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_E 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 0.000 177.298 177.300 -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 -0.011 0.000 0.726 9 S N -0.148 115.556 115.700 0.007 0.000 3.734 9 S HA 0.255 4.726 4.470 0.002 0.000 0.531 9 S C -0.005 174.600 174.600 0.007 0.000 0.757 9 S CA 1.231 59.447 58.200 0.028 0.000 1.388 9 S CB -1.550 61.670 63.200 0.034 0.000 0.878 9 S HN 0.796 nan 8.310 nan 0.000 0.735 10 Q N 2.029 121.822 119.800 -0.012 0.000 2.418 10 Q HA 0.861 5.202 4.340 0.002 0.000 0.276 10 Q C 0.282 176.171 176.000 -0.186 0.000 1.081 10 Q CA -0.311 55.440 55.803 -0.086 0.000 0.864 10 Q CB 0.393 29.075 28.738 -0.093 0.000 1.384 10 Q HN 1.713 nan 8.270 nan 0.000 0.467 11 L N -1.512 119.529 121.223 -0.303 0.000 2.474 11 L HA 0.668 5.009 4.340 0.002 0.000 0.259 11 L C 1.335 177.908 176.870 -0.494 0.000 1.232 11 L CA 0.454 54.960 54.840 -0.556 0.000 0.821 11 L CB -0.225 41.579 42.059 -0.425 0.000 1.108 11 L HN 1.162 nan 8.230 nan 0.000 0.495 12 L N 1.752 122.596 121.223 -0.632 0.000 3.327 12 L HA 0.015 4.356 4.340 0.002 0.000 0.271 12 L C 1.611 178.354 176.870 -0.211 0.000 1.182 12 L CA 1.403 56.025 54.840 -0.363 0.000 0.964 12 L CB -2.473 39.385 42.059 -0.335 0.000 1.300 12 L HN 0.927 nan 8.230 nan 0.000 0.416 13 Q N -0.856 118.851 119.800 -0.154 0.000 2.242 13 Q HA 0.213 4.555 4.340 0.002 0.000 0.246 13 Q C 0.014 176.087 176.000 0.121 0.000 0.883 13 Q CA 0.180 55.987 55.803 0.008 0.000 0.984 13 Q CB -0.179 28.481 28.738 -0.129 0.000 1.096 13 Q HN 0.601 nan 8.270 nan 0.000 0.452 14 S N 1.241 116.954 115.700 0.022 0.000 2.537 14 S HA 0.251 4.722 4.470 0.002 0.000 0.286 14 S C -0.766 173.927 174.600 0.155 0.000 1.299 14 S CA 0.080 58.303 58.200 0.039 0.000 1.067 14 S CB 0.064 63.228 63.200 -0.059 0.000 0.864 14 S HN 0.405 nan 8.310 nan 0.000 0.494 15 F N 0.920 120.796 119.950 -0.123 0.000 2.593 15 F HA 0.642 5.170 4.527 0.002 0.000 0.320 15 F C 0.793 176.552 175.800 -0.067 0.000 1.060 15 F CA -0.418 57.534 58.000 -0.081 0.000 0.940 15 F CB 2.364 41.339 39.000 -0.041 0.000 1.268 15 F HN 0.691 nan 8.300 nan 0.000 0.475 16 T N -1.889 112.607 114.554 -0.097 0.000 2.626 16 T HA 0.696 5.047 4.350 0.002 0.000 0.299 16 T C -0.808 173.832 174.700 -0.099 0.000 1.181 16 T CA -0.633 61.409 62.100 -0.097 0.000 1.053 16 T CB 1.607 70.369 68.868 -0.176 0.000 1.566 16 T HN 0.791 nan 8.240 nan 0.000 0.486 17 T N -1.424 113.075 114.554 -0.092 0.000 3.097 17 T HA 0.641 4.992 4.350 0.002 0.000 0.332 17 T C 0.207 174.854 174.700 -0.088 0.000 1.269 17 T CA 0.574 62.630 62.100 -0.073 0.000 1.076 17 T CB 1.925 70.783 68.868 -0.016 0.000 1.209 17 T HN 1.419 nan 8.240 nan 0.000 0.474 18 R N 1.232 121.669 120.500 -0.105 0.000 1.633 18 R HA -0.201 4.140 4.340 0.002 0.000 0.095 18 R C -0.265 175.956 176.300 -0.131 0.000 0.926 18 R CA 2.433 58.469 56.100 -0.106 0.000 1.938 18 R CB -2.291 27.966 30.300 -0.071 0.000 0.482 18 R HN 1.294 nan 8.270 nan 0.000 0.704 19 T N -2.109 112.372 114.554 -0.123 0.000 2.816 19 T HA 0.500 4.851 4.350 0.002 0.000 0.299 19 T C -0.288 174.314 174.700 -0.163 0.000 1.230 19 T CA -0.178 61.845 62.100 -0.129 0.000 1.007 19 T CB 1.932 70.749 68.868 -0.083 0.000 1.289 19 T HN 0.433 nan 8.240 nan 0.000 0.508 20 T N -1.060 113.357 114.554 -0.227 0.000 2.799 20 T HA 0.326 4.678 4.350 0.002 0.000 0.286 20 T C 0.651 175.064 174.700 -0.479 0.000 0.973 20 T CA -0.521 61.348 62.100 -0.385 0.000 1.035 20 T CB 1.343 69.908 68.868 -0.505 0.000 0.932 20 T HN 0.735 nan 8.240 nan 0.000 0.469 21 D N 1.976 122.174 120.400 -0.337 0.000 2.084 21 D HA -0.146 4.495 4.640 0.002 0.000 0.199 21 D C 0.274 176.525 176.300 -0.082 0.000 0.981 21 D CA 1.772 55.672 54.000 -0.167 0.000 0.841 21 D CB -0.013 40.732 40.800 -0.091 0.000 0.997 21 D HN 0.784 nan 8.370 nan 0.000 0.454 22 Y N -1.026 119.245 120.300 -0.048 0.000 2.714 22 Y HA -0.283 4.268 4.550 0.002 0.000 0.473 22 Y C 1.784 177.654 175.900 -0.049 0.000 1.371 22 Y CA 1.003 59.069 58.100 -0.056 0.000 2.363 22 Y CB -2.004 36.425 38.460 -0.051 0.000 1.027 22 Y HN 0.101 nan 8.280 nan 0.000 0.516 23 N N 0.935 119.707 118.700 0.120 0.000 2.142 23 N HA -0.109 4.632 4.740 0.002 0.000 0.186 23 N C 1.536 177.062 175.510 0.027 0.000 1.023 23 N CA 1.853 54.938 53.050 0.059 0.000 0.852 23 N CB -0.395 38.119 38.487 0.044 0.000 0.998 23 N HN 0.672 nan 8.380 nan 0.000 0.424 24 Q N 0.042 119.848 119.800 0.011 0.000 2.167 24 Q HA -0.032 4.309 4.340 0.002 0.000 0.202 24 Q C 1.901 177.891 176.000 -0.016 