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 2e90_1_B DATA FIRST_RESID 3 DATA SEQUENCE KNKMEAKIDE LINNDPVWSS QNESLISKPY NHILLKXXKN FRLNLIVQIN DATA SEQUENCE RVMNLPKDQL AIVSQIVELL HNSSLLIDDI EDNAPLRRGQ TTSHLIFGVP DATA SEQUENCE STINTANYMY FRAMQLVSQL TTKEPLYHNL ITIFNEELIN LHRGQGLDIY DATA SEQUENCE WRDFLPEIIP TQEMYLNMVM NKTGGLFRLT LRLMEALSPS XXHGHSLVPF DATA SEQUENCE INLLGIIYQI RDDYLNLKDF QMXXXXGFAE DITEGKLSFP IVHALNFTKT DATA SEQUENCE KGQTEQHNEI LRILLLRTSD KDIKLKLIQI LEFDTNSLAY TKNFINQLVN DATA SEQUENCE MIKNDNENKY LP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 -0.000 0.000 0.988 3 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 4 N N 1.754 120.453 118.700 -0.001 0.000 2.207 4 N HA -0.071 4.670 4.740 0.001 0.000 0.182 4 N C 1.579 177.089 175.510 -0.000 0.000 1.020 4 N CA 1.588 54.638 53.050 -0.001 0.000 0.858 4 N CB 0.187 38.674 38.487 -0.001 0.000 0.991 4 N HN -0.019 nan 8.380 nan 0.000 0.427 5 K N 0.168 120.568 120.400 -0.001 0.000 2.217 5 K HA 0.088 4.408 4.320 0.001 0.000 0.202 5 K C 1.783 178.382 176.600 -0.000 0.000 1.051 5 K CA 0.640 56.927 56.287 -0.001 0.000 0.952 5 K CB -0.298 32.202 32.500 -0.001 0.000 0.736 5 K HN 0.228 nan 8.250 nan 0.000 0.453 6 M N 0.442 120.041 119.600 -0.000 0.000 2.254 6 M HA -0.111 4.370 4.480 0.001 0.000 0.265 6 M C 1.016 177.316 176.300 0.000 0.000 1.066 6 M CA 1.766 57.066 55.300 -0.000 0.000 1.123 6 M CB -0.190 32.410 32.600 -0.000 0.000 1.388 6 M HN 0.157 nan 8.290 nan 0.000 0.425 7 E N 0.102 120.302 120.200 0.000 0.000 2.152 7 E HA -0.062 4.289 4.350 0.001 0.000 0.192 7 E C 2.009 178.609 176.600 0.000 0.000 0.983 7 E CA 1.002 57.402 56.400 0.000 0.000 0.818 7 E CB -0.084 29.616 29.700 -0.000 0.000 0.758 7 E HN 0.626 nan 8.360 nan 0.000 0.467 8 A N 1.810 124.630 122.820 0.000 0.000 1.902 8 A HA -0.203 4.118 4.320 0.001 0.000 0.217 8 A C 1.959 179.544 177.584 0.001 0.000 1.181 8 A CA 1.331 53.368 52.037 0.000 0.000 0.623 8 A CB -0.194 18.806 19.000 -0.000 0.000 0.818 8 A HN 0.022 nan 8.150 nan 0.000 0.443 9 K N -0.539 119.861 120.400 0.001 0.000 2.062 9 K HA 0.006 4.326 4.320 0.001 0.000 0.205 9 K C 1.805 178.406 176.600 0.002 0.000 1.051 9 K CA 1.051 57.339 56.287 0.001 0.000 0.941 9 K CB -0.244 32.257 32.500 0.001 0.000 0.719 9 K HN 0.364 nan 8.250 nan 0.000 0.440 10 I N 1.808 122.379 120.570 0.002 0.000 2.226 10 I HA -0.256 3.914 4.170 0.001 0.000 0.245 10 I C 2.079 178.197 176.117 0.002 0.000 1.100 10 I CA 1.599 62.900 61.300 0.002 0.000 1.374 10 I CB -0.903 37.097 38.000 0.001 0.000 1.057 10 I HN 0.229 nan 8.210 nan 0.000 0.413 11 D N 0.762 121.163 120.400 0.002 0.000 2.104 11 D HA -0.269 4.372 4.640 0.001 0.000 0.194 11 D C 2.203 178.504 176.300 0.002 0.000 0.994 11 D CA 1.598 55.598 54.000 0.001 0.000 0.830 11 D CB 0.059 40.859 40.800 0.001 0.000 0.959 11 D HN 0.348 nan 8.370 nan 0.000 0.452 12 E N -0.882 119.320 120.200 0.003 0.000 2.051 12 E HA -0.190 4.160 4.350 0.001 0.000 0.192 12 E C 2.097 178.700 176.600 0.005 0.000 0.991 12 E CA 0.701 57.103 56.400 0.004 0.000 0.799 12 E CB -0.194 29.508 29.700 0.003 0.000 0.748 12 E HN 0.271 nan 8.360 nan 0.000 0.449 13 L N 1.718 122.945 121.223 0.006 0.000 2.012 13 L HA -0.170 4.170 4.340 0.001 0.000 0.210 13 L C 2.288 179.162 176.870 0.008 0.000 1.073 13 L CA 1.911 56.756 54.840 0.008 0.000 0.748 13 L CB -0.639 41.425 42.059 0.008 0.000 0.891 13 L HN 0.443 nan 8.230 nan 0.000 0.431 14 I N -3.684 116.889 120.570 0.005 0.000 2.928 14 I HA -0.066 4.105 4.170 0.001 0.000 0.266 14 I C 1.421 177.539 176.117 0.002 0.000 1.234 14 I CA 1.047 62.349 61.300 0.003 0.000 1.483 14 I CB -0.639 37.361 38.000 0.001 0.000 1.097 14 I HN 0.264 nan 8.210 nan 0.000 0.455 15 N N 1.622 120.324 118.700 0.003 0.000 2.336 15 N HA 0.124 4.865 4.740 0.001 0.000 0.189 15 N C -0.189 175.323 175.510 0.004 0.000 1.113 15 N CA 0.132 53.183 53.050 0.002 0.000 0.858 15 N CB 0.161 38.649 38.487 0.002 0.000 0.970 15 N HN 0.464 nan 8.380 nan 0.000 0.471 16 N N 0.744 119.448 118.700 0.007 0.000 2.404 16 N HA 0.165 4.905 4.740 0.001 0.000 0.297 16 N C -0.655 174.862 175.510 0.012 0.000 1.163 16 N CA -0.396 52.660 53.050 0.010 0.000 0.864 16 N CB 1.389 39.884 38.487 0.013 0.000 1.247 16 N HN -0.080 nan 8.380 nan 0.000 0.510 17 D N 1.000 121.409 120.400 0.015 0.000 2.362 17 D HA 0.139 4.780 4.640 0.001 0.000 0.238 17 D C -1.823 174.494 176.300 0.027 0.000 1.212 17 D CA -0.402 53.607 54.000 0.016 0.000 0.902 17 D CB 0.104 40.915 40.800 0.017 0.000 1.180 17 D HN 0.292 nan 8.370 nan 0.000 0.445 18 P HA 0.012 nan 4.420 nan 0.000 0.268 18 P C -0.403 176.952 177.300 0.092 0.000 1.204 18 P CA -0.262 62.866 63.100 0.046 0.000 0.768 18 P CB 0.523 32.236 31.700 0.022 0.000 0.842 19 V N 5.117 125.094 119.914 0.106 0.000 2.572 19 V HA 0.099 4.219 4.120 0.001 0.000 0.291 19 V C 0.215 176.468 176.094 0.265 0.000 1.039 19 V CA 0.308 62.687 62.300 0.131 0.000 1.055 19 V CB -0.015 31.855 31.823 0.078 0.000 0.969 19 V HN 0.671 nan 8.190 nan 0.000 0.482 20 W N 5.163 126.456 121.300 -0.011 0.000 3.259 20 W HA 0.524 5.184 4.660 0.000 0.000 0.331 20 W C -0.330 176.184 176.519 -0.008 0.000 1.144 20 W CA -0.626 56.710 57.345 -0.014 0.000 1.227 20 W CB 2.350 31.803 29.460 -0.011 0.000 1.371 20 W HN 0.659 nan 8.180 nan 0.000 0.491 21 S N 1.544 116.854 115.700 -0.651 0.000 2.747 21 S HA 0.309 4.779 4.470 0.001 0.000 0.300 21 S C 0.715 174.999 174.600 -0.527 0.000 1.121 21 S CA -0.042 57.892 58.200 -0.445 0.000 0.995 21 S CB 1.754 64.749 63.200 -0.341 0.000 1.113 21 S HN 0.477 nan 8.310 nan 0.000 0.547 22 S N -0.433 115.119 115.700 -0.247 0.000 2.428 22 S HA -0.102 4.369 4.470 0.001 0.000 0.230 22 S C 1.753 176.249 174.600 -0.174 0.000 1.014 22 S CA 1.208 59.321 58.200 -0.146 0.000 0.957 22 S CB -0.649 62.514 63.200 -0.060 0.000 0.784 22 S HN 0.752 nan 8.310 nan 0.000 0.499 23 Q N 0.535 120.202 119.800 -0.222 0.000 2.083 23 Q HA -0.055 4.286 4.340 0.001 0.000 0.198 23 Q C 1.757 177.601 176.000 -0.259 0.000 0.969 23 Q CA 1.312 57.003 55.803 -0.188 0.000 0.838 23 Q CB -0.116 28.522 28.738 -0.167 0.000 0.900 23 Q HN 0.520 nan 8.270 nan 0.000 0.436 24 N N 0.598 118.996 118.700 -0.503 0.000 2.166 24 N HA -0.185 4.555 4.740 0.001 0.000 0.186 24 N C 1.561 176.840 175.510 -0.384 0.000 1.019 24 N CA 1.181 53.818 53.050 -0.689 0.000 0.856 24 N CB -0.176 37.323 38.487 -1.646 0.000 0.993 24 N HN 0.246 nan 8.380 nan 0.000 0.426 25 E N 0.884 120.915 120.200 -0.282 0.000 2.085 25 E HA -0.042 4.308 4.350 0.001 0.000 0.194 25 E C 1.772 178.432 176.600 0.100 0.000 0.994 25 E CA 1.167 57.674 56.400 0.178 0.000 0.801 25 E CB -0.167 29.672 29.700 0.232 0.000 0.743 25 E HN 0.147 nan 8.360 nan 0.000 0.453 26 S N -0.063 115.642 115.700 0.008 0.000 2.368 26 S HA -0.099 4.372 4.470 0.001 0.000 0.225 26 S C 1.889 176.497 174.600 0.012 0.000 1.030 26 S CA 1.089 59.301 58.200 0.020 0.000 0.999 26 S CB -0.289 62.909 63.200 -0.003 0.000 0.844 26 S HN 0.259 nan 8.310 nan 0.000 0.459 27 L N 1.012 122.229 121.223 -0.012 0.000 2.017 27 L HA -0.094 4.246 4.340 0.001 0.000 0.208 27 L C 2.049 178.921 176.870 0.003 0.000 1.073 27 L CA 0.895 55.733 54.840 -0.004 0.000 0.745 27 L CB -0.576 41.472 42.059 -0.019 0.000 0.894 27 L HN 0.298 nan 8.230 nan 0.000 0.432 28 I N -0.590 120.004 120.570 0.041 0.000 2.756 28 I HA -0.164 4.006 4.170 0.001 0.000 0.262 28 I C 2.235 178.372 176.117 0.034 0.000 1.225 28 I CA 1.211 62.529 61.300 0.031 0.000 1.472 28 I CB -0.926 37.095 38.000 0.036 0.000 1.094 28 I HN 0.158 nan 8.210 nan 0.000 0.454 29 S N -0.171 115.563 115.700 0.056 0.000 2.517 29 S HA 0.055 4.525 4.470 0.001 0.000 0.214 29 S C 1.754 176.349 174.600 -0.008 0.000 0.991 29 S CA -0.145 58.109 58.200 0.090 0.000 0.906 29 S CB 0.293 63.578 63.200 0.141 0.000 0.789 29 S HN 0.361 nan 8.310 nan 0.000 0.513 30 K N 1.664 121.966 120.400 -0.163 0.000 2.052 30 K HA -0.177 4.144 4.320 0.001 0.000 0.215 30 K C -1.017 175.125 176.600 -0.763 0.000 1.053 30 K CA 1.875 57.896 56.287 -0.443 0.000 0.934 30 K CB -1.228 30.915 32.500 -0.595 0.000 0.717 30 K HN 0.271 nan 8.250 nan 0.000 0.450 31 P HA -0.166 nan 4.420 nan 0.000 0.218 31 P C 0.958 178.227 177.300 -0.052 0.000 1.149 31 P CA 1.049 63.874 63.100 -0.458 0.000 0.817 31 P CB 0.007 31.596 31.700 -0.184 0.000 0.785 32 Y N 0.680 120.925 120.300 -0.092 0.000 2.130 32 Y HA -0.118 4.433 4.550 0.001 0.000 0.287 32 Y C 2.027 177.938 175.900 0.018 0.000 1.124 32 Y CA 1.555 59.654 58.100 -0.002 0.000 1.118 32 Y CB -0.905 37.568 38.460 0.021 0.000 0.994 32 Y HN -0.143 nan 8.280 nan 0.000 0.497 33 N N -0.526 118.230 118.700 0.093 0.000 2.272 33 N HA -0.249 4.492 4.740 0.001 0.000 0.185 33 N C 1.892 177.387 175.510 -0.025 0.000 1.014 33 N CA 1.405 54.473 53.050 0.030 0.000 0.870 33 N CB -0.629 37.912 38.487 0.091 0.000 0.975 33 N HN 0.576 nan 8.380 nan 0.000 0.433 34 H N 0.783 119.823 119.070 -0.051 0.000 2.389 34 H HA 0.026 4.582 4.556 0.001 0.000 0.299 34 H C 1.968 177.287 175.328 -0.016 0.000 1.081 34 H CA 0.765 56.836 56.048 0.038 0.000 1.345 34 H CB -0.018 29.868 29.762 0.207 0.000 1.393 34 H HN 0.190 nan 8.280 nan 0.000 0.520 35 I N 0.608 121.110 120.570 -0.113 0.000 3.059 35 I HA -0.130 4.040 4.170 0.001 0.000 0.270 35 I C 1.878 177.856 176.117 -0.231 0.000 1.238 35 I CA 0.168 61.372 61.300 -0.160 0.000 1.478 35 I CB 0.004 37.934 38.000 -0.117 0.000 1.097 35 I HN 0.192 nan 8.210 nan 0.000 0.455 36 L N 0.465 121.521 121.223 -0.278 0.000 2.275 36 L HA -0.123 4.218 4.340 0.001 0.000 0.215 36 L C 1.269 178.065 176.870 -0.124 0.000 1.119 36 L CA 0.766 55.482 54.840 -0.207 0.000 0.790 36 L CB -0.392 41.566 42.059 -0.169 0.000 0.919 36 L HN 0.246 nan 8.230 nan 0.000 0.443 37 L N 0.634 121.765 121.223 -0.154 0.000 2.912 37 L HA 0.043 4.384 4.340 0.001 0.000 0.246 37 L C 0.484 177.295 176.870 -0.099 0.000 1.371 37 L CA 0.369 55.136 54.840 -0.121 0.000 1.196 37 L CB -0.850 41.108 42.059 -0.169 0.000 1.596 37 L HN 0.150 nan 8.230 nan 0.000 0.429 42 N N 2.062 120.777 118.700 0.024 0.000 2.268 42 N HA 0.148 4.888 4.740 0.001 0.000 0.204 42 N C 0.146 175.465 175.510 -0.320 0.000 1.124 42 N CA 0.247 53.215 53.050 -0.135 0.000 0.838 42 N CB 0.110 38.481 38.487 -0.193 0.000 0.994 42 N HN 0.373 nan 8.380 nan 0.000 0.489 43 F N -0.632 119.322 119.950 0.006 0.000 2.746 43 F HA 0.280 4.807 4.527 0.001 0.000 0.313 43 F C 2.189 177.974 175.800 -0.024 0.000 1.095 43 F CA -0.186 57.818 58.000 0.007 0.000 1.224 43 F CB 0.740 39.755 39.000 0.025 0.000 1.060 43 F HN -0.159 nan 8.300 