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 3hzr_1_A DATA FIRST_RESID 8 DATA SEQUENCE PSQLLQSFTT RTTDYNQLIN SVGINAITPQ QIQRIEKLSG KAPHHYLSRG DATA SEQUENCE VFLAEKSLDK FLDDVEAKKP TFIFIQKYPQ KEVALEEYIT LEFARYLQDA DATA SEQUENCE FNIQVIIQIL DDIKVLNREA TINEASKMSN DLMKYILAFG FNEDKTFIYT DATA SEQUENCE DYQYFGKMYR TISLVEKATA YNVVQPFFNF EYSDNIGKLA SPSIMTASMF DATA SEQUENCE SQSYSHFFSS PARCLVLDSI KNVQFHSIID QIATTLNFIQ PTVLFHKMVP DATA SEQUENCE LLSGVTKFDI PSDHNSILLS DNAKQVERKI NKLAFSGGRN TTEEHKKLGG DATA SEQUENCE QCDIDVSFQL LNIFSSDNAQ VKDVEEKYSK GELLSGELKK IVSASMKDFI DATA SEQUENCE VAYDAKKKPI TTAYLKAYIS KTKF 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.299 177.300 -0.003 0.000 1.155 8 P CA 0.000 63.097 63.100 -0.006 0.000 0.800 8 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 9 S N -0.253 115.451 115.700 0.007 0.000 3.823 9 S HA 0.283 4.754 4.470 0.002 0.000 0.560 9 S C -0.062 174.544 174.600 0.008 0.000 0.724 9 S CA 1.244 59.461 58.200 0.029 0.000 1.394 9 S CB -1.610 61.610 63.200 0.033 0.000 0.856 9 S HN 0.800 nan 8.310 nan 0.000 0.768 10 Q N 1.971 121.763 119.800 -0.013 0.000 2.418 10 Q HA 0.866 5.207 4.340 0.002 0.000 0.276 10 Q C 0.230 176.117 176.000 -0.189 0.000 1.081 10 Q CA -0.322 55.428 55.803 -0.088 0.000 0.864 10 Q CB 0.400 29.081 28.738 -0.096 0.000 1.384 10 Q HN 1.755 nan 8.270 nan 0.000 0.467 11 L N -1.477 119.563 121.223 -0.305 0.000 2.474 11 L HA 0.678 5.020 4.340 0.002 0.000 0.259 11 L C 1.302 177.874 176.870 -0.497 0.000 1.232 11 L CA 0.426 54.933 54.840 -0.555 0.000 0.821 11 L CB -0.186 41.619 42.059 -0.424 0.000 1.108 11 L HN 1.178 nan 8.230 nan 0.000 0.495 12 L N 1.946 122.783 121.223 -0.642 0.000 3.327 12 L HA 0.015 4.356 4.340 0.002 0.000 0.271 12 L C 1.604 178.343 176.870 -0.219 0.000 1.182 12 L CA 1.388 56.002 54.840 -0.376 0.000 0.964 12 L CB -2.464 39.383 42.059 -0.354 0.000 1.300 12 L HN 0.935 nan 8.230 nan 0.000 0.416 13 Q N -0.869 118.836 119.800 -0.159 0.000 2.242 13 Q HA 0.210 4.551 4.340 0.002 0.000 0.246 13 Q C 0.036 176.109 176.000 0.122 0.000 0.883 13 Q CA 0.189 55.996 55.803 0.007 0.000 0.984 13 Q CB -0.182 28.476 28.738 -0.132 0.000 1.096 13 Q HN 0.603 nan 8.270 nan 0.000 0.452 14 S N 1.244 116.957 115.700 0.022 0.000 2.546 14 S HA 0.244 4.716 4.470 0.002 0.000 0.290 14 S C -0.768 173.925 174.600 0.155 0.000 1.290 14 S CA 0.084 58.306 58.200 0.037 0.000 1.069 14 S CB 0.059 63.221 63.200 -0.062 0.000 0.846 14 S HN 0.404 nan 8.310 nan 0.000 0.495 15 F N 0.927 120.803 119.950 -0.124 0.000 2.577 15 F HA 0.632 5.161 4.527 0.002 0.000 0.318 15 F C 0.810 176.569 175.800 -0.068 0.000 1.065 15 F CA -0.435 57.517 58.000 -0.081 0.000 0.929 15 F CB 2.351 41.326 39.000 -0.042 0.000 1.237 15 F HN 0.689 nan 8.300 nan 0.000 0.468 16 T N -1.896 112.597 114.554 -0.102 0.000 2.612 16 T HA 0.715 5.066 4.350 0.002 0.000 0.296 16 T C -0.775 173.865 174.700 -0.100 0.000 1.148 16 T CA -0.607 61.433 62.100 -0.101 0.000 1.077 16 T CB 1.616 70.376 68.868 -0.180 0.000 1.591 16 T HN 0.793 nan 8.240 nan 0.000 0.479 17 T N -1.460 113.037 114.554 -0.095 0.000 3.097 17 T HA 0.632 4.983 4.350 0.002 0.000 0.332 17 T C 0.181 174.827 174.700 -0.090 0.000 1.269 17 T CA 0.565 62.619 62.100 -0.077 0.000 1.076 17 T CB 1.902 70.758 68.868 -0.020 0.000 1.209 17 T HN 1.412 nan 8.240 nan 0.000 0.474 18 R N 1.213 121.649 120.500 -0.107 0.000 1.633 18 R HA -0.201 4.140 4.340 0.002 0.000 0.095 18 R C -0.254 175.967 176.300 -0.132 0.000 0.926 18 R CA 2.428 58.464 56.100 -0.108 0.000 1.938 18 R CB -2.288 27.969 30.300 -0.072 0.000 0.482 18 R HN 1.311 nan 8.270 nan 0.000 0.704 19 T N -2.117 112.363 114.554 -0.123 0.000 2.787 19 T HA 0.502 4.853 4.350 0.002 0.000 0.297 19 T C -0.299 174.303 174.700 -0.164 0.000 1.221 19 T CA -0.169 61.854 62.100 -0.129 0.000 1.006 19 T CB 1.936 70.755 68.868 -0.082 0.000 1.328 19 T HN 0.432 nan 8.240 nan 0.000 0.509 20 T N -1.035 113.382 114.554 -0.228 0.000 2.795 20 T HA 0.328 4.679 4.350 0.002 0.000 0.282 20 T C 0.645 175.042 174.700 -0.505 0.000 0.980 20 T CA -0.529 61.335 62.100 -0.393 0.000 1.012 20 T CB 1.342 69.904 68.868 -0.509 0.000 0.936 20 T HN 0.731 nan 8.240 nan 0.000 0.457 21 D N 2.074 122.263 120.400 -0.352 0.000 2.075 21 D HA -0.147 4.494 4.640 0.002 0.000 0.196 21 D C 0.271 176.515 176.300 -0.093 0.000 0.985 21 D CA 1.819 55.712 54.000 -0.177 0.000 0.834 21 D CB -0.013 40.730 40.800 -0.095 0.000 0.987 21 D HN 0.786 nan 8.370 nan 0.000 0.452 22 Y N -1.072 119.199 120.300 -0.048 0.000 2.714 22 Y HA -0.280 4.271 4.550 0.002 0.000 0.473 22 Y C 1.783 177.654 175.900 -0.049 0.000 1.371 22 Y CA 0.971 59.037 58.100 -0.056 0.000 2.363 22 Y CB -2.004 36.426 38.460 -0.050 0.000 1.027 22 Y HN 0.098 nan 8.280 nan 0.000 0.516 23 N N 0.977 119.749 118.700 0.120 0.000 2.142 23 N HA -0.110 4.632 4.740 0.002 0.000 0.186 23 N C 1.526 177.052 175.510 0.026 0.000 1.023 23 N CA 1.847 54.933 53.050 0.059 0.000 0.852 23 N CB -0.382 38.131 38.487 0.045 0.000 0.998 23 N HN 0.673 nan 8.380 nan 0.000 0.424 24 Q N 0.042 119.848 119.800 0.010 0.000 2.119 24 Q HA -0.028 4.313 4.340 0.002 0.000 0.201 24 Q C 1.907 177.897 176.000 -0.017 0.000 0.972 24 Q CA 0.583 56.381 55.803 -0.008 0.000 0.847 24 Q CB -0.107 28.620 28.738 -0.017 0.000 0.903 24 Q HN 0.198 nan 8.270 nan 0.000 0.433 25 L N 0.763 121.974 121.223 -0.021 0.000 1.976 25 L HA -0.151 4.191 4.340 0.002 0.000 0.209 25 L C 1.930 178.783 176.870 -0.030 0.000 1.071 25 L CA 1.672 56.492 54.840 -0.032 0.000 0.746 25 L CB -0.690 41.347 42.059 -0.037 0.000 0.890 25 L HN 0.242 nan 8.230 nan 0.000 0.432 26 I N 0.143 120.710 120.570 -0.005 0.000 2.248 26 I HA -0.382 3.789 4.170 0.002 0.000 0.248 26 I C 1.960 178.060 176.117 -0.028 0.000 1.107 26 I CA 1.543 62.827 61.300 -0.027 0.000 1.373 26 I CB -0.381 37.619 38.000 0.001 0.000 1.055 26 I HN 0.457 nan 8.210 nan 0.000 0.418 27 N N 0.144 118.836 118.700 -0.013 0.000 2.173 27 N HA -0.088 4.654 4.740 0.002 0.000 0.184 27 N C 1.910 177.410 175.510 -0.017 0.000 1.025 27 N CA 1.324 54.368 53.050 -0.011 0.000 0.852 27 N CB -0.379 38.106 38.487 -0.003 0.000 0.998 27 N HN 0.144 nan 8.380 nan 0.000 0.427 28 S N 0.035 115.723 115.700 -0.020 0.000 2.419 28 S HA -0.022 4.449 4.470 0.002 0.000 0.233 28 S C 2.027 176.611 174.600 -0.027 0.000 1.016 28 S CA 0.488 58.675 58.200 -0.021 0.000 0.974 28 S CB -0.139 63.048 63.200 -0.021 0.000 0.786 28 S HN 0.078 nan 8.310 nan 0.000 0.492 29 V N 0.596 120.484 119.914 -0.044 0.000 2.719 29 V HA 0.165 4.287 4.120 0.002 0.000 0.252 29 V C 1.429 177.495 176.094 -0.046 0.000 1.065 29 V CA 0.834 63.099 62.300 -0.059 0.000 1.086 29 V CB -1.229 30.525 31.823 -0.114 0.000 0.700 29 V HN 0.616 nan 8.190 nan 0.000 0.467 30 G N 1.781 110.560 108.800 -0.035 0.000 2.473 30 G HA2 -0.199 3.763 3.960 0.002 0.000 0.289 30 G HA3 -0.199 3.763 3.960 0.002 0.000 0.289 30 G C -0.365 174.526 174.900 -0.015 0.000 1.084 30 G CA 0.359 45.449 45.100 -0.017 0.000 1.215 30 G HN 0.909 nan 8.290 nan 0.000 0.527 31 I N -2.894 117.664 120.570 -0.020 0.000 2.841 31 I HA 0.536 4.707 4.170 0.002 0.000 0.298 31 I C -0.494 175.631 176.117 0.013 0.000 1.304 31 I CA -1.557 59.745 61.300 0.003 0.000 1.019 31 I CB 1.824 39.814 38.000 -0.018 0.000 1.282 31 I HN 0.021 nan 8.210 nan 0.000 0.432 32 N N 2.814 121.538 118.700 0.039 0.000 2.524 32 N HA 0.514 5.255 4.740 0.002 0.000 0.283 32 N C -0.127 175.413 175.510 0.050 0.000 1.142 32 N CA -0.369 52.705 53.050 0.039 0.000 0.984 32 N CB 2.051 40.563 38.487 0.042 0.000 1.155 32 N HN 0.850 nan 8.380 nan 0.000 0.467 33 A N 1.641 124.485 122.820 0.039 0.000 2.407 33 A HA 0.268 4.590 4.320 0.002 0.000 0.248 33 A C 0.610 178.226 177.584 0.053 0.000 1.082 33 A CA -0.435 51.626 52.037 0.041 0.000 0.785 33 A CB -0.065 18.951 19.000 0.027 0.000 1.020 33 A HN 0.687 nan 8.150 nan 0.000 0.489 34 I N 2.676 123.284 120.570 0.063 0.000 2.576 34 I HA 0.006 4.177 4.170 0.002 0.000 0.288 34 I C 1.349 177.503 176.117 0.062 0.000 1.126 34 I CA 0.167 61.512 61.300 0.074 0.000 1.362 34 I CB -0.124 37.932 38.000 0.093 0.000 1.419 34 I HN 0.812 nan 8.210 nan 0.000 0.533 35 T N 4.292 118.881 114.554 0.058 0.000 2.903 35 T HA 0.119 4.470 4.350 0.002 0.000 0.314 35 T C -1.674 173.061 174.700 0.058 0.000 1.078 35 T CA -1.319 60.812 62.100 0.051 0.000 1.114 35 T CB 0.986 69.882 68.868 0.047 0.000 0.987 35 T HN 0.321 nan 8.240 nan 0.000 0.548 36 P HA -0.063 nan 4.420 nan 0.000 0.218 36 P C 1.784 179.121 177.300 0.062 0.000 1.149 36 P CA 0.980 64.114 63.100 0.057 0.000 0.817 36 P CB 0.023 31.751 31.700 0.047 0.000 0.785 37 Q N -0.214 119.619 119.800 0.055 0.000 2.077 37 Q HA -0.249 4.092 4.340 0.002 0.000 0.206 37 Q C 2.321 178.361 176.000 0.066 0.000 0.989 37 Q CA 1.560 57.395 55.803 0.055 0.000 0.853 37 Q CB -0.582 28.183 28.738 0.045 0.000 0.907 37 Q HN 0.440 nan 8.270 nan 0.000 0.418 38 Q N 0.220 120.062 119.800 0.071 0.000 2.112 38 Q HA -0.177 4.164 4.340 0.002 0.000 0.206 38 Q C 2.140 178.206 176.000 0.109 0.000 0.987 38 Q CA 1.253 57.108 55.803 0.086 0.000 0.858 38 Q CB -0.171 28.618 28.738 0.086 0.000 0.905 38 Q HN 0.461 nan 8.270 nan 0.000 0.420 39 I N 0.589 121.225 120.570 0.109 0.000 2.286 39 I HA -0.296 3.876 4.170 0.002 0.000 0.248 39 I C 2.184 178.375 176.117 0.124 0.000 1.115 39 I CA 1.280 62.657 61.300 0.129 0.000 1.392 39 I CB -0.451 37.617 38.000 0.115 0.000 1.065 39 I HN 0.336 nan 8.210 nan 0.000 0.418 40 Q N 0.482 120.341 119.800 0.098 0.000 2.016 40 Q HA -0.203 4.139 4.340 0.002 0.000 0.200 40 Q C 2.360 178.418 176.000 0.098 0.000 0.978 40 Q CA 1.249 57.106 55.803 0.089 0.000 0.833 40 Q CB -0.287 28.493 28.738 0.069 0.000 0.895 40 Q HN 0.373 nan 8.270 nan 0.000 0.427 41 R N 0.848 121.405 120.500 0.094 0.000 2.119 41 R HA -0.197 4.144 4.340 0.002 0.000 0.246 41 R C 2.148 178.530 176.300 0.138 0.000 1.146 41 R CA 1.471 57.628 56.100 0.095 0.000 0.962 41 R CB -0.295 30.052 30.300 0.078 0.000 0.863 41 R HN 0.273 nan 8.270 nan 0.000 0.442 42 I N 0.352 121.028 120.570 0.176 0.000 2.142 42 I HA -0.290 3.881 4.170 0.002 0.000 0.240 42 I C 2.574 178.809 176.117 0.196 0.000 1.078 42 I CA 1.598 63.050 61.300 0.254 0.000 1.343 42 I CB -0.462 37.697 38.000 0.266 0.000 1.046 42 I HN 0.397 nan 8.210 nan 0.000 0.405 43 E N 1.402 121.696 120.200 0.157 0.000 2.070 43 E HA -0.277 4.074 4.350 0.002 0.000 0.197 43 E C 2.174 178.837 176.600 0.105 0.000 1.004 43 E CA 1.549 58.025 56.400 0.127 0.000 0.805 43 E CB 0.088 29.853 29.700 0.109 0.000 0.744 43 E HN 0.398 nan 8.360 nan 0.000 0.451 44 K N 0.135 120.595 120.400 0.100 0.000 2.001 44 K HA -0.183 4.138 4.320 0.002 0.000 0.214 44 K C 2.337 178.992 176.600 0.091 0.000 1.050 44 K CA 1.670 58.006 56.287 0.082 0.000 0.934 44 K CB -0.293 32.249 32.500 0.070 0.000 0.718 44 K HN 0.216 nan 8.250 nan 0.000 0.443 45 L N 1.144 122.443 121.223 0.127 0.000 2.156 45 L HA -0.139 4.202 4.340 0.002 0.000 0.208 45 L C 2.693 179.666 176.870 0.171 0.000 1.095 45 L CA 1.118 56.053 54.840 0.159 0.000 0.770 45 L CB -0.558 41.625 42.059 0.205 0.000 0.914 45 L HN 0.290 nan 8.230 nan 0.000 0.439 46 S N -0.023 115.754 115.700 0.128 0.000 2.423 46 S HA -0.066 4.406 4.470 0.002 0.000 0.231 46 S C 1.719 176.327 174.600 0.014 0.000 1.014 46 S CA 0.640 58.833 58.200 -0.012 0.000 0.965 46 S CB -0.525 62.622 63.200 -0.089 0.000 0.785 46 S HN 0.529 nan 8.310 nan 0.000 0.495 47 G N 0.884 109.713 108.800 0.048 0.000 2.225 47 G HA2 -0.215 3.746 3.960 0.002 0.000 0.267 47 G HA3 -0.215 3.746 3.960 0.002 0.000 0.267 47 G C -0.021 174.904 174.900 0.041 0.000 1.024 47 G CA 0.605 45.730 45.100 0.042 0.000 0.784 47 G HN 1.440 nan 8.290 nan 0.000 0.507 48 K N -2.809 117.625 120.400 0.056 0.000 2.575 48 K HA 0.926 5.248 4.320 0.002 0.000 0.279 48 K C 0.150 176.805 176.600 0.092 0.000 0.969 48 K CA -0.074 56.255 56.287 0.069 0.000 0.868 48 K CB 0.714 33.261 32.500 0.077 0.000 1.457 48 K HN 1.875 nan 8.250 nan 0.000 0.426 49 A N 1.728 124.596 122.820 0.080 0.000 2.561 49 A HA 0.453 4.774 4.320 0.002 0.000 0.234 49 A C -1.994 175.649 177.584 0.098 0.000 1.055 49 A CA -0.358 51.723 52.037 0.072 0.000 0.756 49 A CB -1.036 17.990 19.000 0.043 0.000 0.986 49 A HN 0.664 nan 8.150 nan 0.000 0.505 50 P HA 0.128 nan 4.420 nan 0.000 0.274 50 P C -0.027 177.261 177.300 -0.019 0.000 1.231 50 P CA -0.200 62.964 63.100 0.107 0.000 0.790 50 P CB 0.380 32.152 31.700 0.121 0.000 0.951 51 H N 2.492 121.358 119.070 -0.340 0.000 2.707 51 H HA -0.010 4.548 4.556 0.002 0.000 0.359 51 H C 1.555 176.801 175.328 -0.137 0.000 1.113 51 H CA 0.349 56.116 56.048 -0.469 0.000 1.422 51 H CB 0.825 30.009 29.762 -0.963 0.000 1.443 51 H HN 0.632 nan 8.280 nan 0.000 0.591 52 H N 3.758 122.703 119.070 -0.208 0.000 2.529 52 H HA -0.107 4.450 4.556 0.002 0.000 0.277 52 H C 1.166 176.608 175.328 0.189 0.000 0.999 52 H CA 0.635 56.678 56.048 -0.008 0.000 1.256 52 H CB -0.418 29.304 29.762 -0.066 0.000 1.402 52 H HN 0.678 nan 8.280 nan 0.000 0.566 53 Y N 0.989 121.080 120.300 -0.348 0.000 2.333 53 Y HA -0.122 4.429 4.550 0.002 0.000 0.290 53 Y C 2.565 178.373 175.900 -0.154 0.000 1.144 53 Y CA 0.388 58.329 58.100 -0.266 0.000 1.228 53 Y CB 0.199 38.453 38.460 -0.343 0.000 0.985 53 Y HN 0.129 nan 8.280 nan 0.000 0.542 54 L N -0.980 120.312 