0.000 0.970 24 Q CA 0.581 56.380 55.803 -0.007 0.000 0.855 24 Q CB -0.107 28.621 28.738 -0.016 0.000 0.911 24 Q HN 0.198 nan 8.270 nan 0.000 0.438 25 L N 0.776 121.987 121.223 -0.020 0.000 1.976 25 L HA -0.155 4.186 4.340 0.002 0.000 0.209 25 L C 1.937 178.790 176.870 -0.029 0.000 1.071 25 L CA 1.684 56.505 54.840 -0.031 0.000 0.746 25 L CB -0.700 41.339 42.059 -0.035 0.000 0.890 25 L HN 0.241 nan 8.230 nan 0.000 0.432 26 I N 0.142 120.708 120.570 -0.006 0.000 2.248 26 I HA -0.381 3.790 4.170 0.002 0.000 0.248 26 I C 1.966 178.066 176.117 -0.029 0.000 1.107 26 I CA 1.506 62.789 61.300 -0.028 0.000 1.373 26 I CB -0.387 37.612 38.000 -0.001 0.000 1.055 26 I HN 0.461 nan 8.210 nan 0.000 0.418 27 N N 0.174 118.866 118.700 -0.014 0.000 2.173 27 N HA -0.091 4.651 4.740 0.002 0.000 0.184 27 N C 1.917 177.417 175.510 -0.017 0.000 1.025 27 N CA 1.354 54.397 53.050 -0.011 0.000 0.852 27 N CB -0.397 38.088 38.487 -0.004 0.000 0.998 27 N HN 0.150 nan 8.380 nan 0.000 0.427 28 S N 0.066 115.753 115.700 -0.021 0.000 2.419 28 S HA -0.026 4.445 4.470 0.002 0.000 0.233 28 S C 2.043 176.626 174.600 -0.028 0.000 1.016 28 S CA 0.506 58.693 58.200 -0.021 0.000 0.974 28 S CB -0.151 63.037 63.200 -0.021 0.000 0.786 28 S HN 0.079 nan 8.310 nan 0.000 0.492 29 V N 0.580 120.467 119.914 -0.044 0.000 2.719 29 V HA 0.167 4.288 4.120 0.002 0.000 0.252 29 V C 1.432 177.498 176.094 -0.048 0.000 1.065 29 V CA 0.846 63.110 62.300 -0.060 0.000 1.086 29 V CB -1.217 30.536 31.823 -0.116 0.000 0.700 29 V HN 0.619 nan 8.190 nan 0.000 0.467 30 G N 1.772 110.550 108.800 -0.037 0.000 2.546 30 G HA2 -0.198 3.763 3.960 0.002 0.000 0.285 30 G HA3 -0.198 3.763 3.960 0.002 0.000 0.285 30 G C -0.361 174.529 174.900 -0.017 0.000 1.105 30 G CA 0.353 45.442 45.100 -0.019 0.000 1.189 30 G HN 0.908 nan 8.290 nan 0.000 0.534 31 I N -2.914 117.642 120.570 -0.022 0.000 2.841 31 I HA 0.532 4.703 4.170 0.002 0.000 0.298 31 I C -0.489 175.635 176.117 0.012 0.000 1.304 31 I CA -1.547 59.754 61.300 0.001 0.000 1.019 31 I CB 1.820 39.807 38.000 -0.021 0.000 1.282 31 I HN 0.017 nan 8.210 nan 0.000 0.432 32 N N 2.850 121.573 118.700 0.038 0.000 2.530 32 N HA 0.505 5.246 4.740 0.002 0.000 0.277 32 N C -0.123 175.416 175.510 0.049 0.000 1.168 32 N CA -0.359 52.714 53.050 0.038 0.000 0.979 32 N CB 2.057 40.569 38.487 0.041 0.000 1.141 32 N HN 0.849 nan 8.380 nan 0.000 0.459 33 A N 1.745 124.588 122.820 0.037 0.000 2.407 33 A HA 0.263 4.584 4.320 0.002 0.000 0.248 33 A C 0.609 178.223 177.584 0.051 0.000 1.082 33 A CA -0.428 51.633 52.037 0.039 0.000 0.785 33 A CB -0.078 18.936 19.000 0.024 0.000 1.020 33 A HN 0.685 nan 8.150 nan 0.000 0.489 34 I N 2.654 123.261 120.570 0.061 0.000 2.576 34 I HA 0.005 4.176 4.170 0.002 0.000 0.288 34 I C 1.361 177.514 176.117 0.060 0.000 1.126 34 I CA 0.202 61.545 61.300 0.072 0.000 1.362 34 I CB -0.067 37.988 38.000 0.092 0.000 1.419 34 I HN 0.807 nan 8.210 nan 0.000 0.533 35 T N 4.298 118.887 114.554 0.057 0.000 2.903 35 T HA 0.125 4.476 4.350 0.002 0.000 0.314 35 T C -1.655 173.079 174.700 0.057 0.000 1.078 35 T CA -1.350 60.780 62.100 0.050 0.000 1.114 35 T CB 1.001 69.897 68.868 0.045 0.000 0.987 35 T HN 0.328 nan 8.240 nan 0.000 0.548 36 P HA -0.075 nan 4.420 nan 0.000 0.218 36 P C 1.764 179.100 177.300 0.061 0.000 1.149 36 P CA 1.013 64.146 63.100 0.056 0.000 0.817 36 P CB 0.028 31.755 31.700 0.046 0.000 0.785 37 Q N -0.265 119.567 119.800 0.054 0.000 2.061 37 Q HA -0.242 4.099 4.340 0.002 0.000 0.204 37 Q C 2.327 178.367 176.000 0.065 0.000 0.984 37 Q CA 1.519 57.355 55.803 0.054 0.000 0.846 37 Q CB -0.560 28.205 28.738 0.045 0.000 0.902 37 Q HN 0.440 nan 8.270 nan 0.000 0.421 38 Q N 0.226 120.068 119.800 0.070 0.000 2.112 38 Q HA -0.177 4.165 4.340 0.002 0.000 0.206 38 Q C 2.135 178.200 176.000 0.109 0.000 0.987 38 Q CA 1.243 57.096 55.803 0.085 0.000 0.858 38 Q CB -0.163 28.625 28.738 0.084 0.000 0.905 38 Q HN 0.460 nan 8.270 nan 0.000 0.420 39 I N 0.587 121.222 120.570 0.108 0.000 2.286 39 I HA -0.295 3.876 4.170 0.002 0.000 0.248 39 I C 2.201 178.392 176.117 0.123 0.000 1.115 39 I CA 1.277 62.654 61.300 0.128 0.000 1.392 39 I CB -0.473 37.595 38.000 0.114 0.000 1.065 39 I HN 0.333 nan 8.210 nan 0.000 0.418 40 Q N 0.521 120.380 119.800 0.097 0.000 2.016 40 Q HA -0.213 4.128 4.340 0.002 0.000 0.200 40 Q C 2.368 178.426 176.000 0.097 0.000 0.978 40 Q CA 1.329 57.184 55.803 0.088 0.000 0.833 40 Q CB -0.303 28.476 28.738 0.068 0.000 0.895 40 Q HN 0.379 nan 8.270 nan 0.000 0.427 41 R N 0.810 121.366 