nan 0.000 0.584 44 R N 0.076 120.626 120.500 0.083 0.000 2.123 44 R HA 0.140 4.480 4.340 0.001 0.000 0.209 44 R C 1.873 178.155 176.300 -0.029 0.000 1.078 44 R CA 0.683 56.764 56.100 -0.031 0.000 1.028 44 R CB -0.554 29.684 30.300 -0.103 0.000 0.939 44 R HN 0.173 nan 8.270 nan 0.000 0.463 45 L N 1.298 122.508 121.223 -0.022 0.000 2.275 45 L HA 0.014 4.355 4.340 0.001 0.000 0.215 45 L C 1.526 178.372 176.870 -0.040 0.000 1.119 45 L CA 1.687 56.509 54.840 -0.030 0.000 0.790 45 L CB -0.720 41.321 42.059 -0.029 0.000 0.919 45 L HN 0.257 nan 8.230 nan 0.000 0.443 46 N N -0.564 118.101 118.700 -0.058 0.000 2.080 46 N HA -0.231 4.510 4.740 0.001 0.000 0.189 46 N C 1.821 177.326 175.510 -0.008 0.000 1.036 46 N CA 1.808 54.817 53.050 -0.068 0.000 0.846 46 N CB -0.454 37.949 38.487 -0.139 0.000 1.015 46 N HN 0.290 nan 8.380 nan 0.000 0.423 47 L N 0.574 121.814 121.223 0.029 0.000 2.079 47 L HA 0.048 4.388 4.340 0.001 0.000 0.210 47 L C 2.020 178.915 176.870 0.042 0.000 1.081 47 L CA 1.383 56.260 54.840 0.062 0.000 0.752 47 L CB -0.608 41.507 42.059 0.093 0.000 0.896 47 L HN 0.369 nan 8.230 nan 0.000 0.433 48 I N -1.857 118.720 120.570 0.013 0.000 2.315 48 I HA -0.265 3.906 4.170 0.001 0.000 0.248 48 I C 2.206 178.323 176.117 0.000 0.000 1.117 48 I CA 0.961 62.263 61.300 0.004 0.000 1.404 48 I CB -0.108 37.884 38.000 -0.012 0.000 1.071 48 I HN 0.072 nan 8.210 nan 0.000 0.419 49 V N 0.286 120.196 119.914 -0.007 0.000 2.427 49 V HA -0.234 3.886 4.120 0.001 0.000 0.248 49 V C 2.422 178.512 176.094 -0.006 0.000 1.051 49 V CA 1.449 63.742 62.300 -0.012 0.000 1.048 49 V CB -0.577 31.232 31.823 -0.023 0.000 0.666 49 V HN 0.433 nan 8.190 nan 0.000 0.456 50 Q N -0.322 119.481 119.800 0.005 0.000 2.049 50 Q HA -0.007 4.333 4.340 0.001 0.000 0.198 50 Q C 2.252 178.259 176.000 0.011 0.000 0.971 50 Q CA 1.523 57.333 55.803 0.011 0.000 0.833 50 Q CB -0.366 28.389 28.738 0.028 0.000 0.896 50 Q HN 0.542 nan 8.270 nan 0.000 0.434 51 I N 1.355 121.940 120.570 0.026 0.000 2.567 51 I HA -0.245 3.926 4.170 0.001 0.000 0.257 51 I C 2.054 178.168 176.117 -0.006 0.000 1.184 51 I CA 0.739 62.053 61.300 0.023 0.000 1.451 51 I CB -0.345 37.686 38.000 0.052 0.000 1.089 51 I HN 0.320 nan 8.210 nan 0.000 0.441 52 N N 0.957 119.651 118.700 -0.010 0.000 2.459 52 N HA -0.111 4.629 4.740 0.001 0.000 0.181 52 N C 1.845 177.340 175.510 -0.025 0.000 1.046 52 N CA 0.227 53.262 53.050 -0.024 0.000 0.904 52 N CB 0.166 38.641 38.487 -0.020 0.000 0.964 52 N HN 0.316 nan 8.380 nan 0.000 0.444 53 R N -0.137 120.352 120.500 -0.018 0.000 2.152 53 R HA -0.058 4.283 4.340 0.001 0.000 0.232 53 R C 1.722 178.009 176.300 -0.021 0.000 1.117 53 R CA 0.890 56.980 56.100 -0.017 0.000 0.981 53 R CB 0.078 30.370 30.300 -0.014 0.000 0.870 53 R HN 0.153 nan 8.270 nan 0.000 0.451 54 V N -0.084 119.814 119.914 -0.027 0.000 3.125 54 V HA -0.037 4.084 4.120 0.001 0.000 0.249 54 V C 1.752 177.816 176.094 -0.049 0.000 1.113 54 V CA 0.862 63.145 62.300 -0.028 0.000 1.106 54 V CB 0.152 31.956 31.823 -0.032 0.000 0.768 54 V HN 0.192 nan 8.190 nan 0.000 0.468 55 M N -0.675 118.877 119.600 -0.080 0.000 2.486 55 M HA 0.253 4.734 4.480 0.001 0.000 0.264 55 M C 0.528 176.770 176.300 -0.098 0.000 1.125 55 M CA 0.187 55.398 55.300 -0.148 0.000 1.144 55 M CB -0.908 31.602 32.600 -0.150 0.000 1.353 55 M HN 0.393 nan 8.290 nan 0.000 0.466 56 N N 2.307 120.974 118.700 -0.055 0.000 2.671 56 N HA -0.162 4.579 4.740 0.001 0.000 0.261 56 N C -0.870 174.620 175.510 -0.033 0.000 1.053 56 N CA 0.456 53.486 53.050 -0.034 0.000 0.732 56 N CB -1.860 36.614 38.487 -0.022 0.000 0.887 56 N HN 0.406 nan 8.380 nan 0.000 0.546 57 L N 0.677 121.879 121.223 -0.034 0.000 2.399 57 L HA 0.459 4.799 4.340 0.001 0.000 0.266 57 L C -1.369 175.491 176.870 -0.017 0.000 1.114 57 L CA -1.704 53.120 54.840 -0.027 0.000 0.804 57 L CB 0.431 42.473 42.059 -0.027 0.000 1.146 57 L HN -0.034 nan 8.230 nan 0.000 0.451 58 P HA 0.064 nan 4.420 nan 0.000 0.267 58 P C -0.099 177.197 177.300 -0.008 0.000 1.205 58 P CA -0.206 62.890 63.100 -0.008 0.000 0.765 58 P CB 0.934 32.631 31.700 -0.005 0.000 0.828 59 K N 1.843 122.239 120.400 -0.007 0.000 2.097 59 K HA -0.221 4.099 4.320 0.001 0.000 0.214 59 K C 1.295 177.892 176.600 -0.005 0.000 1.052 59 K CA 2.106 58.389 56.287 -0.006 0.000 0.932 59 K CB -0.282 32.215 32.500 -0.006 0.000 0.716 59 K HN 0.512 nan 8.250 nan 0.000 0.455 60 D N 0.138 120.536 120.400 -0.003 0.000 2.178 60 D HA -0.164 4.476 4.640 0.001 0.000 0.202 60 D C 1.958 178.258 176.300 -0.001 0.000 0.974 60 D CA 0.993 54.992 54.000 -0.002 0.000 0.841 60 D CB -0.071 40.728 40.800 -0.002 0.000 0.953 60 D HN 0.332 nan 8.370 nan 0.000 0.478 61 Q N 0.046 119.845 119.800 -0.002 0.000 2.079 61 Q HA -0.117 4.224 4.340 0.001 0.000 0.200 61 Q C 2.174 178.173 176.000 -0.002 0.000 0.974 61 Q CA 0.625 56.428 55.803 -0.001 0.000 0.840 61 Q CB -0.081 28.656 28.738 -0.002 0.000 0.898 61 Q HN 0.127 nan 8.270 nan 0.000 0.430 62 L N 0.299 121.519 121.223 -0.005 0.000 2.131 62 L HA -0.090 4.250 4.340 0.001 0.000 0.210 62 L C 2.079 178.947 176.870 -0.003 0.000 1.092 62 L CA 1.949 56.785 54.840 -0.006 0.000 0.759 62 L CB -0.591 41.462 42.059 -0.009 0.000 0.903 62 L HN 0.263 nan 8.230 nan 0.000 0.435 63 A N -0.489 122.331 122.820 -0.001 0.000 1.898 63 A HA -0.140 4.180 4.320 0.001 0.000 0.216 63 A C 2.244 179.832 177.584 0.006 0.000 1.181 63 A CA 1.871 53.909 52.037 0.003 0.000 0.620 63 A CB -0.719 18.283 19.000 0.003 0.000 0.819 63 A HN 0.471 nan 8.150 nan 0.000 0.442 64 I N -0.696 119.876 120.570 0.004 0.000 2.163 64 I HA -0.205 3.965 4.170 0.001 0.000 0.240 64 I C 2.384 178.506 176.117 0.009 0.000 1.081 64 I CA 1.071 62.374 61.300 0.005 0.000 1.353 64 I CB -0.354 37.648 38.000 0.003 0.000 1.054 64 I HN 0.143 nan 8.210 nan 0.000 0.407 65 V N 0.108 120.027 119.914 0.008 0.000 2.324 65 V HA -0.365 3.756 4.120 0.001 0.000 0.250 65 V C 2.644 178.744 176.094 0.011 0.000 1.060 65 V CA 2.371 64.678 62.300 0.012 0.000 1.042 65 V CB -0.610 31.216 31.823 0.005 0.000 0.650 65 V HN 0.488 nan 8.190 nan 0.000 0.450 66 S N -0.921 114.783 115.700 0.007 0.000 2.353 66 S HA -0.308 4.162 4.470 0.001 0.000 0.222 66 S C 2.026 176.638 174.600 0.021 0.000 1.035 66 S CA 2.221 60.425 58.200 0.007 0.000 1.025 66 S CB -0.243 62.960 63.200 0.005 0.000 0.902 66 S HN 0.722 nan 8.310 nan 0.000 0.440 67 Q N 0.213 120.027 119.800 0.024 0.000 2.135 67 Q HA -0.033 4.308 4.340 0.001 0.000 0.204 67 Q C 2.184 178.210 176.000 0.043 0.000 0.981 67 Q CA 1.728 57.553 55.803 0.036 0.000 0.856 67 Q CB -0.293 28.459 28.738 0.024 0.000 0.902 67 Q HN 0.591 nan 8.270 nan 0.000 0.425 68 I N -0.281 120.310 120.570 0.036 0.000 2.226 68 I HA -0.262 3.908 4.170 0.001 0.000 0.245 68 I C 2.028 178.184 176.117 0.065 0.000 1.100 68 I CA 0.886 62.218 61.300 0.054 0.000 1.374 68 I CB -0.150 37.887 38.000 0.063 0.000 1.057 68 I HN 0.067 nan 8.210 nan 0.000 0.413 69 V N 0.370 120.307 119.914 0.039 0.000 2.515 69 V HA -0.198 3.923 4.120 0.001 0.000 0.250 69 V C 2.426 178.561 176.094 0.067 0.000 1.058 69 V CA 1.510 63.819 62.300 0.016 0.000 1.064 69 V CB -0.564 31.236 31.823 -0.038 0.000 0.675 69 V HN 0.376 nan 8.190 nan 0.000 0.461 70 E N 0.067 120.322 120.200 0.092 0.000 2.072 70 E HA -0.096 4.254 4.350 0.001 0.000 0.190 70 E C 2.241 178.976 176.600 0.226 0.000 0.982 70 E CA 0.932 57.426 56.400 0.157 0.000 0.803 70 E CB -0.286 29.502 29.700 0.146 0.000 0.755 70 E HN 0.485 nan 8.360 nan 0.000 0.453 71 L N 0.402 121.738 121.223 0.187 0.000 1.970 71 L HA -0.203 4.137 4.340 0.001 0.000 0.212 71 L C 2.630 179.623 176.870 0.204 0.000 1.071 71 L CA 1.111 56.061 54.840 0.183 0.000 0.751 71 L CB -0.585 41.499 42.059 0.042 0.000 0.889 71 L HN 0.129 nan 8.230 nan 0.000 0.432 72 L N -1.223 120.085 121.223 0.142 0.000 2.017 72 L HA -0.276 4.064 4.340 0.001 0.000 0.208 72 L C 2.697 179.641 176.870 0.123 0.000 1.073 72 L CA 1.386 56.284 54.840 0.096 0.000 0.745 72 L CB -0.823 41.217 42.059 -0.031 0.000 0.894 72 L HN 0.332 nan 8.230 nan 0.000 0.432 73 H N 0.687 119.767 119.070 0.017 0.000 2.253 73 H HA -0.166 4.391 4.556 0.001 0.000 0.296 73 H C 2.176 177.542 175.328 0.064 0.000 1.074 73 H CA 2.104 58.149 56.048 -0.004 0.000 1.263 73 H CB -0.162 29.571 29.762 -0.048 0.000 1.363 73 H HN 0.169 nan 8.280 nan 0.000 0.489 74 N N -0.015 118.667 118.700 -0.031 0.000 2.094 74 N HA -0.138 4.603 4.740 0.001 0.000 0.191 74 N C 2.044 177.581 175.510 0.046 0.000 1.023 74 N CA 1.555 54.556 53.050 -0.083 0.000 0.857 74 N CB -0.427 38.033 38.487 -0.044 0.000 1.013 74 N HN 0.357 nan 8.380 nan 0.000 0.426 75 S N 0.176 116.010 115.700 0.223 0.000 2.423 75 S HA -0.082 4.389 4.470 0.001 0.000 0.231 75 S C 2.153 176.863 174.600 0.183 0.000 1.014 75 S CA 1.076 59.412 58.200 0.228 0.000 0.965 75 S CB -0.211 63.151 63.200 0.270 0.000 0.785 75 S HN 0.582 nan 8.310 nan 0.000 0.495 76 S N 2.034 117.834 115.700 0.167 0.000 2.406 76 S HA 0.084 4.555 4.470 0.001 0.000 0.228 76 S C 1.774 176.390 174.600 0.026 0.000 1.020 76 S CA 0.534 58.801 58.200 0.113 0.000 0.965 76 S CB -0.594 62.624 63.200 0.029 0.000 0.798 76 S HN 0.418 nan 8.310 nan 0.000 0.488 77 L N 0.688 121.880 121.223 -0.051 0.000 2.072 77 L HA 0.026 4.367 4.340 0.001 0.000 0.205 77 L C 2.629 179.509 176.870 0.017 0.000 1.079 77 L CA 0.968 55.777 54.840 -0.052 0.000 0.752 77 L CB -0.708 41.266 42.059 -0.140 0.000 0.906 77 L HN 0.324 nan 8.230 nan 0.000 0.436 78 L N -0.232 121.012 121.223 0.036 0.000 2.013 78 L HA -0.276 4.064 4.340 0.001 0.000 0.212 78 L C 2.496 179.401 176.870 0.058 0.000 1.073 78 L CA 1.589 56.474 54.840 0.076 0.000 0.753 78 L CB -0.423 41.687 42.059 0.084 0.000 0.890 78 L HN 0.213 nan 8.230 nan 0.000 0.432 79 I N -0.319 120.274 120.570 0.039 0.000 2.286 79 I HA -0.264 3.907 4.170 0.001 0.000 0.245 79 I C 2.192 178.313 176.117 0.008 0.000 1.104 79 I CA 1.404 62.717 61.300 0.021 0.000 1.397 79 I CB -0.215 37.820 38.000 0.057 0.000 1.072 79 I HN 0.248 nan 8.210 nan 0.000 0.417 80 D N 0.752 121.166 120.400 0.022 0.000 2.123 80 D HA -0.244 4.396 4.640 0.001 0.000 0.196 80 D C 1.733 178.039 176.300 0.011 0.000 0.992 80 D CA 1.482 55.492 54.000 0.016 0.000 0.833 80 D CB 0.072 40.887 40.800 0.025 0.000 0.954 80 D HN 0.229 nan 8.370 nan 0.000 0.455 81 D N -0.168 120.250 120.400 0.031 0.000 2.144 81 D HA -0.118 4.522 4.640 0.001 0.000 0.199 81 D C 2.237 178.508 176.300 -0.048 0.000 0.984 81 D CA 0.633 54.674 54.000 0.068 0.000 0.834 81 D CB -0.107 