 T CB 0.156 68.977 68.868 -0.078 0.000 0.930 273 T HN 0.061 nan 8.240 nan 0.000 0.508 274 K N 0.750 121.099 120.400 -0.084 0.000 2.372 274 K HA 0.439 4.758 4.320 -0.002 0.000 0.200 274 K C 0.459 177.031 176.600 -0.046 0.000 1.022 274 K CA -0.074 56.182 56.287 -0.052 0.000 1.125 274 K CB 0.324 32.799 32.500 -0.042 0.000 0.855 274 K HN 0.437 nan 8.250 nan 0.000 0.524 275 L N 0.274 121.456 121.223 -0.069 0.000 2.347 275 L HA 0.539 4.878 4.340 -0.002 0.000 0.268 275 L C 0.076 176.982 176.870 0.061 0.000 1.019 275 L CA -1.180 53.645 54.840 -0.026 0.000 0.806 275 L CB 0.977 42.991 42.059 -0.074 0.000 1.339 275 L HN -0.175 nan 8.230 nan 0.000 0.463 276 I N 0.316 120.954 120.570 0.112 0.000 2.418 276 I HA 0.168 4.337 4.170 -0.002 0.000 0.287 276 I C -0.779 175.410 176.117 0.120 0.000 1.008 276 I CA -0.592 60.777 61.300 0.115 0.000 1.104 276 I CB 1.920 39.940 38.000 0.033 0.000 1.264 276 I HN 0.463 nan 8.210 nan 0.000 0.438 277 D N 5.305 125.772 120.400 0.112 0.000 2.401 277 D HA 0.082 4.721 4.640 -0.002 0.000 0.254 277 D C -0.272 175.912 176.300 -0.192 0.000 1.192 277 D CA 0.256 54.105 54.000 -0.251 0.000 0.885 277 D CB 0.822 41.547 40.800 -0.125 0.000 1.147 277 D HN 0.529 nan 8.370 nan 0.000 0.478 278 c N 2.811 121.269 118.600 -0.237 0.000 3.101 278 c HA 0.150 4.719 4.570 -0.002 0.000 0.253 278 c C 1.819 175.920 174.090 0.017 0.000 1.754 278 c CA -0.434 55.874 56.329 -0.035 0.000 1.756 278 c CB -0.878 41.697 42.510 0.108 0.000 3.227 278 c HN 0.572 nan 8.230 nan 0.000 0.483 279 S N 1.732 117.374 115.700 -0.097 0.000 2.481 279 S HA -0.139 4.330 4.470 -0.002 0.000 0.231 279 S C 1.426 176.011 174.600 -0.026 0.000 0.996 279 S CA 1.615 59.778 58.200 -0.062 0.000 0.942 279 S CB -0.222 62.888 63.200 -0.149 0.000 0.768 279 S HN 0.892 nan 8.310 nan 0.000 0.520 280 D N 0.915 121.303 120.400 -0.020 0.000 2.340 280 D HA 0.022 4.661 4.640 -0.002 0.000 0.220 280 D C 1.357 177.673 176.300 0.027 0.000 1.039 280 D CA 0.104 54.108 54.000 0.007 0.000 0.866 280 D CB -0.376 40.437 40.800 0.023 0.000 0.913 280 D HN 0.275 nan 8.370 nan 0.000 0.523 281 V N 0.654 120.557 119.914 -0.017 0.000 2.488 281 V HA -0.038 4.081 4.120 -0.002 0.000 0.246 281 V C 1.223 177.310 176.094 -0.012 0.000 1.046 281 V CA 0.297 62.551 62.300 -0.076 0.000 1.053 281 V CB -0.465 31.226 31.823 -0.220 0.000 0.679 281 V HN 0.222 nan 8.190 nan 0.000 0.458 282 I N 2.115 122.664 120.570 -0.035 0.000 2.826 282 I HA 0.075 4.244 4.170 -0.002 0.000 0.295 282 I C -2.021 174.065 176.117 -0.052 0.000 1.213 282 I CA -2.068 59.173 61.300 -0.099 0.000 1.436 282 I CB -0.743 