120.500 0.093 0.000 2.103 41 R HA -0.190 4.152 4.340 0.002 0.000 0.242 41 R C 2.144 178.526 176.300 0.138 0.000 1.142 41 R CA 1.422 57.579 56.100 0.095 0.000 0.960 41 R CB -0.269 30.078 30.300 0.079 0.000 0.858 41 R HN 0.278 nan 8.270 nan 0.000 0.439 42 I N 0.309 120.985 120.570 0.177 0.000 2.179 42 I HA -0.275 3.896 4.170 0.002 0.000 0.242 42 I C 2.556 178.788 176.117 0.192 0.000 1.088 42 I CA 1.511 62.963 61.300 0.252 0.000 1.357 42 I CB -0.447 37.712 38.000 0.264 0.000 1.051 42 I HN 0.385 nan 8.210 nan 0.000 0.409 43 E N 1.443 121.736 120.200 0.154 0.000 2.070 43 E HA -0.277 4.075 4.350 0.002 0.000 0.197 43 E C 2.169 178.830 176.600 0.102 0.000 1.004 43 E CA 1.541 58.015 56.400 0.124 0.000 0.805 43 E CB 0.093 29.858 29.700 0.108 0.000 0.744 43 E HN 0.396 nan 8.360 nan 0.000 0.451 44 K N 0.127 120.586 120.400 0.098 0.000 2.001 44 K HA -0.183 4.139 4.320 0.002 0.000 0.214 44 K C 2.330 178.984 176.600 0.089 0.000 1.050 44 K CA 1.666 58.001 56.287 0.080 0.000 0.934 44 K CB -0.286 32.256 32.500 0.069 0.000 0.718 44 K HN 0.218 nan 8.250 nan 0.000 0.443 45 L N 1.125 122.424 121.223 0.127 0.000 2.156 45 L HA -0.129 4.212 4.340 0.002 0.000 0.208 45 L C 2.674 179.646 176.870 0.170 0.000 1.095 45 L CA 1.056 55.991 54.840 0.159 0.000 0.770 45 L CB -0.529 41.654 42.059 0.206 0.000 0.914 45 L HN 0.285 nan 8.230 nan 0.000 0.439 46 S N -0.016 115.756 115.700 0.120 0.000 2.423 46 S HA -0.063 4.409 4.470 0.002 0.000 0.231 46 S C 1.707 176.311 174.600 0.006 0.000 1.014 46 S CA 0.609 58.793 58.200 -0.026 0.000 0.965 46 S CB -0.540 62.595 63.200 -0.107 0.000 0.785 46 S HN 0.521 nan 8.310 nan 0.000 0.495 47 G N 0.962 109.787 108.800 0.043 0.000 2.249 47 G HA2 -0.209 3.752 3.960 0.002 0.000 0.273 47 G HA3 -0.209 3.752 3.960 0.002 0.000 0.273 47 G C -0.032 174.891 174.900 0.039 0.000 1.036 47 G CA 0.584 45.707 45.100 0.039 0.000 0.824 47 G HN 1.447 nan 8.290 nan 0.000 0.504 48 K N -2.880 117.551 120.400 0.053 0.000 2.575 48 K HA 0.925 5.246 4.320 0.002 0.000 0.279 48 K C 0.144 176.799 176.600 0.092 0.000 0.969 48 K CA -0.071 56.257 56.287 0.068 0.000 0.868 48 K CB 0.696 33.241 32.500 0.074 0.000 1.457 48 K HN 1.877 nan 8.250 nan 0.000 0.426 49 A N 1.726 124.594 122.820 0.080 0.000 2.561 49 A HA 0.463 4.784 4.320 0.002 0.000 0.234 49 A C -1.998 175.646 177.584 0.100 0.000 1.055 49 A CA -0.360 51.721 52.037 0.073 0.000 0.756 49 A CB -1.012 18.014 19.000 0.044 0.000 0.986 49 A HN 0.670 nan 8.150 nan 0.000 0.505 50 P HA 0.135 nan 4.420 nan 0.000 0.274 50 P C -0.042 177.246 177.300 -0.019 0.000 1.231 50 P CA -0.218 62.949 63.100 0.111 0.000 0.790 50 P CB 0.380 32.153 31.700 0.121 0.000 0.951 51 H N 2.501 121.372 119.070 -0.332 0.000 2.790 51 H HA -0.015 4.543 4.556 0.002 0.000 0.358 51 H C 1.559 176.805 175.328 -0.137 0.000 1.103 51 H CA 0.399 56.166 56.048 -0.467 0.000 1.426 51 H CB 0.814 29.988 29.762 -0.980 0.000 1.424 51 H HN 0.632 nan 8.280 nan 0.000 0.599 52 H N 3.800 122.736 119.070 -0.223 0.000 2.529 52 H HA -0.108 4.450 4.556 0.002 0.000 0.277 52 H C 1.172 176.613 175.328 0.188 0.000 0.999 52 H CA 0.631 56.672 56.048 -0.012 0.000 1.256 52 H CB -0.415 29.307 29.762 -0.067 0.000 1.402 52 H HN 0.677 nan 8.280 nan 0.000 0.566 53 Y N 1.001 121.088 120.300 -0.356 0.000 2.274 53 Y HA -0.128 4.423 4.550 0.002 0.000 0.290 53 Y C 2.577 178.379 175.900 -0.164 0.000 1.145 53 Y CA 0.428 58.361 58.100 -0.278 0.000 1.203 53 Y CB 0.192 38.436 38.460 -0.360 0.000 0.984 53 Y HN 0.126 nan 8.280 nan 0.000 0.533 54 L N -0.959 120.326 121.223 0.105 0.000 2.102 54 L HA -0.150 4.191 4.340 0.002 0.000 0.202 54 L C 2.686 179.606 176.870 0.084 0.000 1.076 54 L CA 1.178 56.086 54.840 0.112 0.000 0.761 54 L CB -0.498 41.682 42.059 0.202 0.000 0.921 54 L HN 0.177 nan 8.230 nan 0.000 0.444 55 S N 0.005 115.757 115.700 0.086 0.000 2.368 55 S HA -0.159 4.312 4.470 0.002 0.000 0.224 55 S C 1.946 176.574 174.600 0.047 0.000 1.029 55 S CA 0.701 58.943 58.200 0.070 0.000 0.988 55 S CB -0.316 62.928 63.200 0.073 0.000 0.838 55 S HN 0.349 nan 8.310 nan 0.000 0.462 56 R N 0.963 121.488 120.500 0.041 0.000 2.310 56 R HA 0.268 4.610 4.340 0.002 0.000 0.202 56 R C 1.189 177.460 176.300 -0.050 0.000 0.933 56 R CA 0.359 56.461 56.100 0.002 0.000 1.054 56 R CB -0.272 30.029 30.300 0.001 0.000 0.985 56 R HN 0.611 nan 8.270 nan 0.000 0.489 57 G N 1.084 109.857 108.800 -0.045 0.000 2.246 57 G HA2 -0.246 3.715 3.960 0.002 0.000 0.273 57 G HA3 -0.246 3.715 3.960 0.002 0.000 0.273 57 G C 0.740 175.529 174.900 -0.186 0.000 1.055 57 G CA 