40.796 40.800 0.172 0.000 0.955 81 D HN 0.419 nan 8.370 nan 0.000 0.465 82 I N 1.158 121.590 120.570 -0.230 0.000 2.202 82 I HA -0.213 3.958 4.170 0.001 0.000 0.242 82 I C 2.195 178.178 176.117 -0.223 0.000 1.091 82 I CA 1.061 62.057 61.300 -0.506 0.000 1.368 82 I CB -0.203 37.587 38.000 -0.349 0.000 1.058 82 I HN -0.079 nan 8.210 nan 0.000 0.410 83 E N 0.523 120.659 120.200 -0.107 0.000 2.265 83 E HA -0.210 4.141 4.350 0.001 0.000 0.196 83 E C 0.624 177.205 176.600 -0.032 0.000 0.996 83 E CA 1.005 57.374 56.400 -0.051 0.000 0.832 83 E CB -0.005 29.686 29.700 -0.015 0.000 0.756 83 E HN 0.495 nan 8.360 nan 0.000 0.491 84 D N -0.286 120.100 120.400 -0.025 0.000 2.431 84 D HA 0.003 4.643 4.640 0.001 0.000 0.213 84 D C -0.067 176.234 176.300 0.002 0.000 1.130 84 D CA -0.075 53.925 54.000 -0.001 0.000 0.834 84 D CB 0.128 40.939 40.800 0.019 0.000 0.985 84 D HN -0.028 nan 8.370 nan 0.000 0.504 85 N N 0.890 119.583 118.700 -0.012 0.000 2.721 85 N HA -0.232 4.508 4.740 0.001 0.000 0.249 85 N C -0.630 174.927 175.510 0.079 0.000 1.072 85 N CA 0.690 53.760 53.050 0.032 0.000 0.710 85 N CB -1.093 37.400 38.487 0.009 0.000 0.993 85 N HN 0.253 nan 8.380 nan 0.000 0.547 86 A N 0.517 123.403 122.820 0.110 0.000 2.409 86 A HA 0.415 4.735 4.320 0.001 0.000 0.267 86 A C -0.612 177.008 177.584 0.060 0.000 1.127 86 A CA -0.574 51.504 52.037 0.068 0.000 0.795 86 A CB 0.599 19.636 19.000 0.062 0.000 1.061 86 A HN 0.325 nan 8.150 nan 0.000 0.502 87 P HA 0.076 nan 4.420 nan 0.000 0.226 87 P C -0.047 177.175 177.300 -0.130 0.000 1.161 87 P CA 0.783 63.816 63.100 -0.110 0.000 0.804 87 P CB 0.279 31.896 31.700 -0.138 0.000 0.829 88 L N -0.548 120.599 121.223 -0.126 0.000 2.401 88 L HA 0.587 4.927 4.340 0.001 0.000 0.266 88 L C -0.105 176.744 176.870 -0.035 0.000 0.991 88 L CA -1.068 53.713 54.840 -0.098 0.000 0.818 88 L CB 2.632 44.586 42.059 -0.175 0.000 1.321 88 L HN -0.288 nan 8.230 nan 0.000 0.413 89 R N 2.359 122.863 120.500 0.006 0.000 2.473 89 R HA 0.481 4.821 4.340 0.001 0.000 0.303 89 R C -0.612 175.710 176.300 0.036 0.000 1.002 89 R CA -0.785 55.334 56.100 0.031 0.000 0.884 89 R CB 0.730 31.058 30.300 0.047 0.000 1.173 89 R HN 0.430 nan 8.270 nan 0.000 0.464 90 R N 3.609 124.137 120.500 0.045 0.000 3.251 90 R HA -0.197 4.143 4.340 0.001 0.000 0.249 90 R C 0.889 177.218 176.300 0.048 0.000 0.949 90 R CA 1.579 57.709 56.100 0.051 0.000 0.645 90 R CB -1.846 28.480 30.300 0.044 0.000 1.065 90 R HN 1.287 nan 8.270 nan 0.000 0.452 91 G N -1.624 107.212 108.800 0.059 0.000 2.640 91 G HA2 -0.439 3.522 3.960 0.001 0.000 0.226 91 G HA3 -0.439 3.522 3.960 0.001 0.000 0.226 91 G C 0.164 175.091 174.900 0.046 0.000 1.222 91 G CA 0.590 45.728 45.100 0.064 0.000 0.729 91 G HN 0.821 nan 8.290 nan 0.000 0.516 92 Q N 0.696 120.519 119.800 0.039 0.000 2.237 92 Q HA 0.663 5.003 4.340 0.001 0.000 0.219 92 Q C -0.423 175.612 176.000 0.058 0.000 0.999 92 Q CA -0.024 55.811 55.803 0.052 0.000 0.959 92 Q CB 0.639 29.410 28.738 0.055 0.000 1.173 92 Q HN 0.145 nan 8.270 nan 0.000 0.527 93 T N 2.475 117.069 114.554 0.067 0.000 2.834 93 T HA 0.130 4.481 4.350 0.001 0.000 0.298 93 T C -0.158 174.558 174.700 0.026 0.000 0.966 93 T CA 0.023 62.121 62.100 -0.003 0.000 1.141 93 T CB 0.335 69.165 68.868 -0.063 0.000 0.905 93 T HN 0.701 nan 8.240 nan 0.000 0.535 94 T N 2.063 116.577 114.554 -0.066 0.000 2.906 94 T HA 0.022 4.372 4.350 0.001 0.000 0.320 94 T C 1.608 176.214 174.700 -0.157 0.000 1.088 94 T CA -0.603 61.460 62.100 -0.061 0.000 1.120 94 T CB 0.436 69.229 68.868 -0.125 0.000 1.000 94 T HN 0.434 nan 8.240 nan 0.000 0.550 95 S N 1.391 117.090 115.700 -0.001 0.000 2.382 95 S HA -0.157 4.314 4.470 0.001 0.000 0.228 95 S C 1.774 176.420 174.600 0.076 0.000 1.027 95 S CA 1.583 59.809 58.200 0.043 0.000 0.991 95 S CB -0.748 62.591 63.200 0.230 0.000 0.823 95 S HN 1.063 nan 8.310 nan 0.000 0.469 96 H N 0.691 119.796 119.070 0.057 0.000 2.491 96 H HA 0.172 4.729 4.556 0.001 0.000 0.290 96 H C 1.572 176.893 175.328 -0.011 0.000 1.050 96 H CA 0.897 56.971 56.048 0.044 0.000 1.309 96 H CB -0.437 29.344 29.762 0.031 0.000 1.392 96 H HN 0.293 nan 8.280 nan 0.000 0.554 97 L N -0.262 120.711 121.223 -0.416 0.000 2.509 97 L HA 0.117 4.457 4.340 0.001 0.000 0.222 97 L C 1.661 178.376 176.870 -0.257 0.000 1.123 97 L CA 0.346 55.008 54.840 -0.296 0.000 0.856 97 L CB 0.040 41.894 42.059 -0.343 0.000 0.985 97 L HN 0.354 nan 8.230 nan 0.000 0.456 98 I N -1.838 118.528 120.570 -0.341 0.000 2.685 98 I HA -0.074 4.097 4.170 0.001 0.000 0.251 98 I C 1.468 177.199 176.117 -0.643 0.000 1.102 98 I CA 0.888 61.851 61.300 -0.562 0.000 1.442 98 I CB 0.089 37.563 38.000 -0.877 0.000 1.194 98 I HN 0.013 nan 8.210 nan 0.000 0.448 99 F N 1.066 120.954 119.950 -0.102 0.000 2.749 99 F HA 0.444 4.972 4.527 0.002 0.000 0.300 99 F C 1.143 176.939 175.800 -0.008 0.000 1.103 99 F CA 0.233 58.208 58.000 -0.042 0.000 1.342 99 F CB -0.000 38.986 39.000 -0.024 0.000 1.098 99 F HN 0.092 nan 8.300 nan 0.000 0.586 100 G N 0.093 108.962 108.800 0.115 0.000 2.663 100 G HA2 -0.132 3.828 3.960 0.001 0.000 0.686 100 G HA3 -0.132 3.828 3.960 0.001 0.000 0.686 100 G C 0.297 175.285 174.900 0.147 0.000 1.246 100 G CA -0.639 44.525 45.100 0.106 0.000 0.795 100 G HN -0.120 nan 8.290 nan 0.000 0.627 101 V N 2.080 122.065 119.914 0.119 0.000 2.295 101 V HA -0.104 4.016 4.120 0.001 0.000 0.246 101 V C 0.620 176.751 176.094 0.062 0.000 1.049 101 V CA 2.913 65.264 62.300 0.085 0.000 1.024 101 V CB -1.204 30.637 31.823 0.030 0.000 0.648 101 V HN 0.648 nan 8.190 nan 0.000 0.447 102 P HA -0.133 nan 4.420 nan 0.000 0.212 102 P C 2.064 179.393 177.300 0.048 0.000 1.178 102 P CA 2.071 65.197 63.100 0.042 0.000 0.915 102 P CB -0.157 31.566 31.700 0.038 0.000 0.788 103 S N -1.086 114.654 115.700 0.068 0.000 2.383 103 S HA -0.157 4.313 4.470 0.001 0.000 0.229 103 S C 1.951 176.587 174.600 0.060 0.000 1.030 103 S CA 1.953 60.192 58.200 0.064 0.000 1.002 103 S CB -1.524 61.733 63.200 0.095 0.000 0.829 103 S HN 0.296 nan 8.310 nan 0.000 0.467 104 T N 2.505 117.113 114.554 0.091 0.000 2.708 104 T HA 0.017 4.368 4.350 0.001 0.000 0.266 104 T C 1.750 176.478 174.700 0.046 0.000 1.037 104 T CA 1.112 63.266 62.100 0.090 0.000 1.146 104 T CB -0.405 68.554 68.868 0.152 0.000 0.865 104 T HN 0.305 nan 8.240 nan 0.000 0.435 105 I N 1.654 122.241 120.570 0.028 0.000 2.179 105 I HA -0.208 3.963 4.170 0.001 0.000 0.242 105 I C 2.738 178.847 176.117 -0.013 0.000 1.088 105 I CA 1.156 62.454 61.300 -0.002 0.000 1.357 105 I CB -0.384 37.617 38.000 0.002 0.000 1.051 105 I HN 0.316 nan 8.210 nan 0.000 0.409 106 N N 0.315 119.021 118.700 0.010 0.000 2.188 106 N HA -0.159 4.582 4.740 0.001 0.000 0.184 106 N C 1.739 177.274 175.510 0.042 0.000 1.018 106 N CA 1.920 54.980 53.050 0.017 0.000 0.858 106 N CB 0.069 38.561 38.487 0.009 0.000 0.989 106 N HN 0.271 nan 8.380 nan 0.000 0.426 107 T N 0.745 115.326 114.554 0.045 0.000 2.737 107 T HA 0.011 4.362 4.350 0.001 0.000 0.265 107 T C 1.973 176.722 174.700 0.082 0.000 1.038 107 T CA 1.296 63.455 62.100 0.098 0.000 1.144 107 T CB -0.375 68.536 68.868 0.071 0.000 0.866 107 T HN 0.418 nan 8.240 nan 0.000 0.434 108 A N 1.984 124.803 122.820 -0.003 0.000 1.902 108 A HA -0.142 4.179 4.320 0.001 0.000 0.217 108 A C 2.125 179.459 177.584 -0.417 0.000 1.181 108 A CA 1.798 53.759 52.037 -0.127 0.000 0.623 108 A CB -0.847 18.072 19.000 -0.135 0.000 0.818 108 A HN 0.616 nan 8.150 nan 0.000 0.443 109 N N -1.971 116.521 118.700 -0.346 0.000 2.188 109 N HA -0.177 4.563 4.740 0.001 0.000 0.184 109 N C 1.723 177.266 175.510 0.055 0.000 1.018 109 N CA 1.355 54.192 53.050 -0.354 0.000 0.858 109 N CB -0.281 38.181 38.487 -0.041 0.000 0.989 109 N HN 0.637 nan 8.380 nan 0.000 0.426 110 Y N 1.603 121.899 120.300 -0.006 0.000 2.224 110 Y HA -0.129 4.421 4.550 0.001 0.000 0.289 110 Y C 2.062 177.996 175.900 0.057 0.000 1.146 110 Y CA 1.326 59.466 58.100 0.067 0.000 1.182 110 Y CB -0.111 38.335 38.460 -0.023 0.000 0.983 110 Y HN 0.004 nan 8.280 nan 0.000 0.524 111 M N -0.796 118.711 119.600 -0.156 0.000 2.229 111 M HA -0.215 4.266 4.480 0.001 0.000 0.264 111 M C 2.040 178.304 176.300 -0.059 0.000 1.063 111 M CA 1.145 56.289 55.300 -0.259 0.000 1.114 111 M CB -1.668 30.793 32.600 -0.233 0.000 1.387 111 M HN 0.466 nan 8.290 nan 0.000 0.420 112 Y N -0.869 119.338 120.300 -0.154 0.000 2.128 112 Y HA -0.287 4.263 4.550 0.001 0.000 0.284 112 Y C 2.196 177.897 175.900 -0.332 0.000 1.154 112 Y CA 0.894 58.838 58.100 -0.260 0.000 1.149 112 Y CB -0.490 37.681 38.460 -0.482 0.000 0.976 112 Y HN 0.086 nan 8.280 nan 0.000 0.505 113 F N -0.763 119.275 119.950 0.145 0.000 2.456 113 F HA -0.084 4.443 4.527 0.001 0.000 0.298 113 F C 2.211 177.942 175.800 -0.115 0.000 1.104 113 F CA 0.400 58.415 58.000 0.026 0.000 1.435 113 F CB -0.210 38.797 39.000 0.011 0.000 1.078 113 F HN -0.122 nan 8.300 nan 0.000 0.546 114 R N 0.569 121.000 120.500 -0.114 0.000 2.066 114 R HA -0.020 4.321 4.340 0.001 0.000 0.232 114 R C 2.440 178.663 176.300 -0.128 0.000 1.131 114 R CA 1.218 57.184 56.100 -0.224 0.000 0.955 114 R CB -1.253 28.794 30.300 -0.421 0.000 0.851 114 R HN 0.294 nan 8.270 nan 0.000 0.432 115 A N 1.258 124.031 122.820 -0.077 0.000 1.940 115 A HA -0.153 4.167 4.320 0.001 0.000 0.219 115 A C 2.191 179.685 177.584 -0.150 0.000 1.176 115 A CA 1.557 53.580 52.037 -0.024 0.000 0.631 115 A CB -0.489 18.579 19.000 0.114 0.000 0.814 115 A HN 0.309 nan 8.150 nan 0.000 0.446 116 M N -1.134 118.313 119.600 -0.255 0.000 2.296 116 M HA -0.173 4.308 4.480 0.001 0.000 0.265 116 M C 2.204 178.307 176.300 -0.328 0.000 1.064 116 M CA 1.931 56.844 55.300 -0.646 0.000 1.109 116 M CB -0.154 32.193 32.600 -0.422 0.000 1.396 116 M HN 0.600 nan 8.290 nan 0.000 0.430 117 Q N 0.285 119.994 119.800 -0.152 0.000 2.172 117 Q HA -0.074 4.267 4.340 0.001 0.000 0.200 117 Q C 1.963 177.915 176.000 -0.080 0.000 0.964 117 Q CA 0.908 56.660 55.803 -0.084 0.000 0.855 117 Q CB 0.031 28.734 28.738 -0.058 0.000 0.918 117 Q HN 0.574 nan 8.270 nan 0.000 0.444 118 L N -0.240 120.927 121.223 -0.093 0.000 2.083 118 L HA -0.186 4.155 4.340 0.001 0.000 0.209 118 L C 2.230 179.070 176.870 -0.051 0.000 1.083 118 L CA 0.743 55.546 54.840 -0.062 0.000 0.752 118 L CB -0.360 41.669 42.059 -0.051 0.000 0.899 118 L HN 0.168 nan 8.230 nan 0.000 0.433 119 V N -0.278 119.575 119.914 -0.101 0.000 2.469 119 V HA -0.254 3.867 4.120 0.001 0.000 0.251 119 V C 2.286 178.438 176.094 