37.188 38.000 -0.115 0.000 1.348 282 I HN 0.146 nan 8.210 nan 0.000 0.570 283 P HA 0.062 nan 4.420 nan 0.000 0.271 283 P C -0.206 177.071 177.300 -0.038 0.000 1.233 283 P CA -0.122 62.962 63.100 -0.028 0.000 0.789 283 P CB 0.319 31.996 31.700 -0.040 0.000 0.951 284 T N 3.353 117.894 114.554 -0.021 0.000 2.814 284 T HA 0.271 4.620 4.350 -0.002 0.000 0.297 284 T C -2.050 172.628 174.700 -0.037 0.000 0.956 284 T CA -0.713 61.372 62.100 -0.026 0.000 1.123 284 T CB -0.368 68.493 68.868 -0.012 0.000 0.902 284 T HN 0.308 nan 8.240 nan 0.000 0.528 285 P HA 0.308 nan 4.420 nan 0.000 0.272 285 P C -2.484 174.795 177.300 -0.035 0.000 1.223 285 P CA -1.394 61.672 63.100 -0.056 0.000 0.784 285 P CB -0.290 31.368 31.700 -0.070 0.000 0.923 286 P HA 0.253 nan 4.420 nan 0.000 0.277 286 P C -0.595 176.701 177.300 -0.007 0.000 1.240 286 P CA -0.367 62.723 63.100 -0.017 0.000 0.798 286 P CB 0.410 32.100 31.700 -0.017 0.000 0.979 287 A N 2.181 125.000 122.820 -0.002 0.000 2.386 287 A HA 0.262 4.581 4.320 -0.002 0.000 0.246 287 A C 0.056 177.648 177.584 0.014 0.000 1.089 287 A CA -0.334 51.706 52.037 0.006 0.000 0.790 287 A CB -0.403 18.599 19.000 0.003 0.000 1.042 287 A HN 0.645 nan 8.150 nan 0.000 0.497 288 L N 1.842 123.078 121.223 0.021 0.000 2.525 288 L HA 0.363 4.702 4.340 -0.002 0.000 0.278 288 L C -0.204 176.677 176.870 0.018 0.000 1.218 288 L CA 0.797 55.653 54.840 0.026 0.000 0.878 288 L CB 0.226 42.300 42.059 0.025 0.000 1.127 288 L HN 0.360 nan 8.230 nan 0.000 0.492 289 V N 5.500 125.425 119.914 0.020 0.000 2.513 289 V HA 0.872 4.991 4.120 -0.002 0.000 0.299 289 V C 0.507 176.614 176.094 0.022 0.000 1.035 289 V CA 0.225 62.535 62.300 0.015 0.000 0.889 289 V CB 0.901 32.732 31.823 0.012 0.000 0.988 289 V HN 1.287 nan 8.190 nan 0.000 0.440 290 G N 3.745 112.556 108.800 0.018 0.000 2.787 290 G HA2 0.358 4.317 3.960 -0.002 0.000 0.685 290 G HA3 0.358 4.317 3.960 -0.002 0.000 0.685 290 G C -0.408 174.518 174.900 0.043 0.000 1.437 290 G CA -0.130 44.987 45.100 0.028 0.000 0.872 290 G HN 1.707 nan 8.290 nan 0.000 0.566 291 A N 0.247 123.106 122.820 0.066 0.000 2.384 291 A HA 1.086 5.405 4.320 -0.002 0.000 0.312 291 A C 0.634 178.321 177.584 0.171 0.000 1.113 291 A CA 0.617 52.700 52.037 0.077 0.000 0.779 291 A CB 1.403 20.429 19.000 0.043 0.000 1.307 291 A HN 2.707 nan 8.150 nan 0.000 0.436 292 A N 1.910 124.787 122.820 0.096 0.000 2.540 292 A HA 0.564 4.883 4.320 -0.002 0.000 0.239 292 A C 0.206 177.874 177.584 0.141 0.000 1.061 292 A CA 0.671 52.745 52.037 0.063 0.000 0.758 292 A CB -0.356 18.636 19.000 -0.013 0.000 0.991 