0.282 45.333 45.100 -0.082 0.000 0.851 57 G HN 0.193 nan 8.290 nan 0.000 0.500 58 V N -1.117 118.648 119.914 -0.248 0.000 2.295 58 V HA 0.043 4.164 4.120 0.002 0.000 0.246 58 V C 1.474 177.279 176.094 -0.481 0.000 1.049 58 V CA 1.671 63.694 62.300 -0.462 0.000 1.024 58 V CB -0.362 31.011 31.823 -0.750 0.000 0.648 58 V HN 0.393 nan 8.190 nan 0.000 0.447 59 F N 0.465 120.223 119.950 -0.320 0.000 2.391 59 F HA 0.409 4.937 4.527 0.002 0.000 0.359 59 F C 0.786 176.507 175.800 -0.133 0.000 1.122 59 F CA -0.404 57.468 58.000 -0.213 0.000 1.120 59 F CB 1.043 39.862 39.000 -0.302 0.000 1.142 59 F HN -0.041 nan 8.300 nan 0.000 0.483 60 L N 1.022 122.249 121.223 0.007 0.000 2.547 60 L HA 0.686 5.027 4.340 0.002 0.000 0.218 60 L C 0.670 177.569 176.870 0.048 0.000 1.048 60 L CA -0.113 54.710 54.840 -0.028 0.000 0.859 60 L CB -0.256 41.694 42.059 -0.181 0.000 1.128 60 L HN 0.415 nan 8.230 nan 0.000 0.483 61 A N 0.340 123.231 122.820 0.117 0.000 2.313 61 A HA 0.794 5.116 4.320 0.002 0.000 0.323 61 A C -0.959 176.798 177.584 0.289 0.000 1.133 61 A CA -0.370 51.771 52.037 0.174 0.000 0.847 61 A CB 1.353 20.424 19.000 0.118 0.000 1.308 61 A HN 0.261 nan 8.150 nan 0.000 0.475 62 E N 0.449 120.802 120.200 0.254 0.000 2.366 62 E HA 0.367 4.718 4.350 0.002 0.000 0.278 62 E C -0.920 175.789 176.600 0.182 0.000 0.923 62 E CA -0.473 56.030 56.400 0.171 0.000 0.761 62 E CB 2.039 31.800 29.700 0.102 0.000 1.231 62 E HN 0.628 nan 8.360 nan 0.000 0.443 63 K N 1.119 121.589 120.400 0.116 0.000 2.274 63 K HA 0.264 4.585 4.320 0.002 0.000 0.219 63 K C 0.416 177.049 176.600 0.055 0.000 1.058 63 K CA 0.380 56.731 56.287 0.107 0.000 0.920 63 K CB 0.403 32.961 32.500 0.097 0.000 1.124 63 K HN 0.309 nan 8.250 nan 0.000 0.464 64 S N 1.318 117.031 115.700 0.022 0.000 2.617 64 S HA 0.224 4.696 4.470 0.002 0.000 0.237 64 S C 0.475 175.102 174.600 0.043 0.000 1.142 64 S CA -0.326 57.894 58.200 0.033 0.000 1.167 64 S CB 0.607 63.828 63.200 0.035 0.000 1.068 64 S HN 0.256 nan 8.310 nan 0.000 0.470 65 L N 1.123 122.368 121.223 0.037 0.000 2.056 65 L HA -0.129 4.212 4.340 0.002 0.000 0.207 65 L C 1.642 178.563 176.870 0.085 0.000 1.078 65 L CA 1.567 56.438 54.840 0.053 0.000 0.749 65 L CB -0.140 41.946 42.059 0.044 0.000 0.901 65 L HN 0.297 nan 8.230 nan 0.000 0.433 66 D N 0.245 120.680 120.400 0.058 0.000 2.133 66 D HA -0.229 4.413 4.640 0.002 0.000 0.195 66 D C 2.153 178.470 176.300 0.029 0.000 0.997 66 D CA 1.386 55.410 54.000 0.041 0.000 0.840 66 D CB -0.016 40.803 40.800 0.032 0.000 0.947 66 D HN 0.339 nan 8.370 nan 0.000 0.452 67 K N -0.428 119.994 120.400 0.037 0.000 2.057 67 K HA -0.119 4.203 4.320 0.002 0.000 0.207 67 K C 2.115 178.717 176.600 0.004 0.000 1.049 67 K CA 0.573 56.870 56.287 0.017 0.000 0.931 67 K CB -0.274 32.242 32.500 0.028 0.000 0.714 67 K HN 0.107 nan 8.250 nan 0.000 0.440 68 F N 1.694 121.584 119.950 -0.100 0.000 2.186 68 F HA -0.123 4.405 4.527 0.002 0.000 0.299 68 F C 1.719 177.401 175.800 -0.197 0.000 1.090 68 F CA 1.158 59.069 58.000 -0.148 0.000 1.307 68 F CB 0.013 38.918 39.000 -0.157 0.000 1.019 68 F HN -0.105 nan 8.300 nan 0.000 0.489 69 L N -0.356 120.847 121.223 -0.033 0.000 2.072 69 L HA -0.196 4.146 4.340 0.002 0.000 0.205 69 L C 2.166 178.917 176.870 -0.198 0.000 1.079 69 L CA 1.162 55.909 54.840 -0.156 0.000 0.752 69 L CB -0.858 41.178 42.059 -0.039 0.000 0.906 69 L HN 0.019 nan 8.230 nan 0.000 0.436 70 D N 0.315 120.638 120.400 -0.129 0.000 2.149 70 D HA -0.218 4.424 4.640 0.002 0.000 0.194 70 D C 1.730 177.922 176.300 -0.180 0.000 1.001 70 D CA 1.508 55.436 54.000 -0.120 0.000 0.849 70 D CB -0.201 40.552 40.800 -0.078 0.000 0.939 70 D HN 0.327 nan 8.370 nan 0.000 0.449 71 D N -0.108 120.133 120.400 -0.265 0.000 2.103 71 D HA -0.076 4.566 4.640 0.002 0.000 0.199 71 D C 2.399 178.475 176.300 -0.374 0.000 0.978 71 D CA 0.340 54.149 54.000 -0.318 0.000 0.829 71 D CB -0.363 40.196 40.800 -0.401 0.000 0.981 71 D HN 0.052 nan 8.370 nan 0.000 0.464 72 V N 1.112 120.699 119.914 -0.545 0.000 2.287 72 V HA -0.260 3.861 4.120 0.002 0.000 0.248 72 V C 2.454 178.373 176.094 -0.291 0.000 1.053 72 V CA 1.971 63.969 62.300 -0.504 0.000 1.027 72 V CB -0.506 30.867 31.823 -0.749 0.000 0.646 72 V HN 0.224 nan 8.190 nan 0.000 0.447 73 E N 0.310 120.364 120.200 -0.244 0.000 2.118 73 E HA -0.199 4.152 4.350 0.002 0.000 0.195 73 E C 1.926 178.461 176.600 -0.108 0.000 0.992 73 E CA 1.277 57.594 56.400 -0.139 0.000 0.804 73 E CB -0.255 29.380 29.700 -0.107 0.000 0.741 73 E HN 0.594 nan 8.360 nan 