0.097 0.000 1.064 119 V CA 1.973 64.237 62.300 -0.060 0.000 1.066 119 V CB -0.540 31.141 31.823 -0.236 0.000 0.667 119 V HN 0.626 nan 8.190 nan 0.000 0.461 120 S N -0.931 114.843 115.700 0.122 0.000 2.743 120 S HA 0.075 4.545 4.470 0.001 0.000 0.230 120 S C 1.040 175.614 174.600 -0.043 0.000 0.950 120 S CA 0.154 58.426 58.200 0.120 0.000 0.976 120 S CB -0.144 63.047 63.200 -0.016 0.000 0.779 120 S HN 0.736 nan 8.310 nan 0.000 0.487 121 Q N -0.143 119.654 119.800 -0.005 0.000 2.086 121 Q HA 0.415 4.756 4.340 0.001 0.000 0.220 121 Q C 0.846 176.845 176.000 -0.000 0.000 0.792 121 Q CA -0.043 55.747 55.803 -0.023 0.000 1.062 121 Q CB 0.450 29.172 28.738 -0.025 0.000 1.198 121 Q HN 0.483 nan 8.270 nan 0.000 0.466 122 L N -0.567 120.673 121.223 0.029 0.000 2.416 122 L HA 0.216 4.556 4.340 0.001 0.000 0.216 122 L C 0.764 177.657 176.870 0.037 0.000 1.098 122 L CA 0.737 55.598 54.840 0.034 0.000 0.840 122 L CB 0.944 43.032 42.059 0.049 0.000 0.981 122 L HN 0.017 nan 8.230 nan 0.000 0.462 123 T N -2.328 112.252 114.554 0.045 0.000 2.831 123 T HA 0.157 4.507 4.350 0.001 0.000 0.333 123 T C 0.197 174.896 174.700 -0.001 0.000 1.684 123 T CA 0.095 62.216 62.100 0.035 0.000 1.049 123 T CB 1.236 70.145 68.868 0.068 0.000 1.518 123 T HN 0.059 nan 8.240 nan 0.000 0.491 124 T N -0.425 114.115 114.554 -0.023 0.000 3.040 124 T HA 0.379 4.729 4.350 0.001 0.000 0.266 124 T C 0.389 175.072 174.700 -0.029 0.000 1.005 124 T CA -0.279 61.776 62.100 -0.075 0.000 0.906 124 T CB -0.040 68.782 68.868 -0.076 0.000 1.082 124 T HN 0.476 nan 8.240 nan 0.000 0.531 125 K N 2.661 123.074 120.400 0.022 0.000 2.361 125 K HA 0.066 4.386 4.320 0.001 0.000 0.283 125 K C 0.854 177.503 176.600 0.082 0.000 1.078 125 K CA -0.189 56.124 56.287 0.043 0.000 1.041 125 K CB 0.583 33.113 32.500 0.051 0.000 0.932 125 K HN 0.235 nan 8.250 nan 0.000 0.462 126 E N 2.854 123.090 120.200 0.060 0.000 2.108 126 E HA -0.211 4.140 4.350 0.001 0.000 0.203 126 E C -0.878 175.809 176.600 0.145 0.000 1.022 126 E CA 1.759 58.215 56.400 0.092 0.000 0.823 126 E CB -1.127 28.600 29.700 0.044 0.000 0.744 126 E HN 0.547 nan 8.360 nan 0.000 0.456 127 P HA -0.135 nan 4.420 nan 0.000 0.210 127 P C 1.811 179.197 177.300 0.143 0.000 1.191 127 P CA 0.676 63.848 63.100 0.121 0.000 0.917 127 P CB -0.204 31.544 31.700 0.080 0.000 0.778 128 L N -1.197 120.096 121.223 0.116 0.000 2.051 128 L HA -0.231 4.109 4.340 0.001 0.000 0.214 128 L C 2.399 179.352 176.870 0.138 0.000 1.076 128 L CA 1.864 56.768 54.840 0.106 0.000 0.758 128 L CB -1.712 40.400 42.059 0.089 0.000 0.890 128 L HN -0.037 nan 8.230 nan 0.000 0.433 129 Y N -0.665 119.668 120.300 0.055 0.000 2.256 129 Y HA -0.300 4.251 4.550 0.001 0.000 0.288 129 Y C 2.696 178.662 175.900 0.110 0.000 1.155 129 Y CA 2.208 60.340 58.100 0.053 0.000 1.203 129 Y CB -0.586 37.890 38.460 0.026 0.000 0.980 129 Y HN 0.522 nan 8.280 nan 0.000 0.530 130 H N -0.581 118.434 119.070 -0.092 0.000 2.389 130 H HA -0.127 4.429 4.556 0.001 0.000 0.299 130 H C 1.421 176.655 175.328 -0.157 0.000 1.081 130 H CA 0.988 56.935 56.048 -0.169 0.000 1.345 130 H CB 0.191 29.940 29.762 -0.022 0.000 1.393 130 H HN 0.372 nan 8.280 nan 0.000 0.520 131 N N 0.663 119.336 118.700 -0.046 0.000 2.309 131 N HA -0.105 4.636 4.740 0.001 0.000 0.182 131 N C 1.974 177.436 175.510 -0.081 0.000 1.018 131 N CA 0.606 53.601 53.050 -0.092 0.000 0.876 131 N CB -0.088 38.379 38.487 -0.033 0.000 0.972 131 N HN 0.430 nan 8.380 nan 0.000 0.434 132 L N 0.078 121.242 121.223 -0.098 0.000 2.131 132 L HA 0.038 4.378 4.340 0.001 0.000 0.206 132 L C 1.810 178.610 176.870 -0.117 0.000 1.087 132 L CA 0.491 55.281 54.840 -0.084 0.000 0.767 132 L CB -0.155 41.865 42.059 -0.065 0.000 0.917 132 L HN 0.041 nan 8.230 nan 0.000 0.441 133 I N -0.180 120.230 120.570 -0.268 0.000 2.406 133 I HA -0.165 4.006 4.170 0.001 0.000 0.249 133 I C 2.529 178.633 176.117 -0.020 0.000 1.122 133 I CA 1.352 62.537 61.300 -0.192 0.000 1.431 133 I CB -1.264 36.534 38.000 -0.337 0.000 1.087 133 I HN 0.204 nan 8.210 nan 0.000 0.424 134 T N 1.720 116.234 114.554 -0.068 0.000 2.652 134 T HA -0.135 4.215 4.350 0.001 0.000 0.267 134 T C 2.103 176.792 174.700 -0.017 0.000 1.039 134 T CA 1.417 63.480 62.100 -0.061 0.000 1.153 134 T CB -0.280 68.492 68.868 -0.161 0.000 0.863 134 T HN 0.192 nan 8.240 nan 0.000 0.428 135 I N 0.226 120.787 120.570 -0.014 0.000 2.151 135 I HA -0.194 3.976 4.170 0.001 0.000 0.243 135 I C 2.119 178.254 176.117 0.030 0.000 1.080 135 I CA 1.582 62.884 61.300 0.004 0.000 1.339 135 I CB -0.409 37.599 38.000 0.013 0.000 1.039 135 I HN 0.172 nan 8.210 nan 0.000 0.409 136 F N 1.868 121.770 119.950 -0.081 0.000 2.075 136 F HA -0.292 4.236 4.527 0.001 0.000 0.297 136 F C 2.439 178.191 175.800 -0.080 0.000 1.113 136 F CA 2.022 59.973 58.000 -0.083 0.000 1.218 136 F CB -0.389 38.560 39.000 -0.085 0.000 0.984 136 F HN 0.049 nan 8.300 nan 0.000 0.472 137 N N 0.776 119.575 118.700 0.165 0.000 2.069 137 N HA -0.214 4.526 4.740 0.001 0.000 0.191 137 N C 1.792 177.269 175.510 -0.054 0.000 1.031 137 N CA 2.016 55.102 53.050 0.059 0.000 0.852 137 N CB -0.400 38.143 38.487 0.094 0.000 1.018 137 N HN 0.498 nan 8.380 nan 0.000 0.423 138 E N -0.137 120.037 120.200 -0.043 0.000 2.085 138 E HA -0.158 4.192 4.350 0.001 0.000 0.194 138 E C 1.462 178.008 176.600 -0.089 0.000 0.994 138 E CA 0.946 57.313 56.400 -0.056 0.000 0.801 138 E CB 0.004 29.679 29.700 -0.042 0.000 0.743 138 E HN 0.399 nan 8.360 nan 0.000 0.453 139 E N 0.272 120.393 120.200 -0.131 0.000 2.285 139 E HA -0.071 4.279 4.350 0.001 0.000 0.194 139 E C 2.087 178.558 176.600 -0.216 0.000 0.997 139 E CA 0.406 56.712 56.400 -0.158 0.000 0.845 139 E CB 0.060 29.663 29.700 -0.161 0.000 0.782 139 E HN 0.324 nan 8.360 nan 0.000 0.491 140 L N 0.118 121.167 121.223 -0.290 0.000 2.240 140 L HA 0.011 4.352 4.340 0.001 0.000 0.211 140 L C 2.313 179.167 176.870 -0.026 0.000 1.106 140 L CA 0.360 55.043 54.840 -0.262 0.000 0.793 140 L CB -0.095 41.696 42.059 -0.446 0.000 0.927 140 L HN 0.066 nan 8.230 nan 0.000 0.446 141 I N -0.130 120.405 120.570 -0.058 0.000 2.286 141 I HA -0.256 3.914 4.170 0.001 0.000 0.245 141 I C 2.108 178.221 176.117 -0.006 0.000 1.104 141 I CA 0.909 62.199 61.300 -0.016 0.000 1.397 141 I CB -0.171 37.807 38.000 -0.035 0.000 1.072 141 I HN 0.332 nan 8.210 nan 0.000 0.417 142 N N 0.826 119.498 118.700 -0.046 0.000 2.142 142 N HA -0.180 4.561 4.740 0.001 0.000 0.186 142 N C 1.865 177.333 175.510 -0.070 0.000 1.023 142 N CA 1.211 54.229 53.050 -0.053 0.000 0.852 142 N CB -0.542 37.910 38.487 -0.059 0.000 0.998 142 N HN 0.304 nan 8.380 nan 0.000 0.424 143 L N 0.732 121.889 121.223 -0.110 0.000 2.042 143 L HA -0.162 4.178 4.340 0.001 0.000 0.210 143 L C 2.135 178.879 176.870 -0.210 0.000 1.076 143 L CA 1.746 56.478 54.840 -0.179 0.000 0.749 143 L CB -0.437 41.458 42.059 -0.272 0.000 0.893 143 L HN 0.245 nan 8.230 nan 0.000 0.432 144 H N -0.020 118.982 119.070 -0.114 0.000 2.423 144 H HA -0.044 4.512 4.556 0.001 0.000 0.297 144 H C 2.383 177.662 175.328 -0.081 0.000 1.075 144 H CA 1.575 57.573 56.048 -0.083 0.000 1.342 144 H CB 0.093 29.811 29.762 -0.073 0.000 1.395 144 H HN 0.446 nan 8.280 nan 0.000 0.530 145 R N -0.097 120.412 120.500 0.014 0.000 2.075 145 R HA -0.069 4.271 4.340 0.001 0.000 0.232 145 R C 2.660 178.895 176.300 -0.109 0.000 1.126 145 R CA 0.945 57.016 56.100 -0.048 0.000 0.963 145 R CB -0.335 29.932 30.300 -0.054 0.000 0.858 145 R HN 0.245 nan 8.270 nan 0.000 0.435 146 G N 0.585 109.318 108.800 -0.111 0.000 2.433 146 G HA2 -0.340 3.620 3.960 0.001 0.000 0.216 146 G HA3 -0.340 3.620 3.960 0.001 0.000 0.216 146 G C 1.353 176.156 174.900 -0.162 0.000 1.186 146 G CA 0.698 45.710 45.100 -0.147 0.000 0.779 146 G HN 0.231 nan 8.290 nan 0.000 0.543 147 Q N 0.761 120.487 119.800 -0.124 0.000 2.077 147 Q HA -0.011 4.329 4.340 0.001 0.000 0.206 147 Q C 2.538 178.489 176.000 -0.081 0.000 0.989 147 Q CA 2.331 58.076 55.803 -0.097 0.000 0.853 147 Q CB -1.087 27.585 28.738 -0.111 0.000 0.907 147 Q HN 0.325 nan 8.270 nan 0.000 0.418 148 G N 0.052 108.812 108.800 -0.067 0.000 2.432 148 G HA2 -0.219 3.741 3.960 0.001 0.000 0.219 148 G HA3 -0.219 3.741 3.960 0.001 0.000 0.219 148 G C 1.283 176.110 174.900 -0.121 0.000 1.135 148 G CA 0.856 45.931 45.100 -0.042 0.000 0.767 148 G HN 0.394 nan 8.290 nan 0.000 0.550 149 L N 0.597 121.643 121.223 -0.296 0.000 2.156 149 L HA 0.126 4.466 4.340 0.001 0.000 0.208 149 L C 2.152 178.557 176.870 -0.775 0.000 1.095 149 L CA 1.856 56.308 54.840 -0.647 0.000 0.770 149 L CB -0.363 41.213 42.059 -0.804 0.000 0.914 149 L HN 0.193 nan 8.230 nan 0.000 0.439 150 D N -0.800 119.356 120.400 -0.407 0.000 2.117 150 D HA -0.165 4.475 4.640 0.001 0.000 0.198 150 D C 2.232 178.551 176.300 0.032 0.000 0.982 150 D CA 1.335 55.260 54.000 -0.124 0.000 0.828 150 D CB 0.013 40.788 40.800 -0.041 0.000 0.967 150 D HN 0.385 nan 8.370 nan 0.000 0.464 151 I N -0.427 120.151 120.570 0.012 0.000 2.252 151 I HA -0.245 3.925 4.170 0.001 0.000 0.245 151 I C 2.005 178.205 176.117 0.138 0.000 1.102 151 I CA 0.839 62.181 61.300 0.070 0.000 1.385 151 I CB -0.354 37.678 38.000 0.053 0.000 1.064 151 I HN 0.124 nan 8.210 nan 0.000 0.414 152 Y N 0.988 121.306 120.300 0.029 0.000 2.097 152 Y HA -0.316 4.235 4.550 0.001 0.000 0.282 152 Y C 2.373 178.469 175.900 0.327 0.000 1.152 152 Y CA 1.864 60.064 58.100 0.167 0.000 1.136 152 Y CB -0.243 38.177 38.460 -0.067 0.000 0.975 152 Y HN 0.106 nan 8.280 nan 0.000 0.498 153 W N 0.793 122.333 121.300 0.401 0.000 2.338 153 W HA -0.204 4.456 4.660 0.000 0.000 0.304 153 W C 2.739 179.357 176.519 0.165 0.000 1.212 153 W CA 1.762 59.278 57.345 0.285 0.000 1.264 153 W CB -1.144 28.434 29.460 0.195 0.000 1.142 153 W HN 0.179 nan 8.180 nan 0.000 0.512 154 R N 0.466 121.174 120.500 0.346 0.000 2.073 154 R HA -0.127 4.213 4.340 0.001 0.000 0.229 154 R C 1.272 177.622 176.300 0.083 0.000 1.120 154 R CA 1.891 58.102 56.100 0.184 0.000 0.967 154 R CB -0.402 29.979 30.300 0.135 0.000 0.862 154 R HN -0.074 nan 8.270 nan 0.000 0.436 155 D N -0.770 119.652 120.400 0.036 0.000 2.347 155 D HA -0.032 4.608 4.640 0.001 0.000 0.213 155 D C 0.635 176.742 176.300 -0.322 0.000 0.985 155 D CA 0.710 54.626 54.000 -0.140 0.000 0.879 155 D CB 0.156 40.841 40.800 -0.192 0.000 0.919 155 D HN 0.218 nan 8.370 nan 0.000 0.526 156 F N -0.022 119.833 119.950 -0.158 0.000 2.678 156 F HA 0.209 4.737 4.527 0.001 0.000 0.305 156 F C 0.626 