121.223 0.115 0.000 2.145 54 L HA -0.145 4.196 4.340 0.002 0.000 0.201 54 L C 2.680 179.604 176.870 0.089 0.000 1.075 54 L CA 1.156 56.068 54.840 0.120 0.000 0.773 54 L CB -0.468 41.716 42.059 0.210 0.000 0.936 54 L HN 0.174 nan 8.230 nan 0.000 0.451 55 S N -0.006 115.748 115.700 0.090 0.000 2.383 55 S HA -0.150 4.321 4.470 0.002 0.000 0.227 55 S C 1.933 176.564 174.600 0.051 0.000 1.026 55 S CA 0.662 58.906 58.200 0.073 0.000 0.981 55 S CB -0.283 62.962 63.200 0.076 0.000 0.818 55 S HN 0.349 nan 8.310 nan 0.000 0.472 56 R N 0.912 121.439 120.500 0.046 0.000 2.334 56 R HA 0.275 4.616 4.340 0.002 0.000 0.220 56 R C 1.176 177.449 176.300 -0.045 0.000 0.917 56 R CA 0.355 56.459 56.100 0.007 0.000 1.073 56 R CB -0.230 30.073 30.300 0.006 0.000 1.056 56 R HN 0.603 nan 8.270 nan 0.000 0.506 57 G N 1.094 109.870 108.800 -0.040 0.000 2.246 57 G HA2 -0.247 3.714 3.960 0.002 0.000 0.273 57 G HA3 -0.247 3.714 3.960 0.002 0.000 0.273 57 G C 0.741 175.532 174.900 -0.183 0.000 1.055 57 G CA 0.291 45.344 45.100 -0.078 0.000 0.851 57 G HN 0.195 nan 8.290 nan 0.000 0.500 58 V N -1.159 118.611 119.914 -0.242 0.000 2.343 58 V HA 0.052 4.173 4.120 0.002 0.000 0.247 58 V C 1.454 177.267 176.094 -0.470 0.000 1.051 58 V CA 1.654 63.683 62.300 -0.451 0.000 1.036 58 V CB -0.357 31.021 31.823 -0.740 0.000 0.654 58 V HN 0.391 nan 8.190 nan 0.000 0.451 59 F N 0.403 120.166 119.950 -0.312 0.000 2.391 59 F HA 0.420 4.948 4.527 0.002 0.000 0.359 59 F C 0.770 176.493 175.800 -0.129 0.000 1.122 59 F CA -0.431 57.444 58.000 -0.208 0.000 1.120 59 F CB 1.109 39.932 39.000 -0.295 0.000 1.142 59 F HN -0.050 nan 8.300 nan 0.000 0.483 60 L N 1.010 122.239 121.223 0.010 0.000 2.547 60 L HA 0.693 5.035 4.340 0.002 0.000 0.218 60 L C 0.645 177.544 176.870 0.048 0.000 1.048 60 L CA -0.113 54.712 54.840 -0.025 0.000 0.859 60 L CB -0.240 41.715 42.059 -0.174 0.000 1.128 60 L HN 0.419 nan 8.230 nan 0.000 0.483 61 A N 0.314 123.203 122.820 0.116 0.000 2.346 61 A HA 0.800 5.121 4.320 0.002 0.000 0.313 61 A C -1.005 176.750 177.584 0.285 0.000 1.140 61 A CA -0.373 51.766 52.037 0.171 0.000 0.826 61 A CB 1.386 20.454 19.000 0.114 0.000 1.332 61 A HN 0.252 nan 8.150 nan 0.000 0.457 62 E N 0.439 120.789 120.200 0.251 0.000 2.366 62 E HA 0.361 4.712 4.350 0.002 0.000 0.278 62 E C -0.911 175.797 176.600 0.180 0.000 0.923 62 E CA -0.469 56.032 56.400 0.169 0.000 0.761 62 E CB 2.046 31.808 29.700 0.102 0.000 1.231 62 E HN 0.628 nan 8.360 nan 0.000 0.443 63 K N 1.213 121.682 120.400 0.116 0.000 2.218 63 K HA 0.258 4.579 4.320 0.002 0.000 0.214 63 K C 0.503 177.137 176.600 0.057 0.000 1.033 63 K CA 0.393 56.745 56.287 0.108 0.000 0.949 63 K CB 0.370 32.928 32.500 0.097 0.000 0.993 63 K HN 0.305 nan 8.250 nan 0.000 0.464 64 S N 1.299 117.014 115.700 0.024 0.000 2.668 64 S HA 0.223 4.695 4.470 0.002 0.000 0.244 64 S C 0.527 175.156 174.600 0.048 0.000 1.140 64 S CA -0.319 57.902 58.200 0.036 0.000 1.134 64 S CB 0.553 63.775 63.200 0.037 0.000 0.954 64 S HN 0.259 nan 8.310 nan 0.000 0.490 65 L N 1.121 122.369 121.223 0.042 0.000 2.046 65 L HA -0.137 4.204 4.340 0.002 0.000 0.208 65 L C 1.659 178.581 176.870 0.088 0.000 1.077 65 L CA 1.555 56.430 54.840 0.058 0.000 0.747 65 L CB -0.140 41.949 42.059 0.049 0.000 0.896 65 L HN 0.294 nan 8.230 nan 0.000 0.432 66 D N 0.239 120.675 120.400 0.060 0.000 2.116 66 D HA -0.228 4.413 4.640 0.002 0.000 0.193 66 D C 2.148 178.465 176.300 0.029 0.000 0.998 66 D CA 1.383 55.408 54.000 0.042 0.000 0.836 66 D CB -0.020 40.800 40.800 0.033 0.000 0.951 66 D HN 0.344 nan 8.370 nan 0.000 0.449 67 K N -0.362 120.060 120.400 0.037 0.000 2.057 67 K HA -0.132 4.189 4.320 0.002 0.000 0.207 67 K C 2.120 178.720 176.600 0.001 0.000 1.049 67 K CA 0.632 56.929 56.287 0.016 0.000 0.931 67 K CB -0.289 32.228 32.500 0.028 0.000 0.714 67 K HN 0.111 nan 8.250 nan 0.000 0.440 68 F N 1.612 121.504 119.950 -0.097 0.000 2.186 68 F HA -0.111 4.418 4.527 0.002 0.000 0.299 68 F C 1.698 177.382 175.800 -0.193 0.000 1.090 68 F CA 1.117 59.031 58.000 -0.143 0.000 1.307 68 F CB 0.041 38.950 39.000 -0.152 0.000 1.019 68 F HN -0.103 nan 8.300 nan 0.000 0.489 69 L N -0.400 120.799 121.223 -0.042 0.000 2.072 69 L HA -0.179 4.162 4.340 0.002 0.000 0.205 69 L C 2.137 178.888 176.870 -0.199 0.000 1.079 69 L CA 1.062 55.805 54.840 -0.161 0.000 0.752 69 L CB -0.827 41.207 42.059 -0.042 0.000 0.906 69 L HN 0.006 nan 8.230 nan 0.000 0.436 70 D N 0.339 120.661 120.400 -0.130 0.000 2.149 70 D HA -0.214 4.427 4.640 0.002 0.000 0.194 70 D C 1.703 177.894 176.300 -0.181 0.000 1.001 70 D CA 1.467 55.395 54.000 -0.121 0.000 0.849 70 D CB -0.178 40.575 40.800 -0.078 0.000 0.939 70 D HN 0.333 nan 8.370 nan 0.000 0.449 71 D N -0.065 120.175 120.400 -0.267 0.000 2.103 71 D HA -0.072 4.569 4.640 0.002 0.000 0.199 71 D C 2.408 178.485 176.300 -0.371 0.000 0.978 71 D CA 0.321 54.132 54.000 -0.315 0.000 0.829 71 D CB -0.347 40.217 40.800 -0.393 0.000 0.981 71 D HN 0.052 nan 8.370 nan 0.000 0.464 72 V N 1.166 120.756 119.914 -0.540 0.000 2.287 72 V HA -0.262 3.860 4.120 0.002 0.000 0.248 72 V C 2.462 178.382 176.094 -0.290 0.000 1.053 72 V CA 1.975 63.973 62.300 -0.503 0.000 1.027 72 V CB -0.504 30.870 31.823 -0.749 0.000 0.646 72 V HN 0.220 nan 8.190 nan 0.000 0.447 73 E N 0.290 120.345 120.200 -0.243 0.000 2.118 73 E HA -0.198 4.154 4.350 0.002 0.000 0.195 73 E C 1.936 178.471 176.600 -0.108 0.000 0.992 73 E CA 1.268 57.585 56.400 -0.139 0.000 0.804 73 E CB -0.259 29.377 29.700 -0.108 0.000 0.741 73 E HN 0.593 nan 8.360 nan 0.000 0.458 74 A N -0.037 122.709 122.820 -0.124 0.000 2.252 74 A HA 0.173 4.494 4.320 0.002 0.000 0.207 74 A C 1.253 178.786 177.584 -0.085 0.000 1.194 74 A CA 1.181 53.163 52.037 -0.092 0.000 0.809 74 A CB -0.991 17.953 19.000 -0.093 0.000 0.814 74 A HN 0.344 nan 8.150 nan 0.000 0.482 75 K N -0.096 120.246 120.400 -0.096 0.000 3.016 75 K HA -0.240 4.081 4.320 0.002 0.000 0.262 75 K C -0.005 176.551 176.600 -0.074 0.000 1.043 75 K CA 2.143 58.386 56.287 -0.075 0.000 0.761 75 K CB -2.781 29.692 32.500 -0.044 0.000 1.230 75 K HN 0.792 nan 8.250 nan 0.000 0.485 76 K N 0.727 121.061 120.400 -0.111 0.000 2.118 76 K HA 0.345 4.667 4.320 0.002 0.000 0.264 76 K C -2.103 174.440 176.600 -0.093 0.000 1.000 76 K CA -1.687 54.541 56.287 -0.098 0.000 0.929 76 K CB 1.043 33.468 32.500 -0.125 0.000 1.021 76 K HN 0.269 nan 8.250 nan 0.000 0.463 77 P HA -0.036 nan 4.420 nan 0.000 0.263 77 P C -0.885 176.386 177.300 -0.048 0.000 1.195 77 P CA 0.125 63.237 63.100 0.019 0.000 0.762 77 P CB 0.466 32.206 31.700 0.067 0.000 0.799 78 T N 0.686 115.251 114.554 0.018 0.000 2.843 78 T HA 0.793 5.144 4.350 0.002 0.000 0.302 78 T C -0.782 174.107 174.700 0.315 0.000 1.232 78 T CA -0.848 61.266 62.100 0.022 0.000 1.009 78 T CB 1.611 70.307 68.868 -0.286 0.000 1.254 78 T HN 0.397 nan 8.240 nan 0.000 0.504 79 F N -0.563 119.490 119.950 0.172 0.000 2.641 79 F HA 0.809 5.337 4.527 0.002 0.000 0.308 79 F C -1.957 173.954 175.800 0.184 0.000 1.105 79 F CA -1.634 56.491 58.000 0.208 0.000 0.964 79 F CB 1.020 40.168 39.000 0.246 0.000 1.294 79 F HN 0.629 nan 8.300 nan 0.000 0.442 80 I N 3.750 124.447 120.570 0.212 0.000 2.385 80 I HA 0.407 4.579 4.170 0.002 0.000 0.294 80 I C -1.149 175.071 176.117 0.172 0.000 0.988 80 I CA -0.658 60.659 61.300 0.028 0.000 1.265 80 I CB 1.507 39.517 38.000 0.016 0.000 1.388 80 I HN 0.654 nan 8.210 nan 0.000 0.480 81 F N 7.684 127.577 119.950 -0.095 0.000 2.551 81 F HA 0.747 5.275 4.527 0.002 0.000 0.316 81 F C -1.060 174.739 175.800 -0.002 0.000 1.089 81 F CA -0.697 57.317 58.000 0.023 0.000 0.915 81 F CB 1.181 40.221 39.000 0.066 0.000 1.186 81 F HN 0.165 nan 8.300 nan 0.000 0.456 82 I N 4.615 124.577 120.570 -1.013 0.000 2.769 82 I HA 0.376 4.548 4.170 0.002 0.000 0.298 82 I C -1.443 173.987 176.117 -1.145 0.000 1.128 82 I CA -0.966 59.833 61.300 -0.835 0.000 1.031 82 I CB 2.418 40.202 38.000 -0.360 0.000 1.235 82 I HN 0.627 nan 8.210 nan 0.000 0.423 83 Q N 3.997 123.452 119.800 -0.576 0.000 2.365 83 Q HA 0.622 4.964 4.340 0.002 0.000 0.269 83 Q C -1.631 174.324 176.000 -0.075 0.000 1.061 83 Q CA -1.156 54.491 55.803 -0.260 0.000 0.816 83 Q CB 3.095 31.877 28.738 0.074 0.000 1.325 83 Q HN 0.368 nan 8.270 nan 0.000 0.446 84 K N 2.533 122.906 120.400 -0.046 0.000 2.397 84 K HA 0.270 4.591 4.320 0.002 0.000 0.253 84 K C -1.784 174.877 176.600 0.102 0.000 0.932 84 K CA -0.724 55.578 56.287 0.025 0.000 0.795 84 K CB 1.834 34.315 32.500 -0.032 0.000 1.159 84 K HN 0.713 nan 8.250 nan 0.000 0.424 85 Y N 5.329 125.642 120.300 0.023 0.000 2.404 85 Y HA 0.226 4.777 4.550 0.003 0.000 0.344 85 Y C -2.013 173.906 175.900 0.031 0.000 0.970 85 Y CA -2.080 56.043 58.100 0.039 0.000 1.180 85 Y CB 0.794 39.289 38.460 0.058 0.000 1.138 85 Y HN 0.355 nan 8.280 nan 0.000 0.510 86 P HA 0.124 nan 4.420 nan 0.000 0.271 86 P C -1.256 175.939 177.300 -0.175 0.000 1.216 86 P CA 0.110 63.116 63.100 -0.156 0.000 0.771 86 P CB 1.341 32.956 31.700 -0.141 0.000 0.864 87 Q N 0.883 120.657 119.800 -0.043 0.000 2.544 87 Q HA 0.259 4.600 4.340 0.002 0.000 0.291 87 Q C 0.833 176.842 176.000 0.016 0.000 1.068 87 Q CA -0.865 54.941 55.803 0.004 0.000 0.785 87 Q CB 2.448 31.239 28.738 0.087 0.000 1.481 87 Q HN 0.284 nan 8.270 nan 0.000 0.430 88 K N 0.554 120.975 120.400 0.035 0.000 2.021 88 K HA -0.002 4.319 4.320 0.002 0.000 0.205 88 K C -0.289 176.337 176.600 0.043 0.000 1.047 88 K CA 1.091 57.404 56.287 0.044 0.000 0.943 88 K CB 0.354 32.884 32.500 0.050 0.000 0.725 88 K HN 0.444 nan 8.250 nan 0.000 0.439 89 E N 1.146 121.371 120.200 0.041 0.000 2.194 89 E HA 0.120 4.471 4.350 0.002 0.000 0.284 89 E C -1.330 175.266 176.600 -0.006 0.000 1.035 89 E CA -0.453 55.965 56.400 0.030 0.000 0.836 89 E CB 1.955 31.683 29.700 0.047 0.000 1.070 89 E HN -0.065 nan 8.360 nan 0.000 0.401 90 V N 3.562 123.433 119.914 -0.071 0.000 2.334 90 V HA 0.280 4.401 4.120 0.002 0.000 0.267 90 V C 0.497 176.539 176.094 -0.087 0.000 1.040 90 V CA -0.541 61.665 62.300 -0.157 0.000 0.866 90 V CB 0.557 32.086 31.823 -0.491 0.000 1.019 90 V HN 0.745 nan 8.190 nan 0.000 0.468 91 A N 4.340 127.146 122.820 -0.023 0.000 2.346 91 A HA 0.464 4.785 4.320 0.002 0.000 0.252 91 A C 1.317 178.909 177.584 0.014 0.000 1.089 91 A CA -0.338 51.704 52.037 0.007 0.000 0.797 91 A CB 0.369 19.392 19.000 0.039 0.000 1.047 91 A HN 0.859 nan 8.150 nan 0.000 0.494 92 L N -0.060 121.164 121.223 0.002 0.000 2.079 92 L HA -0.199 4.142 4.340 0.002 0.000 0.210 92 L C 2.461 179.408 176.870 0.128 0.000 1.081 92 L CA 2.072 56.899 54.840 -0.020 0.000 0.752 92 L CB -0.479 41.472 42.059 -0.178 0.000 0.896 92 L HN 0.963 nan 8.230 nan 0.000 0.433 93 E N -0.362 119.923 120.200 0.140 0.000 2.136 93 E HA -0.290 4.061 4.350 0.002 0.000 0.202 93 E C 1.840 178.546 176.600 0.176 0.000 1.019 93 E CA 1.482 57.979 56.400 0.161 0.000 0.819 93 E CB -0.255 29.517 29.700 0.120 0.000 0.739 93 E HN 0.534 nan 8.360 nan 0.000 0.458 94 E N 0.449 120.744 120.200 0.157 0.000 2.160 94 E HA -0.218 4.133 4.350 0.002 0.000 0.195 94 E C 1.802 178.529 176.600 0.212 0.000 0.991 94 E CA 0.879 57.363 56.400 0.141 0.000 0.810 94 E CB -0.440 29.307 29.700 0.079 0.000 0.742 94 E HN 0.472 nan 8.360 nan 0.000 0.466 95 Y N 0.952 121.373 120.300 0.202 0.000 2.193 95 Y HA -0.272 4.279 4.550 0.002 0.000 0.285 95 Y C 2.123 178.228 175.900 0.342 0.000 1.166 95 Y CA 1.247 59.572 58.100 0.375 0.000 1.181 95 Y CB -0.135 38.600 38.460 0.458 0.000 0.976 95 Y HN -0.060 nan 8.280 nan 0.000 0.520 96 I N -0.092 120.752 120.570 0.457 0.000 2.076 96 I HA -0.394 3.777 4.170 0.002 0.000 0.237 96 I C 2.749 179.069 176.117 0.339 0.000 1.059 96 I CA 2.457 63.979 61.300 0.369 0.000 1.317 96 I CB -1.171 36.704 38.000 -0.207 0.000 1.037 96 I HN 0.381 nan 8.210 nan 0.000 0.398 97 T N -0.958 113.723 114.554 0.212 0.000 2.833 97 T HA -0.134 4.218 4.350 0.002 0.000 0.269 97 T C 1.931 176.669 174.700 0.063 0.000 1.054 97 T CA 1.217 63.476 62.100 0.265 0.000 1.135 97 T CB -0.860 68.140 68.868 0.219 0.000 0.869 97 T HN 0.249 nan 8.240 nan 0.000 0.466 98 L N 0.888 122.014 121.223 -0.161 0.000 1.976 98 L HA -0.032 4.309 4.340 0.002 0.000 0.209 98 L C 3.059 179.580 176.870 -0.581 0.000 1.071 98 L CA 1.928 56.465 54.840 -0.505 0.000 0.746 98 L CB -0.700 40.655 42.059 -1.174 0.000 0.890 98 L HN 0.287 nan 8.230 nan 0.000 0.432 99 E N 0.442 120.291 120.200 -0.585 0.000 2.097 99 E HA -0.302 4.050 4.350 0.002 0.000 0.196 99 E C 2.018 178.538 176.600 -0.133 0.000 1.000 99 E CA 1.705 57.978 56.400 -0.211 0.000 0.804 99 E CB -0.472 29.263 29.700 0.058 0.000 0.740 99 E HN 0.421 nan 8.360 nan 0.000 0.454 100 F N -0.212 119.597 119.950 -0.235 0.000 2.259 100 F HA 0.029 4.557 4.527 0.002 0.000 0.298 100 F C 2.110 177.779 175.800 -0.218 0.000 1.088 100 F CA 0.856 58.671 58.000 -0.308 0.000 1.358 100 F CB -0.114 38.784 39.000 -0.171 0.000 1.040 100 F HN 0.189 nan 8.300 nan 0.000 0.505 101 A N 0.731 123.471 122.820 -0.133 0.000 1.877 101 A HA -0.220 4.102 4.320 0.002 0.000 0.216 101 A C 2.306 179.838 177.584 -0.086 0.000 1.186 101 A CA 1.608 53.576 52.037 -0.114 0.000 0.620 101 A CB -0.868 18.164 19.000 0.054 0.000 0.822 101 A HN 0.414 nan 8.150 nan 0.000 0.443 