0.000 0.458 74 A N -0.054 122.691 122.820 -0.125 0.000 2.261 74 A HA 0.182 4.503 4.320 0.002 0.000 0.208 74 A C 1.246 178.778 177.584 -0.087 0.000 1.223 74 A CA 1.165 53.146 52.037 -0.094 0.000 0.833 74 A CB -0.983 17.960 19.000 -0.094 0.000 0.830 74 A HN 0.343 nan 8.150 nan 0.000 0.483 75 K N -0.081 120.260 120.400 -0.098 0.000 3.016 75 K HA -0.242 4.080 4.320 0.002 0.000 0.262 75 K C 0.006 176.560 176.600 -0.077 0.000 1.043 75 K CA 2.147 58.387 56.287 -0.077 0.000 0.761 75 K CB -2.780 29.693 32.500 -0.045 0.000 1.230 75 K HN 0.791 nan 8.250 nan 0.000 0.485 76 K N 0.774 121.105 120.400 -0.115 0.000 2.185 76 K HA 0.325 4.646 4.320 0.002 0.000 0.271 76 K C -2.072 174.469 176.600 -0.098 0.000 1.013 76 K CA -1.638 54.587 56.287 -0.102 0.000 0.943 76 K CB 0.986 33.408 32.500 -0.130 0.000 0.998 76 K HN 0.279 nan 8.250 nan 0.000 0.468 77 P HA -0.042 nan 4.420 nan 0.000 0.263 77 P C -0.887 176.377 177.300 -0.059 0.000 1.195 77 P CA 0.149 63.259 63.100 0.016 0.000 0.762 77 P CB 0.472 32.212 31.700 0.067 0.000 0.799 78 T N 0.680 115.238 114.554 0.007 0.000 2.843 78 T HA 0.793 5.144 4.350 0.002 0.000 0.302 78 T C -0.765 174.114 174.700 0.298 0.000 1.232 78 T CA -0.836 61.264 62.100 -0.001 0.000 1.009 78 T CB 1.601 70.281 68.868 -0.314 0.000 1.254 78 T HN 0.409 nan 8.240 nan 0.000 0.504 79 F N -0.719 119.333 119.950 0.169 0.000 2.641 79 F HA 0.812 5.340 4.527 0.003 0.000 0.308 79 F C -2.028 173.884 175.800 0.188 0.000 1.105 79 F CA -1.658 56.468 58.000 0.210 0.000 0.964 79 F CB 1.005 40.158 39.000 0.255 0.000 1.294 79 F HN 0.628 nan 8.300 nan 0.000 0.442 80 I N 3.637 124.329 120.570 0.203 0.000 2.353 80 I HA 0.406 4.578 4.170 0.002 0.000 0.293 80 I C -1.175 175.048 176.117 0.177 0.000 0.992 80 I CA -0.646 60.669 61.300 0.026 0.000 1.268 80 I CB 1.478 39.487 38.000 0.014 0.000 1.387 80 I HN 0.639 nan 8.210 nan 0.000 0.478 81 F N 7.835 127.734 119.950 -0.085 0.000 2.551 81 F HA 0.749 5.278 4.527 0.003 0.000 0.316 81 F C -1.033 174.766 175.800 -0.002 0.000 1.089 81 F CA -0.733 57.287 58.000 0.033 0.000 0.915 81 F CB 1.175 40.229 39.000 0.089 0.000 1.186 81 F HN 0.168 nan 8.300 nan 0.000 0.456 82 I N 4.612 124.586 120.570 -0.994 0.000 2.769 82 I HA 0.382 4.553 4.170 0.002 0.000 0.298 82 I C -1.441 173.999 176.117 -1.128 0.000 1.128 82 I CA -0.965 59.838 61.300 -0.828 0.000 1.031 82 I CB 2.420 40.202 38.000 -0.363 0.000 1.235 82 I HN 0.629 nan 8.210 nan 0.000 0.423 83 Q N 3.985 123.438 119.800 -0.579 0.000 2.365 83 Q HA 0.630 4.971 4.340 0.002 0.000 0.269 83 Q C -1.651 174.302 176.000 -0.077 0.000 1.061 83 Q CA -1.160 54.485 55.803 -0.264 0.000 0.816 83 Q CB 3.130 31.907 28.738 0.065 0.000 1.325 83 Q HN 0.370 nan 8.270 nan 0.000 0.446 84 K N 2.445 122.820 120.400 -0.043 0.000 2.397 84 K HA 0.277 4.599 4.320 0.002 0.000 0.253 84 K C -1.809 174.856 176.600 0.108 0.000 0.932 84 K CA -0.729 55.576 56.287 0.029 0.000 0.795 84 K CB 1.917 34.401 32.500 -0.027 0.000 1.159 84 K HN 0.723 nan 8.250 nan 0.000 0.424 85 Y N 5.199 125.513 120.300 0.024 0.000 2.404 85 Y HA 0.229 4.780 4.550 0.002 0.000 0.344 85 Y C -2.014 173.906 175.900 0.033 0.000 0.970 85 Y CA -2.104 56.019 58.100 0.039 0.000 1.180 85 Y CB 0.811 39.306 38.460 0.058 0.000 1.138 85 Y HN 0.347 nan 8.280 nan 0.000 0.510 86 P HA 0.099 nan 4.420 nan 0.000 0.271 86 P C -1.229 175.974 177.300 -0.162 0.000 1.220 86 P CA 0.189 63.203 63.100 -0.143 0.000 0.768 86 P CB 1.277 32.897 31.700 -0.133 0.000 0.848 87 Q N 0.978 120.758 119.800 -0.034 0.000 2.544 87 Q HA 0.262 4.604 4.340 0.002 0.000 0.291 87 Q C 0.861 176.874 176.000 0.020 0.000 1.068 87 Q CA -0.876 54.933 55.803 0.011 0.000 0.785 87 Q CB 2.412 31.205 28.738 0.092 0.000 1.481 87 Q HN 0.282 nan 8.270 nan 0.000 0.430 88 K N 0.549 120.972 120.400 0.038 0.000 2.021 88 K HA -0.005 4.316 4.320 0.002 0.000 0.205 88 K C -0.290 176.337 176.600 0.044 0.000 1.047 88 K CA 1.098 57.413 56.287 0.046 0.000 0.943 88 K CB 0.353 32.883 32.500 0.051 0.000 0.725 88 K HN 0.441 nan 8.250 nan 0.000 0.439 89 E N 1.134 121.360 120.200 0.042 0.000 2.167 89 E HA 0.122 4.473 4.350 0.002 0.000 0.284 89 E C -1.350 175.247 176.600 -0.004 0.000 1.016 89 E CA -0.448 55.970 56.400 0.030 0.000 0.817 89 E CB 1.969 31.698 29.700 0.048 0.000 1.080 89 E HN -0.067 nan 8.360 nan 0.000 0.397 90 V N 3.643 123.515 119.914 -0.070 0.000 2.339 90 V HA 0.269 4.391 4.120 0.002 0.000 0.261 90 V C 0.503 176.546 176.094 -0.085 0.000 1.058 90 V CA -0.489 61.719 62.300 -0.154 0.000 0.897 90 V CB 0.523 32.054 31.823 -0.486 0.000 1.052 90 V