176.415 175.800 -0.019 0.000 1.090 156 F CA -0.651 57.252 58.000 -0.162 0.000 1.272 156 F CB 0.351 39.127 39.000 -0.373 0.000 1.060 156 F HN -0.157 nan 8.300 nan 0.000 0.576 157 L N 3.748 125.054 121.223 0.139 0.000 2.514 157 L HA 0.074 4.415 4.340 0.001 0.000 0.280 157 L C -1.543 175.359 176.870 0.053 0.000 1.223 157 L CA -0.816 54.085 54.840 0.102 0.000 0.864 157 L CB 0.193 42.291 42.059 0.065 0.000 1.118 157 L HN -0.121 nan 8.230 nan 0.000 0.494 158 P HA 0.040 nan 4.420 nan 0.000 0.249 158 P C 0.491 177.849 177.300 0.098 0.000 1.583 158 P CA -0.069 63.069 63.100 0.063 0.000 0.988 158 P CB 0.233 31.956 31.700 0.037 0.000 1.530 159 E N 0.918 121.209 120.200 0.151 0.000 2.058 159 E HA -0.106 4.244 4.350 0.001 0.000 0.194 159 E C 0.071 176.758 176.600 0.144 0.000 0.997 159 E CA 0.957 57.459 56.400 0.170 0.000 0.801 159 E CB -0.011 29.846 29.700 0.261 0.000 0.746 159 E HN 0.289 nan 8.360 nan 0.000 0.450 160 I N 1.386 122.059 120.570 0.170 0.000 2.447 160 I HA 0.285 4.456 4.170 0.001 0.000 0.287 160 I C -0.772 175.319 176.117 -0.044 0.000 1.023 160 I CA -0.629 60.725 61.300 0.090 0.000 1.083 160 I CB 1.965 40.085 38.000 0.200 0.000 1.245 160 I HN 0.029 nan 8.210 nan 0.000 0.434 161 I N 8.857 129.366 120.570 -0.101 0.000 2.307 161 I HA 0.268 4.438 4.170 0.001 0.000 0.287 161 I C -1.837 174.091 176.117 -0.315 0.000 1.054 161 I CA -1.719 59.479 61.300 -0.171 0.000 1.218 161 I CB 1.045 39.009 38.000 -0.061 0.000 1.398 161 I HN 0.318 nan 8.210 nan 0.000 0.475 162 P HA 0.066 nan 4.420 nan 0.000 0.269 162 P C -0.146 176.918 177.300 -0.394 0.000 1.215 162 P CA -0.127 62.529 63.100 -0.740 0.000 0.780 162 P CB 0.586 31.363 31.700 -1.539 0.000 0.898 163 T N -1.702 112.685 114.554 -0.277 0.000 2.862 163 T HA 0.144 4.494 4.350 0.001 0.000 0.276 163 T C 1.311 175.931 174.700 -0.133 0.000 0.974 163 T CA -0.412 61.584 62.100 -0.173 0.000 0.966 163 T CB 0.876 69.687 68.868 -0.096 0.000 1.072 163 T HN 0.464 nan 8.240 nan 0.000 0.538 164 Q N -0.057 119.671 119.800 -0.119 0.000 2.020 164 Q HA -0.185 4.156 4.340 0.001 0.000 0.202 164 Q C 2.259 178.320 176.000 0.102 0.000 0.982 164 Q CA 1.987 57.737 55.803 -0.088 0.000 0.838 164 Q CB -0.214 28.468 28.738 -0.093 0.000 0.899 164 Q HN 0.909 nan 8.270 nan 0.000 0.423 165 E N -0.037 120.220 120.200 0.095 0.000 2.049 165 E HA -0.273 4.077 4.350 0.001 0.000 0.198 165 E C 2.018 178.715 176.600 0.161 0.000 1.007 165 E CA 1.725 58.206 56.400 0.135 0.000 0.809 165 E CB -0.178 29.578 29.700 0.094 0.000 0.749 165 E HN 0.418 nan 8.360 nan 0.000 0.450 166 M N -0.320 119.352 119.600 0.121 0.000 2.073 166 M HA -0.218 4.262 4.480 0.001 0.000 0.258 166 M C 2.350 178.860 176.300 0.350 0.000 1.070 166 M CA 2.048 57.466 55.300 0.197 0.000 1.103 166 M CB -0.571 32.060 32.600 0.052 0.000 1.321 166 M HN 0.303 nan 8.290 nan 0.000 0.405 167 Y N 1.056 121.431 120.300 0.127 0.000 2.207 167 Y HA -0.252 4.298 4.550 0.000 0.000 0.287 167 Y C 1.850 177.906 175.900 0.260 0.000 1.156 167 Y CA 1.663 59.910 58.100 0.245 0.000 1.182 167 Y CB -0.159 38.353 38.460 0.087 0.000 0.979 167 Y HN 0.122 nan 8.280 nan 0.000 0.521 168 L N 0.030 121.484 121.223 0.386 0.000 2.109 168 L HA -0.210 4.130 4.340 0.001 0.000 0.207 168 L C 2.100 179.048 176.870 0.130 0.000 1.086 168 L CA 1.103 56.109 54.840 0.277 0.000 0.760 168 L CB -0.641 41.607 42.059 0.316 0.000 0.910 168 L HN 0.261 nan 8.230 nan 0.000 0.437 169 N N -0.103 118.680 118.700 0.138 0.000 2.244 169 N HA -0.184 4.557 4.740 0.001 0.000 0.183 169 N C 1.840 177.371 175.510 0.035 0.000 1.016 169 N CA 1.118 54.219 53.050 0.085 0.000 0.866 169 N CB -0.212 38.332 38.487 0.096 0.000 0.980 169 N HN 0.264 nan 8.380 nan 0.000 0.430 170 M N 0.800 120.427 119.600 0.045 0.000 2.159 170 M HA -0.058 4.422 4.480 0.001 0.000 0.263 170 M C 1.610 177.839 176.300 -0.118 0.000 1.063 170 M CA 1.050 56.308 55.300 -0.070 0.000 1.110 170 M CB -0.349 32.211 32.600 -0.068 0.000 1.374 170 M HN -0.134 nan 8.290 nan 0.000 0.411 171 V N 0.824 120.649 119.914 -0.149 0.000 2.358 171 V HA -0.292 3.828 4.120 0.001 0.000 0.246 171 V C 2.709 178.782 176.094 -0.034 0.000 1.047 171 V CA 1.300 63.526 62.300 -0.124 0.000 1.035 171 V CB -0.553 31.194 31.823 -0.126 0.000 0.658 171 V HN 0.446 nan 8.190 nan 0.000 0.452 172 M N -0.215 119.376 119.600 -0.015 0.000 2.088 172 M HA -0.210 4.270 4.480 0.001 0.000 0.256 172 M C 2.128 178.420 176.300 -0.015 0.000 1.071 172 M CA 1.909 57.205 55.300 -0.008 0.000 1.097 172 M CB -1.439 31.162 32.600 0.002 0.000 1.315 172 M HN 0.441 nan 8.290 nan 0.000 0.406 173 N N 0.179 118.861 118.700 -0.031 0.000 2.047 173 N HA -0.133 4.607 4.740 0.001 0.000 0.193 173 N C 1.641 177.119 175.510 -0.052 0.000 1.055 173 N CA 1.105 54.127 53.050 -0.047 0.000 0.847 173 N CB -0.379 38.069 38.487 -0.065 0.000 1.038 173 N HN 0.333 nan 8.380 nan 0.000 0.427 174 K N 0.441 120.803 120.400 -0.064 0.000 1.980 174 K HA -0.139 4.181 4.320 0.001 0.000 0.229 174 K C 1.934 178.530 176.600 -0.006 0.000 1.026 174 K CA 2.427 58.680 56.287 -0.058 0.000 1.055 174 K CB -0.420 32.045 32.500 -0.058 0.000 0.741 174 K HN 0.122 nan 8.250 nan 0.000 0.448 175 T N -0.276 114.315 114.554 0.061 0.000 2.759 175 T HA -0.123 4.227 4.350 0.001 0.000 0.269 175 T C 1.792 176.659 174.700 0.278 0.000 1.042 175 T CA 1.341 63.550 62.100 0.183 0.000 1.140 175 T CB -0.608 68.426 68.868 0.276 0.000 0.864 175 T HN 0.602 nan 8.240 nan 0.000 0.455 176 G N 0.798 109.695 108.800 0.161 0.000 2.484 176 G HA2 0.087 4.047 3.960 0.001 0.000 0.218 176 G HA3 0.087 4.047 3.960 0.001 0.000 0.218 176 G C 1.646 176.620 174.900 0.123 0.000 1.130 176 G CA 0.695 45.886 45.100 0.153 0.000 0.784 176 G HN 0.566 nan 8.290 nan 0.000 0.543 177 G N 0.964 109.786 108.800 0.037 0.000 2.459 177 G HA2 -0.211 3.749 3.960 0.001 0.000 0.217 177 G HA3 -0.211 3.749 3.960 0.001 0.000 0.217 177 G C 1.699 176.560 174.900 -0.066 0.000 1.183 177 G CA 0.731 45.809 45.100 -0.037 0.000 0.776 177 G HN 0.401 nan 8.290 nan 0.000 0.552 178 L N -0.964 120.197 121.223 -0.104 0.000 2.093 178 L HA 0.064 4.405 4.340 0.001 0.000 0.208 178 L C 2.735 179.489 176.870 -0.194 0.000 1.085 178 L CA 0.803 55.524 54.840 -0.197 0.000 0.755 178 L CB -0.199 41.690 42.059 -0.285 0.000 0.904 178 L HN 0.197 nan 8.230 nan 0.000 0.435 179 F N 0.084 119.964 119.950 -0.116 0.000 2.051 179 F HA -0.232 4.295 4.527 0.000 0.000 0.296 179 F C 2.792 178.544 175.800 -0.079 0.000 1.122 179 F CA 1.549 59.481 58.000 -0.113 0.000 1.201 179 F CB -0.523 38.399 39.000 -0.130 0.000 0.978 179 F HN -0.081 nan 8.300 nan 0.000 0.472 180 R N -0.188 120.395 120.500 0.137 0.000 2.091 180 R HA -0.194 4.146 4.340 0.001 0.000 0.238 180 R C 2.141 178.453 176.300 0.021 0.000 1.136 180 R CA 1.465 57.601 56.100 0.060 0.000 0.959 180 R CB -0.989 29.329 30.300 0.031 0.000 0.856 180 R HN 0.225 nan 8.270 nan 0.000 0.437 181 L N 0.964 122.175 121.223 -0.019 0.000 1.990 181 L HA -0.210 4.131 4.340 0.001 0.000 0.213 181 L C 1.912 178.775 176.870 -0.012 0.000 1.072 181 L CA 2.109 56.925 54.840 -0.040 0.000 0.755 181 L CB -1.179 40.816 42.059 -0.106 0.000 0.889 181 L HN 0.101 nan 8.230 nan 0.000 0.432 182 T N 0.127 114.667 114.554 -0.024 0.000 2.652 182 T HA -0.238 4.113 4.350 0.001 0.000 0.267 182 T C 1.874 176.581 174.700 0.013 0.000 1.039 182 T CA 1.957 64.049 62.100 -0.013 0.000 1.153 182 T CB -0.582 68.261 68.868 -0.041 0.000 0.863 182 T HN 0.366 nan 8.240 nan 0.000 0.428 183 L N 1.017 122.261 121.223 0.035 0.000 1.989 183 L HA -0.119 4.221 4.340 0.001 0.000 0.211 183 L C 2.611 179.501 176.870 0.034 0.000 1.071 183 L CA 1.816 56.685 54.840 0.049 0.000 0.749 183 L CB -0.355 41.754 42.059 0.082 0.000 0.890 183 L HN 0.098 nan 8.230 nan 0.000 0.431 184 R N -0.849 119.671 120.500 0.033 0.000 2.105 184 R HA -0.165 4.175 4.340 0.001 0.000 0.239 184 R C 2.268 178.580 176.300 0.020 0.000 1.135 184 R CA 1.795 57.912 56.100 0.029 0.000 0.967 184 R CB -0.556 29.758 30.300 0.022 0.000 0.861 184 R HN 0.404 nan 8.270 nan 0.000 0.442 185 L N -0.015 121.219 121.223 0.019 0.000 2.027 185 L HA -0.172 4.168 4.340 0.001 0.000 0.206 185 L C 2.575 179.446 176.870 0.001 0.000 1.074 185 L CA 1.311 56.162 54.840 0.018 0.000 0.745 185 L CB -0.345 41.733 42.059 0.031 0.000 0.898 185 L HN 0.244 nan 8.230 nan 0.000 0.433 186 M N -0.655 118.940 119.600 -0.008 0.000 2.080 186 M HA -0.246 4.234 4.480 0.001 0.000 0.260 186 M C 2.159 178.411 176.300 -0.080 0.000 1.068 186 M CA 1.803 57.082 55.300 -0.036 0.000 1.109 186 M CB -0.486 32.094 32.600 -0.032 0.000 1.342 186 M HN 0.237 nan 8.290 nan 0.000 0.405 187 E N 0.200 120.359 120.200 -0.068 0.000 2.110 187 E HA -0.154 4.197 4.350 0.001 0.000 0.193 187 E C 2.009 178.582 176.600 -0.045 0.000 0.988 187 E CA 1.230 57.565 56.400 -0.108 0.000 0.804 187 E CB -0.098 29.624 29.700 0.037 0.000 0.745 187 E HN 0.506 nan 8.360 nan 0.000 0.458 188 A N 0.577 123.399 122.820 0.003 0.000 2.014 188 A HA -0.072 4.249 4.320 0.001 0.000 0.218 188 A C 2.024 179.615 177.584 0.011 0.000 1.163 188 A CA 0.764 52.815 52.037 0.025 0.000 0.652 188 A CB -0.223 18.791 19.000 0.024 0.000 0.808 188 A HN 0.129 nan 8.150 nan 0.000 0.449 189 L N -0.748 120.466 121.223 -0.015 0.000 2.375 189 L HA 0.060 4.400 4.340 0.001 0.000 0.215 189 L C 1.381 178.230 176.870 -0.035 0.000 1.108 189 L CA 0.069 54.901 54.840 -0.013 0.000 0.830 189 L CB -0.119 41.932 42.059 -0.012 0.000 0.959 189 L HN 0.311 nan 8.230 nan 0.000 0.457 190 S N 1.137 116.780 115.700 -0.095 0.000 2.626 190 S HA -0.012 4.459 4.470 0.001 0.000 0.303 190 S C -0.977 173.600 174.600 -0.038 0.000 1.256 190 S CA -0.990 57.127 58.200 -0.138 0.000 1.069 190 S CB 0.564 63.511 63.200 -0.420 0.000 0.807 190 S HN 0.101 nan 8.310 nan 0.000 0.500 191 P HA 0.026 nan 4.420 nan 0.000 0.221 191 P C 0.421 177.746 177.300 0.043 0.000 1.155 191 P CA 0.247 63.355 63.100 0.014 0.000 0.812 191 P CB -0.054 31.648 31.700 0.004 0.000 0.801 196 G N 2.016 110.724 108.800 -0.153 0.000 2.508 196 G HA2 -0.249 3.712 3.960 0.001 0.000 0.220 196 G HA3 -0.249 3.712 3.960 0.001 0.000 0.220 196 G C -0.062 174.761 174.900 -0.129 0.000 1.287 196 G CA -0.176 44.859 45.100 -0.109 0.000 0.916 196 G HN 0.888 nan 8.290 nan 0.000 0.574 197 H N 0.153 119.199 119.070 -0.040 0.000 2.679 197 H HA 0.635 5.191 4.556 0.001 0.000 0.369 197 H C 0.792 176.135 175.328 0.025 0.000 1.178 197 H CA 0.410 56.447 56.048 -0.019 0.000 1.419 197 H CB 0.686 30.446 29.762 -0.003 0.000 1.458 197 H HN 0.773 nan 8.280 nan 0.000 0.605 198 S N 0.341 