102 R N -1.640 118.760 120.500 -0.167 0.000 2.096 102 R HA -0.237 4.104 4.340 0.002 0.000 0.240 102 R C 2.100 178.260 176.300 -0.233 0.000 1.139 102 R CA 2.295 58.173 56.100 -0.370 0.000 0.952 102 R CB -0.636 29.292 30.300 -0.620 0.000 0.854 102 R HN 0.628 nan 8.270 nan 0.000 0.436 103 Y N 1.290 121.378 120.300 -0.352 0.000 2.128 103 Y HA -0.197 4.354 4.550 0.002 0.000 0.284 103 Y C 1.992 177.627 175.900 -0.442 0.000 1.154 103 Y CA 1.722 59.606 58.100 -0.361 0.000 1.149 103 Y CB -0.558 37.611 38.460 -0.485 0.000 0.976 103 Y HN 0.052 nan 8.280 nan 0.000 0.505 104 L N 0.164 120.873 121.223 -0.857 0.000 2.046 104 L HA -0.246 4.095 4.340 0.002 0.000 0.208 104 L C 2.772 179.309 176.870 -0.555 0.000 1.077 104 L CA 1.858 56.145 54.840 -0.921 0.000 0.747 104 L CB -0.690 40.976 42.059 -0.655 0.000 0.896 104 L HN 0.329 nan 8.230 nan 0.000 0.432 105 Q N 0.335 119.969 119.800 -0.277 0.000 2.030 105 Q HA -0.310 4.031 4.340 0.002 0.000 0.204 105 Q C 1.845 177.760 176.000 -0.141 0.000 0.986 105 Q CA 2.466 58.218 55.803 -0.086 0.000 0.843 105 Q CB -0.095 28.678 28.738 0.058 0.000 0.904 105 Q HN 0.485 nan 8.270 nan 0.000 0.420 106 D N -0.476 119.804 120.400 -0.201 0.000 2.123 106 D HA -0.185 4.457 4.640 0.002 0.000 0.196 106 D C 1.717 177.861 176.300 -0.260 0.000 0.992 106 D CA 1.791 55.689 54.000 -0.170 0.000 0.833 106 D CB -0.209 40.512 40.800 -0.132 0.000 0.954 106 D HN 0.390 nan 8.370 nan 0.000 0.455 107 A N -0.948 121.542 122.820 -0.551 0.000 1.933 107 A HA -0.053 4.268 4.320 0.002 0.000 0.218 107 A C 1.919 179.189 177.584 -0.523 0.000 1.175 107 A CA 1.251 52.856 52.037 -0.721 0.000 0.628 107 A CB -0.764 17.405 19.000 -1.385 0.000 0.814 107 A HN 0.462 nan 8.150 nan 0.000 0.444 108 F N -2.522 117.338 119.950 -0.151 0.000 2.727 108 F HA 0.217 4.745 4.527 0.002 0.000 0.302 108 F C 0.712 176.488 175.800 -0.040 0.000 1.107 108 F CA 0.091 58.044 58.000 -0.079 0.000 1.277 108 F CB 0.259 39.226 39.000 -0.055 0.000 1.079 108 F HN 0.249 nan 8.300 nan 0.000 0.594 109 N N 2.247 121.009 118.700 0.104 0.000 2.573 109 N HA -0.205 4.537 4.740 0.002 0.000 0.275 109 N C -1.139 174.442 175.510 0.118 0.000 1.208 109 N CA 0.295 53.397 53.050 0.086 0.000 0.688 109 N CB -1.092 37.434 38.487 0.065 0.000 0.882 109 N HN 0.463 nan 8.380 nan 0.000 0.548 110 I N 0.501 121.154 120.570 0.138 0.000 2.827 110 I HA 0.222 4.393 4.170 0.002 0.000 0.298 110 I C -0.018 176.205 176.117 0.177 0.000 1.235 110 I CA -0.936 60.467 61.300 0.171 0.000 1.021 110 I CB 1.820 39.961 38.000 0.234 0.000 1.259 110 I HN 0.385 nan 8.210 nan 0.000 0.427 111 Q N 3.559 123.484 119.800 0.207 0.000 2.364 111 Q HA 0.332 4.673 4.340 0.002 0.000 0.267 111 Q C -1.658 174.459 176.000 0.195 0.000 0.999 111 Q CA 0.264 56.171 55.803 0.174 0.000 0.886 111 Q CB 1.108 29.937 28.738 0.152 0.000 1.243 111 Q HN 0.394 nan 8.270 nan 0.000 0.415 112 V N 6.156 126.133 119.914 0.106 0.000 2.495 112 V HA 0.495 4.616 4.120 0.002 0.000 0.298 112 V C -0.356 175.733 176.094 -0.008 0.000 1.031 112 V CA -0.606 61.736 62.300 0.069 0.000 0.871 112 V CB 1.558 33.372 31.823 -0.015 0.000 0.988 112 V HN 0.747 nan 8.190 nan 0.000 0.432 113 I N 5.872 126.481 120.570 0.065 0.000 2.465 113 I HA 0.549 4.720 4.170 0.002 0.000 0.291 113 I C -0.796 175.294 176.117 -0.045 0.000 1.014 113 I CA -0.424 60.881 61.300 0.008 0.000 1.093 113 I CB 2.022 39.998 38.000 -0.040 0.000 1.267 113 I HN 0.390 nan 8.210 nan 0.000 0.431 114 I N 5.595 126.021 120.570 -0.241 0.000 2.447 114 I HA 0.281 4.452 4.170 0.002 0.000 0.287 114 I C -0.406 175.362 176.117 -0.583 0.000 1.023 114 I CA -0.521 60.526 61.300 -0.420 0.000 1.083 114 I CB 1.987 39.743 38.000 -0.407 0.000 1.245 114 I HN 0.590 nan 8.210 nan 0.000 0.434 115 Q N 7.065 126.519 119.800 -0.576 0.000 2.278 115 Q HA 0.524 4.866 4.340 0.002 0.000 0.257 115 Q C -1.216 174.548 176.000 -0.394 0.000 0.928 115 Q CA -0.536 54.826 55.803 -0.734 0.000 0.932 115 Q CB 1.403 30.081 28.738 -0.100 0.000 1.221 115 Q HN 0.602 nan 8.270 nan 0.000 0.434 116 I N 5.597 125.948 120.570 -0.364 0.000 2.321 116 I HA 0.129 4.300 4.170 0.002 0.000 0.291 116 I C -0.035 176.059 176.117 -0.038 0.000 0.998 116 I CA -0.570 60.645 61.300 -0.141 0.000 1.227 116 I CB 1.186 39.122 38.000 -0.106 0.000 1.368 116 I HN 0.608 nan 8.210 nan 0.000 0.466 117 L N 6.290 127.515 121.223 0.003 0.000 2.727 117 L HA 0.059 4.400 4.340 0.002 0.000 0.237 117 L C 1.124 177.965 176.870 -0.050 0.000 1.370 117 L CA -0.346 54.521 54.840 0.046 0.000 1.248 117 L CB -0.714 41.447 42.059 0.169 0.000 1.556 117 L HN 0.659 nan 8.230 nan 0.000 0.420 118 D N -0.144 120.225 120.400 -0.052 0.000 2.117 118 D HA -0.255 4.387 4.640 0.002 0.000 0.197 118 D C 1.413 177.638 176.300 -0.125 0.000 0.987 118 D CA 1.571 55.545 54.000 -0.043 0.000 0.829 118 D CB -0.134 40.738 40.800 0.120 0.000 0.961 118 D HN 0.486 nan 8.370 nan 0.000 0.460 119 D N 1.449 121.583 120.400 -0.443 0.000 2.097 119 D HA -0.193 4.449 4.640 0.002 0.000 0.195 119 D C 2.296 178.504 176.300 -0.153 0.000 0.989 119 D CA 0.740 54.372 54.000 -0.615 0.000 0.827 119 D CB -0.884 39.385 40.800 -0.886 0.000 0.966 119 D HN 0.374 nan 8.370 nan 0.000 0.456 120 I N 0.107 120.653 120.570 -0.041 0.000 2.286 120 I HA -0.234 3.937 4.170 0.002 0.000 0.248 120 I C 2.553 178.767 176.117 0.161 0.000 1.115 120 I CA 1.031 62.395 61.300 0.106 0.000 1.392 120 I CB -0.281 37.855 38.000 0.227 0.000 1.065 120 I HN -0.013 nan 8.210 nan 0.000 0.418 121 K N 1.235 121.645 120.400 0.018 0.000 2.002 121 K HA -0.153 4.168 4.320 0.002 0.000 0.209 121 K C 1.996 178.630 176.600 0.056 0.000 1.048 121 K CA 1.489 57.744 56.287 -0.053 0.000 0.930 121 K CB -0.282 32.042 32.500 -0.293 0.000 0.714 121 K HN 0.041 nan 8.250 nan 0.000 0.438 122 V N 1.243 121.190 119.914 0.057 0.000 2.324 122 V HA -0.263 3.859 4.120 0.002 0.000 0.250 122 V C 2.221 178.364 176.094 0.082 0.000 1.060 122 V CA 1.867 64.222 62.300 0.092 0.000 1.042 122 V CB -0.417 31.510 31.823 0.174 0.000 0.650 122 V HN 0.336 nan 8.190 nan 0.000 0.450 123 L N -0.018 121.249 121.223 0.074 0.000 2.291 123 L HA -0.021 4.320 4.340 0.002 0.000 0.214 123 L C 1.538 178.455 176.870 0.079 0.000 1.120 123 L CA 0.795 55.671 54.840 0.061 0.000 0.799 123 L CB -0.421 41.663 42.059 0.041 0.000 0.925 123 L HN 0.377 nan 8.230 nan 0.000 0.446 124 N N 1.058 119.831 118.700 0.122 0.000 2.362 124 N HA 0.036 4.777 4.740 0.002 0.000 0.211 124 N C 0.062 175.639 175.510 0.112 0.000 1.170 124 N CA 0.053 53.184 53.050 0.136 0.000 0.828 124 N CB 0.156 38.768 38.487 0.208 0.000 1.034 124 N HN 0.157 nan 8.380 nan 0.000 0.475 125 R N -0.166 120.385 120.500 0.084 0.000 3.741 125 R HA -0.211 4.130 4.340 0.002 0.000 0.292 125 R C 0.078 176.421 176.300 0.071 0.000 1.176 125 R CA 0.842 56.982 56.100 0.066 0.000 0.794 125 R CB -1.549 28.783 30.300 0.053 0.000 1.213 125 R HN 0.442 nan 8.270 nan 0.000 0.494 126 E N -0.626 119.626 120.200 0.087 0.000 2.476 126 E HA 0.319 4.670 4.350 0.002 0.000 0.199 126 E C 0.105 176.739 176.600 0.057 0.000 1.021 126 E CA 0.507 56.958 56.400 0.085 0.000 0.907 126 E CB 0.927 30.706 29.700 0.132 0.000 0.974 126 E HN 0.445 nan 8.360 nan 0.000 0.489 127 A N 0.579 123.428 122.820 0.048 0.000 2.594 127 A HA 0.374 4.695 4.320 0.002 0.000 0.296 127 A C -0.159 177.450 177.584 0.041 0.000 1.056 127 A CA -0.883 51.176 52.037 0.036 0.000 0.693 127 A CB 0.753 19.766 19.000 0.021 0.000 1.278 127 A HN 0.057 nan 8.150 nan 0.000 0.408 128 T N -0.445 114.127 114.554 0.031 0.000 2.788 128 T HA 0.499 4.850 4.350 0.002 0.000 0.287 128 T C 1.385 176.101 174.700 0.027 0.000 1.007 128 T CA 0.005 62.119 62.100 0.024 0.000 1.005 128 T CB 0.248 69.121 68.868 0.008 0.000 1.012 128 T HN 0.489 nan 8.240 nan 0.000 0.530 129 I N 1.288 121.858 120.570 0.000 0.000 2.264 129 I HA -0.208 3.963 4.170 0.002 0.000 0.248 129 I C 2.211 178.310 176.117 -0.031 0.000 1.111 129 I CA 1.444 62.720 61.300 -0.039 0.000 1.382 129 I CB -0.542 37.333 38.000 -0.207 0.000 1.060 129 I HN 0.638 nan 8.210 nan 0.000 0.418 130 N N 0.782 119.465 118.700 -0.028 0.000 2.080 130 N HA -0.160 4.581 4.740 0.002 0.000 0.189 130 N C 1.688 177.204 175.510 0.010 0.000 1.036 130 N CA 1.134 54.176 53.050 -0.014 0.000 0.846 130 N CB -0.283 38.195 38.487 -0.014 0.000 1.015 130 N HN 0.305 nan 8.380 nan 0.000 0.423 131 E N 0.495 120.704 120.200 0.014 0.000 2.086 131 E HA -0.225 4.126 4.350 0.002 0.000 0.200 131 E C 1.917 178.532 176.600 0.026 0.000 1.012 131 E CA 1.389 57.802 56.400 0.021 0.000 0.812 131 E CB -0.212 29.501 29.700 0.022 0.000 0.743 131 E HN 0.425 nan 8.360 nan 0.000 0.453 132 A N 0.758 123.599 122.820 0.035 0.000 1.933 132 A HA -0.221 4.100 4.320 0.002 0.000 0.218 132 A C 2.237 179.853 177.584 0.054 0.000 1.175 132 A CA 1.872 53.934 52.037 0.041 0.000 0.628 132 A CB -0.615 18.440 19.000 0.092 0.000 0.814 132 A HN 0.269 nan 8.150 nan 0.000 0.444 133 S N -0.503 115.233 115.700 0.060 0.000 2.368 133 S HA -0.189 4.282 4.470 0.002 0.000 0.224 133 S C 2.071 176.702 174.600 0.051 0.000 1.029 133 S CA 1.823 60.060 58.200 0.062 0.000 0.988 133 S CB -0.307 62.917 63.200 0.041 0.000 0.838 133 S HN 0.585 nan 8.310 nan 0.000 0.462 134 K N -0.026 120.399 120.400 0.041 0.000 2.148 134 K HA 0.024 4.345 4.320 0.002 0.000 0.204 134 K C 2.158 178.790 176.600 0.053 0.000 1.050 134 K CA 1.376 57.690 56.287 0.044 0.000 0.942 134 K CB -0.160 32.362 32.500 0.037 0.000 0.724 134 K HN 0.477 nan 8.250 nan 0.000 0.446 135 M N -0.454 119.174 119.600 0.046 0.000 2.156 135 M HA -0.096 4.385 4.480 0.002 0.000 0.264 135 M C 2.151 178.485 176.300 0.056 0.000 1.067 135 M CA 1.311 56.640 55.300 0.048 0.000 1.131 135 M CB 0.002 32.611 32.600 0.015 0.000 1.368 135 M HN 0.011 nan 8.290 nan 0.000 0.416 136 S N 0.837 116.563 115.700 0.043 0.000 2.368 136 S HA -0.099 4.372 4.470 0.002 0.000 0.225 136 S C 1.635 176.273 174.600 0.063 0.000 1.030 136 S CA 1.213 59.440 58.200 0.044 0.000 0.999 136 S CB -0.500 62.729 63.200 0.049 0.000 0.844 136 S HN 0.420 nan 8.310 nan 0.000 0.459 137 N N 1.894 120.636 118.700 0.068 0.000 2.043 137 N HA -0.102 4.640 4.740 0.002 0.000 0.193 137 N C 1.280 176.839 175.510 0.082 0.000 1.037 137 N CA 1.379 54.472 53.050 0.071 0.000 0.851 137 N CB -0.761 37.765 38.487 0.064 0.000 1.027 137 N HN 0.300 nan 8.380 nan 0.000 0.422 138 D N 0.704 121.164 120.400 0.100 0.000 2.116 138 D HA -0.150 4.492 4.640 0.002 0.000 0.193 138 D C 2.054 178.513 176.300 0.265 0.000 0.998 138 D CA 0.536 54.624 54.000 0.148 0.000 0.836 138 D CB -0.503 40.413 40.800 0.193 0.000 0.951 138 D HN 0.109 nan 8.370 nan 0.000 0.449 139 L N 0.568 121.935 121.223 0.241 0.000 2.012 139 L HA -0.154 4.187 4.340 0.002 0.000 0.210 139 L C 2.287 179.283 176.870 0.209 0.000 1.073 139 L CA 1.596 56.590 54.840 0.258 0.000 0.748 139 L CB -0.625 41.495 42.059 0.102 0.000 0.891 139 L HN 0.028 nan 8.230 nan 0.000 0.431 140 M N -0.968 118.693 119.600 0.101 0.000 2.144 140 M HA -0.283 4.198 4.480 0.002 0.000 0.260 140 M C 2.180 178.496 176.300 0.028 0.000 1.067 140 M CA 1.884 57.203 55.300 0.031 0.000 1.095 140 M CB -0.452 32.155 32.600 0.011 0.000 1.365 140 M HN 0.234 nan 8.290 nan 0.000 0.406 141 K N -0.495 119.923 120.400 0.030 0.000 2.057 141 K HA -0.168 4.154 4.320 0.002 0.000 0.207 141 K C 1.782 178.350 176.600 -0.055 0.000 1.049 141 K CA 1.550 57.793 56.287 -0.074 0.000 0.931 141 K CB -0.337 32.073 32.500 -0.149 0.000 0.714 141 K HN 0.292 nan 8.250 nan 0.000 0.440 142 Y N 1.214 121.565 120.300 0.085 0.000 2.165 142 Y HA -0.191 4.360 4.550 0.002 0.000 0.286 142 Y C 2.147 178.266 175.900 0.366 0.000 1.155 142 Y CA 1.150 59.389 58.100 0.232 0.000 1.164 142 Y CB -0.298 38.326 38.460 0.273 0.000 0.978 142 Y HN -0.006 nan 8.280 nan 0.000 0.513 143 I N -0.651 120.168 120.570 0.414 0.000 2.163 143 I HA -0.301 3.871 4.170 0.002 0.000 0.240 143 I C 2.059 178.449 176.117 0.455 0.000 1.081 143 I CA 1.268 62.809 61.300 0.400 0.000 1.353 143 I CB -0.519 37.535 38.000 0.089 0.000 1.054 143 I HN 0.162 nan 8.210 nan 0.000 0.407 144 L N 0.614 121.935 121.223 0.165 0.000 2.191 144 L HA -0.182 4.159 4.340 0.002 0.000 0.212 144 L C 2.795 179.709 176.870 0.073 0.000 1.103 144 L CA 0.943 55.838 54.840 0.092 0.000 0.769 144 L CB -0.705 41.290 42.059 -0.107 0.000 0.908 144 L HN 0.257 nan 8.230 nan 0.000 0.438 145 A N 0.086 122.903 122.820 -0.005 0.000 1.978 145 A HA -0.224 4.097 4.320 0.002 0.000 0.220 145 A C 1.957 179.434 177.584 -0.178 0.000 1.170 145 A CA 1.478 53.380 52.037 -0.226 0.000 0.636 145 A CB -0.851 17.863 19.000 -0.476 0.000 0.810 145 A HN 0.374 nan 8.150 nan 0.000 0.448 146 F N -0.099 119.850 119.950 -0.001 0.000 2.408 146 F HA 0.165 4.694 4.527 0.002 0.000 0.300 146 F C 1.756 177.414 175.800 -0.236 0.000 1.090 146 F CA 0.989 58.912 58.000 -0.128 0.000 1.427 146 F CB -0.418 38.420 39.000 -0.270 0.000 1.070 146 F HN 0.386 nan 8.300 nan 0.000 0.549 147 G N 0.618 109.440 108.800 0.037 0.000 2.473 147 G HA2 -0.292 3.669 3.960 0.002 0.000 0.289 147 G HA3 -0.292 3.669 3.960 0.002 0.000 0.289 147 G C -0.140 174.755 174.900 -0.007 0.000 1.084 147 G CA -0.620 44.498 45.100 0.030 0.000 1.215 147 G HN 0.191 nan 8.290 nan 0.000 0.527 148 F N -0.009 119.998 119.950 0.095 0.000 2.368 148 F HA 0.434 4.962 4.527 0.002 