HN 0.747 nan 8.190 nan 0.000 0.480 91 A N 4.378 127.185 122.820 -0.021 0.000 2.346 91 A HA 0.458 4.780 4.320 0.002 0.000 0.252 91 A C 1.324 178.916 177.584 0.014 0.000 1.089 91 A CA -0.330 51.712 52.037 0.007 0.000 0.797 91 A CB 0.361 19.385 19.000 0.039 0.000 1.047 91 A HN 0.850 nan 8.150 nan 0.000 0.494 92 L N -0.142 121.082 121.223 0.001 0.000 2.079 92 L HA -0.196 4.146 4.340 0.002 0.000 0.210 92 L C 2.460 179.405 176.870 0.125 0.000 1.081 92 L CA 2.040 56.866 54.840 -0.023 0.000 0.752 92 L CB -0.472 41.478 42.059 -0.182 0.000 0.896 92 L HN 0.960 nan 8.230 nan 0.000 0.433 93 E N -0.366 119.918 120.200 0.140 0.000 2.114 93 E HA -0.287 4.064 4.350 0.002 0.000 0.199 93 E C 1.847 178.555 176.600 0.179 0.000 1.008 93 E CA 1.449 57.946 56.400 0.162 0.000 0.810 93 E CB -0.247 29.527 29.700 0.123 0.000 0.739 93 E HN 0.523 nan 8.360 nan 0.000 0.456 94 E N 0.480 120.775 120.200 0.159 0.000 2.171 94 E HA -0.225 4.127 4.350 0.002 0.000 0.197 94 E C 1.808 178.534 176.600 0.209 0.000 0.997 94 E CA 0.920 57.406 56.400 0.143 0.000 0.810 94 E CB -0.455 29.295 29.700 0.083 0.000 0.738 94 E HN 0.472 nan 8.360 nan 0.000 0.467 95 Y N 0.926 121.346 120.300 0.199 0.000 2.193 95 Y HA -0.270 4.282 4.550 0.002 0.000 0.285 95 Y C 2.124 178.230 175.900 0.342 0.000 1.166 95 Y CA 1.241 59.562 58.100 0.370 0.000 1.181 95 Y CB -0.137 38.593 38.460 0.449 0.000 0.976 95 Y HN -0.060 nan 8.280 nan 0.000 0.520 96 I N -0.066 120.778 120.570 0.457 0.000 2.076 96 I HA -0.393 3.778 4.170 0.002 0.000 0.237 96 I C 2.751 179.078 176.117 0.350 0.000 1.059 96 I CA 2.458 63.984 61.300 0.378 0.000 1.317 96 I CB -1.167 36.711 38.000 -0.203 0.000 1.037 96 I HN 0.383 nan 8.210 nan 0.000 0.398 97 T N -0.960 113.730 114.554 0.226 0.000 2.833 97 T HA -0.132 4.219 4.350 0.002 0.000 0.269 97 T C 1.926 176.670 174.700 0.074 0.000 1.054 97 T CA 1.217 63.485 62.100 0.280 0.000 1.135 97 T CB -0.857 68.148 68.868 0.229 0.000 0.869 97 T HN 0.248 nan 8.240 nan 0.000 0.466 98 L N 0.889 122.022 121.223 -0.149 0.000 1.988 98 L HA -0.028 4.313 4.340 0.002 0.000 0.207 98 L C 3.058 179.589 176.870 -0.564 0.000 1.071 98 L CA 1.912 56.458 54.840 -0.489 0.000 0.744 98 L CB -0.707 40.665 42.059 -1.144 0.000 0.893 98 L HN 0.283 nan 8.230 nan 0.000 0.433 99 E N 0.508 120.364 120.200 -0.572 0.000 2.097 99 E HA -0.309 4.043 4.350 0.002 0.000 0.196 99 E C 2.029 178.543 176.600 -0.145 0.000 1.000 99 E CA 1.762 58.032 56.400 -0.216 0.000 0.804 99 E CB -0.519 29.203 29.700 0.036 0.000 0.740 99 E HN 0.414 nan 8.360 nan 0.000 0.454 100 F N -0.165 119.640 119.950 -0.241 0.000 2.259 100 F HA 0.006 4.534 4.527 0.002 0.000 0.298 100 F C 2.105 177.779 175.800 -0.211 0.000 1.088 100 F CA 0.882 58.696 58.000 -0.310 0.000 1.358 100 F CB -0.123 38.781 39.000 -0.161 0.000 1.040 100 F HN 0.193 nan 8.300 nan 0.000 0.505 101 A N 0.752 123.493 122.820 -0.131 0.000 1.877 101 A HA -0.221 4.100 4.320 0.002 0.000 0.216 101 A C 2.313 179.850 177.584 -0.079 0.000 1.186 101 A CA 1.616 53.587 52.037 -0.110 0.000 0.620 101 A CB -0.877 18.157 19.000 0.058 0.000 0.822 101 A HN 0.415 nan 8.150 nan 0.000 0.443 102 R N -1.626 118.783 120.500 -0.152 0.000 2.096 102 R HA -0.239 4.102 4.340 0.002 0.000 0.240 102 R C 2.104 178.269 176.300 -0.224 0.000 1.139 102 R CA 2.318 58.203 56.100 -0.358 0.000 0.952 102 R CB -0.654 29.273 30.300 -0.622 0.000 0.854 102 R HN 0.629 nan 8.270 nan 0.000 0.436 103 Y N 1.318 121.407 120.300 -0.352 0.000 2.128 103 Y HA -0.204 4.347 4.550 0.002 0.000 0.284 103 Y C 2.009 177.648 175.900 -0.435 0.000 1.154 103 Y CA 1.754 59.640 58.100 -0.357 0.000 1.149 103 Y CB -0.581 37.593 38.460 -0.477 0.000 0.976 103 Y HN 0.056 nan 8.280 nan 0.000 0.505 104 L N 0.188 120.902 121.223 -0.848 0.000 2.046 104 L HA -0.254 4.087 4.340 0.002 0.000 0.208 104 L C 2.782 179.322 176.870 -0.550 0.000 1.077 104 L CA 1.901 56.193 54.840 -0.913 0.000 0.747 104 L CB -0.701 40.970 42.059 -0.646 0.000 0.896 104 L HN 0.336 nan 8.230 nan 0.000 0.432 105 Q N 0.303 119.939 119.800 -0.273 0.000 2.030 105 Q HA -0.306 4.035 4.340 0.002 0.000 0.204 105 Q C 1.846 177.764 176.000 -0.136 0.000 0.986 105 Q CA 2.435 58.189 55.803 -0.082 0.000 0.843 105 Q CB -0.085 28.690 28.738 0.062 0.000 0.904 105 Q HN 0.486 nan 8.270 nan 0.000 0.420 106 D N -0.441 119.841 120.400 -0.197 0.000 2.123 106 D HA -0.179 4.462 4.640 0.002 0.000 0.196 106 D C 1.720 177.863 176.300 -0.261 0.000 0.992 106 D CA 1.771 55.670 54.000 -0.168 0.000 0.833 106 D CB -0.202 40.519 40.800 -0.131 0.000 0.954 106 D HN 0.386 nan 8.370 