292 A HN 1.702 nan 8.150 nan 0.000 0.502 293 H N 0.209 119.284 119.070 0.008 0.000 3.068 293 H HA 0.409 4.964 4.556 -0.002 0.000 0.342 293 H C -1.672 173.670 175.328 0.025 0.000 1.284 293 H CA -1.065 54.995 56.048 0.019 0.000 1.181 293 H CB 0.033 29.801 29.762 0.009 0.000 1.898 293 H HN 0.491 nan 8.280 nan 0.000 0.540 294 L N 1.924 123.204 121.223 0.095 0.000 2.439 294 L HA 0.292 4.631 4.340 -0.002 0.000 0.269 294 L C -2.131 174.796 176.870 0.096 0.000 1.179 294 L CA -1.787 53.075 54.840 0.036 0.000 0.828 294 L CB 0.052 42.189 42.059 0.130 0.000 1.106 294 L HN 0.348 nan 8.230 nan 0.000 0.467 295 P HA 0.013 nan 4.420 nan 0.000 0.268 295 P C -0.617 176.773 177.300 0.151 0.000 1.208 295 P CA -0.297 62.760 63.100 -0.073 0.000 0.777 295 P CB 0.476 31.838 31.700 -0.564 0.000 0.875 296 A N 2.165 125.087 122.820 0.171 0.000 2.540 296 A HA 0.396 4.715 4.320 -0.002 0.000 0.239 296 A C 1.589 179.345 177.584 0.287 0.000 1.061 296 A CA 0.933 53.078 52.037 0.181 0.000 0.758 296 A CB -1.491 17.575 19.000 0.110 0.000 0.991 296 A HN 0.867 nan 8.150 nan 0.000 0.502 297 G N 0.967 109.895 108.800 0.213 0.000 2.268 297 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.240 297 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.240 297 G C 0.130 175.098 174.900 0.113 0.000 1.010 297 G CA 0.392 45.578 45.100 0.143 0.000 0.618 297 G HN 0.673 nan 8.290 nan 0.000 0.516 298 F N 1.919 121.885 119.950 0.025 0.000 2.368 298 F HA 0.686 5.212 4.527 -0.002 0.000 0.308 298 F C 1.140 176.951 175.800 0.020 0.000 1.198 298 F CA 0.177 58.187 58.000 0.016 0.000 1.130 298 F CB 1.603 40.612 39.000 0.016 0.000 1.300 298 F HN 0.540 nan 8.300 nan 0.000 0.537 299 S N -0.195 115.616 115.700 0.184 0.000 2.790 299 S HA 0.394 4.863 4.470 -0.002 0.000 0.292 299 S C -0.151 174.507 174.600 0.097 0.000 1.197 299 S CA -0.718 57.553 58.200 0.118 0.000 0.851 299 S CB 0.752 63.985 63.200 0.055 0.000 1.217 299 S HN 0.348 nan 8.310 nan 0.000 0.526 300 L N 2.051 123.319 121.223 0.074 0.000 2.376 300 L HA 0.147 4.486 4.340 -0.002 0.000 0.219 300 L C 2.413 179.285 176.870 0.004 0.000 1.133 300 L CA 2.037 56.913 54.840 0.060 0.000 0.816 300 L CB -0.801 41.309 42.059 0.084 0.000 0.933 300 L HN 0.912 nan 8.230 nan 0.000 0.449 301 S N -3.233 112.467 115.700 0.000 0.000 2.593 301 S HA 0.024 4.493 4.470 -0.002 0.000 0.217 301 S C 1.251 175.827 174.600 -0.040 0.000 0.966 301 S CA 0.020 58.205 58.200 -0.024 0.000 0.914 301 S CB -0.195 62.992 63.200 -0.021 0.000 0.776 301 S HN 0.342 nan 8.310 nan 0.000 0.523 302 D N 1.521 121.908 120.400 -0.023 0.000 2.333 302 D HA 