116.107 115.700 0.111 0.000 2.568 198 S HA 0.067 4.537 4.470 0.001 0.000 0.282 198 S C 1.228 175.916 174.600 0.147 0.000 1.338 198 S CA -0.722 57.542 58.200 0.106 0.000 1.045 198 S CB -0.054 63.217 63.200 0.117 0.000 0.873 198 S HN 0.590 nan 8.310 nan 0.000 0.516 199 L N 4.848 126.150 121.223 0.131 0.000 2.667 199 L HA 0.145 4.486 4.340 0.001 0.000 0.232 199 L C 1.762 178.776 176.870 0.241 0.000 1.138 199 L CA -0.089 54.873 54.840 0.203 0.000 0.921 199 L CB -0.061 42.098 42.059 0.167 0.000 1.180 199 L HN 0.531 nan 8.230 nan 0.000 0.487 200 V N 1.264 121.278 119.914 0.166 0.000 2.287 200 V HA -0.193 3.928 4.120 0.001 0.000 0.248 200 V C -0.119 176.031 176.094 0.093 0.000 1.053 200 V CA 2.185 64.553 62.300 0.113 0.000 1.027 200 V CB -1.173 30.700 31.823 0.083 0.000 0.646 200 V HN 0.359 nan 8.190 nan 0.000 0.447 201 P HA -0.209 nan 4.420 nan 0.000 0.216 201 P C 1.734 179.061 177.300 0.046 0.000 1.153 201 P CA 1.589 64.743 63.100 0.091 0.000 0.858 201 P CB -0.156 31.654 31.700 0.183 0.000 0.789 202 F N -0.243 119.728 119.950 0.034 0.000 2.186 202 F HA -0.129 4.398 4.527 0.001 0.000 0.299 202 F C 1.902 177.662 175.800 -0.067 0.000 1.090 202 F CA 1.117 59.115 58.000 -0.004 0.000 1.307 202 F CB -0.828 38.230 39.000 0.096 0.000 1.019 202 F HN -0.235 nan 8.300 nan 0.000 0.489 203 I N 0.819 121.234 120.570 -0.258 0.000 2.439 203 I HA -0.202 3.968 4.170 0.001 0.000 0.251 203 I C 1.960 177.828 176.117 -0.415 0.000 1.139 203 I CA 1.322 62.384 61.300 -0.397 0.000 1.438 203 I CB -0.883 37.089 38.000 -0.048 0.000 1.085 203 I HN 0.198 nan 8.210 nan 0.000 0.427 204 N N -0.214 118.338 118.700 -0.247 0.000 2.062 204 N HA -0.203 4.538 4.740 0.001 0.000 0.191 204 N C 1.803 177.138 175.510 -0.291 0.000 1.042 204 N CA 1.265 54.190 53.050 -0.208 0.000 0.845 204 N CB -0.243 38.181 38.487 -0.105 0.000 1.024 204 N HN 0.212 nan 8.380 nan 0.000 0.424 205 L N 1.280 122.318 121.223 -0.308 0.000 2.081 205 L HA -0.111 4.229 4.340 0.001 0.000 0.212 205 L C 1.905 178.539 176.870 -0.393 0.000 1.080 205 L CA 1.318 55.969 54.840 -0.315 0.000 0.754 205 L CB -0.624 41.227 42.059 -0.346 0.000 0.893 205 L HN 0.224 nan 8.230 nan 0.000 0.433 206 L N -0.305 120.553 121.223 -0.609 0.000 2.093 206 L HA 0.044 4.384 4.340 0.001 0.000 0.208 206 L C 2.298 178.751 176.870 -0.695 0.000 1.085 206 L CA 1.985 56.416 54.840 -0.681 0.000 0.755 206 L CB -1.374 40.116 42.059 -0.949 0.000 0.904 206 L HN 0.287 nan 8.230 nan 0.000 0.435 207 G N -0.415 107.889 108.800 -0.827 0.000 2.422 207 G HA2 -0.181 3.779 3.960 0.001 0.000 0.218 207 G HA3 -0.181 3.779 3.960 0.001 0.000 0.218 207 G C 1.597 176.390 174.900 -0.178 0.000 1.140 207 G CA 0.997 45.675 45.100 -0.704 0.000 0.775 207 G HN 0.475 nan 8.290 nan 0.000 0.545 208 I N 0.341 120.819 120.570 -0.153 0.000 2.286 208 I HA -0.066 4.105 4.170 0.001 0.000 0.245 208 I C 2.594 178.703 176.117 -0.012 0.000 1.104 208 I CA 0.617 61.904 61.300 -0.021 0.000 1.397 208 I CB -0.187 37.813 38.000 0.000 0.000 1.072 208 I HN 0.124 nan 8.210 nan 0.000 0.417 209 I N 0.002 120.523 120.570 -0.081 0.000 2.179 209 I HA -0.353 3.817 4.170 0.001 0.000 0.242 209 I C 2.679 178.786 176.117 -0.016 0.000 1.088 209 I CA 1.689 62.946 61.300 -0.071 0.000 1.357 209 I CB -0.499 37.438 38.000 -0.105 0.000 1.051 209 I HN 0.195 nan 8.210 nan 0.000 0.409 210 Y N 1.632 121.869 120.300 -0.105 0.000 2.114 210 Y HA -0.383 4.167 4.550 0.001 0.000 0.282 210 Y C 2.704 178.635 175.900 0.052 0.000 1.165 210 Y CA 2.249 60.342 58.100 -0.011 0.000 1.148 210 Y CB -0.365 38.119 38.460 0.039 0.000 0.972 210 Y HN 0.139 nan 8.280 nan 0.000 0.504 211 Q N 0.549 120.389 119.800 0.066 0.000 2.050 211 Q HA -0.143 4.197 4.340 0.001 0.000 0.202 211 Q C 2.149 178.174 176.000 0.042 0.000 0.980 211 Q CA 2.348 58.179 55.803 0.046 0.000 0.840 211 Q CB -0.568 28.271 28.738 0.169 0.000 0.898 211 Q HN 0.688 nan 8.270 nan 0.000 0.424 212 I N -0.226 120.372 120.570 0.047 0.000 2.315 212 I HA -0.250 3.920 4.170 0.001 0.000 0.248 212 I C 2.532 178.620 176.117 -0.049 0.000 1.117 212 I CA 1.197 62.479 61.300 -0.030 0.000 1.404 212 I CB -0.290 37.540 38.000 -0.283 0.000 1.071 212 I HN 0.204 nan 8.210 nan 0.000 0.419 213 R N 1.016 121.461 120.500 -0.092 0.000 2.081 213 R HA -0.241 4.100 4.340 0.001 0.000 0.235 213 R C 2.010 178.282 176.300 -0.046 0.000 1.131 213 R CA 2.167 58.223 56.100 -0.074 0.000 0.960 213 R CB -0.233 30.002 30.300 -0.108 0.000 0.856 213 R HN 0.275 nan 8.270 nan 0.000 0.436 214 D N 0.227 120.525 120.400 -0.170 0.000 2.097 214 D HA -0.171 4.469 4.640 0.001 0.000 0.195 214 D C 1.235 177.531 176.300 -0.006 0.000 0.989 214 D CA 1.655 55.562 54.000 -0.156 0.000 0.827 214 D CB -0.183 40.452 40.800 -0.276 0.000 0.966 214 D HN 0.204 nan 8.370 nan 0.000 0.456 215 D N -1.067 119.366 120.400 0.054 0.000 2.117 215 D HA -0.176 4.465 4.640 0.001 0.000 0.197 215 D C 1.758 178.125 176.300 0.111 0.000 0.987 215 D CA 0.784 54.849 54.000 0.108 0.000 0.829 215 D CB -0.580 40.330 40.800 0.182 0.000 0.961 215 D HN 0.347 nan 8.370 nan 0.000 0.460 216 Y N 1.404 121.701 120.300 -0.004 0.000 2.089 216 Y HA -0.161 4.390 4.550 0.001 0.000 0.282 216 Y C 2.237 178.136 175.900 -0.003 0.000 1.139 216 Y CA 1.445 59.542 58.100 -0.004 0.000 1.123 216 Y CB -0.509 37.935 38.460 -0.027 0.000 0.980 216 Y HN -0.106 nan 8.280 nan 0.000 0.493 217 L N 0.714 122.004 121.223 0.113 0.000 2.189 217 L HA -0.286 4.054 4.340 0.001 0.000 0.214 217 L C 2.423 179.274 176.870 -0.032 0.000 1.097 217 L CA 1.548 56.399 54.840 0.018 0.000 0.764 217 L CB -0.748 41.352 42.059 0.069 0.000 0.900 217 L HN 0.421 nan 8.230 nan 0.000 0.436 218 N N 0.547 119.239 118.700 -0.013 0.000 2.309 218 N HA -0.132 4.609 4.740 0.001 0.000 0.182 218 N C 1.742 177.241 175.510 -0.019 0.000 1.018 218 N CA 1.140 54.192 53.050 0.005 0.000 0.876 218 N CB 0.206 38.702 38.487 0.015 0.000 0.972 218 N HN 0.381 nan 8.380 nan 0.000 0.434 219 L N -0.122 121.050 121.223 -0.085 0.000 2.253 219 L HA 0.063 4.404 4.340 0.001 0.000 0.205 219 L C 2.291 179.112 176.870 -0.082 0.000 1.078 219 L CA 0.430 55.213 54.840 -0.095 0.000 0.805 219 L CB -0.163 41.811 42.059 -0.142 0.000 0.963 219 L HN -0.050 nan 8.230 nan 0.000 0.459 220 K N 0.399 120.661 120.400 -0.230 0.000 2.155 220 K HA -0.116 4.205 4.320 0.001 0.000 0.203 220 K C 1.417 177.964 176.600 -0.089 0.000 1.052 220 K CA 1.060 57.202 56.287 -0.242 0.000 0.948 220 K CB 0.019 32.213 32.500 -0.510 0.000 0.728 220 K HN 0.120 nan 8.250 nan 0.000 0.448 221 D N -0.892 119.488 120.400 -0.034 0.000 2.317 221 D HA -0.089 4.552 4.640 0.001 0.000 0.211 221 D C 1.282 177.593 176.300 0.019 0.000 0.966 221 D CA 0.512 54.511 54.000 -0.002 0.000 0.876 221 D CB -0.005 40.808 40.800 0.022 0.000 0.927 221 D HN 0.180 nan 8.370 nan 0.000 0.519 222 F N 1.153 121.048 119.950 -0.092 0.000 2.179 222 F HA -0.008 4.519 4.527 -0.000 0.000 0.292 222 F C 2.282 178.025 175.800 -0.094 0.000 1.089 222 F CA 0.948 58.892 58.000 -0.093 0.000 1.295 222 F CB -0.062 38.898 39.000 -0.067 0.000 1.041 222 F HN -0.195 nan 8.300 nan 0.000 0.487 223 Q N 0.414 120.222 119.800 0.014 0.000 2.226 223 Q HA -0.100 4.240 4.340 0.001 0.000 0.204 223 Q C 0.565 176.484 176.000 -0.134 0.000 0.975 223 Q CA 0.887 56.645 55.803 -0.075 0.000 0.866 223 Q CB 0.047 28.772 28.738 -0.023 0.000 0.915 223 Q HN 0.416 nan 8.270 nan 0.000 0.440 230 F N 2.156 122.215 119.950 0.181 0.000 2.797 230 F HA 0.426 4.953 4.527 -0.001 0.000 0.302 230 F C 1.890 177.673 175.800 -0.027 0.000 1.130 230 F CA 0.351 58.489 58.000 0.231 0.000 1.387 230 F CB 0.394 39.455 39.000 0.101 0.000 1.107 230 F HN 1.085 nan 8.300 nan 0.000 0.577 231 A N 0.498 123.375 122.820 0.095 0.000 2.667 231 A HA -0.260 4.061 4.320 0.001 0.000 0.298 231 A C 1.739 179.245 177.584 -0.130 0.000 1.483 231 A CA 0.675 52.608 52.037 -0.175 0.000 0.738 231 A CB -1.973 16.610 19.000 -0.695 0.000 1.067 231 A HN 0.352 nan 8.150 nan 0.000 0.451 232 E N 0.098 120.295 120.200 -0.006 0.000 2.153 232 E HA -0.178 4.172 4.350 0.001 0.000 0.194 232 E C 1.221 177.800 176.600 -0.035 0.000 0.988 232 E CA 1.450 57.837 56.400 -0.021 0.000 0.811 232 E CB -0.095 29.599 29.700 -0.010 0.000 0.746 232 E HN 0.791 nan 8.360 nan 0.000 0.466 233 D N 0.203 120.588 120.400 -0.025 0.000 2.271 233 D HA -0.154 4.486 4.640 0.001 0.000 0.207 233 D C 1.890 178.169 176.300 -0.035 0.000 0.983 233 D CA 0.637 54.629 54.000 -0.012 0.000 0.878 233 D CB -0.153 40.651 40.800 0.007 0.000 0.920 233 D HN 0.317 nan 8.370 nan 0.000 0.479 234 I N 0.225 120.746 120.570 -0.081 0.000 2.333 234 I HA -0.178 3.993 4.170 0.001 0.000 0.246 234 I C 2.110 178.184 176.117 -0.072 0.000 1.106 234 I CA 0.892 62.136 61.300 -0.093 0.000 1.411 234 I CB -0.267 37.637 38.000 -0.159 0.000 1.082 234 I HN -0.052 nan 8.210 nan 0.000 0.420 235 T N 0.060 114.571 114.554 -0.072 0.000 2.788 235 T HA -0.246 4.105 4.350 0.001 0.000 0.268 235 T C 1.765 176.445 174.700 -0.033 0.000 1.044 235 T CA 1.521 63.590 62.100 -0.051 0.000 1.139 235 T CB -0.252 68.588 68.868 -0.046 0.000 0.867 235 T HN 0.429 nan 8.240 nan 0.000 0.454 236 E N 0.624 120.810 120.200 -0.024 0.000 2.274 236 E HA 0.016 4.366 4.350 0.001 0.000 0.194 236 E C 1.519 178.118 176.600 -0.002 0.000 0.996 236 E CA 0.605 57.000 56.400 -0.008 0.000 0.840 236 E CB -0.292 29.411 29.700 0.006 0.000 0.772 236 E HN 0.532 nan 8.360 nan 0.000 0.491 237 G N 2.221 111.017 108.800 -0.007 0.000 2.147 237 G HA2 -0.345 3.615 3.960 0.001 0.000 0.244 237 G HA3 -0.345 3.615 3.960 0.001 0.000 0.244 237 G C 0.124 175.044 174.900 0.033 0.000 1.005 237 G CA 0.547 45.647 45.100 0.000 0.000 0.713 237 G HN 0.365 nan 8.290 nan 0.000 0.515 238 K N 0.452 120.880 120.400 0.047 0.000 2.451 238 K HA 0.264 4.585 4.320 0.001 0.000 0.280 238 K C 0.861 177.529 176.600 0.114 0.000 1.020 238 K CA -0.717 55.627 56.287 0.094 0.000 1.008 238 K CB 0.037 32.591 32.500 0.089 0.000 0.917 238 K HN 0.032 nan 8.250 nan 0.000 0.478 239 L N 5.397 126.729 121.223 0.183 0.000 2.511 239 L HA 0.014 4.354 4.340 0.001 0.000 0.239 239 L C 0.639 177.656 176.870 0.245 0.000 1.400 239 L CA 0.467 55.414 54.840 0.179 0.000 1.226 239 L CB -1.517 40.685 42.059 0.238 0.000 1.475 239 L HN 0.720 nan 8.230 nan 0.000 0.428 240 S N -0.827 114.975 115.700 0.170 0.000 2.606 240 S HA 0.048 4.519 4.470 0.001 0.000 0.257 240 S C 1.241 175.815 174.600 -0.043 0.000 1.327 240 S CA -0.326 57.992 58.200 0.197 0.000 0.984 240 S CB 0.646 63.921 63.200 0.125 0.000 0.941 240 S HN 0.341 nan 8.310 nan 0.000 0.576 