nan 0.000 0.455 107 A N -0.945 121.543 122.820 -0.553 0.000 1.933 107 A HA -0.051 4.270 4.320 0.002 0.000 0.218 107 A C 1.899 179.167 177.584 -0.526 0.000 1.175 107 A CA 1.237 52.836 52.037 -0.730 0.000 0.628 107 A CB -0.749 17.406 19.000 -1.410 0.000 0.814 107 A HN 0.460 nan 8.150 nan 0.000 0.444 108 F N -2.504 117.354 119.950 -0.153 0.000 2.724 108 F HA 0.219 4.747 4.527 0.002 0.000 0.306 108 F C 0.685 176.460 175.800 -0.042 0.000 1.100 108 F CA 0.065 58.017 58.000 -0.081 0.000 1.255 108 F CB 0.263 39.230 39.000 -0.056 0.000 1.072 108 F HN 0.246 nan 8.300 nan 0.000 0.589 109 N N 2.325 121.087 118.700 0.103 0.000 2.568 109 N HA -0.209 4.533 4.740 0.002 0.000 0.277 109 N C -1.126 174.455 175.510 0.118 0.000 1.200 109 N CA 0.315 53.416 53.050 0.086 0.000 0.702 109 N CB -1.049 37.477 38.487 0.065 0.000 0.889 109 N HN 0.473 nan 8.380 nan 0.000 0.546 110 I N 0.404 121.057 120.570 0.138 0.000 2.913 110 I HA 0.235 4.407 4.170 0.002 0.000 0.302 110 I C -0.077 176.145 176.117 0.176 0.000 1.246 110 I CA -0.951 60.451 61.300 0.170 0.000 1.010 110 I CB 1.837 39.975 38.000 0.231 0.000 1.259 110 I HN 0.381 nan 8.210 nan 0.000 0.434 111 Q N 3.334 123.259 119.800 0.209 0.000 2.352 111 Q HA 0.365 4.706 4.340 0.002 0.000 0.260 111 Q C -1.651 174.469 176.000 0.200 0.000 0.976 111 Q CA 0.176 56.085 55.803 0.177 0.000 0.881 111 Q CB 1.170 30.000 28.738 0.155 0.000 1.235 111 Q HN 0.390 nan 8.270 nan 0.000 0.419 112 V N 6.094 126.073 119.914 0.108 0.000 2.459 112 V HA 0.509 4.631 4.120 0.002 0.000 0.295 112 V C -0.310 175.781 176.094 -0.006 0.000 1.029 112 V CA -0.613 61.728 62.300 0.070 0.000 0.874 112 V CB 1.562 33.372 31.823 -0.021 0.000 0.985 112 V HN 0.749 nan 8.190 nan 0.000 0.438 113 I N 5.730 126.337 120.570 0.062 0.000 2.466 113 I HA 0.545 4.716 4.170 0.002 0.000 0.289 113 I C -0.865 175.229 176.117 -0.038 0.000 1.026 113 I CA -0.408 60.893 61.300 0.002 0.000 1.078 113 I CB 2.087 40.045 38.000 -0.070 0.000 1.249 113 I HN 0.394 nan 8.210 nan 0.000 0.429 114 I N 5.641 126.068 120.570 -0.239 0.000 2.439 114 I HA 0.270 4.441 4.170 0.002 0.000 0.285 114 I C -0.414 175.353 176.117 -0.584 0.000 1.021 114 I CA -0.487 60.562 61.300 -0.418 0.000 1.091 114 I CB 1.977 39.732 38.000 -0.409 0.000 1.242 114 I HN 0.590 nan 8.210 nan 0.000 0.439 115 Q N 7.143 126.603 119.800 -0.566 0.000 2.274 115 Q HA 0.531 4.872 4.340 0.002 0.000 0.256 115 Q C -1.231 174.534 176.000 -0.392 0.000 0.927 115 Q CA -0.508 54.856 55.803 -0.733 0.000 0.939 115 Q CB 1.416 30.099 28.738 -0.092 0.000 1.201 115 Q HN 0.605 nan 8.270 nan 0.000 0.426 116 I N 5.570 125.924 120.570 -0.360 0.000 2.321 116 I HA 0.137 4.309 4.170 0.002 0.000 0.291 116 I C -0.060 176.035 176.117 -0.037 0.000 0.998 116 I CA -0.603 60.614 61.300 -0.139 0.000 1.227 116 I CB 1.266 39.203 38.000 -0.105 0.000 1.368 116 I HN 0.612 nan 8.210 nan 0.000 0.466 117 L N 6.227 127.451 121.223 0.003 0.000 2.727 117 L HA 0.060 4.402 4.340 0.002 0.000 0.237 117 L C 1.153 177.990 176.870 -0.055 0.000 1.370 117 L CA -0.348 54.517 54.840 0.043 0.000 1.248 117 L CB -0.733 41.428 42.059 0.170 0.000 1.556 117 L HN 0.662 nan 8.230 nan 0.000 0.420 118 D N -0.014 120.353 120.400 -0.054 0.000 2.117 118 D HA -0.261 4.380 4.640 0.002 0.000 0.197 118 D C 1.402 177.628 176.300 -0.123 0.000 0.987 118 D CA 1.631 55.605 54.000 -0.044 0.000 0.829 118 D CB -0.143 40.727 40.800 0.116 0.000 0.961 118 D HN 0.489 nan 8.370 nan 0.000 0.460 119 D N 1.385 121.525 120.400 -0.434 0.000 2.117 119 D HA -0.189 4.453 4.640 0.002 0.000 0.197 119 D C 2.303 178.518 176.300 -0.143 0.000 0.987 119 D CA 0.722 54.366 54.000 -0.592 0.000 0.829 119 D CB -0.866 39.410 40.800 -0.872 0.000 0.961 119 D HN 0.382 nan 8.370 nan 0.000 0.460 120 I N 0.035 120.583 120.570 -0.036 0.000 2.361 120 I HA -0.218 3.953 4.170 0.002 0.000 0.251 120 I C 2.541 178.754 176.117 0.160 0.000 1.133 120 I CA 0.938 62.303 61.300 0.108 0.000 1.413 120 I CB -0.269 37.869 38.000 0.230 0.000 1.073 120 I HN -0.023 nan 8.210 nan 0.000 0.424 121 K N 1.294 121.699 120.400 0.009 0.000 2.002 121 K HA -0.151 4.170 4.320 0.002 0.000 0.209 121 K C 1.997 178.629 176.600 0.054 0.000 1.048 121 K CA 1.530 57.778 56.287 -0.065 0.000 0.930 121 K CB -0.310 32.012 32.500 -0.297 0.000 0.714 121 K HN 0.034 nan 8.250 nan 0.000 0.438 122 V N 1.263 121.212 119.914 0.058 0.000 2.380 122 V HA -0.259 3.862 4.120 0.002 0.000 0.251 122 V C 2.218 178.362 176.094 0.084 0.000 1.063 122 V CA 1.834 64.191 62.300 0.095 0.000 1.055 122 V CB -0.430 31.500 31.823 0.178 0.000 