0.000 0.308 148 F C 1.142 176.997 175.800 0.092 0.000 1.198 148 F CA -0.575 57.471 58.000 0.077 0.000 1.130 148 F CB 0.539 39.577 39.000 0.062 0.000 1.300 148 F HN 0.244 nan 8.300 nan 0.000 0.537 149 N N 1.435 120.317 118.700 0.303 0.000 2.421 149 N HA -0.014 4.727 4.740 0.002 0.000 0.260 149 N C 0.515 176.172 175.510 0.246 0.000 1.173 149 N CA 0.298 53.477 53.050 0.214 0.000 0.960 149 N CB 0.031 38.612 38.487 0.156 0.000 1.273 149 N HN 0.542 nan 8.380 nan 0.000 0.497 150 E N 1.336 121.693 120.200 0.261 0.000 2.338 150 E HA -0.133 4.218 4.350 0.002 0.000 0.197 150 E C 0.068 176.818 176.600 0.251 0.000 1.007 150 E CA 0.685 57.281 56.400 0.326 0.000 0.849 150 E CB 0.280 30.214 29.700 0.389 0.000 0.774 150 E HN 0.592 nan 8.360 nan 0.000 0.506 151 D N 0.803 121.307 120.400 0.173 0.000 2.347 151 D HA -0.037 4.605 4.640 0.002 0.000 0.215 151 D C 0.700 177.079 176.300 0.131 0.000 0.976 151 D CA 0.909 54.985 54.000 0.126 0.000 0.884 151 D CB 0.176 41.028 40.800 0.085 0.000 0.915 151 D HN 0.116 nan 8.370 nan 0.000 0.526 152 K N -0.043 120.447 120.400 0.149 0.000 2.792 152 K HA 0.192 4.513 4.320 0.002 0.000 0.207 152 K C -0.500 176.180 176.600 0.134 0.000 1.103 152 K CA -0.061 56.307 56.287 0.134 0.000 1.048 152 K CB 1.359 33.929 32.500 0.117 0.000 0.777 152 K HN -0.162 nan 8.250 nan 0.000 0.468 153 T N 1.014 115.673 114.554 0.175 0.000 2.847 153 T HA 0.294 4.645 4.350 0.002 0.000 0.291 153 T C -1.456 173.401 174.700 0.261 0.000 0.998 153 T CA -0.522 61.645 62.100 0.112 0.000 0.967 153 T CB 0.693 69.562 68.868 0.003 0.000 0.954 153 T HN 0.076 nan 8.240 nan 0.000 0.441 154 F N 5.123 125.056 119.950 -0.029 0.000 2.375 154 F HA 0.655 5.184 4.527 0.003 0.000 0.361 154 F C -0.998 174.829 175.800 0.045 0.000 1.117 154 F CA -1.802 56.223 58.000 0.042 0.000 1.037 154 F CB 0.255 39.127 39.000 -0.213 0.000 1.192 154 F HN 0.439 nan 8.300 nan 0.000 0.452 155 I N 8.287 128.727 120.570 -0.216 0.000 2.378 155 I HA 0.334 4.505 4.170 0.002 0.000 0.291 155 I C -1.072 174.798 176.117 -0.412 0.000 0.992 155 I CA -0.950 60.150 61.300 -0.333 0.000 1.154 155 I CB 1.136 39.028 38.000 -0.180 0.000 1.315 155 I HN 0.569 nan 8.210 nan 0.000 0.448 156 Y N 3.038 123.026 120.300 -0.520 0.000 2.581 156 Y HA 0.811 5.362 4.550 0.002 0.000 0.345 156 Y C -0.318 175.529 175.900 -0.088 0.000 1.036 156 Y CA -1.253 56.628 58.100 -0.365 0.000 1.042 156 Y CB 1.200 39.302 38.460 -0.597 0.000 1.289 156 Y HN 0.535 nan 8.280 nan 0.000 0.471 157 T N -1.335 113.359 114.554 0.235 0.000 2.895 157 T HA 0.287 4.638 4.350 0.002 0.000 0.283 157 T C 0.041 175.014 174.700 0.454 0.000 1.014 157 T CA -0.471 61.762 62.100 0.221 0.000 1.037 157 T CB 1.512 70.488 68.868 0.181 0.000 1.006 157 T HN 0.690 nan 8.240 nan 0.000 0.468 158 D N 0.779 121.398 120.400 0.366 0.000 2.092 158 D HA -0.102 4.540 4.640 0.002 0.000 0.193 158 D C 1.630 178.175 176.300 0.408 0.000 0.994 158 D CA 1.700 55.971 54.000 0.452 0.000 0.828 158 D CB -0.467 40.497 40.800 0.273 0.000 0.963 158 D HN 0.778 nan 8.370 nan 0.000 0.450 159 Y N 0.823 121.269 120.300 0.242 0.000 2.193 159 Y HA -0.226 4.325 4.550 0.002 0.000 0.285 159 Y C 2.671 178.676 175.900 0.174 0.000 1.166 159 Y CA 1.224 59.406 58.100 0.136 0.000 1.181 159 Y CB 0.042 38.538 38.460 0.060 0.000 0.976 159 Y HN 0.054 nan 8.280 nan 0.000 0.520 160 Q N -0.756 119.267 119.800 0.371 0.000 2.187 160 Q HA -0.209 4.132 4.340 0.002 0.000 0.199 160 Q C 1.248 177.435 176.000 0.311 0.000 0.957 160 Q CA 1.238 57.211 55.803 0.283 0.000 0.857 160 Q CB -0.212 28.673 28.738 0.245 0.000 0.929 160 Q HN 0.657 nan 8.270 nan 0.000 0.453 161 Y N -0.412 120.022 120.300 0.223 0.000 2.467 161 Y HA 0.139 4.690 4.550 0.002 0.000 0.250 161 Y C 1.320 177.295 175.900 0.125 0.000 1.155 161 Y CA -0.656 57.512 58.100 0.114 0.000 1.249 161 Y CB -0.063 38.371 38.460 -0.043 0.000 1.146 161 Y HN 0.066 nan 8.280 nan 0.000 0.524 162 F N 0.236 120.210 119.950 0.040 0.000 2.095 162 F HA -0.125 4.403 4.527 0.002 0.000 0.298 162 F C 2.402 178.152 175.800 -0.084 0.000 1.104 162 F CA 2.223 60.226 58.000 0.005 0.000 1.232 162 F CB -0.607 38.422 39.000 0.047 0.000 0.987 162 F HN 0.108 nan 8.300 nan 0.000 0.475 163 G N -0.016 108.836 108.800 0.087 0.000 2.469 163 G HA2 -0.270 3.691 3.960 0.002 0.000 0.220 163 G HA3 -0.270 3.691 3.960 0.002 0.000 0.220 163 G C 1.683 176.503 174.900 -0.132 0.000 1.136 163 G CA 0.737 45.845 45.100 0.014 0.000 0.759 163 G HN 0.209 nan 8.290 nan 0.000 0.562 164 K N -0.486 119.700 120.400 -0.356 0.000 2.442 164 K HA 0.090 4.411 4.320 0.002 0.000 0.198 164 K C 1.995 178.341 176.600 -0.422 0.000 1.042 164 K CA 0.688 56.710 56.287 -0.442 0.000 0.958 164 K CB -0.022 32.001 32.500 -0.795 0.000 0.766 164 K HN 0.489 nan 8.250 nan 0.000 0.474 165 M N -1.165 118.168 119.600 -0.445 0.000 2.304 165 M HA 0.020 4.502 4.480 0.002 0.000 0.281 165 M C 1.518 177.670 176.300 -0.246 0.000 1.014 165 M CA 0.081 55.171 55.300 -0.350 0.000 1.054 165 M CB 0.277 32.645 32.600 -0.387 0.000 1.551 165 M HN -0.068 nan 8.290 nan 0.000 0.548 166 Y N 1.555 121.641 120.300 -0.355 0.000 2.145 166 Y HA -0.185 4.367 4.550 0.003 0.000 0.286 166 Y C 1.974 177.795 175.900 -0.131 0.000 1.145 166 Y CA 1.974 59.901 58.100 -0.290 0.000 1.148 166 Y CB -0.378 38.020 38.460 -0.103 0.000 0.981 166 Y HN 0.152 nan 8.280 nan 0.000 0.507 167 R N -0.500 119.864 120.500 -0.227 0.000 2.133 167 R HA -0.216 4.125 4.340 0.002 0.000 0.245 167 R C 2.602 178.771 176.300 -0.219 0.000 1.137 167 R CA 2.564 58.505 56.100 -0.265 0.000 0.947 167 R CB -1.139 29.089 30.300 -0.120 0.000 0.865 167 R HN 0.532 nan 8.270 nan 0.000 0.437 168 T N -1.334 113.139 114.554 -0.134 0.000 3.067 168 T HA 0.078 4.430 4.350 0.002 0.000 0.261 168 T C 1.806 176.493 174.700 -0.021 0.000 1.110 168 T CA 0.495 62.572 62.100 -0.039 0.000 1.113 168 T CB -0.101 68.748 68.868 -0.031 0.000 0.917 168 T HN 0.152 nan 8.240 nan 0.000 0.499 169 I N 2.384 122.899 120.570 -0.092 0.000 2.142 169 I HA -0.162 4.009 4.170 0.002 0.000 0.240 169 I C 3.052 179.139 176.117 -0.051 0.000 1.078 169 I CA 1.644 62.922 61.300 -0.036 0.000 1.343 169 I CB -0.463 37.514 38.000 -0.039 0.000 1.046 169 I HN 0.456 nan 8.210 nan 0.000 0.405 170 S N 1.032 116.601 115.700 -0.219 0.000 2.400 170 S HA -0.183 4.288 4.470 0.002 0.000 0.232 170 S C 1.967 176.503 174.600 -0.106 0.000 1.025 170 S CA 0.971 59.045 58.200 -0.209 0.000 0.993 170 S CB -0.645 62.290 63.200 -0.443 0.000 0.808 170 S HN 0.231 nan 8.310 nan 0.000 0.478 171 L N 1.473 122.638 121.223 -0.097 0.000 2.046 171 L HA 0.053 4.395 4.340 0.002 0.000 0.208 171 L C 2.746 179.581 176.870 -0.059 0.000 1.077 171 L CA 1.042 55.836 54.840 -0.077 0.000 0.747 171 L CB -1.025 40.995 42.059 -0.066 0.000 0.896 171 L HN 0.250 nan 8.230 nan 0.000 0.432 172 V N -0.771 119.143 119.914 0.000 0.000 2.427 172 V HA -0.251 3.871 4.120 0.002 0.000 0.248 172 V C 2.376 178.503 176.094 0.055 0.000 1.051 172 V CA 1.415 63.740 62.300 0.042 0.000 1.048 172 V CB -0.512 31.393 31.823 0.136 0.000 0.666 172 V HN 0.481 nan 8.190 nan 0.000 0.456 173 E N 0.150 120.385 120.200 0.058 0.000 2.058 173 E HA -0.284 4.067 4.350 0.002 0.000 0.194 173 E C 2.296 178.925 176.600 0.048 0.000 0.997 173 E CA 1.381 57.826 56.400 0.075 0.000 0.801 173 E CB -0.215 29.535 29.700 0.083 0.000 0.746 173 E HN 0.491 nan 8.360 nan 0.000 0.450 174 K N 0.519 120.926 120.400 0.012 0.000 2.113 174 K HA -0.165 4.157 4.320 0.002 0.000 0.208 174 K C 1.920 178.518 176.600 -0.004 0.000 1.047 174 K CA 1.295 57.580 56.287 -0.003 0.000 0.928 174 K CB -0.065 32.414 32.500 -0.035 0.000 0.716 174 K HN 0.080 nan 8.250 nan 0.000 0.446 175 A N 0.481 123.292 122.820 -0.015 0.000 2.169 175 A HA -0.009 4.313 4.320 0.002 0.000 0.212 175 A C 0.811 178.403 177.584 0.015 0.000 1.153 175 A CA 0.869 52.890 52.037 -0.027 0.000 0.756 175 A CB -0.090 18.863 19.000 -0.078 0.000 0.813 175 A HN 0.429 nan 8.150 nan 0.000 0.471 176 T N -1.572 113.015 114.554 0.054 0.000 2.770 176 T HA 0.689 5.040 4.350 0.002 0.000 0.283 176 T C -0.210 174.559 174.700 0.114 0.000 0.988 176 T CA -0.096 62.058 62.100 0.091 0.000 0.957 176 T CB 1.268 70.216 68.868 0.133 0.000 0.930 176 T HN 0.587 nan 8.240 nan 0.000 0.443 177 A N 3.691 126.576 122.820 0.109 0.000 2.371 177 A HA 0.440 4.761 4.320 0.002 0.000 0.257 177 A C 0.793 178.493 177.584 0.194 0.000 1.089 177 A CA -0.750 51.368 52.037 0.135 0.000 0.794 177 A CB -0.032 19.030 19.000 0.103 0.000 1.029 177 A HN 1.044 nan 8.150 nan 0.000 0.488 178 Y N 3.085 123.452 120.300 0.112 0.000 2.114 178 Y HA -0.329 4.222 4.550 0.002 0.000 0.282 178 Y C 2.118 178.127 175.900 0.182 0.000 1.165 178 Y CA 2.968 61.161 58.100 0.154 0.000 1.148 178 Y CB -0.262 38.269 38.460 0.118 0.000 0.972 178 Y HN 0.863 nan 8.280 nan 0.000 0.504 179 N N -0.146 118.587 118.700 0.054 0.000 2.289 179 N HA -0.154 4.587 4.740 0.002 0.000 0.184 179 N C 1.492 176.984 175.510 -0.030 0.000 1.016 179 N CA 1.755 54.779 53.050 -0.044 0.000 0.872 179 N CB -1.187 37.336 38.487 0.060 0.000 0.973 179 N HN 0.331 nan 8.380 nan 0.000 0.433 180 V N -0.407 119.525 119.914 0.030 0.000 2.626 180 V HA -0.054 4.067 4.120 0.002 0.000 0.252 180 V C 2.015 178.156 176.094 0.078 0.000 1.067 180 V CA 1.032 63.363 62.300 0.052 0.000 1.081 180 V CB -0.155 31.711 31.823 0.071 0.000 0.686 180 V HN 0.271 nan 8.190 nan 0.000 0.468 181 V N -1.196 118.772 119.914 0.091 0.000 3.307 181 V HA 0.019 4.141 4.120 0.002 0.000 0.244 181 V C 2.561 178.739 176.094 0.141 0.000 1.196 181 V CA 1.264 63.704 62.300 0.234 0.000 1.132 181 V CB 0.208 32.278 31.823 0.412 0.000 0.875 181 V HN 0.564 nan 8.190 nan 0.000 0.468 182 Q N 0.415 120.137 119.800 -0.131 0.000 2.591 182 Q HA -0.083 4.259 4.340 0.002 0.000 0.219 182 Q C -0.809 175.117 176.000 -0.123 0.000 0.981 182 Q CA 1.411 57.086 55.803 -0.213 0.000 0.945 182 Q CB -1.353 26.985 28.738 -0.667 0.000 0.985 182 Q HN 0.656 nan 8.270 nan 0.000 0.542 183 P HA 0.134 nan 4.420 nan 0.000 0.218 183 P C 1.012 178.241 177.300 -0.119 0.000 1.140 183 P CA -0.002 63.055 63.100 -0.071 0.000 0.883 183 P CB -0.070 31.614 31.700 -0.026 0.000 0.828 184 F N 0.011 119.804 119.950 -0.262 0.000 2.293 184 F HA 0.066 4.594 4.527 0.002 0.000 0.300 184 F C 0.247 175.566 175.800 -0.802 0.000 1.086 184 F CA 1.025 58.730 58.000 -0.491 0.000 1.375 184 F CB -0.103 38.560 39.000 -0.562 0.000 1.045 184 F HN -0.283 nan 8.300 nan 0.000 0.516 185 F N -0.379 119.344 119.950 -0.378 0.000 2.492 185 F HA 0.323 4.851 4.527 0.002 0.000 0.327 185 F C 0.409 175.863 175.800 -0.577 0.000 1.079 185 F CA -1.243 56.388 58.000 -0.616 0.000 0.967 185 F CB 0.354 38.731 39.000 -1.039 0.000 1.169 185 F HN -0.363 nan 8.300 nan 0.000 0.472 186 N N 2.797 121.377 118.700 -0.200 0.000 3.124 186 N HA 0.165 4.907 4.740 0.002 0.000 0.284 186 N C -0.960 174.596 175.510 0.077 0.000 1.209 186 N CA -0.038 52.967 53.050 -0.075 0.000 1.149 186 N CB -0.130 38.338 38.487 -0.032 0.000 1.434 186 N HN 0.458 nan 8.380 nan 0.000 0.529 187 F N 0.352 120.413 119.950 0.184 0.000 2.543 187 F HA 0.019 4.547 4.527 0.002 0.000 0.375 187 F C 1.707 177.662 175.800 0.258 0.000 1.075 187 F CA -0.085 58.054 58.000 0.232 0.000 1.225 187 F CB 1.030 40.237 39.000 0.345 0.000 1.099 187 F HN 0.243 nan 8.300 nan 0.000 0.561 188 E N 2.694 123.150 120.200 0.426 0.000 2.538 188 E HA -0.041 4.310 4.350 0.002 0.000 0.207 188 E C 0.289 177.108 176.600 0.365 0.000 1.002 188 E CA -0.152 56.449 56.400 0.335 0.000 0.952 188 E CB 0.160 29.978 29.700 0.196 0.000 1.031 188 E HN 0.778 nan 8.360 nan 0.000 0.476 189 Y N -0.973 119.415 120.300 0.146 0.000 4.885 189 Y HA -0.399 4.153 4.550 0.002 0.000 0.251 189 Y C 1.172 177.087 175.900 0.025 0.000 0.969 189 Y CA 1.426 59.558 58.100 0.052 0.000 1.930 189 Y CB -2.193 36.298 38.460 0.053 0.000 1.403 189 Y HN 0.139 nan 8.280 nan 0.000 0.507 190 S N -0.923 114.535 115.700 -0.402 0.000 2.503 190 S HA 0.132 4.603 4.470 0.002 0.000 0.217 190 S C 0.433 174.966 174.600 -0.112 0.000 0.999 190 S CA 0.298 58.310 58.200 -0.313 0.000 0.914 190 S CB 0.051 63.082 63.200 -0.282 0.000 0.782 190 S HN 0.483 nan 8.310 nan 0.000 0.520 191 D N 3.767 124.153 120.400 -0.024 0.000 2.478 191 D HA 0.137 4.778 4.640 0.002 0.000 0.234 191 D C 0.244 176.523 176.300 -0.035 0.000 1.154 191 D CA 0.396 54.405 54.000 0.014 0.000 0.874 191 D CB 0.249 41.107 40.800 0.098 0.000 1.198 191 D HN 0.712 nan 8.370 nan 0.000 0.455 192 N N 1.011 119.690 118.700 -0.035 0.000 2.508 192 N HA 0.006 4.747 4.740 0.002 0.000 0.264 192 N C 1.277 176.736 175.510 -0.086 0.000 1.216 192 N CA -0.369 52.651 53.050 -0.050 0.000 0.943 192 N CB 0.650 39.120 38.487 -0.030 0.000 1.113 192 N HN 0.414 nan 8.380 nan 0.000 0.447 193 I N 0.585 121.108 120.570 -0.078 0.000 2.143 193 I HA -0.326 3.845 4.170 0.002 0.000 0.245 193 I C 2.244 178.301 176.117 -0.100 0.000 1.068 193 I CA 2.087 63.332 61.300 -0.091 0.000 1.326 193 I CB -0.807 37.159 38.000 -0.057 0.000 1.028 193 I HN 0.919 nan 8.210 nan 0.000 0.412 194 G N 0.154 108.913 108.800 -0.068 0.000 2.418 194 G HA2 -0.297 3.664 3.960 0.002 0.000 0.217 194 G HA3 -0.297 3.664 3.960 0.002 0.000 0.217 194 G C 1.689 176.540 174.900 -0.082 0.000 1.158 194 G CA 0.853 45.921 45.100 -0.053 0.000 0.771 194 G HN 0.319 