0.132 4.771 4.640 -0.002 0.000 0.208 302 D C 0.226 176.492 176.300 -0.057 0.000 0.984 302 D CA 0.256 54.251 54.000 -0.009 0.000 0.873 302 D CB 0.196 41.068 40.800 0.120 0.000 0.935 302 D HN 0.257 nan 8.370 nan 0.000 0.521 303 V N 2.097 121.927 119.914 -0.140 0.000 2.521 303 V HA -0.018 4.101 4.120 -0.002 0.000 0.286 303 V C 0.585 176.540 176.094 -0.232 0.000 1.034 303 V CA 0.048 62.160 62.300 -0.313 0.000 1.045 303 V CB 0.820 32.285 31.823 -0.596 0.000 0.974 303 V HN -0.032 nan 8.190 nan 0.000 0.480 304 E N 4.113 124.176 120.200 -0.229 0.000 1.996 304 E HA 0.123 4.473 4.350 -0.002 0.000 0.280 304 E C -0.024 176.475 176.600 -0.168 0.000 1.092 304 E CA -0.272 56.026 56.400 -0.171 0.000 0.862 304 E CB 0.543 30.146 29.700 -0.162 0.000 1.066 304 E HN 0.490 nan 8.360 nan 0.000 0.396 305 Q N 2.651 122.381 119.800 -0.117 0.000 2.641 305 Q HA 0.062 4.401 4.340 -0.002 0.000 0.225 305 Q C 0.486 176.466 176.000 -0.035 0.000 1.309 305 Q CA -0.124 55.646 55.803 -0.055 0.000 0.935 305 Q CB 0.732 29.462 28.738 -0.012 0.000 1.557 305 Q HN 0.695 nan 8.270 nan 0.000 0.563 306 A N 2.164 124.958 122.820 -0.044 0.000 1.930 306 A HA -0.069 4.250 4.320 -0.002 0.000 0.215 306 A C 1.099 178.676 177.584 -0.013 0.000 1.176 306 A CA 0.339 52.345 52.037 -0.051 0.000 0.632 306 A CB -0.016 18.924 19.000 -0.099 0.000 0.819 306 A HN 0.696 nan 8.150 nan 0.000 0.445 307 c N 0.081 118.697 118.600 0.026 0.000 2.585 307 c HA 0.608 5.177 4.570 -0.002 0.000 0.406 307 c C 1.741 175.850 174.090 0.031 0.000 1.312 307 c CA -0.204 56.148 56.329 0.038 0.000 1.924 307 c CB 0.336 42.887 42.510 0.069 0.000 2.578 307 c HN 0.575 nan 8.230 nan 0.000 0.580 308 A N 4.372 127.204 122.820 0.020 0.000 2.063 308 A HA 0.365 4.684 4.320 -0.002 0.000 0.211 308 A C 2.095 179.690 177.584 0.018 0.000 1.177 308 A CA 1.057 53.103 52.037 0.015 0.000 0.759 308 A CB -0.542 18.462 19.000 0.007 0.000 0.857 308 A HN 1.295 nan 8.150 nan 0.000 0.468 309 A N -0.605 122.227 122.820 0.020 0.000 1.929 309 A HA 0.235 4.554 4.320 -0.002 0.000 0.216 309 A C 1.112 178.708 177.584 0.020 0.000 1.176 309 A CA 1.704 53.752 52.037 0.018 0.000 0.628 309 A CB -0.265 18.746 19.000 0.018 0.000 0.816 309 A HN 0.366 nan 8.150 nan 0.000 0.444 310 T N -0.017 114.553 114.554 0.028 0.000 2.909 310 T HA 0.559 4.908 4.350 -0.002 0.000 0.299 310 T C -3.129 171.599 174.700 0.048 0.000 1.073 310 T CA -1.202 60.914 62.100 0.027 0.000 0.999 310 T CB 2.209 71.087 68.868 0.016 0.000 1.098 310 T HN -0.051 nan 8.240 nan 0.000 0.477 311 P HA 0.380 nan 4.420 nan 0.000 0.276 311 P C -0.533 176.838 177.300 0.119 