241 F N 2.362 122.094 119.950 -0.363 0.000 2.069 241 F HA 0.091 4.618 4.527 0.000 0.000 0.298 241 F C -1.004 174.629 175.800 -0.278 0.000 1.113 241 F CA 1.436 59.048 58.000 -0.646 0.000 1.214 241 F CB -1.420 37.246 39.000 -0.558 0.000 0.978 241 F HN 0.470 nan 8.300 nan 0.000 0.474 242 P HA -0.185 nan 4.420 nan 0.000 0.217 242 P C 1.978 179.225 177.300 -0.087 0.000 1.150 242 P CA 1.427 64.531 63.100 0.007 0.000 0.832 242 P CB -0.063 31.671 31.700 0.056 0.000 0.787 243 I N -1.120 119.393 120.570 -0.095 0.000 2.315 243 I HA -0.133 4.037 4.170 0.001 0.000 0.248 243 I C 2.165 178.184 176.117 -0.164 0.000 1.117 243 I CA 1.397 62.633 61.300 -0.105 0.000 1.404 243 I CB -1.364 36.595 38.000 -0.068 0.000 1.071 243 I HN -0.135 nan 8.210 nan 0.000 0.419 244 V N 0.585 120.349 119.914 -0.250 0.000 2.626 244 V HA -0.256 3.865 4.120 0.001 0.000 0.252 244 V C 2.563 178.451 176.094 -0.344 0.000 1.067 244 V CA 1.691 63.805 62.300 -0.310 0.000 1.081 244 V CB -0.994 30.577 31.823 -0.420 0.000 0.686 244 V HN 0.502 nan 8.190 nan 0.000 0.468 245 H N 0.684 119.462 119.070 -0.488 0.000 2.372 245 H HA -0.029 4.527 4.556 0.000 0.000 0.301 245 H C 2.248 177.408 175.328 -0.279 0.000 1.065 245 H CA 1.689 57.445 56.048 -0.486 0.000 1.364 245 H CB 0.132 29.513 29.762 -0.635 0.000 1.406 245 H HN 0.363 nan 8.280 nan 0.000 0.521 246 A N 1.435 124.190 122.820 -0.109 0.000 1.902 246 A HA -0.095 4.225 4.320 0.001 0.000 0.217 246 A C 2.815 180.362 177.584 -0.062 0.000 1.181 246 A CA 1.280 53.271 52.037 -0.075 0.000 0.623 246 A CB -0.874 18.092 19.000 -0.057 0.000 0.818 246 A HN 0.426 nan 8.150 nan 0.000 0.443 247 L N -0.350 120.811 121.223 -0.103 0.000 2.093 247 L HA -0.159 4.181 4.340 0.001 0.000 0.208 247 L C 2.289 179.177 176.870 0.031 0.000 1.085 247 L CA 1.070 55.881 54.840 -0.047 0.000 0.755 247 L CB -0.469 41.516 42.059 -0.123 0.000 0.904 247 L HN 0.418 nan 8.230 nan 0.000 0.435 248 N N -0.400 118.233 118.700 -0.113 0.000 2.207 248 N HA -0.149 4.592 4.740 0.001 0.000 0.182 248 N C 1.786 177.207 175.510 -0.148 0.000 1.020 248 N CA 1.039 54.006 53.050 -0.139 0.000 0.858 248 N CB -0.204 38.156 38.487 -0.212 0.000 0.991 248 N HN 0.203 nan 8.380 nan 0.000 0.427 249 F N 2.716 122.431 119.950 -0.393 0.000 2.046 249 F HA -0.260 4.267 4.527 0.001 0.000 0.297 249 F C 2.631 178.325 175.800 -0.178 0.000 1.123 249 F CA 2.297 60.079 58.000 -0.364 0.000 1.199 249 F CB -0.792 37.878 39.000 -0.551 0.000 0.972 249 F HN 0.053 nan 8.300 nan 0.000 0.474 250 T N -1.349 113.312 114.554 0.178 0.000 2.759 250 T HA -0.290 4.060 4.350 0.001 0.000 0.269 250 T C 2.011 176.681 174.700 -0.050 0.000 1.042 250 T CA 1.703 63.869 62.100 0.110 0.000 1.140 250 T CB -0.707 68.289 68.868 0.213 0.000 0.864 250 T HN 0.469 nan 8.240 nan 0.000 0.455 251 K N 0.983 121.345 120.400 -0.064 0.000 2.026 251 K HA -0.118 4.202 4.320 0.001 0.000 0.208 251 K C 2.404 178.875 176.600 -0.214 0.000 1.048 251 K CA 1.743 57.895 56.287 -0.225 0.000 0.929 251 K CB -0.639 31.719 32.500 -0.236 0.000 0.713 251 K HN 0.326 nan 8.250 nan 0.000 0.439 252 T N 1.456 115.875 114.554 -0.224 0.000 2.759 252 T HA -0.065 4.286 4.350 0.001 0.000 0.269 252 T C 1.396 175.939 174.700 -0.262 0.000 1.042 252 T CA 1.175 63.133 62.100 -0.238 0.000 1.140 252 T CB 0.005 68.713 68.868 -0.268 0.000 0.864 252 T HN 0.218 nan 8.240 nan 0.000 0.455 253 K N 0.515 120.711 120.400 -0.340 0.000 2.444 253 K HA 0.189 4.510 4.320 0.001 0.000 0.193 253 K C 1.475 177.971 176.600 -0.175 0.000 1.024 253 K CA 0.376 56.483 56.287 -0.300 0.000 1.077 253 K CB 0.014 32.253 32.500 -0.434 0.000 0.833 253 K HN 0.459 nan 8.250 nan 0.000 0.517 254 G N 2.325 111.030 108.800 -0.158 0.000 2.203 254 G HA2 -0.318 3.642 3.960 0.001 0.000 0.263 254 G HA3 -0.318 3.642 3.960 0.001 0.000 0.263 254 G C 0.087 174.940 174.900 -0.079 0.000 1.012 254 G CA 0.214 45.244 45.100 -0.116 0.000 0.749 254 G HN 0.465 nan 8.290 nan 0.000 0.512 255 Q N 0.224 119.985 119.800 -0.066 0.000 3.179 255 Q HA 0.233 4.573 4.340 0.001 0.000 0.328 255 Q C 1.966 177.982 176.000 0.027 0.000 1.336 255 Q CA 0.334 56.135 55.803 -0.003 0.000 0.939 255 Q CB -0.175 28.587 28.738 0.041 0.000 1.658 255 Q HN 0.477 nan 8.270 nan 0.000 0.486 256 T N 0.905 115.456 114.554 -0.004 0.000 2.602 256 T HA -0.256 4.094 4.350 0.001 0.000 0.264 256 T C 1.543 176.282 174.700 0.065 0.000 1.085 256 T CA 1.557 63.664 62.100 0.011 0.000 1.164 256 T CB 0.012 68.874 68.868 -0.010 0.000 0.860 256 T HN 0.419 nan 8.240 nan 0.000 0.442 257 E N 0.449 120.678 120.200 0.048 0.000 2.204 257 E HA -0.072 4.279 4.350 0.001 0.000 0.194 257 E C 2.299 178.933 176.600 0.057 0.000 0.989 257 E CA 1.004 57.433 56.400 0.048 0.000 0.824 257 E CB -0.101 29.619 29.700 0.033 0.000 0.756 257 E HN 0.556 nan 8.360 nan 0.000 0.477 258 Q N -1.501 118.342 119.800 0.073 0.000 2.212 258 Q HA -0.054 4.286 4.340 0.001 0.000 0.199 258 Q C 1.899 177.939 176.000 0.065 0.000 0.950 258 Q CA 1.087 56.930 55.803 0.066 0.000 0.863 258 Q CB -0.246 28.542 28.738 0.083 0.000 0.944 258 Q HN 0.401 nan 8.270 nan 0.000 0.465 259 H N 0.668 119.740 119.070 0.002 0.000 2.321 259 H HA -0.071 4.485 4.556 0.001 0.000 0.300 259 H C 1.293 176.611 175.328 -0.015 0.000 1.087 259 H CA 1.905 57.945 56.048 -0.012 0.000 1.319 259 H CB 0.175 29.923 29.762 -0.023 0.000 1.379 259 H HN 0.168 nan 8.280 nan 0.000 0.501 260 N N 0.193 118.939 118.700 0.076 0.000 2.244 260 N HA -0.120 4.621 4.740 0.001 0.000 0.183 260 N C 1.835 177.326 175.510 -0.032 0.000 1.016 260 N CA 1.167 54.227 53.050 0.016 0.000 0.866 260 N CB -0.272 38.249 38.487 0.058 0.000 0.980 260 N HN 0.449 nan 8.380 nan 0.000 0.430 261 E N 1.019 121.208 120.200 -0.018 0.000 2.150 261 E HA 0.043 4.393 4.350 0.001 0.000 0.193 261 E C 1.865 178.433 176.600 -0.052 0.000 0.985 261 E CA 0.560 56.946 56.400 -0.023 0.000 0.814 261 E CB -0.231 29.466 29.700 -0.005 0.000 0.752 261 E HN 0.347 nan 8.360 nan 0.000 0.466 262 I N -0.062 120.459 120.570 -0.082 0.000 2.202 262 I HA -0.268 3.902 4.170 0.001 0.000 0.242 262 I C 2.216 178.260 176.117 -0.121 0.000 1.091 262 I CA 0.852 62.087 61.300 -0.108 0.000 1.368 262 I CB -0.228 37.684 38.000 -0.145 0.000 1.058 262 I HN 0.143 nan 8.210 nan 0.000 0.410 263 L N 0.160 121.288 121.223 -0.159 0.000 2.046 263 L HA -0.199 4.141 4.340 0.001 0.000 0.208 263 L C 2.777 179.603 176.870 -0.074 0.000 1.077 263 L CA 1.394 56.155 54.840 -0.130 0.000 0.747 263 L CB -0.574 41.396 42.059 -0.149 0.000 0.896 263 L HN 0.180 nan 8.230 nan 0.000 0.432 264 R N 0.029 120.495 120.500 -0.057 0.000 2.081 264 R HA -0.142 4.198 4.340 0.001 0.000 0.235 264 R C 2.266 178.543 176.300 -0.039 0.000 1.131 264 R CA 1.366 57.443 56.100 -0.037 0.000 0.960 264 R CB -0.396 29.889 30.300 -0.025 0.000 0.856 264 R HN 0.338 nan 8.270 nan 0.000 0.436 265 I N 0.834 121.376 120.570 -0.046 0.000 2.252 265 I HA -0.279 3.891 4.170 0.001 0.000 0.245 265 I C 2.175 178.262 176.117 -0.050 0.000 1.102 265 I CA 1.281 62.553 61.300 -0.046 0.000 1.385 265 I CB -0.229 37.741 38.000 -0.051 0.000 1.064 265 I HN 0.138 nan 8.210 nan 0.000 0.414 266 L N 0.122 121.312 121.223 -0.055 0.000 2.083 266 L HA -0.198 4.142 4.340 0.001 0.000 0.209 266 L C 2.340 179.186 176.870 -0.039 0.000 1.083 266 L CA 1.205 56.016 54.840 -0.048 0.000 0.752 266 L CB -0.437 41.592 42.059 -0.049 0.000 0.899 266 L HN 0.270 nan 8.230 nan 0.000 0.433 267 L N -0.721 120.479 121.223 -0.039 0.000 2.478 267 L HA -0.114 4.226 4.340 0.001 0.000 0.223 267 L C 2.208 179.059 176.870 -0.033 0.000 1.140 267 L CA 0.372 55.191 54.840 -0.034 0.000 0.842 267 L CB -0.199 41.840 42.059 -0.032 0.000 0.953 267 L HN 0.292 nan 8.230 nan 0.000 0.452 268 L N -0.522 120.681 121.223 -0.032 0.000 2.376 268 L HA -0.020 4.320 4.340 0.001 0.000 0.219 268 L C 0.693 177.546 176.870 -0.029 0.000 1.133 268 L CA 0.031 54.854 54.840 -0.028 0.000 0.816 268 L CB -0.113 41.930 42.059 -0.027 0.000 0.933 268 L HN 0.278 nan 8.230 nan 0.000 0.449 269 R N 0.679 121.160 120.500 -0.032 0.000 3.322 269 R HA -0.162 4.179 4.340 0.001 0.000 0.253 269 R C 0.262 176.545 176.300 -0.029 0.000 0.987 269 R CA 0.652 56.733 56.100 -0.031 0.000 0.666 269 R CB -2.864 27.419 30.300 -0.029 0.000 1.072 269 R HN 0.205 nan 8.270 nan 0.000 0.447 270 T N -1.497 113.038 114.554 -0.032 0.000 2.922 270 T HA 0.389 4.739 4.350 0.001 0.000 0.285 270 T C 1.044 175.728 174.700 -0.027 0.000 1.005 270 T CA -0.080 62.005 62.100 -0.026 0.000 1.061 270 T CB 1.188 70.042 68.868 -0.023 0.000 1.007 270 T HN 0.243 nan 8.240 nan 0.000 0.502 271 S N 1.661 117.356 115.700 -0.008 0.000 2.539 271 S HA 0.146 4.617 4.470 0.001 0.000 0.221 271 S C 0.211 174.833 174.600 0.037 0.000 0.987 271 S CA -0.387 57.820 58.200 0.011 0.000 0.929 271 S CB 0.134 63.345 63.200 0.019 0.000 0.832 271 S HN 0.765 nan 8.310 nan 0.000 0.492 272 D N 3.017 123.432 120.400 0.025 0.000 2.363 272 D HA 0.009 4.649 4.640 0.001 0.000 0.263 272 D C 1.193 177.532 176.300 0.065 0.000 1.258 272 D CA 0.136 54.162 54.000 0.043 0.000 0.907 272 D CB 0.850 41.665 40.800 0.025 0.000 1.107 272 D HN 0.373 nan 8.370 nan 0.000 0.495 273 K N 3.086 123.563 120.400 0.127 0.000 2.209 273 K HA -0.168 4.152 4.320 0.001 0.000 0.204 273 K C 0.726 177.451 176.600 0.208 0.000 1.048 273 K CA 0.964 57.401 56.287 0.250 0.000 0.940 273 K CB 0.205 32.891 32.500 0.310 0.000 0.729 273 K HN 0.199 nan 8.250 nan 0.000 0.451 274 D N 1.366 121.833 120.400 0.113 0.000 2.117 274 D HA -0.085 4.555 4.640 0.001 0.000 0.198 274 D C 2.042 178.378 176.300 0.061 0.000 0.982 274 D CA 1.168 55.215 54.000 0.080 0.000 0.828 274 D CB -0.083 40.747 40.800 0.050 0.000 0.967 274 D HN 0.334 nan 8.370 nan 0.000 0.464 275 I N 0.643 121.236 120.570 0.038 0.000 2.286 275 I HA -0.186 3.985 4.170 0.001 0.000 0.245 275 I C 2.166 178.273 176.117 -0.015 0.000 1.104 275 I CA 0.846 62.151 61.300 0.008 0.000 1.397 275 I CB -0.055 37.943 38.000 -0.004 0.000 1.072 275 I HN -0.121 nan 8.210 nan 0.000 0.417 276 K N 0.875 121.253 120.400 -0.038 0.000 2.097 276 K HA -0.145 4.175 4.320 0.001 0.000 0.206 276 K C 2.111 178.673 176.600 -0.063 0.000 1.049 276 K CA 1.261 57.462 56.287 -0.145 0.000 0.933 276 K CB -0.187 32.081 32.500 -0.388 0.000 0.717 276 K HN 0.226 nan 8.250 nan 0.000 0.442 277 L N 1.287 122.572 121.223 0.103 0.000 2.046 277 L HA -0.201 4.139 4.340 0.001 0.000 0.208 277 L C 2.535 179.424 176.870 0.031 0.000 1.077 277 L CA 1.305 56.238 54.840 0.155 0.000 0.747 277 L CB -0.204 41.965 42.059 0.183 0.000 0.896 277 L HN 0.148 nan 