nan 8.290 nan 0.000 0.545 195 K N -0.048 120.289 120.400 -0.105 0.000 2.074 195 K HA -0.012 4.310 4.320 0.002 0.000 0.209 195 K C 2.495 178.850 176.600 -0.408 0.000 1.048 195 K CA 1.033 57.237 56.287 -0.138 0.000 0.926 195 K CB -0.263 32.197 32.500 -0.066 0.000 0.713 195 K HN 0.344 nan 8.250 nan 0.000 0.444 196 L N -0.260 120.630 121.223 -0.555 0.000 2.093 196 L HA -0.114 4.227 4.340 0.002 0.000 0.208 196 L C 2.441 179.092 176.870 -0.365 0.000 1.085 196 L CA 1.130 55.463 54.840 -0.845 0.000 0.755 196 L CB -0.471 41.300 42.059 -0.479 0.000 0.904 196 L HN 0.247 nan 8.230 nan 0.000 0.435 197 A N -0.433 122.291 122.820 -0.160 0.000 2.123 197 A HA -0.049 4.272 4.320 0.002 0.000 0.214 197 A C 2.408 180.023 177.584 0.051 0.000 1.152 197 A CA 0.971 53.005 52.037 -0.004 0.000 0.728 197 A CB -0.283 18.741 19.000 0.039 0.000 0.814 197 A HN 0.381 nan 8.150 nan 0.000 0.464 198 S N 1.463 117.164 115.700 0.002 0.000 2.381 198 S HA -0.176 4.295 4.470 0.002 0.000 0.230 198 S C -0.418 174.256 174.600 0.124 0.000 1.052 198 S CA 1.962 60.199 58.200 0.061 0.000 1.068 198 S CB -1.743 61.460 63.200 0.006 0.000 0.918 198 S HN 0.482 nan 8.310 nan 0.000 0.448 199 P HA -0.048 nan 4.420 nan 0.000 0.218 199 P C 1.503 179.014 177.300 0.351 0.000 1.146 199 P CA 1.209 64.477 63.100 0.280 0.000 0.813 199 P CB -0.200 31.721 31.700 0.369 0.000 0.778 200 S N -0.572 115.283 115.700 0.258 0.000 2.359 200 S HA -0.182 4.290 4.470 0.002 0.000 0.223 200 S C 1.813 176.560 174.600 0.244 0.000 1.039 200 S CA 1.317 59.658 58.200 0.235 0.000 1.042 200 S CB -1.149 62.171 63.200 0.201 0.000 0.915 200 S HN 0.140 nan 8.310 nan 0.000 0.439 201 I N 1.257 121.982 120.570 0.258 0.000 2.264 201 I HA -0.240 3.931 4.170 0.002 0.000 0.248 201 I C 2.276 178.571 176.117 0.297 0.000 1.111 201 I CA 1.271 62.739 61.300 0.278 0.000 1.382 201 I CB -0.335 37.866 38.000 0.335 0.000 1.060 201 I HN 0.312 nan 8.210 nan 0.000 0.418 202 M N -0.458 119.336 119.600 0.323 0.000 2.388 202 M HA -0.080 4.401 4.480 0.002 0.000 0.265 202 M C 2.365 178.876 176.300 0.352 0.000 1.088 202 M CA 1.764 57.290 55.300 0.377 0.000 1.134 202 M CB -0.484 32.365 32.600 0.415 0.000 1.384 202 M HN 0.417 nan 8.290 nan 0.000 0.447 203 T N -1.670 113.060 114.554 0.293 0.000 3.010 203 T HA 0.194 4.546 4.350 0.002 0.000 0.252 203 T C 1.915 176.686 174.700 0.119 0.000 1.047 203 T CA 0.706 62.883 62.100 0.128 0.000 1.140 203 T CB -0.208 68.717 68.868 0.095 0.000 0.885 203 T HN 0.260 nan 8.240 nan 0.000 0.464 204 A N 2.354 125.307 122.820 0.222 0.000 1.972 204 A HA -0.013 4.309 4.320 0.002 0.000 0.219 204 A C 2.614 180.273 177.584 0.125 0.000 1.169 204 A CA 2.061 54.260 52.037 0.269 0.000 0.635 204 A CB -1.174 17.922 19.000 0.160 0.000 0.810 204 A HN 0.805 nan 8.150 nan 0.000 0.446 205 S N -0.810 114.923 115.700 0.054 0.000 2.595 205 S HA 0.010 4.482 4.470 0.002 0.000 0.235 205 S C 1.268 175.642 174.600 -0.376 0.000 0.974 205 S CA 1.180 59.380 58.200 -0.000 0.000 0.942 205 S CB -0.532 62.854 63.200 0.310 0.000 0.766 205 S HN 0.548 nan 8.310 nan 0.000 0.536 206 M N 0.589 119.871 119.600 -0.530 0.000 2.475 206 M HA 0.420 4.901 4.480 0.002 0.000 0.261 206 M C -1.144 174.753 176.300 -0.673 0.000 1.177 206 M CA -0.025 54.825 55.300 -0.751 0.000 0.979 206 M CB 0.101 32.237 32.600 -0.774 0.000 1.482 206 M HN 0.164 nan 8.290 nan 0.000 0.484 207 F N -0.786 119.181 119.950 0.028 0.000 2.540 207 F HA 0.281 4.809 4.527 0.002 0.000 0.317 207 F C 1.367 177.181 175.800 0.023 0.000 1.104 207 F CA -1.204 56.764 58.000 -0.054 0.000 0.913 207 F CB 1.461 40.251 39.000 -0.351 0.000 1.170 207 F HN 0.013 nan 8.300 nan 0.000 0.450 208 S N 0.887 116.733 115.700 0.242 0.000 2.400 208 S HA -0.261 4.211 4.470 0.002 0.000 0.232 208 S C 1.510 176.193 174.600 0.139 0.000 1.025 208 S CA 1.479 59.781 58.200 0.171 0.000 0.993 208 S CB -0.343 62.777 63.200 -0.133 0.000 0.808 208 S HN 0.746 nan 8.310 nan 0.000 0.478 209 Q N 1.409 121.148 119.800 -0.103 0.000 2.297 209 Q HA 0.068 4.409 4.340 0.002 0.000 0.208 209 Q C 2.209 178.128 176.000 -0.135 0.000 0.981 209 Q CA 1.476 57.174 55.803 -0.174 0.000 0.876 209 Q CB -0.567 27.880 28.738 -0.485 0.000 0.921 209 Q HN 0.661 nan 8.270 nan 0.000 0.446 210 S N -0.812 114.757 115.700 -0.217 0.000 2.522 210 S HA -0.010 4.462 4.470 0.002 0.000 0.227 210 S C -0.301 174.090 174.600 -0.349 0.000 0.986 210 S CA 0.405 58.370 58.200 -0.393 0.000 0.929 210 S CB 0.117 62.907 63.200 -0.683 0.000 0.769 210 S HN 0.354 nan 8.310 nan 0.000 0.529 211 Y N 1.083 121.519 120.300 0.227 0.000 2.480 211 Y HA 0.291 4.842 4.550 0.002 0.000 0.356 211 Y C 1.330 177.375 175.900 0.241 0.000 0.922 211 Y CA -1.232 57.054 58.100 0.310 0.000 1.146 211 Y CB -0.417 38.168 38.460 0.209 0.000 1.185 211 Y HN 0.131 nan 8.280 nan 0.000 0.624 212 S N -2.230 113.621 115.700 0.252 0.000 2.474 212 S HA -0.242 4.229 4.470 0.002 0.000 0.235 212 S C 1.610 176.216 174.600 0.010 0.000 0.997 212 S CA 1.457 59.733 58.200 0.127 0.000 0.949 212 S CB -0.366 62.877 63.200 0.072 0.000 0.766 212 S HN 0.699 nan 8.310 nan 0.000 0.517 213 H N 0.499 119.466 119.070 -0.172 0.000 2.495 213 H HA 0.198 4.755 4.556 0.002 0.000 0.287 213 H C 0.868 175.666 175.328 -0.884 0.000 1.033 213 H CA 1.005 56.661 56.048 -0.652 0.000 1.307 213 H CB -0.172 28.824 29.762 -1.277 0.000 1.401 213 H HN 0.516 nan 8.280 nan 0.000 0.555 214 F N -1.720 117.870 119.950 -0.599 0.000 2.694 214 F HA 0.261 4.789 4.527 0.002 0.000 0.292 214 F C -0.364 174.821 175.800 -1.025 0.000 1.121 214 F CA -0.270 57.149 58.000 -0.968 0.000 1.352 214 F CB 0.629 38.844 39.000 -1.308 0.000 1.107 214 F HN -0.086 nan 8.300 nan 0.000 0.597 215 F N -1.182 118.783 119.950 0.024 0.000 2.588 215 F HA 0.427 4.955 4.527 0.002 0.000 0.310 215 F C 0.834 176.623 175.800 -0.017 0.000 1.082 215 F CA -1.092 56.914 58.000 0.009 0.000 0.929 215 F CB 1.678 40.705 39.000 0.045 0.000 1.254 215 F HN -0.400 nan 8.300 nan 0.000 0.455 216 S N -0.786 115.023 115.700 0.182 0.000 2.575 216 S HA 0.161 4.632 4.470 0.002 0.000 0.230 216 S C 0.316 174.963 174.600 0.078 0.000 1.062 216 S CA -0.110 58.140 58.200 0.084 0.000 0.913 216 S CB 0.374 63.591 63.200 0.028 0.000 0.837 216 S HN 0.456 nan 8.310 nan 0.000 0.487 217 S N 2.451 118.206 115.700 0.091 0.000 2.745 217 S HA 0.575 5.046 4.470 0.002 0.000 0.292 217 S C -2.788 171.835 174.600 0.039 0.000 1.133 217 S CA -1.225 57.006 58.200 0.051 0.000 0.998 217 S CB 0.358 63.576 63.200 0.030 0.000 1.087 217 S HN 0.033 nan 8.310 nan 0.000 0.551 218 P HA 0.351 nan 4.420 nan 0.000 0.266 218 P C -1.471 175.787 177.300 -0.071 0.000 1.195 218 P CA -0.000 63.087 63.100 -0.020 0.000 0.768 218 P CB 0.302 32.006 31.700 0.007 0.000 0.838 219 A N 2.914 125.641 122.820 -0.155 0.000 2.359 219 A HA 0.447 4.768 4.320 0.002 0.000 0.303 219 A C -0.126 177.397 177.584 -0.103 0.000 1.066 219 A CA -0.786 51.115 52.037 -0.227 0.000 0.730 219 A CB 1.170 19.768 19.000 -0.670 0.000 1.211 219 A HN 0.366 nan 8.150 nan 0.000 0.439 220 R N 0.393 120.846 120.500 -0.079 0.000 2.640 220 R HA 0.146 4.487 4.340 0.002 0.000 0.270 220 R C -0.483 175.746 176.300 -0.118 0.000 1.024 220 R CA 0.380 56.457 56.100 -0.038 0.000 1.085 220 R CB 0.709 31.005 30.300 -0.007 0.000 0.963 220 R HN 0.729 nan 8.270 nan 0.000 0.426 221 C N 5.780 124.936 119.300 -0.240 0.000 2.345 221 C HA 0.414 4.875 4.460 0.002 0.000 0.323 221 C C -0.643 174.091 174.990 -0.428 0.000 1.276 221 C CA -0.964 57.646 59.018 -0.679 0.000 1.543 221 C CB 0.394 27.683 27.740 -0.752 0.000 2.211 221 C HN 0.641 nan 8.230 nan 0.000 0.493 222 L N 8.511 129.402 121.223 -0.553 0.000 2.277 222 L HA 0.630 4.971 4.340 0.002 0.000 0.284 222 L C -0.419 176.226 176.870 -0.375 0.000 1.028 222 L CA 0.121 54.564 54.840 -0.661 0.000 0.835 222 L CB 0.827 42.084 42.059 -1.335 0.000 1.215 222 L HN 0.549 nan 8.230 nan 0.000 0.425 223 V N 5.999 125.761 119.914 -0.254 0.000 2.644 223 V HA 0.432 4.554 4.120 0.002 0.000 0.295 223 V C 0.339 176.343 176.094 -0.150 0.000 1.053 223 V CA -0.591 61.672 62.300 -0.062 0.000 0.987 223 V CB 1.585 33.465 31.823 0.094 0.000 1.006 223 V HN 0.611 nan 8.190 nan 0.000 0.472 224 L N 3.752 124.950 121.223 -0.042 0.000 2.346 224 L HA 0.776 5.117 4.340 0.002 0.000 0.276 224 L C -0.752 176.180 176.870 0.103 0.000 1.006 224 L CA -0.305 54.566 54.840 0.050 0.000 0.817 224 L CB 1.888 44.039 42.059 0.152 0.000 1.272 224 L HN 0.622 nan 8.230 nan 0.000 0.421 225 D N 0.179 120.645 120.400 0.110 0.000 2.728 225 D HA 0.086 4.728 4.640 0.002 0.000 0.249 225 D C -1.257 174.936 176.300 -0.178 0.000 1.225 225 D CA -0.340 53.700 54.000 0.066 0.000 0.748 225 D CB 2.336 43.213 40.800 0.128 0.000 1.326 225 D HN 0.332 nan 8.370 nan 0.000 0.426 226 S N 1.320 116.821 115.700 -0.330 0.000 2.562 226 S HA 0.112 4.583 4.470 0.002 0.000 0.281 226 S C 1.750 176.288 174.600 -0.102 0.000 1.333 226 S CA -0.338 57.450 58.200 -0.685 0.000 1.052 226 S CB 0.354 63.357 63.200 -0.329 0.000 0.884 226 S HN 0.458 nan 8.310 nan 0.000 0.506 227 I N 5.183 125.684 120.570 -0.115 0.000 2.315 227 I HA -0.200 3.972 4.170 0.002 0.000 0.251 227 I C 2.360 178.436 176.117 -0.067 0.000 1.125 227 I CA 1.845 63.106 61.300 -0.065 0.000 1.392 227 I CB -0.301 37.639 38.000 -0.101 0.000 1.065 227 I HN 0.935 nan 8.210 nan 0.000 0.424 228 K N 0.510 120.874 120.400 -0.060 0.000 2.248 228 K HA -0.281 4.040 4.320 0.002 0.000 0.208 228 K C 0.697 177.333 176.600 0.060 0.000 1.044 228 K CA 2.225 58.481 56.287 -0.052 0.000 0.933 228 K CB -0.228 32.238 32.500 -0.056 0.000 0.723 228 K HN 0.483 nan 8.250 nan 0.000 0.475 229 N N -0.134 118.682 118.700 0.193 0.000 2.235 229 N HA 0.034 4.775 4.740 0.002 0.000 0.231 229 N C 0.949 176.695 175.510 0.393 0.000 1.177 229 N CA 0.180 53.477 53.050 0.412 0.000 0.874 229 N CB 0.997 39.768 38.487 0.474 0.000 1.097 229 N HN -0.034 nan 8.380 nan 0.000 0.518 230 V N 1.058 121.055 119.914 0.138 0.000 2.380 230 V HA -0.278 3.843 4.120 0.002 0.000 0.251 230 V C 2.363 178.515 176.094 0.097 0.000 1.063 230 V CA 1.707 63.976 62.300 -0.053 0.000 1.055 230 V CB -0.442 31.129 31.823 -0.420 0.000 0.657 230 V HN 0.349 nan 8.190 nan 0.000 0.455 231 Q N -1.105 118.761 119.800 0.110 0.000 2.084 231 Q HA -0.203 4.138 4.340 0.002 0.000 0.202 231 Q C 2.215 178.171 176.000 -0.074 0.000 0.978 231 Q CA 1.865 57.709 55.803 0.068 0.000 0.844 231 Q CB -0.307 28.534 28.738 0.172 0.000 0.898 231 Q HN 0.652 nan 8.270 nan 0.000 0.426 232 F N 1.264 120.860 119.950 -0.589 0.000 2.126 232 F HA -0.251 4.277 4.527 0.002 0.000 0.299 232 F C 2.120 177.713 175.800 -0.346 0.000 1.096 232 F CA 1.591 59.081 58.000 -0.850 0.000 1.255 232 F CB -0.304 37.896 39.000 -1.334 0.000 0.997 232 F HN 0.181 nan 8.300 nan 0.000 0.479 233 H N -0.943 118.036 119.070 -0.151 0.000 2.421 233 H HA -0.076 4.481 4.556 0.002 0.000 0.298 233 H C 2.373 177.638 175.328 -0.105 0.000 1.087 233 H CA 1.475 57.449 56.048 -0.124 0.000 1.330 233 H CB -0.319 29.526 29.762 0.138 0.000 1.388 233 H HN 0.260 nan 8.280 nan 0.000 0.526 234 S N 0.499 116.225 115.700 0.044 0.000 2.423 234 S HA -0.059 4.412 4.470 0.002 0.000 0.231 234 S C 2.328 176.905 174.600 -0.038 0.000 1.014 234 S CA 0.500 58.709 58.200 0.015 0.000 0.965 234 S CB -0.025 63.185 63.200 0.016 0.000 0.785 234 S HN 0.313 nan 8.310 nan 0.000 0.495 235 I N 1.383 121.885 120.570 -0.113 0.000 2.202 235 I HA -0.159 4.012 4.170 0.002 0.000 0.242 235 I C 2.068 178.108 176.117 -0.128 0.000 1.091 235 I CA 1.289 62.519 61.300 -0.116 0.000 1.368 235 I CB -0.486 37.425 38.000 -0.148 0.000 1.058 235 I HN 0.250 nan 8.210 nan 0.000 0.410 236 I N 0.943 121.362 120.570 -0.252 0.000 2.264 236 I HA -0.322 3.849 4.170 0.002 0.000 0.248 236 I C 2.016 178.157 176.117 0.039 0.000 1.111 236 I CA 1.388 62.600 61.300 -0.147 0.000 1.382 236 I CB -0.525 37.295 38.000 -0.301 0.000 1.060 236 I HN 0.234 nan 8.210 nan 0.000 0.418 237 D N 0.557 120.973 120.400 0.026 0.000 2.123 237 D HA -0.219 4.422 4.640 0.002 0.000 0.196 237 D C 2.249 178.579 176.300 0.050 0.000 0.992 237 D CA 1.258 55.299 54.000 0.067 0.000 0.833 237 D CB -0.226 40.606 40.800 0.053 0.000 0.954 237 D HN 0.373 nan 8.370 nan 0.000 0.455 238 Q N -0.388 119.423 119.800 0.018 0.000 2.167 238 Q HA -0.035 4.306 4.340 0.002 0.000 0.202 238 Q C 2.276 178.270 176.000 -0.009 0.000 0.970 238 Q CA 0.641 56.446 55.803 0.003 0.000 0.855 238 Q CB 0.063 28.800 28.738 -0.002 0.000 0.911 238 Q HN 0.359 nan 8.270 nan 0.000 0.438 239 I N 0.081 120.654 120.570 0.005 0.000 2.202 239 I HA -0.257 3.915 4.170 0.002 0.000 0.242 239 I C 2.372 178.437 176.117 -0.086 0.000 1.091 239 I CA 0.823 62.109 61.300 -0.024 0.000 1.368 239 I CB -0.445 37.577 38.000 0.035 0.000 1.058 239 I HN 0.167 nan 8.210 nan 0.000 0.410 240 A N 1.140 123.980 122.820 0.033 0.000 1.903 240 A HA -0.303 4.019 4.320 0.002 0.000 0.219 240 A C 2.446 179.980 177.584 -0.083 0.000 1.191 240 A CA 3.030 55.070 52.037 0.006 0.000 0.638 240 A CB -1.409 17.750 19.000 0.264 0.000 0.823 240 A HN 0.555 nan 8.150 nan 0.000 0.451 241 T N -2.063 112.466 114.554 -0.042 0.000 2.770 241 T HA -0.149 4.202 4.350 0.002 0.000 0.263 241 T C 1.878 176.511 174.700 -0.111 0.000 1.039 241 T CA 2.065 64.131 62.100 -0.056 0.000 1.142 241 T CB -1.497 67.356 68.868 -0.025 