0.000 1.244 311 P CA -0.795 62.356 63.100 0.085 0.000 0.801 311 P CB 0.341 32.080 31.700 0.065 0.000 1.006 312 F N 3.574 123.528 119.950 0.007 0.000 2.608 312 F HA 0.103 4.629 4.527 -0.002 0.000 0.380 312 F C -1.404 174.401 175.800 0.009 0.000 1.083 312 F CA -1.319 56.687 58.000 0.010 0.000 1.266 312 F CB -0.422 38.585 39.000 0.012 0.000 1.076 312 F HN 0.257 nan 8.300 nan 0.000 0.574 313 P HA 0.052 nan 4.420 nan 0.000 0.266 313 P C -1.111 176.143 177.300 -0.078 0.000 1.195 313 P CA -0.261 62.704 63.100 -0.224 0.000 0.768 313 P CB 0.512 32.010 31.700 -0.337 0.000 0.838 314 A N 5.042 127.858 122.820 -0.007 0.000 2.981 314 A HA 0.179 4.498 4.320 -0.002 0.000 0.280 314 A C 0.753 178.362 177.584 0.041 0.000 1.797 314 A CA -0.221 51.843 52.037 0.046 0.000 1.456 314 A CB -1.371 17.650 19.000 0.035 0.000 1.057 314 A HN 0.490 nan 8.150 nan 0.000 0.602 315 L N 1.347 122.612 121.223 0.070 0.000 2.453 315 L HA 0.329 4.668 4.340 -0.002 0.000 0.261 315 L C 1.298 178.226 176.870 0.096 0.000 1.179 315 L CA -0.228 54.657 54.840 0.074 0.000 0.813 315 L CB 0.983 43.107 42.059 0.108 0.000 1.110 315 L HN 0.668 nan 8.230 nan 0.000 0.466 316 T N -0.539 114.069 114.554 0.089 0.000 2.943 316 T HA 0.703 5.052 4.350 -0.002 0.000 0.284 316 T C -0.257 174.515 174.700 0.121 0.000 1.015 316 T CA -0.777 61.377 62.100 0.090 0.000 1.042 316 T CB 1.757 70.662 68.868 0.063 0.000 1.055 316 T HN 0.681 nan 8.240 nan 0.000 0.500 317 A N 2.275 125.164 122.820 0.115 0.000 2.310 317 A HA 0.542 4.861 4.320 -0.002 0.000 0.299 317 A C 0.110 177.751 177.584 0.096 0.000 1.147 317 A CA -0.757 51.363 52.037 0.139 0.000 0.818 317 A CB 0.026 19.115 19.000 0.149 0.000 1.096 317 A HN 0.923 nan 8.150 nan 0.000 0.495 318 D N 2.065 122.520 120.400 0.091 0.000 2.506 318 D HA 0.223 4.862 4.640 -0.002 0.000 0.234 318 D C -2.114 174.202 176.300 0.027 0.000 1.143 318 D CA -0.076 53.922 54.000 -0.003 0.000 0.871 318 D CB 0.251 41.018 40.800 -0.056 0.000 1.190 318 D HN 0.237 nan 8.370 nan 0.000 0.459 319 P HA 0.314 nan 4.420 nan 0.000 0.269 319 P C 0.320 177.633 177.300 0.022 0.000 1.209 319 P CA 0.061 63.170 63.100 0.014 0.000 0.776 319 P CB 0.682 32.382 31.700 0.000 0.000 0.876 320 G N 2.027 110.844 108.800 0.028 0.000 2.526 320 G HA2 -0.036 3.923 3.960 -0.002 0.000 0.250 320 G HA3 -0.036 3.923 3.960 -0.002 0.000 0.250 320 G C -2.942 171.982 174.900 0.041 0.000 1.289 320 G CA -0.716 44.400 45.100 0.028 0.000 0.947 320 G HN 0.581 nan 8.290 nan 0.000 0.517 321 P HA 0.510 nan 4.420 nan 0.000 0.276 321 P C 0.286 177.626 177.300 0.068 0.000 1.252 321 P CA -0.389 62.737 