8.230 nan 0.000 0.432 278 K N -0.299 120.110 120.400 0.016 0.000 2.211 278 K HA -0.251 4.069 4.320 0.001 0.000 0.204 278 K C 2.045 178.621 176.600 -0.040 0.000 1.047 278 K CA 1.411 57.695 56.287 -0.006 0.000 0.935 278 K CB -0.010 32.491 32.500 0.002 0.000 0.728 278 K HN 0.144 nan 8.250 nan 0.000 0.452 279 L N 1.224 122.415 121.223 -0.053 0.000 2.068 279 L HA 0.013 4.353 4.340 0.001 0.000 0.204 279 L C 1.907 178.715 176.870 -0.102 0.000 1.076 279 L CA 1.269 56.063 54.840 -0.076 0.000 0.753 279 L CB -0.301 41.708 42.059 -0.085 0.000 0.910 279 L HN 0.174 nan 8.230 nan 0.000 0.439 280 I N 0.042 120.552 120.570 -0.099 0.000 2.208 280 I HA -0.372 3.798 4.170 0.001 0.000 0.245 280 I C 2.626 178.610 176.117 -0.220 0.000 1.097 280 I CA 1.829 63.056 61.300 -0.122 0.000 1.363 280 I CB -0.325 37.647 38.000 -0.048 0.000 1.051 280 I HN 0.545 nan 8.210 nan 0.000 0.413 281 Q N 1.233 120.884 119.800 -0.249 0.000 2.119 281 Q HA -0.194 4.147 4.340 0.001 0.000 0.201 281 Q C 2.186 177.950 176.000 -0.392 0.000 0.972 281 Q CA 1.645 57.152 55.803 -0.493 0.000 0.847 281 Q CB -0.455 28.077 28.738 -0.344 0.000 0.903 281 Q HN 0.500 nan 8.270 nan 0.000 0.433 282 I N 0.381 120.844 120.570 -0.178 0.000 2.264 282 I HA -0.250 3.920 4.170 0.001 0.000 0.248 282 I C 1.820 177.863 176.117 -0.123 0.000 1.111 282 I CA 0.688 61.932 61.300 -0.094 0.000 1.382 282 I CB -0.177 37.791 38.000 -0.053 0.000 1.060 282 I HN 0.234 nan 8.210 nan 0.000 0.418 283 L N 0.114 121.241 121.223 -0.160 0.000 2.156 283 L HA -0.128 4.212 4.340 0.001 0.000 0.208 283 L C 2.460 179.232 176.870 -0.163 0.000 1.095 283 L CA 1.647 56.400 54.840 -0.144 0.000 0.770 283 L CB -0.762 41.224 42.059 -0.123 0.000 0.914 283 L HN 0.171 nan 8.230 nan 0.000 0.439 284 E N -0.905 119.131 120.200 -0.272 0.000 2.030 284 E HA -0.032 4.318 4.350 0.001 0.000 0.189 284 E C 2.330 178.932 176.600 0.004 0.000 0.974 284 E CA 1.234 57.492 56.400 -0.236 0.000 0.807 284 E CB -0.304 29.074 29.700 -0.538 0.000 0.771 284 E HN 0.452 nan 8.360 nan 0.000 0.451 285 F N 0.825 120.766 119.950 -0.016 0.000 2.234 285 F HA -0.068 4.459 4.527 0.000 0.000 0.296 285 F C 2.347 178.142 175.800 -0.007 0.000 1.089 285 F CA 0.341 58.337 58.000 -0.006 0.000 1.343 285 F CB 0.128 39.130 39.000 0.004 0.000 1.040 285 F HN 0.019 nan 8.300 nan 0.000 0.498 286 D N 0.455 120.936 120.400 0.136 0.000 2.214 286 D HA -0.109 4.532 4.640 0.001 0.000 0.217 286 D C 2.139 178.425 176.300 -0.024 0.000 0.973 286 D CA 2.169 56.224 54.000 0.091 0.000 0.880 286 D CB -0.250 40.600 40.800 0.084 0.000 1.031 286 D HN 0.202 nan 8.370 nan 0.000 0.468 287 T N -2.699 111.743 114.554 -0.186 0.000 3.037 287 T HA 0.081 4.431 4.350 0.001 0.000 0.252 287 T C 1.010 175.415 174.700 -0.492 0.000 1.073 287 T CA 0.583 62.306 62.100 -0.628 0.000 1.091 287 T CB -0.209 68.380 68.868 -0.465 0.000 0.935 287 T HN 0.333 nan 8.240 nan 0.000 0.488 288 N N 0.187 118.761 118.700 -0.209 0.000 2.747 288 N HA -0.217 4.523 4.740 0.001 0.000 0.249 288 N C 0.560 175.976 175.510 -0.157 0.000 1.107 288 N CA 0.436 53.416 53.050 -0.117 0.000 0.707 288 N CB -1.124 37.318 38.487 -0.075 0.000 1.054 288 N HN 0.411 nan 8.380 nan 0.000 0.555 289 S N -0.061 115.530 115.700 -0.183 0.000 2.402 289 S HA -0.037 4.434 4.470 0.001 0.000 0.229 289 S C 1.889 176.458 174.600 -0.051 0.000 1.021 289 S CA 0.759 58.810 58.200 -0.248 0.000 0.974 289 S CB 0.129 63.288 63.200 -0.068 0.000 0.800 289 S HN 0.347 nan 8.310 nan 0.000 0.484 290 L N 0.944 122.174 121.223 0.012 0.000 2.056 290 L HA -0.071 4.269 4.340 0.001 0.000 0.207 290 L C 2.805 179.822 176.870 0.243 0.000 1.078 290 L CA 1.177 56.104 54.840 0.145 0.000 0.749 290 L CB -0.724 41.352 42.059 0.029 0.000 0.901 290 L HN 0.302 nan 8.230 nan 0.000 0.433 291 A N -0.545 122.348 122.820 0.123 0.000 1.902 291 A HA -0.287 4.033 4.320 0.001 0.000 0.217 291 A C 2.224 179.851 177.584 0.073 0.000 1.181 291 A CA 1.607 53.704 52.037 0.099 0.000 0.623 291 A CB -0.910 18.131 19.000 0.068 0.000 0.818 291 A HN 0.478 nan 8.150 nan 0.000 0.443 292 Y N 1.259 121.505 120.300 -0.090 0.000 2.181 292 Y HA -0.180 4.370 4.550 0.001 0.000 0.288 292 Y C 2.595 178.505 175.900 0.016 0.000 1.146 292 Y CA 2.308 60.338 58.100 -0.116 0.000 1.164 292 Y CB -0.674 37.505 38.460 -0.469 0.000 0.982 292 Y HN 0.302 nan 8.280 nan 0.000 0.515 293 T N 0.542 115.250 114.554 0.256 0.000 2.788 293 T HA -0.197 4.153 4.350 0.001 0.000 0.268 293 T C 1.860 176.498 174.700 -0.104 0.000 1.044 293 T CA 1.691 63.928 62.100 0.228 0.000 1.139 293 T CB -0.242 68.849 68.868 0.370 0.000 0.867 293 T HN 0.288 nan 8.240 nan 0.000 0.454 294 K N 1.311 121.606 120.400 -0.176 0.000 2.057 294 K HA -0.118 4.202 4.320 0.001 0.000 0.207 294 K C 2.354 178.814 176.600 -0.233 0.000 1.049 294 K CA 1.246 57.310 56.287 -0.372 0.000 0.931 294 K CB -0.191 32.172 32.500 -0.228 0.000 0.714 294 K HN 0.270 nan 8.250 nan 0.000 0.440 295 N N -0.162 118.437 118.700 -0.168 0.000 2.309 295 N HA -0.172 4.569 4.740 0.001 0.000 0.182 295 N C 1.759 177.153 175.510 -0.193 0.000 1.018 295 N CA 0.803 53.749 53.050 -0.172 0.000 0.876 295 N CB -0.032 38.352 38.487 -0.172 0.000 0.972 295 N HN 0.172 nan 8.380 nan 0.000 0.434 296 F N 1.552 121.282 119.950 -0.365 0.000 2.128 296 F HA 0.066 4.593 4.527 0.001 0.000 0.295 296 F C 2.220 177.840 175.800 -0.300 0.000 1.100 296 F CA 0.852 58.648 58.000 -0.339 0.000 1.260 296 F CB -0.105 38.678 39.000 -0.362 0.000 1.009 296 F HN -0.053 nan 8.300 nan 0.000 0.476 297 I N 0.306 120.784 120.570 -0.153 0.000 2.208 297 I HA -0.375 3.795 4.170 0.001 0.000 0.245 297 I C 1.946 177.941 176.117 -0.204 0.000 1.097 297 I CA 1.940 63.122 61.300 -0.198 0.000 1.363 297 I CB -0.801 37.050 38.000 -0.247 0.000 1.051 297 I HN 0.211 nan 8.210 nan 0.000 0.413 298 N N 0.184 118.765 118.700 -0.198 0.000 2.084 298 N HA -0.227 4.513 4.740 0.001 0.000 0.190 298 N C 1.912 177.319 175.510 -0.172 0.000 1.030 298 N CA 1.078 54.032 53.050 -0.161 0.000 0.849 298 N CB -0.075 38.328 38.487 -0.140 0.000 1.012 298 N HN 0.420 nan 8.380 nan 0.000 0.423 299 Q N 0.503 120.161 119.800 -0.236 0.000 2.124 299 Q HA -0.102 4.239 4.340 0.001 0.000 0.202 299 Q C 2.122 177.969 176.000 -0.255 0.000 0.977 299 Q CA 0.916 56.568 55.803 -0.253 0.000 0.850 299 Q CB -0.044 28.482 28.738 -0.353 0.000 0.901 299 Q HN 0.445 nan 8.270 nan 0.000 0.429 300 L N -0.277 120.757 121.223 -0.315 0.000 2.056 300 L HA -0.165 4.175 4.340 0.001 0.000 0.207 300 L C 2.312 179.090 176.870 -0.153 0.000 1.078 300 L CA 0.745 55.432 54.840 -0.255 0.000 0.749 300 L CB -0.387 41.520 42.059 -0.253 0.000 0.901 300 L HN 0.093 nan 8.230 nan 0.000 0.433 301 V N -0.016 119.822 119.914 -0.125 0.000 2.515 301 V HA -0.221 3.900 4.120 0.001 0.000 0.250 301 V C 2.089 178.164 176.094 -0.032 0.000 1.058 301 V CA 1.477 63.739 62.300 -0.063 0.000 1.064 301 V CB -0.684 31.105 31.823 -0.057 0.000 0.675 301 V HN 0.485 nan 8.190 nan 0.000 0.461 302 N N 0.050 118.717 118.700 -0.055 0.000 2.364 302 N HA -0.090 4.651 4.740 0.001 0.000 0.183 302 N C 1.681 177.197 175.510 0.010 0.000 1.022 302 N CA 1.245 54.279 53.050 -0.027 0.000 0.883 302 N CB -0.320 38.139 38.487 -0.047 0.000 0.965 302 N HN 0.467 nan 8.380 nan 0.000 0.438 303 M N -0.330 119.276 119.600 0.010 0.000 2.374 303 M HA 0.006 4.487 4.480 0.001 0.000 0.264 303 M C 1.565 177.992 176.300 0.211 0.000 1.067 303 M CA 0.945 56.308 55.300 0.104 0.000 1.103 303 M CB 0.047 32.669 32.600 0.037 0.000 1.402 303 M HN 0.086 nan 8.290 nan 0.000 0.444 304 I N -0.479 120.174 120.570 0.139 0.000 2.512 304 I HA -0.140 4.030 4.170 0.001 0.000 0.247 304 I C 2.043 178.229 176.117 0.114 0.000 1.094 304 I CA 0.811 62.225 61.300 0.190 0.000 1.427 304 I CB -0.244 37.870 38.000 0.190 0.000 1.149 304 I HN 0.120 nan 8.210 nan 0.000 0.438 305 K N 0.901 121.342 120.400 0.068 0.000 2.360 305 K HA -0.078 4.242 4.320 0.001 0.000 0.201 305 K C 0.456 177.072 176.600 0.027 0.000 1.046 305 K CA 0.879 57.189 56.287 0.039 0.000 0.945 305 K CB -0.028 32.485 32.500 0.021 0.000 0.750 305 K HN 0.244 nan 8.250 nan 0.000 0.464 306 N N 1.250 119.970 118.700 0.033 0.000 2.467 306 N HA -0.016 4.724 4.740 0.001 0.000 0.278 306 N C -0.965 174.552 175.510 0.012 0.000 1.306 306 N CA 0.145 53.204 53.050 0.016 0.000 0.905 306 N CB 0.833 39.325 38.487 0.009 0.000 1.236 306 N HN 0.083 nan 8.380 nan 0.000 0.509 307 D N 0.137 120.546 120.400 0.016 0.000 3.139 307 D HA 0.183 4.823 4.640 0.001 0.000 0.268 307 D C 0.804 177.066 176.300 -0.062 0.000 1.322 307 D CA -0.265 53.714 54.000 -0.035 0.000 0.940 307 D CB -0.084 40.721 40.800 0.009 0.000 1.050 307 D HN -0.044 nan 8.370 nan 0.000 0.503 308 N N 0.924 119.591 118.700 -0.054 0.000 2.289 308 N HA -0.135 4.605 4.740 0.001 0.000 0.184 308 N C 1.067 176.534 175.510 -0.071 0.000 1.016 308 N CA 0.682 53.701 53.050 -0.051 0.000 0.872 308 N CB 0.175 38.639 38.487 -0.039 0.000 0.973 308 N HN 0.523 nan 8.380 nan 0.000 0.433 309 E N 1.026 121.164 120.200 -0.104 0.000 2.268 309 E HA -0.047 4.303 4.350 0.001 0.000 0.195 309 E C -0.074 176.438 176.600 -0.146 0.000 0.995 309 E CA 0.175 56.499 56.400 -0.126 0.000 0.836 309 E CB -0.244 29.357 29.700 -0.165 0.000 0.763 309 E HN 0.277 nan 8.360 nan 0.000 0.491 310 N N 0.823 119.433 118.700 -0.149 0.000 2.756 310 N HA -0.202 4.538 4.740 0.001 0.000 0.248 310 N C 0.701 176.050 175.510 -0.268 0.000 1.062 310 N CA 1.042 54.016 53.050 -0.127 0.000 0.696 310 N CB -0.958 37.501 38.487 -0.047 0.000 0.946 310 N HN 0.345 nan 8.380 nan 0.000 0.548 311 K N -0.411 119.742 120.400 -0.411 0.000 2.067 311 K HA -0.033 4.287 4.320 0.001 0.000 0.203 311 K C 1.521 177.826 176.600 -0.493 0.000 1.048 311 K CA 1.029 56.961 56.287 -0.591 0.000 0.954 311 K CB 0.057 32.104 32.500 -0.756 0.000 0.737 311 K HN 0.383 nan 8.250 nan 0.000 0.444 312 Y N 0.832 121.116 120.300 -0.027 0.000 2.301 312 Y HA 0.163 4.713 4.550 0.001 0.000 0.295 312 Y C 0.959 176.942 175.900 0.138 0.000 1.126 312 Y CA -0.724 57.451 58.100 0.126 0.000 1.154 312 Y CB 0.076 38.645 38.460 0.182 0.000 1.075 312 Y HN -0.137 nan 8.280 nan 0.000 0.534 313 L N 3.086 124.375 121.223 0.110 0.000 2.482 313 L HA 0.078 4.418 4.340 0.001 0.000 0.273 313 L C -1.855 175.042 176.870 0.046 0.000 1.228 313 L CA -1.927 52.840 54.840 -0.121 0.000 0.827 313 L CB 0.022 42.017 42.059 -0.108 0.000 1.099 313 L HN -0.046 nan 8.230 nan 0.000 0.494 314 P HA 0.000 nan 4.420 nan 0.000 0.216 314 P CA 0.000 63.040 63.100 -0.100 0.000 0.800 314 P CB 0.000 31.607 31.700 -0.155 0.000 0.726