0.000 0.868 241 T HN 0.709 nan 8.240 nan 0.000 0.435 242 T N -0.009 114.473 114.554 -0.120 0.000 3.098 242 T HA 0.179 4.530 4.350 0.002 0.000 0.266 242 T C 1.561 176.120 174.700 -0.234 0.000 1.145 242 T CA 0.470 62.486 62.100 -0.140 0.000 1.092 242 T CB -0.548 68.260 68.868 -0.101 0.000 0.908 242 T HN 0.402 nan 8.240 nan 0.000 0.526 243 L N -0.065 120.933 121.223 -0.374 0.000 2.766 243 L HA 0.332 4.673 4.340 0.002 0.000 0.242 243 L C 0.294 176.791 176.870 -0.621 0.000 1.136 243 L CA -0.258 54.196 54.840 -0.644 0.000 0.933 243 L CB -0.084 41.253 42.059 -1.204 0.000 1.241 243 L HN 0.163 nan 8.230 nan 0.000 0.522 244 N N -0.343 118.156 118.700 -0.335 0.000 2.741 244 N HA -0.196 4.545 4.740 0.002 0.000 0.250 244 N C -0.282 175.220 175.510 -0.014 0.000 1.115 244 N CA 0.900 53.858 53.050 -0.153 0.000 0.724 244 N CB -1.267 37.160 38.487 -0.100 0.000 1.090 244 N HN 0.120 nan 8.380 nan 0.000 0.558 245 F N 0.809 120.651 119.950 -0.180 0.000 2.362 245 F HA 0.484 5.012 4.527 0.002 0.000 0.311 245 F C 1.662 177.449 175.800 -0.021 0.000 1.161 245 F CA -1.245 56.643 58.000 -0.186 0.000 1.085 245 F CB 0.302 38.937 39.000 -0.608 0.000 1.311 245 F HN -0.177 nan 8.300 nan 0.000 0.524 246 I N 1.073 121.825 120.570 0.304 0.000 2.371 246 I HA 0.136 4.308 4.170 0.002 0.000 0.290 246 I C -0.017 176.279 176.117 0.299 0.000 1.028 246 I CA -0.573 60.862 61.300 0.226 0.000 1.345 246 I CB 0.538 38.626 38.000 0.148 0.000 1.407 246 I HN 0.363 nan 8.210 nan 0.000 0.501 247 Q N 7.371 127.289 119.800 0.197 0.000 2.255 247 Q HA 0.109 4.450 4.340 0.002 0.000 0.280 247 Q C -2.188 173.870 176.000 0.096 0.000 1.068 247 Q CA -1.512 54.391 55.803 0.167 0.000 0.911 247 Q CB 0.069 28.870 28.738 0.105 0.000 1.157 247 Q HN 0.320 nan 8.270 nan 0.000 0.380 248 P HA -0.056 nan 4.420 nan 0.000 0.267 248 P C -0.441 176.826 177.300 -0.055 0.000 1.205 248 P CA -0.061 63.002 63.100 -0.062 0.000 0.765 248 P CB 0.604 32.223 31.700 -0.136 0.000 0.828 249 T N 0.967 115.469 114.554 -0.087 0.000 2.884 249 T HA 0.411 4.762 4.350 0.002 0.000 0.298 249 T C -0.267 174.289 174.700 -0.241 0.000 0.998 249 T CA -0.332 61.698 62.100 -0.117 0.000 1.124 249 T CB 0.035 68.855 68.868 -0.079 0.000 0.931 249 T HN 0.080 nan 8.240 nan 0.000 0.531 250 V N 4.791 124.536 119.914 -0.281 0.000 2.686 250 V HA 0.489 4.611 4.120 0.002 0.000 0.306 250 V C -0.302 175.435 176.094 -0.595 0.000 1.065 250 V CA -0.981 60.997 62.300 -0.536 0.000 0.894 250 V CB 1.794 33.125 31.823 -0.819 0.000 1.004 250 V HN 0.900 nan 8.190 nan 0.000 0.424 251 L N 4.455 125.351 121.223 -0.544 0.000 2.313 251 L HA 0.645 4.987 4.340 0.002 0.000 0.283 251 L C -1.199 175.547 176.870 -0.206 0.000 1.013 251 L CA -0.243 54.448 54.840 -0.249 0.000 0.816 251 L CB 1.650 43.675 42.059 -0.056 0.000 1.236 251 L HN 0.468 nan 8.230 nan 0.000 0.419 252 F N 0.840 120.880 119.950 0.151 0.000 2.443 252 F HA 0.413 4.941 4.527 0.002 0.000 0.335 252 F C 0.419 176.132 175.800 -0.145 0.000 1.104 252 F CA -0.724 57.261 58.000 -0.025 0.000 1.013 252 F CB 1.205 40.139 39.000 -0.110 0.000 1.136 252 F HN 0.489 nan 8.300 nan 0.000 0.470 253 H N -0.282 118.631 119.070 -0.261 0.000 2.567 253 H HA 0.762 5.320 4.556 0.002 0.000 0.345 253 H C -0.238 174.848 175.328 -0.404 0.000 1.169 253 H CA -1.207 54.418 56.048 -0.705 0.000 1.227 253 H CB 0.291 29.230 29.762 -1.372 0.000 1.607 253 H HN 0.678 nan 8.280 nan 0.000 0.534 254 K N 2.459 122.692 120.400 -0.279 0.000 2.336 254 K HA 0.178 4.499 4.320 0.002 0.000 0.262 254 K C 0.411 177.028 176.600 0.030 0.000 0.992 254 K CA -0.312 55.821 56.287 -0.257 0.000 0.927 254 K CB -0.250 32.023 32.500 -0.378 0.000 0.956 254 K HN 0.676 nan 8.250 nan 0.000 0.495 255 M N 1.608 121.290 119.600 0.136 0.000 2.248 255 M HA 0.086 4.567 4.480 0.002 0.000 0.345 255 M C -0.185 176.166 176.300 0.084 0.000 1.243 255 M CA -0.346 55.044 55.300 0.149 0.000 1.090 255 M CB 0.429 33.153 32.600 0.206 0.000 1.683 255 M HN 0.339 nan 8.290 nan 0.000 0.450 256 V N 7.259 127.214 119.914 0.067 0.000 2.385 256 V HA 0.247 4.369 4.120 0.002 0.000 0.269 256 V C -1.642 174.497 176.094 0.075 0.000 1.043 256 V CA -1.291 61.027 62.300 0.030 0.000 0.906 256 V CB 0.843 32.698 31.823 0.052 0.000 0.995 256 V HN 0.702 nan 8.190 nan 0.000 0.467 257 P HA 0.283 nan 4.420 nan 0.000 0.275 257 P C -0.285 177.033 177.300 0.031 0.000 1.228 257 P CA -0.368 62.754 63.100 0.037 0.000 0.786 257 P CB 1.073 32.776 31.700 0.005 0.000 0.927 258 L N 2.037 123.267 121.223 0.011 0.000 2.476 258 L HA 0.112 4.453 4.340 0.002 0.000 0.255 258 L C 2.125 179.002 176.870 0.012 0.000 1.218 258 L CA -0.517 54.332 54.840 0.014 0.000 0.819 258 L CB -0.108 41.953 42.059 0.004 0.000 1.119 258 L HN 0.329 nan 8.230 nan 0.000 0.485 259 L N 0.270 121.512 121.223 0.032 0.000 2.549 259 L HA -0.085 4.256 4.340 0.002 0.000 0.229 259 L C 1.812 178.741 176.870 0.098 0.000 1.158 259 L CA 0.408 55.282 54.840 0.057 0.000 0.842 259 L CB -0.250 41.839 42.059 0.050 0.000 0.952 259 L HN 0.642 nan 8.230 nan 0.000 0.452 260 S N -0.351 115.383 115.700 0.056 0.000 2.593 260 S HA 0.317 4.788 4.470 0.002 0.000 0.217 260 S C 0.888 175.442 174.600 -0.078 0.000 0.966 260 S CA 0.449 58.692 58.200 0.073 0.000 0.914 260 S CB 0.238 63.444 63.200 0.010 0.000 0.776 260 S HN 0.568 nan 8.310 nan 0.000 0.523 261 G N 0.147 108.845 108.800 -0.170 0.000 2.907 261 G HA2 0.071 4.032 3.960 0.002 0.000 0.686 261 G HA3 0.071 4.032 3.960 0.002 0.000 0.686 261 G C 0.052 174.776 174.900 -0.294 0.000 1.115 261 G CA -0.667 44.197 45.100 -0.394 0.000 0.760 261 G HN 0.720 nan 8.290 nan 0.000 0.620 262 V N -0.075 119.683 119.914 -0.260 0.000 0.476 262 V HA -0.356 3.765 4.120 0.002 0.000 0.092 262 V C 2.557 178.438 176.094 -0.355 0.000 2.421 262 V CA 3.230 65.389 62.300 -0.234 0.000 3.656 262 V CB -1.822 29.856 31.823 -0.241 0.000 0.936 262 V HN 2.669 nan 8.190 nan 0.000 0.982 263 T N -2.342 111.909 114.554 -0.504 0.000 3.069 263 T HA 0.297 4.648 4.350 0.002 0.000 0.252 263 T C 0.270 174.289 174.700 -1.135 0.000 1.053 263 T CA 0.495 62.160 62.100 -0.725 0.000 0.964 263 T CB 0.062 68.653 68.868 -0.462 0.000 1.005 263 T HN 0.573 nan 8.240 nan 0.000 0.532 264 K N 1.050 120.932 120.400 -0.864 0.000 2.240 264 K HA 0.473 4.795 4.320 0.002 0.000 0.271 264 K C -1.133 175.138 176.600 -0.549 0.000 1.018 264 K CA -0.708 55.198 56.287 -0.635 0.000 0.874 264 K CB 1.000 33.324 32.500 -0.293 0.000 1.098 264 K HN 0.096 nan 8.250 nan 0.000 0.458 265 F N 0.982 120.905 119.950 -0.045 0.000 2.735 265 F HA 0.155 4.683 4.527 0.002 0.000 0.304 265 F C 0.316 176.112 175.800 -0.006 0.000 1.119 265 F CA -0.882 57.098 58.000 -0.033 0.000 1.280 265 F CB 0.016 38.990 39.000 -0.043 0.000 0.994 265 F HN 0.422 nan 8.300 nan 0.000 0.520 266 D N 0.624 121.094 120.400 0.117 0.000 2.273 266 D HA 0.018 4.660 4.640 0.002 0.000 0.247 266 D C 0.355 176.703 176.300 0.081 0.000 1.313 266 D CA 0.030 54.080 54.000 0.084 0.000 0.974 266 D CB 0.982 41.809 40.800 0.045 0.000 1.157 266 D HN 0.088 nan 8.370 nan 0.000 0.533 267 I N 0.985 121.590 120.570 0.060 0.000 2.315 267 I HA 0.182 4.354 4.170 0.002 0.000 0.291 267 I C -2.305 173.851 176.117 0.065 0.000 1.006 267 I CA -2.146 59.189 61.300 0.059 0.000 1.265 267 I CB 1.270 39.297 38.000 0.046 0.000 1.387 267 I HN -0.021 nan 8.210 nan 0.000 0.475 268 P HA 0.059 nan 4.420 nan 0.000 0.263 268 P C -0.971 176.373 177.300 0.073 0.000 1.195 268 P CA 0.137 63.279 63.100 0.070 0.000 0.762 268 P CB 0.612 32.354 31.700 0.069 0.000 0.799 269 S N 1.093 116.842 115.700 0.081 0.000 2.794 269 S HA 0.330 4.801 4.470 0.002 0.000 0.299 269 S C 0.807 175.462 174.600 0.091 0.000 1.179 269 S CA -0.466 57.792 58.200 0.096 0.000 0.838 269 S CB 1.130 64.404 63.200 0.124 0.000 1.206 269 S HN 0.251 nan 8.310 nan 0.000 0.523 270 D N -0.020 120.435 120.400 0.091 0.000 2.149 270 D HA -0.137 4.505 4.640 0.002 0.000 0.198 270 D C 1.642 177.935 176.300 -0.012 0.000 0.990 270 D CA 1.791 55.804 54.000 0.021 0.000 0.839 270 D CB -0.380 40.410 40.800 -0.016 0.000 0.948 270 D HN 0.623 nan 8.370 nan 0.000 0.460 271 H N -0.472 118.611 119.070 0.021 0.000 2.387 271 H HA -0.062 4.495 4.556 0.002 0.000 0.299 271 H C 1.577 176.917 175.328 0.019 0.000 1.090 271 H CA 1.414 57.473 56.048 0.019 0.000 1.332 271 H CB 0.174 29.949 29.762 0.021 0.000 1.386 271 H HN 0.260 nan 8.280 nan 0.000 0.516 272 N N 0.336 119.120 118.700 0.140 0.000 2.349 272 N HA -0.054 4.687 4.740 0.002 0.000 0.180 272 N C 1.145 176.686 175.510 0.052 0.000 1.024 272 N CA 0.657 53.758 53.050 0.086 0.000 0.869 272 N CB 0.281 38.813 38.487 0.074 0.000 1.022 272 N HN 0.197 nan 8.380 nan 0.000 0.433 273 S N -0.222 115.503 115.700 0.042 0.000 2.704 273 S HA 0.582 5.053 4.470 0.002 0.000 0.296 273 S C -0.409 174.190 174.600 -0.003 0.000 1.138 273 S CA -0.922 57.289 58.200 0.018 0.000 0.875 273 S CB 1.205 64.419 63.200 0.024 0.000 1.151 273 S HN 0.023 nan 8.310 nan 0.000 0.500 274 I N 1.773 122.326 120.570 -0.029 0.000 2.634 274 I HA 0.191 4.362 4.170 0.002 0.000 0.284 274 I C -0.715 175.383 176.117 -0.032 0.000 1.124 274 I CA -0.644 60.630 61.300 -0.043 0.000 1.417 274 I CB 0.395 38.342 38.000 -0.088 0.000 1.396 274 I HN 0.410 nan 8.210 nan 0.000 0.571 275 L N 6.142 127.358 121.223 -0.013 0.000 2.322 275 L HA 0.291 4.632 4.340 0.002 0.000 0.279 275 L C 0.820 177.702 176.870 0.019 0.000 1.036 275 L CA -0.162 54.679 54.840 0.001 0.000 0.807 275 L CB 1.345 43.415 42.059 0.019 0.000 1.226 275 L HN 0.539 nan 8.230 nan 0.000 0.433 276 L N 1.038 122.273 121.223 0.020 0.000 2.549 276 L HA -0.110 4.231 4.340 0.002 0.000 0.230 276 L C 1.549 178.573 176.870 0.256 0.000 1.162 276 L CA 0.849 55.741 54.840 0.088 0.000 0.834 276 L CB -0.367 41.726 42.059 0.056 0.000 0.947 276 L HN 0.860 nan 8.230 nan 0.000 0.452 277 S N -3.247 112.580 115.700 0.211 0.000 2.597 277 S HA 0.119 4.590 4.470 0.002 0.000 0.224 277 S C 0.317 174.984 174.600 0.112 0.000 0.955 277 S CA -0.672 57.657 58.200 0.215 0.000 0.933 277 S CB -0.158 63.174 63.200 0.219 0.000 0.788 277 S HN 0.131 nan 8.310 nan 0.000 0.488 278 D N 2.794 123.243 120.400 0.081 0.000 2.264 278 D HA 0.357 4.998 4.640 0.002 0.000 0.249 278 D C 0.069 176.389 176.300 0.034 0.000 1.070 278 D CA -0.274 53.752 54.000 0.042 0.000 0.912 278 D CB 0.655 41.468 40.800 0.020 0.000 1.193 278 D HN 0.137 nan 8.370 nan 0.000 0.427 279 N N 0.075 118.786 118.700 0.019 0.000 2.267 279 N HA 0.011 4.752 4.740 0.002 0.000 0.226 279 N C 0.938 176.453 175.510 0.007 0.000 1.314 279 N CA -0.011 53.045 53.050 0.010 0.000 0.887 279 N CB 0.405 38.894 38.487 0.003 0.000 1.120 279 N HN 0.444 nan 8.380 nan 0.000 0.440 280 A N 1.785 124.607 122.820 0.003 0.000 1.877 280 A HA -0.233 4.088 4.320 0.002 0.000 0.216 280 A C 1.797 179.380 177.584 -0.003 0.000 1.186 280 A CA 2.068 54.105 52.037 0.001 0.000 0.620 280 A CB -0.522 18.477 19.000 -0.002 0.000 0.822 280 A HN 0.819 nan 8.150 nan 0.000 0.443 281 K N -0.439 119.958 120.400 -0.005 0.000 2.097 281 K HA -0.157 4.164 4.320 0.002 0.000 0.205 281 K C 2.016 178.610 176.600 -0.010 0.000 1.050 281 K CA 1.509 57.792 56.287 -0.008 0.000 0.938 281 K CB -0.349 32.147 32.500 -0.008 0.000 0.718 281 K HN 0.579 nan 8.250 nan 0.000 0.442 282 Q N 1.064 120.858 119.800 -0.009 0.000 2.079 282 Q HA -0.087 4.255 4.340 0.002 0.000 0.200 282 Q C 2.310 178.300 176.000 -0.016 0.000 0.974 282 Q CA 1.446 57.241 55.803 -0.013 0.000 0.840 282 Q CB -0.137 28.595 28.738 -0.009 0.000 0.898 282 Q HN 0.153 nan 8.270 nan 0.000 0.430 283 V N 1.229 121.135 119.914 -0.013 0.000 2.261 283 V HA -0.290 3.831 4.120 0.002 0.000 0.246 283 V C 2.212 178.293 176.094 -0.023 0.000 1.047 283 V CA 2.106 64.394 62.300 -0.020 0.000 1.015 283 V CB -0.613 31.201 31.823 -0.015 0.000 0.642 283 V HN 0.428 nan 8.190 nan 0.000 0.446 284 E N 0.256 120.445 120.200 -0.018 0.000 2.070 284 E HA -0.309 4.043 4.350 0.002 0.000 0.197 284 E C 2.533 179.122 176.600 -0.019 0.000 1.004 284 E CA 1.614 58.004 56.400 -0.018 0.000 0.805 284 E CB -0.202 29.490 29.700 -0.014 0.000 0.744 284 E HN 0.339 nan 8.360 nan 0.000 0.451 285 R N 1.105 121.595 120.500 -0.018 0.000 2.080 285 R HA -0.182 4.159 4.340 0.002 0.000 0.236 285 R C 2.101 178.389 176.300 -0.020 0.000 1.137 285 R CA 1.980 58.069 56.100 -0.019 0.000 0.943 285 R CB -0.266 30.021 30.300 -0.020 0.000 0.846 285 R HN 0.140 nan 8.270 nan 0.000 0.431 286 K N 0.068 120.455 120.400 -0.022 0.000 2.026 286 K HA -0.097 4.225 4.320 0.002 0.000 0.208 286 K C 2.196 178.787 176.600 -0.015 0.000 1.048 286 K CA 1.397 57.672 56.287 -0.019 0.000 0.929 286 K CB -0.169 32.316 32.500 -0.023 0.000 0.713 286 K HN 0.169 nan 8.250 nan 0.000 0.439 287 I N 2.021 122.578 120.570 -0.021 0.000 2.226 287 I HA -0.260 3.911 4.170 0.002 0.000 0.245 287 I C 1.786 177.894 176.117 -0.015 0.000 1.100 287 I CA 1.477 62.766 61.300 -0.019 0.000 1.374 287 I CB -1.064 36.918 38.000 -0.030 0.000 1.057 287 I HN 0.224 nan 8.210 nan 0.000 0.413 288 N N 0.866 119.556 118.700 -0.018 0.000 2.207 288 N HA -0.110 4.632 4.740 0.002 0.000 0.182 288 N C 1.854 177.352 175.510 -0.020 0.000 1.020 288 N CA 1.209 54.248 53.050 -0.019 0.000 0.858 288 N CB -0.001 38.475 38.487 -0.019 0.000 0.991 288 N HN 0.400 nan 8.380 nan 0.000 0.427 289 K N -0.398 