63.100 0.043 0.000 0.802 321 P CB 1.009 32.727 31.700 0.031 0.000 1.035 322 V N 1.663 121.625 119.914 0.080 0.000 2.452 322 V HA 0.018 4.137 4.120 -0.002 0.000 0.286 322 V C 1.484 177.635 176.094 0.095 0.000 0.995 322 V CA 0.756 63.131 62.300 0.125 0.000 1.116 322 V CB -0.705 31.191 31.823 0.120 0.000 0.954 322 V HN 0.849 nan 8.190 nan 0.000 0.473 323 T N 2.870 117.481 114.554 0.096 0.000 2.912 323 T HA 0.634 4.983 4.350 -0.002 0.000 0.280 323 T C 0.186 174.927 174.700 0.069 0.000 0.989 323 T CA -0.036 62.104 62.100 0.067 0.000 0.995 323 T CB 1.842 70.740 68.868 0.050 0.000 1.077 323 T HN 0.835 nan 8.240 nan 0.000 0.531 324 S N 0.416 116.146 115.700 0.051 0.000 2.747 324 S HA 0.660 5.129 4.470 -0.002 0.000 0.300 324 S C -0.616 174.005 174.600 0.034 0.000 1.121 324 S CA -0.816 57.412 58.200 0.046 0.000 0.995 324 S CB 1.114 64.338 63.200 0.041 0.000 1.113 324 S HN 0.727 nan 8.310 nan 0.000 0.547 325 V N 3.126 123.057 119.914 0.029 0.000 2.350 325 V HA 0.419 4.539 4.120 -0.002 0.000 0.276 325 V C -2.293 173.810 176.094 0.014 0.000 1.028 325 V CA -1.730 60.582 62.300 0.019 0.000 0.860 325 V CB 0.662 32.493 31.823 0.013 0.000 0.990 325 V HN 0.795 nan 8.190 nan 0.000 0.453 326 P HA 0.268 nan 4.420 nan 0.000 0.268 326 P C -2.491 174.811 177.300 0.002 0.000 1.205 326 P CA -0.862 62.243 63.100 0.009 0.000 0.771 326 P CB -0.038 31.668 31.700 0.009 0.000 0.858 327 P HA 0.112 nan 4.420 nan 0.000 0.277 327 P C -0.830 176.467 177.300 -0.005 0.000 1.271 327 P CA -0.325 62.770 63.100 -0.008 0.000 0.795 327 P CB 0.359 32.056 31.700 -0.005 0.000 1.101 328 V N 2.190 122.099 119.914 -0.008 0.000 2.455 328 V HA 0.176 4.295 4.120 -0.002 0.000 0.273 328 V C -1.758 174.336 176.094 0.000 0.000 1.045 328 V CA -1.247 61.059 62.300 0.010 0.000 0.976 328 V CB -0.065 31.779 31.823 0.036 0.000 0.993 328 V HN 0.584 nan 8.190 nan 0.000 0.475 329 P HA 0.424 nan 4.420 nan 0.000 0.266 329 P C 0.056 177.350 177.300 -0.010 0.000 1.215 329 P CA 0.549 63.646 63.100 -0.005 0.000 0.763 329 P CB 0.962 32.659 31.700 -0.006 0.000 0.806 330 G N 0.470 109.268 108.800 -0.004 0.000 2.338 330 G HA2 0.441 4.400 3.960 -0.002 0.000 0.295 330 G HA3 0.441 4.400 3.960 -0.002 0.000 0.295 330 G C -1.020 173.882 174.900 0.003 0.000 1.461 330 G CA -0.105 44.994 45.100 -0.003 0.000 0.817 330 G HN 0.523 nan 8.290 nan 0.000 0.556 331 S N 0.000 115.704 115.700 0.007 0.000 2.498 331 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 331 S CA 0.000 58.205 58.200 0.009 0.000 1.107 331 S CB 0.000 63.205 63.200 0.008 0.000 0.593 331 S HN 0.000 nan 8.310 nan 0.000 0.517