119.992 120.400 -0.018 0.000 2.214 289 K HA 0.232 4.553 4.320 0.002 0.000 0.201 289 K C 1.449 178.040 176.600 -0.015 0.000 1.049 289 K CA 0.102 56.378 56.287 -0.019 0.000 0.978 289 K CB 0.427 32.917 32.500 -0.018 0.000 0.842 289 K HN -0.039 nan 8.250 nan 0.000 0.474 290 L N 0.752 121.973 121.223 -0.004 0.000 2.354 290 L HA 0.219 4.560 4.340 0.002 0.000 0.212 290 L C 0.716 177.606 176.870 0.034 0.000 1.091 290 L CA 0.417 55.264 54.840 0.013 0.000 0.828 290 L CB -0.552 41.516 42.059 0.016 0.000 0.973 290 L HN -0.016 nan 8.230 nan 0.000 0.461 291 A N 0.374 123.211 122.820 0.029 0.000 2.444 291 A HA 0.055 4.376 4.320 0.002 0.000 0.273 291 A C -0.195 177.443 177.584 0.091 0.000 1.136 291 A CA -0.323 51.752 52.037 0.063 0.000 0.799 291 A CB -0.745 18.277 19.000 0.037 0.000 1.081 291 A HN 0.148 nan 8.150 nan 0.000 0.509 292 F N 3.364 123.316 119.950 0.002 0.000 2.635 292 F HA 0.173 4.701 4.527 0.002 0.000 0.379 292 F C 1.023 176.840 175.800 0.028 0.000 1.094 292 F CA 1.543 59.549 58.000 0.010 0.000 1.300 292 F CB 0.589 39.590 39.000 0.001 0.000 1.035 292 F HN 0.499 nan 8.300 nan 0.000 0.581 293 S N 3.272 118.909 115.700 -0.105 0.000 2.549 293 S HA 0.614 5.085 4.470 0.002 0.000 0.297 293 S C 0.614 175.338 174.600 0.206 0.000 1.115 293 S CA -0.151 58.093 58.200 0.074 0.000 1.059 293 S CB 1.371 64.562 63.200 -0.015 0.000 1.046 293 S HN 0.912 nan 8.310 nan 0.000 0.506 294 G N 2.374 111.369 108.800 0.323 0.000 3.393 294 G HA2 0.432 4.393 3.960 0.002 0.000 0.255 294 G HA3 0.432 4.393 3.960 0.002 0.000 0.255 294 G C 0.568 175.609 174.900 0.236 0.000 1.097 294 G CA 0.003 45.294 45.100 0.319 0.000 0.780 294 G HN 0.892 nan 8.290 nan 0.000 0.540 295 G N 0.124 109.087 108.800 0.272 0.000 2.588 295 G HA2 0.477 4.438 3.960 0.002 0.000 0.278 295 G HA3 0.477 4.438 3.960 0.002 0.000 0.278 295 G C 0.213 175.206 174.900 0.154 0.000 1.307 295 G CA -0.634 44.619 45.100 0.255 0.000 1.016 295 G HN 0.144 nan 8.290 nan 0.000 0.503 296 R N -0.967 119.664 120.500 0.219 0.000 2.603 296 R HA 0.324 4.666 4.340 0.002 0.000 0.231 296 R C 0.728 177.065 176.300 0.062 0.000 1.263 296 R CA -0.808 55.346 56.100 0.091 0.000 1.102 296 R CB -0.164 30.172 30.300 0.060 0.000 1.527 296 R HN 0.513 nan 8.270 nan 0.000 0.554 297 N N 0.481 119.197 118.700 0.027 0.000 2.288 297 N HA -0.041 4.700 4.740 0.002 0.000 0.199 297 N C -0.273 175.239 175.510 0.004 0.000 1.043 297 N CA 1.182 54.235 53.050 0.005 0.000 0.947 297 N CB -0.829 37.656 38.487 -0.003 0.000 1.140 297 N HN 0.615 nan 8.380 nan 0.000 0.490 298 T N 0.046 114.603 114.554 0.005 0.000 2.866 298 T HA -0.015 4.336 4.350 0.002 0.000 0.293 298 T C 1.164 175.874 174.700 0.018 0.000 1.005 298 T CA 0.246 62.348 62.100 0.003 0.000 1.162 298 T CB 0.304 69.174 68.868 0.002 0.000 0.968 298 T HN 0.438 nan 8.240 nan 0.000 0.530 299 T N -0.104 114.451 114.554 0.001 0.000 3.051 299 T HA -0.077 4.274 4.350 0.002 0.000 0.269 299 T C 1.447 176.169 174.700 0.036 0.000 1.127 299 T CA 0.386 62.487 62.100 0.002 0.000 1.107 299 T CB -0.132 68.709 68.868 -0.045 0.000 0.898 299 T HN 0.639 nan 8.240 nan 0.000 0.517 300 E N 2.119 122.332 120.200 0.022 0.000 2.028 300 E HA -0.077 4.274 4.350 0.002 0.000 0.190 300 E C 2.157 178.770 176.600 0.021 0.000 0.984 300 E CA 1.012 57.422 56.400 0.017 0.000 0.800 300 E CB -0.504 29.198 29.700 0.004 0.000 0.758 300 E HN 0.654 nan 8.360 nan 0.000 0.448 301 E N 0.117 120.327 120.200 0.018 0.000 2.097 301 E HA -0.255 4.097 4.350 0.002 0.000 0.196 301 E C 2.108 178.702 176.600 -0.009 0.000 1.000 301 E CA 1.389 57.789 56.400 -0.000 0.000 0.804 301 E CB -0.234 29.466 29.700 -0.000 0.000 0.740 301 E HN 0.345 nan 8.360 nan 0.000 0.454 302 H N -0.157 118.872 119.070 -0.068 0.000 2.352 302 H HA -0.160 4.397 4.556 0.002 0.000 0.299 302 H C 2.248 177.515 175.328 -0.103 0.000 1.097 302 H CA 2.998 58.986 56.048 -0.100 0.000 1.311 302 H CB 0.059 29.767 29.762 -0.090 0.000 1.377 302 H HN 0.095 nan 8.280 nan 0.000 0.504 303 K N 0.419 120.857 120.400 0.064 0.000 2.001 303 K HA 0.073 4.395 4.320 0.002 0.000 0.208 303 K C 1.960 178.532 176.600 -0.046 0.000 1.048 303 K CA 1.753 58.047 56.287 0.012 0.000 0.932 303 K CB -1.138 31.377 32.500 0.025 0.000 0.715 303 K HN 0.528 nan 8.250 nan 0.000 0.437 304 K N 0.315 120.691 120.400 -0.040 0.000 3.129 304 K HA 0.699 5.020 4.320 0.002 0.000 0.241 304 K C 0.862 177.422 176.600 -0.067 0.000 1.239 304 K CA 0.588 56.846 56.287 -0.047 0.000 1.239 304 K CB -1.018 31.464 32.500 -0.029 0.000 1.347 304 K HN 1.324 nan 8.250 nan 0.000 0.435 305 L N -3.152 118.007 121.223 -0.106 0.000 2.899 305 L HA 0.580 4.921 4.340 0.002 0.000 0.329 305 L C 1.389 178.144 176.870 -0.191 0.000 1.061 305 L CA 0.713 55.480 54.840 -0.122 0.000 1.569 305 L CB -0.940 41.058 42.059 -0.102 0.000 2.617 305 L HN 1.671 nan 8.230 nan 0.000 0.549 306 G N -1.385 107.238 108.800 -0.295 0.000 2.408 306 G HA2 0.563 4.524 3.960 0.002 0.000 0.204 306 G HA3 0.563 4.524 3.960 0.002 0.000 0.204 306 G C 0.537 174.980 174.900 -0.762 0.000 1.186 306 G CA 0.615 45.456 45.100 -0.432 0.000 1.139 306 G HN 2.537 nan 8.290 nan 0.000 0.563 307 G N -0.972 107.398 108.800 -0.717 0.000 2.759 307 G HA2 0.641 4.603 3.960 0.002 0.000 0.297 307 G HA3 0.641 4.603 3.960 0.002 0.000 0.297 307 G C -1.030 173.605 174.900 -0.443 0.000 1.434 307 G CA -0.235 44.322 45.100 -0.905 0.000 0.980 307 G HN 0.618 nan 8.290 nan 0.000 0.531 308 Q N 1.378 121.088 119.800 -0.151 0.000 2.465 308 Q HA 0.260 4.601 4.340 0.002 0.000 0.237 308 Q C 0.608 176.672 176.000 0.107 0.000 1.051 308 Q CA -0.791 55.003 55.803 -0.015 0.000 0.874 308 Q CB 1.237 29.976 28.738 0.001 0.000 1.207 308 Q HN 0.628 nan 8.270 nan 0.000 0.508 309 C N 1.377 120.689 119.300 0.020 0.000 2.442 309 C HA -0.170 4.292 4.460 0.002 0.000 0.279 309 C C 1.871 176.914 174.990 0.089 0.000 1.237 309 C CA 0.763 59.738 59.018 -0.072 0.000 1.722 309 C CB -0.465 26.963 27.740 -0.520 0.000 2.056 309 C HN 1.017 nan 8.230 nan 0.000 0.469 310 D N 0.647 121.081 120.400 0.057 0.000 3.447 310 D HA -0.272 4.369 4.640 0.002 0.000 0.488 310 D C 0.855 177.182 176.300 0.044 0.000 0.709 310 D CA 2.938 56.965 54.000 0.044 0.000 1.484 310 D CB -0.851 39.958 40.800 0.015 0.000 0.486 310 D HN 0.586 nan 8.370 nan 0.000 0.406 311 I N -0.837 119.765 120.570 0.053 0.000 4.139 311 I HA 0.160 4.332 4.170 0.002 0.000 0.335 311 I C 0.388 176.567 176.117 0.104 0.000 1.327 311 I CA -0.296 61.007 61.300 0.004 0.000 1.112 311 I CB 0.208 38.171 38.000 -0.061 0.000 1.058 311 I HN 0.028 nan 8.210 nan 0.000 0.396 312 D N 2.469 122.989 120.400 0.199 0.000 2.348 312 D HA 0.051 4.692 4.640 0.002 0.000 0.259 312 D C 1.284 177.701 176.300 0.196 0.000 1.296 312 D CA 0.250 54.400 54.000 0.250 0.000 0.931 312 D CB 1.503 42.442 40.800 0.231 0.000 1.067 312 D HN -0.079 nan 8.370 nan 0.000 0.503 313 V N 3.711 123.729 119.914 0.174 0.000 2.332 313 V HA -0.273 3.848 4.120 0.002 0.000 0.248 313 V C 2.447 178.586 176.094 0.075 0.000 1.055 313 V CA 1.804 64.166 62.300 0.103 0.000 1.038 313 V CB -0.416 31.469 31.823 0.103 0.000 0.651 313 V HN 0.531 nan 8.190 nan 0.000 0.450 314 S N -0.230 115.516 115.700 0.076 0.000 2.383 314 S HA -0.228 4.244 4.470 0.002 0.000 0.229 314 S C 1.751 176.355 174.600 0.008 0.000 1.030 314 S CA 2.050 60.263 58.200 0.021 0.000 1.002 314 S CB -0.488 62.714 63.200 0.003 0.000 0.829 314 S HN 0.639 nan 8.310 nan 0.000 0.467 315 F N 2.624 122.512 119.950 -0.102 0.000 2.098 315 F HA -0.088 4.440 4.527 0.002 0.000 0.294 315 F C 2.487 178.247 175.800 -0.066 0.000 1.107 315 F CA 1.264 59.193 58.000 -0.118 0.000 1.234 315 F CB -0.528 38.381 39.000 -0.152 0.000 1.002 315 F HN 0.005 nan 8.300 nan 0.000 0.472 316 Q N 0.996 120.780 119.800 -0.025 0.000 2.062 316 Q HA -0.247 4.094 4.340 0.002 0.000 0.209 316 Q C 2.483 178.342 176.000 -0.235 0.000 0.996 316 Q CA 2.356 58.078 55.803 -0.134 0.000 0.859 316 Q CB -1.165 27.580 28.738 0.013 0.000 0.920 316 Q HN 0.517 nan 8.270 nan 0.000 0.415 317 L N 0.245 121.399 121.223 -0.115 0.000 2.012 317 L HA -0.205 4.136 4.340 0.002 0.000 0.210 317 L C 2.458 179.276 176.870 -0.087 0.000 1.073 317 L CA 0.831 55.660 54.840 -0.018 0.000 0.748 317 L CB -0.644 41.416 42.059 0.003 0.000 0.891 317 L HN 0.266 nan 8.230 nan 0.000 0.431 318 L N 0.557 121.646 121.223 -0.223 0.000 2.042 318 L HA -0.262 4.079 4.340 0.002 0.000 0.210 318 L C 2.161 178.815 176.870 -0.360 0.000 1.076 318 L CA 2.223 56.902 54.840 -0.269 0.000 0.749 318 L CB -0.970 40.921 42.059 -0.279 0.000 0.893 318 L HN 0.411 nan 8.230 nan 0.000 0.432 319 N N -0.061 118.289 118.700 -0.585 0.000 2.453 319 N HA -0.127 4.614 4.740 0.002 0.000 0.183 319 N C 1.726 177.026 175.510 -0.351 0.000 1.041 319 N CA 1.011 53.746 53.050 -0.526 0.000 0.900 319 N CB -0.059 38.012 38.487 -0.693 0.000 0.961 319 N HN 0.471 nan 8.380 nan 0.000 0.443 320 I N -1.484 118.839 120.570 -0.412 0.000 2.429 320 I HA -0.062 4.109 4.170 0.002 0.000 0.247 320 I C 0.614 176.387 176.117 -0.574 0.000 1.099 320 I CA 0.701 61.617 61.300 -0.641 0.000 1.422 320 I CB -0.040 37.338 38.000 -1.037 0.000 1.112 320 I HN 0.013 nan 8.210 nan 0.000 0.430 321 F N 0.033 119.845 119.950 -0.230 0.000 2.721 321 F HA 0.200 4.729 4.527 0.003 0.000 0.301 321 F C 1.498 177.203 175.800 -0.157 0.000 1.096 321 F CA -0.155 57.708 58.000 -0.228 0.000 1.308 321 F CB -0.035 38.510 39.000 -0.760 0.000 1.086 321 F HN -0.165 nan 8.300 nan 0.000 0.587 322 S N -0.711 114.943 115.700 -0.076 0.000 2.603 322 S HA 0.175 4.646 4.470 0.002 0.000 0.268 322 S C 1.419 175.772 174.600 -0.410 0.000 1.317 322 S CA -0.209 57.892 58.200 -0.165 0.000 1.012 322 S CB 1.188 64.284 63.200 -0.174 0.000 0.926 322 S HN 0.143 nan 8.310 nan 0.000 0.539 323 S N 1.222 116.744 115.700 -0.298 0.000 2.355 323 S HA 0.023 4.494 4.470 0.002 0.000 0.216 323 S C 0.373 174.778 174.600 -0.326 0.000 1.037 323 S CA 0.519 58.491 58.200 -0.380 0.000 0.955 323 S CB -0.258 62.860 63.200 -0.137 0.000 0.877 323 S HN 0.941 nan 8.310 nan 0.000 0.488 324 D N 1.315 121.606 120.400 -0.181 0.000 2.295 324 D HA 0.131 4.772 4.640 0.002 0.000 0.248 324 D C -0.321 175.915 176.300 -0.107 0.000 1.154 324 D CA -0.237 53.693 54.000 -0.118 0.000 0.857 324 D CB 0.773 41.533 40.800 -0.066 0.000 1.117 324 D HN -0.033 nan 8.370 nan 0.000 0.468 325 N N 2.412 121.063 118.700 -0.082 0.000 2.381 325 N HA -0.078 4.663 4.740 0.002 0.000 0.182 325 N C 1.817 177.316 175.510 -0.018 0.000 1.025 325 N CA 1.108 54.131 53.050 -0.045 0.000 0.888 325 N CB -0.150 38.327 38.487 -0.016 0.000 0.965 325 N HN 0.637 nan 8.380 nan 0.000 0.438 326 A N 1.494 124.303 122.820 -0.018 0.000 1.859 326 A HA -0.297 4.024 4.320 0.002 0.000 0.217 326 A C 2.161 179.748 177.584 0.005 0.000 1.198 326 A CA 2.217 54.252 52.037 -0.003 0.000 0.629 326 A CB -0.857 18.139 19.000 -0.006 0.000 0.830 326 A HN 0.525 nan 8.150 nan 0.000 0.446 327 Q N -0.806 118.991 119.800 -0.005 0.000 2.389 327 Q HA 0.112 4.453 4.340 0.002 0.000 0.204 327 Q C 1.414 177.426 176.000 0.020 0.000 0.944 327 Q CA 1.336 57.143 55.803 0.007 0.000 0.908 327 Q CB -0.484 28.252 28.738 -0.004 0.000 1.002 327 Q HN 0.270 nan 8.270 nan 0.000 0.493 328 V N 1.079 120.994 119.914 0.002 0.000 2.295 328 V HA -0.217 3.905 4.120 0.002 0.000 0.246 328 V C 2.306 178.467 176.094 0.113 0.000 1.049 328 V CA 1.933 64.245 62.300 0.020 0.000 1.024 328 V CB -0.490 31.307 31.823 -0.043 0.000 0.648 328 V HN 0.343 nan 8.190 nan 0.000 0.447 329 K N -0.153 120.294 120.400 0.079 0.000 2.097 329 K HA -0.197 4.125 4.320 0.002 0.000 0.205 329 K C 1.948 178.599 176.600 0.086 0.000 1.050 329 K CA 1.675 58.017 56.287 0.091 0.000 0.938 329 K CB -0.521 32.013 32.500 0.056 0.000 0.718 329 K HN 0.523 nan 8.250 nan 0.000 0.442 330 D N 0.569 121.010 120.400 0.067 0.000 2.104 330 D HA -0.139 4.502 4.640 0.002 0.000 0.194 330 D C 1.834 178.182 176.300 0.080 0.000 0.994 330 D CA 1.061 55.096 54.000 0.059 0.000 0.830 330 D CB 0.130 40.956 40.800 0.044 0.000 0.959 330 D HN -0.129 nan 8.370 nan 0.000 0.452 331 V N 0.517 120.497 119.914 0.110 0.000 2.261 331 V HA -0.197 3.924 4.120 0.002 0.000 0.246 331 V C 2.762 178.941 176.094 0.142 0.000 1.047 331 V CA 2.654 65.041 62.300 0.145 0.000 1.015 331 V CB -1.384 30.550 31.823 0.187 0.000 0.642 331 V HN 0.486 nan 8.190 nan 0.000 0.446 332 E N 0.056 120.370 120.200 0.190 0.000 2.086 332 E HA -0.394 3.958 4.350 0.002 0.000 0.200 332 E C 2.092 178.688 176.600 -0.008 0.000 1.012 332 E CA 2.209 58.616 56.400 0.011 0.000 0.812 332 E CB -0.776 29.010 29.700 0.144 0.000 0.743 332 E HN 0.817 nan 8.360 nan 0.000 0.453 333 E N -0.087 120.135 120.200 0.038 0.000 2.015 333 E HA -0.193 4.159 4.350 0.002 0.000 0.191 333 E C 2.384 178.997 176.600 0.021 0.000 0.991 333 E CA 1.398 57.810 56.400 0.020 0.000 0.802 333 E CB -0.077 29.640 29.700 0.028 0.000 0.759 333 E HN 0.497 nan 8.360 nan 0.000 0.447 334 K N -0.638 119.795 120.400 0.054 0.000 2.097 334 K HA -0.166 4.156 4.320 0.002 0.000 0.205 334 K C 2.155 178.808 176.600 0.089 0.000 1.050 334 K CA 1.185 57.510 56.287 0.064 0.000 0.938 334 K CB -0.263 32.285 32.500 0.080 0.000 0.718 334 K HN 0.215 nan 8.250 nan 0.000 0.442 335 Y N 1.761 122.037 120.300 -0.040 0.000 2.242 335 Y HA -0.182 4.369 4.550 0.002 0.000 0.291 335 Y C 2.277 178.100 175.900 -0.128 0.000 1.137 335 Y CA 1.169 59.236 58.100 -0.056 0.000 1.181 335 Y CB -0.108 38.291 38.460 -0.102 0.000 0.989 335 Y HN -0.055 nan 8.280 nan 0.000 0.527 336 S N -0.460 115.180 115.700 -0.100 0.000 2.368 336 S HA -0.159 4.312 4.470 0.002 0.000 0.225 336 S C 1.541 176.029 174.600 -0.186 0.000 1.030 336 S CA 1.619 59.714 58.200 -0.176 0.000 0.999 336 S CB -0.402 62.733 63.200 -0.107 0.000 0.844 336 S HN 0.439 nan 8.310 nan 0.000 0.459 337 K N 0.611 120.940 120.400 -0.118 0.000 2.708 337 K HA 0.518 4.839 4.320 0.002 0.000 0.219 337 K C 0.968 177.508 176.600 -0.099 0.000 1.068 337 K CA 0.399 56.627 56.287 -0.098 0.000 1.212 337 K CB -0.750 31.720 32.500 -0.051 0.000 0.978 337 K HN 0.573 nan 8.250 nan 0.000 0.475 338 G N 0.403 109.096 108.800 -0.177 0.000 2.186 338 G HA2 -0.385 3.576 3.960 0.002 0.000 0.266 338 G HA3 -0.385 3.576 3.960 0.002 0.000 0.266 338 G C 0.730 175.653 174.900 0.038 0.000 0.982 338 G CA 0.734 45.754 45.100 -0.133 0.000 0.670 338 G HN 0.615 nan 8.290 nan 0.000 0.533 339 E N -1.023 119.198 120.200 0.035 0.000 2.478 339 E HA 0.375 4.726 4.350 0.002 0.000 0.194 339 E C 0.742 177.403 176.600 0.102 0.000 1.045 339 E CA 0.013 56.449 56.400 0.060 0.000 0.868 339 E CB 0.098 29.822 29.700 0.040 0.000 0.885 339 E HN 0.496 nan 8.360 nan 0.000 0.505 340 L N 1.975 123.304 121.223 0.177 0.000 2.372 340 L HA 0.347 4.688 4.340 0.002 0.000 0.273 340 L C -0.618 176.430 176.870 0.296 0.000 0.989 340 L CA -0.923 54.052 54.840 0.225 0.000 0.841 340 L CB 1.389 43.621 42.059 0.288 0.000 1.225 340 L HN 0.041 nan 8.230 nan 0.000 0.414 341 L N 0.740 121.986 121.223 0.039 0.000 2.464 341 L HA 0.341 4.682 4.340 0.002 0.000 0.264 341 L C 1.518 178.385 176.870 -0.005 0.000 1.199 341 L CA -0.078 54.597 54.840 -0.275 0.000 0.818 341 L CB 0.572 42.456 42.059 -0.291 0.000 1.102 341 L HN 0.684 nan 8.230 nan 0.000 0.473 342 S N 1.674 117.364 115.700 -0.018 0.000 2.370 342 S HA -0.135 4.336 4.470 0.002 0.000 0.226 342 S C 1.857 176.481 174.600 0.040 0.000 1.033 342 S CA 1.087 59.386 58.200 0.163 0.000 1.011 342 S CB -1.198 62.094 63.200 0.155 0.000 0.852 342 S HN 0.983 nan 8.310 nan 0.000 0.457 343 G N 1.151 109.945 108.800 -0.010 0.000 2.469 343 G HA2 -0.218 3.743 3.960 0.002 0.000 0.219 343 G HA3 -0.218 3.743 3.960 0.002 0.000 0.219 343 G C 1.409 176.305 174.900 -0.008 0.000 1.150 343 G CA 1.012 46.102 45.100 -0.017 0.000 0.763 343 G HN 0.707 nan 8.290 nan 0.000 0.561 344 E N -0.426 119.775 120.200 0.002 0.000 2.150 344 E HA -0.044 4.307 4.350 0.002 0.000 0.193 344 E C 2.364 178.972 176.600 0.014 0.000 0.985 344 E CA 0.486 56.893 56.400 0.012 0.000 0.814 344 E CB -0.109 29.606 29.700 0.025 0.000 0.752 344 E HN 0.373 nan 8.360 nan 0.000 0.466 345 L N 1.703 122.934 121.223 0.014 0.000 2.027 345 L HA -0.165 4.176 4.340 0.002 0.000 0.206 345 L C 1.842 178.685 176.870 -0.045 0.000 1.074 345 L CA 1.824 56.638 54.840 -0.043 0.000 0.745 345 L CB -0.113 41.831 42.059 -0.192 0.000 0.898 345 L HN -0.127 nan 8.230 nan 0.000 0.433 346 K N -0.046 120.334 120.400 -0.034 0.000 2.209 346 K HA -0.155 4.166 4.320 0.002 0.000 0.204 346 K C 2.225 178.812 176.600 -0.023 0.000 1.048 346 K CA 1.457 57.727 56.287 -0.029 0.000 0.940 346 K CB -0.391 32.097 32.500 -0.021 0.000 0.729 346 K HN 0.482 nan 8.250 nan 0.000 0.451 347 K N 1.817 122.207 120.400 -0.017 0.000 2.002 347 K HA -0.084 4.237 4.320 0.002 0.000 0.209 347 K C 1.972 178.563 176.600 -0.014 0.000 1.048 347 K CA 1.419 57.698 56.287 -0.013 0.000 0.930 347 K CB -0.922 31.573 32.500 -0.008 0.000 0.714 347 K HN 0.104 nan 8.250 nan 0.000 0.438 348 I N 0.728 121.290 120.570 -0.012 0.000 2.286 348 I HA -0.221 3.950 4.170 0.002 0.000 0.248 348 I C 2.364 178.467 176.117 -0.023 0.000 1.115 348 I CA 1.032 62.325 61.300 -0.012 0.000 1.392 348 I CB -0.029 37.968 38.000 -0.005 0.000 1.065 348 I HN 0.144 nan 8.210 nan 0.000 0.418 349 V N -0.218 119.676 119.914 -0.033 0.000 2.379 349 V HA -0.212 3.909 4.120 0.002 0.000 0.245 349 V C 2.489 178.556 176.094 -0.045 0.000 1.044 349 V CA 1.767 64.038 62.300 -0.049 0.000 1.036 349 V CB -0.399 31.391 31.823 -0.055 0.000 0.664 349 V HN 0.341 nan 8.190 nan 0.000 0.453 350 S N 0.496 116.176 115.700 -0.034 0.000 2.365 350 S HA -0.273 4.198 4.470 0.002 0.000 0.225 350 S C 2.229 176.817 174.600 -0.021 0.000 1.039 350 S CA 1.721 59.904 58.200 -0.028 0.000 1.033 350 S CB -0.562 62.626 63.200 -0.021 0.000 0.887 350 S HN 0.665 nan 8.310 nan 0.000 0.447 351 A N 0.616 123.426 122.820 -0.017 0.000 1.877 351 A HA -0.101 4.220 4.320 0.002 0.000 0.216 351 A C 2.325 179.906 177.584 -0.004 0.000 1.186 351 A CA 2.021 54.053 52.037 -0.009 0.000 0.620 351 A CB -1.085 17.910 19.000 -0.008 0.000 0.822 351 A HN 0.458 nan 8.150 nan 0.000 0.443 352 S N -1.239 114.451 115.700 -0.016 0.000 2.368 352 S HA -0.128 4.343 4.470 0.002 0.000 0.225 352 S C 2.062 176.665 174.600 0.006 0.000 1.030 352 S CA 1.733 59.925 58.200 -0.013 0.000 0.999 352 S CB -0.336 62.837 63.200 -0.046 0.000 0.844 352 S HN 0.414 nan 8.310 nan 0.000 0.459 353 M N 1.216 120.799 119.600 -0.028 0.000 2.200 353 M HA 0.070 4.551 4.480 0.002 0.000 0.265 353 M C 1.888 178.221 176.300 0.055 0.000 1.066 353 M CA 1.207 56.495 55.300 -0.019 0.000 1.127 353 M CB -1.255 31.290 32.600 -0.091 0.000 1.379 353 M HN 0.232 nan 8.290 nan 0.000 0.420 354 K N 0.515 120.930 120.400 0.025 0.000 2.020 354 K HA -0.192 4.129 4.320 0.002 0.000 0.212 354 K C 1.592 178.218 176.600 0.043 0.000 1.050 354 K CA 1.647 57.949 56.287 0.026 0.000 0.929 354 K CB -0.217 32.288 32.500 0.009 0.000 0.714 354 K HN 0.304 nan 8.250 nan 0.000 0.443 355 D N 0.136 120.567 120.400 0.050 0.000 2.144 355 D HA -0.174 4.467 4.640 0.002 0.000 0.199 355 D C 1.710 178.057 176.300 0.079 0.000 0.984 355 D CA 0.899 54.929 54.000 0.051 0.000 0.834 355 D CB -0.279 40.552 40.800 0.050 0.000 0.955 355 D HN 0.107 nan 8.370 nan 0.000 0.465 356 F N 1.591 121.511 119.950 -0.050 0.000 2.075 356 F HA -0.180 4.349 4.527 0.002 0.000 0.297 356 F C 2.153 177.927 175.800 -0.043 0.000 1.113 356 F CA 1.164 59.124 58.000 -0.067 0.000 1.218 356 F CB -0.102 38.809 39.000 -0.148 0.000 0.984 356 F HN -0.179 nan 8.300 nan 0.000 0.472 357 I N -0.283 120.298 120.570 0.018 0.000 2.252 357 I HA -0.204 3.967 4.170 0.002 0.000 0.245 357 I C 2.503 178.601 176.117 -0.031 0.000 1.102 357 I CA 0.999 62.274 61.300 -0.041 0.000 1.385 357 I CB -1.354 36.672 38.000 0.043 0.000 1.064 357 I HN 0.058 nan 8.210 nan 0.000 0.414 358 V N 1.480 121.383 119.914 -0.020 0.000 2.287 358 V HA -0.282 3.839 4.120 0.002 0.000 0.248 358 V C 2.850 178.908 176.094 -0.060 0.000 1.053 358 V CA 1.896 64.178 62.300 -0.030 0.000 1.027 358 V CB -1.046 30.766 31.823 -0.018 0.000 0.646 358 V HN 0.455 nan 8.190 nan 0.000 0.447 359 A N -0.967 121.811 122.820 -0.071 0.000 1.883 359 A HA -0.296 4.025 4.320 0.002 0.000 0.217 359 A C 2.167 179.676 177.584 -0.123 0.000 1.186 359 A CA 2.301 54.285 52.037 -0.088 0.000 0.624 359 A CB -0.825 18.131 19.000 -0.074 0.000 0.822 359 A HN 0.641 nan 8.150 nan 0.000 0.444 360 Y N 0.809 120.933 120.300 -0.292 0.000 2.114 360 Y HA -0.225 4.326 4.550 0.002 0.000 0.284 360 Y C 2.110 177.881 175.900 -0.215 0.000 1.143 360 Y CA 2.127 60.049 58.100 -0.295 0.000 1.135 360 Y CB -0.550 37.696 38.460 -0.357 0.000 0.980 360 Y HN 0.437 nan 8.280 nan 0.000 0.499 361 D N -0.069 120.226 120.400 -0.176 0.000 2.158 361 D HA -0.233 4.408 4.640 0.002 0.000 0.197 361 D C 2.149 178.287 176.300 -0.271 0.000 0.995 361 D CA 1.533 55.399 54.000 -0.223 0.000 0.846 361 D CB -0.412 40.340 40.800 -0.081 0.000 0.941 361 D HN 0.466 nan 8.370 nan 0.000 0.456 362 A N 0.308 122.999 122.820 -0.215 0.000 1.933 362 A HA -0.162 4.159 4.320 0.002 0.000 0.218 362 A C 2.117 179.559 177.584 -0.236 0.000 1.175 362 A CA 1.259 53.186 52.037 -0.184 0.000 0.628 362 A CB -0.339 18.584 19.000 -0.128 0.000 0.814 362 A HN 0.092 nan 8.150 nan 0.000 0.444 363 K N -0.272 119.934 120.400 -0.323 0.000 2.148 363 K HA -0.062 4.259 4.320 0.002 0.000 0.204 363 K C 1.863 178.199 176.600 -0.439 0.000 1.050 363 K CA 1.016 57.088 56.287 -0.358 0.000 0.942 363 K CB -0.129 32.120 32.500 -0.417 0.000 0.724 363 K HN 0.384 nan 8.250 nan 0.000 0.446 364 K N 1.537 121.599 120.400 -0.563 0.000 2.211 364 K HA -0.039 4.282 4.320 0.002 0.000 0.201 364 K C 1.934 178.304 176.600 -0.383 0.000 1.052 364 K CA 0.567 56.517 56.287 -0.562 0.000 0.973 364 K CB 0.155 32.226 32.500 -0.714 0.000 0.766 364 K HN -0.035 nan 8.250 nan 0.000 0.466 365 K N 0.984 121.202 120.400 -0.303 0.000 2.059 365 K HA -0.135 4.186 4.320 0.002 0.000 0.212 365 K C -0.956 175.535 176.600 -0.181 0.000 1.050 365 K CA 1.838 58.000 56.287 -0.207 0.000 0.927 365 K CB -0.586 31.819 32.500 -0.157 0.000 0.714 365 K HN 0.139 nan 8.250 nan 0.000 0.447 366 P HA -0.043 nan 4.420 nan 0.000 0.233 366 P C -0.022 177.159 177.300 -0.198 0.000 1.167 366 P CA 0.557 63.577 63.100 -0.134 0.000 0.770 366 P CB 0.002 31.641 31.700 -0.101 0.000 0.837 367 I N 2.373 122.725 120.570 -0.364 0.000 2.366 367 I HA 0.019 4.190 4.170 0.002 0.000 0.302 367 I C 1.419 177.414 176.117 -0.203 0.000 1.194 367 I CA 0.061 61.060 61.300 -0.500 0.000 1.667 367 I CB -1.229 36.439 38.000 -0.553 0.000 1.501 367 I HN -0.020 nan 8.210 nan 0.000 0.776 368 T N -0.685 113.841 114.554 -0.047 0.000 2.770 368 T HA 0.170 4.521 4.350 0.002 0.000 0.281 368 T C 1.495 176.228 174.700 0.054 0.000 0.981 368 T CA -0.361 61.741 62.100 0.003 0.000 0.955 368 T CB 0.605 69.496 68.868 0.039 0.000 1.060 368 T HN 0.361 nan 8.240 nan 0.000 0.531 369 T N 0.966 115.546 114.554 0.043 0.000 2.652 369 T HA -0.076 4.275 4.350 0.002 0.000 0.267 369 T C 2.388 177.146 174.700 0.097 0.000 1.039 369 T CA 1.723 63.860 62.100 0.062 0.000 1.153 369 T CB -1.098 67.795 68.868 0.042 0.000 0.863 369 T HN 0.772 nan 8.240 nan 0.000 0.428 370 A N 0.378 123.251 122.820 0.088 0.000 1.903 370 A HA -0.220 4.101 4.320 0.002 0.000 0.219 370 A C 2.060 179.719 177.584 0.125 0.000 1.191 370 A CA 2.185 54.274 52.037 0.086 0.000 0.638 370 A CB -1.255 17.786 19.000 0.069 0.000 0.823 370 A HN 0.690 nan 8.150 nan 0.000 0.451 371 Y N -0.407 119.912 120.300 0.032 0.000 2.114 371 Y HA -0.187 4.364 4.550 0.001 0.000 0.284 371 Y C 2.189 178.141 175.900 0.087 0.000 1.143 371 Y CA 1.916 60.045 58.100 0.050 0.000 1.135 371 Y CB -0.231 38.244 38.460 0.024 0.000 0.980 371 Y HN 0.301 nan 8.280 nan 0.000 0.499 372 L N 1.052 122.502 121.223 0.379 0.000 2.083 372 L HA -0.207 4.134 4.340 0.002 0.000 0.209 372 L C 2.102 179.120 176.870 0.247 0.000 1.083 372 L CA 1.883 56.906 54.840 0.304 0.000 0.752 372 L CB -0.695 41.468 42.059 0.173 0.000 0.899 372 L HN 0.111 nan 8.230 nan 0.000 0.433 373 K N -0.495 120.003 120.400 0.163 0.000 2.057 373 K HA -0.114 4.208 4.320 0.002 0.000 0.207 373 K C 2.106 178.759 176.600 0.088 0.000 1.049 373 K CA 1.295 57.650 56.287 0.113 0.000 0.931 373 K CB -0.388 32.157 32.500 0.075 0.000 0.714 373 K HN 0.514 nan 8.250 nan 0.000 0.440 374 A N 0.821 123.676 122.820 0.059 0.000 1.902 374 A HA -0.224 4.097 4.320 0.002 0.000 0.217 374 A C 2.072 179.666 177.584 0.016 0.000 1.181 374 A CA 1.458 53.492 52.037 -0.004 0.000 0.623 374 A CB -0.809 18.134 19.000 -0.094 0.000 0.818 374 A HN 0.469 nan 8.150 nan 0.000 0.443 375 Y N 0.369 120.656 120.300 -0.022 0.000 2.145 375 Y HA -0.183 4.368 4.550 0.002 0.000 0.286 375 Y C 1.990 177.940 175.900 0.084 0.000 1.145 375 Y CA 1.843 59.968 58.100 0.041 0.000 1.148 375 Y CB -0.269 38.269 38.460 0.130 0.000 0.981 375 Y HN 0.259 nan 8.280 nan 0.000 0.507 376 I N -0.753 119.894 120.570 0.128 0.000 2.179 376 I HA -0.345 3.826 4.170 0.002 0.000 0.242 376 I C 2.818 178.916 176.117 -0.031 0.000 1.088 376 I CA 1.669 63.004 61.300 0.057 0.000 1.357 376 I CB -0.685 37.405 38.000 0.151 0.000 1.051 376 I HN 0.260 nan 8.210 nan 0.000 0.409 377 S N 0.762 116.456 115.700 -0.011 0.000 2.353 377 S HA -0.247 4.225 4.470 0.002 0.000 0.222 377 S C 2.062 176.636 174.600 -0.043 0.000 1.035 377 S CA 1.627 59.816 58.200 -0.017 0.000 1.025 377 S CB -0.151 63.045 63.200 -0.007 0.000 0.902 377 S HN 0.292 nan 8.310 nan 0.000 0.440 378 K N -0.299 120.051 120.400 -0.082 0.000 2.059 378 K HA -0.127 4.195 4.320 0.002 0.000 0.212 378 K C 2.271 178.821 176.600 -0.082 0.000 1.050 378 K CA 1.843 58.076 56.287 -0.090 0.000 0.927 378 K CB -0.715 31.708 32.500 -0.128 0.000 0.714 378 K HN 0.330 nan 8.250 nan 0.000 0.447 379 T N 1.010 115.457 114.554 -0.178 0.000 2.962 379 T HA -0.060 4.291 4.350 0.002 0.000 0.270 379 T C 0.777 175.574 174.700 0.163 0.000 1.088 379 T CA 0.987 63.073 62.100 -0.023 0.000 1.127 379 T CB -0.172 68.607 68.868 -0.148 0.000 0.883 379 T HN 0.382 nan 8.240 nan 0.000 0.493 380 K N 1.243 121.680 120.400 0.062 0.000 2.414 380 K HA 0.491 4.813 4.320 0.002 0.000 0.272 380 K C -0.166 176.482 176.600 0.079 0.000 0.993 380 K CA -0.005 56.291 56.287 0.016 0.000 0.964 380 K CB -0.631 31.863 32.500 -0.009 0.000 0.925 380 K HN 0.548 nan 8.250 nan 0.000 0.487 381 F N 0.000 119.885 119.950 -0.108 0.000 2.286 381 F HA 0.000 4.529 4.527 0.003 0.000 0.279 381 F CA 0.000 57.866 58.000 -0.224 0.000 1.383 381 F CB 0.000 38.659 39.000 -0.569 0.000 1.145 381 F HN 0.000 nan 8.300 nan 0.000 0.574