0.657 122 V HN 0.328 nan 8.190 nan 0.000 0.455 123 L N -0.064 121.206 121.223 0.078 0.000 2.217 123 L HA -0.026 4.316 4.340 0.002 0.000 0.211 123 L C 1.594 178.513 176.870 0.080 0.000 1.107 123 L CA 0.842 55.721 54.840 0.064 0.000 0.783 123 L CB -0.421 41.665 42.059 0.045 0.000 0.919 123 L HN 0.368 nan 8.230 nan 0.000 0.442 124 N N 1.040 119.813 118.700 0.123 0.000 2.362 124 N HA 0.031 4.773 4.740 0.002 0.000 0.211 124 N C 0.071 175.648 175.510 0.111 0.000 1.170 124 N CA 0.066 53.198 53.050 0.137 0.000 0.828 124 N CB 0.149 38.762 38.487 0.211 0.000 1.034 124 N HN 0.161 nan 8.380 nan 0.000 0.475 125 R N -0.204 120.347 120.500 0.084 0.000 3.847 125 R HA -0.212 4.129 4.340 0.002 0.000 0.304 125 R C 0.131 176.473 176.300 0.070 0.000 1.203 125 R CA 0.857 56.997 56.100 0.066 0.000 0.835 125 R CB -1.516 28.815 30.300 0.052 0.000 1.253 125 R HN 0.439 nan 8.270 nan 0.000 0.516 126 E N -0.622 119.630 120.200 0.087 0.000 2.476 126 E HA 0.307 4.658 4.350 0.002 0.000 0.199 126 E C 0.138 176.771 176.600 0.056 0.000 1.021 126 E CA 0.529 56.980 56.400 0.085 0.000 0.907 126 E CB 0.875 30.654 29.700 0.132 0.000 0.974 126 E HN 0.444 nan 8.360 nan 0.000 0.489 127 A N 0.550 123.399 122.820 0.048 0.000 2.599 127 A HA 0.376 4.698 4.320 0.002 0.000 0.294 127 A C -0.180 177.428 177.584 0.040 0.000 1.055 127 A CA -0.879 51.179 52.037 0.036 0.000 0.683 127 A CB 0.783 19.796 19.000 0.021 0.000 1.278 127 A HN 0.056 nan 8.150 nan 0.000 0.412 128 T N -0.471 114.101 114.554 0.029 0.000 2.788 128 T HA 0.497 4.848 4.350 0.002 0.000 0.287 128 T C 1.375 176.090 174.700 0.024 0.000 1.007 128 T CA -0.022 62.091 62.100 0.021 0.000 1.005 128 T CB 0.254 69.125 68.868 0.006 0.000 1.012 128 T HN 0.488 nan 8.240 nan 0.000 0.530 129 I N 1.300 121.867 120.570 -0.005 0.000 2.264 129 I HA -0.210 3.961 4.170 0.002 0.000 0.248 129 I C 2.176 178.273 176.117 -0.034 0.000 1.111 129 I CA 1.421 62.693 61.300 -0.046 0.000 1.382 129 I CB -0.531 37.340 38.000 -0.215 0.000 1.060 129 I HN 0.636 nan 8.210 nan 0.000 0.418 130 N N 0.752 119.434 118.700 -0.030 0.000 2.109 130 N HA -0.150 4.591 4.740 0.002 0.000 0.188 130 N C 1.686 177.201 175.510 0.009 0.000 1.034 130 N CA 1.094 54.135 53.050 -0.014 0.000 0.846 130 N CB -0.279 38.198 38.487 -0.015 0.000 1.010 130 N HN 0.306 nan 8.380 nan 0.000 0.425 131 E N 0.575 120.783 120.200 0.013 0.000 2.065 131 E HA -0.223 4.129 4.350 0.002 0.000 0.201 131 E C 1.928 178.544 176.600 0.027 0.000 1.016 131 E CA 1.439 57.851 56.400 0.021 0.000 0.818 131 E CB -0.223 29.489 29.700 0.021 0.000 0.749 131 E HN 0.416 nan 8.360 nan 0.000 0.453 132 A N 0.748 123.589 122.820 0.035 0.000 1.940 132 A HA -0.234 4.087 4.320 0.002 0.000 0.219 132 A C 2.238 179.855 177.584 0.055 0.000 1.176 132 A CA 1.920 53.981 52.037 0.041 0.000 0.631 132 A CB -0.647 18.407 19.000 0.090 0.000 0.814 132 A HN 0.267 nan 8.150 nan 0.000 0.446 133 S N -0.520 115.217 115.700 0.061 0.000 2.368 133 S HA -0.195 4.276 4.470 0.002 0.000 0.224 133 S C 2.087 176.719 174.600 0.053 0.000 1.029 133 S CA 1.839 60.077 58.200 0.064 0.000 0.988 133 S CB -0.314 62.913 63.200 0.044 0.000 0.838 133 S HN 0.590 nan 8.310 nan 0.000 0.462 134 K N 0.020 120.446 120.400 0.042 0.000 2.147 134 K HA -0.015 4.306 4.320 0.002 0.000 0.205 134 K C 2.191 178.823 176.600 0.055 0.000 1.049 134 K CA 1.548 57.862 56.287 0.045 0.000 0.936 134 K CB -0.181 32.342 32.500 0.038 0.000 0.722 134 K HN 0.474 nan 8.250 nan 0.000 0.446 135 M N -0.383 119.246 119.600 0.048 0.000 2.156 135 M HA -0.107 4.374 4.480 0.002 0.000 0.264 135 M C 2.170 178.505 176.300 0.058 0.000 1.067 135 M CA 1.367 56.697 55.300 0.050 0.000 1.131 135 M CB -0.019 32.592 32.600 0.018 0.000 1.368 135 M HN 0.022 nan 8.290 nan 0.000 0.416 136 S N 0.805 116.532 115.700 0.045 0.000 2.368 136 S HA -0.101 4.370 4.470 0.002 0.000 0.225 136 S C 1.630 176.269 174.600 0.065 0.000 1.030 136 S CA 1.221 59.449 58.200 0.046 0.000 0.999 136 S CB -0.506 62.724 63.200 0.050 0.000 0.844 136 S HN 0.420 nan 8.310 nan 0.000 0.459 137 N N 1.902 120.644 118.700 0.070 0.000 2.025 137 N HA -0.105 4.637 4.740 0.002 0.000 0.194 137 N C 1.285 176.845 175.510 0.083 0.000 1.044 137 N CA 1.393 54.486 53.050 0.073 0.000 0.851 137 N CB -0.793 37.733 38.487 0.065 0.000 1.036 137 N HN 0.283 nan 8.380 nan 0.000 0.422 138 D N 0.648 121.109 120.400 0.101 0.000 2.133 138 D HA -0.153 4.488 4.640 0.002 0.000 0.192 138 D C 2.041 178.501 176.300 0.267 0.000 1.001 138 D CA 0.538 54.626 54.000 0.147 0.000 0.844 138 D CB -0.485 40.430 40.800 0.192 0.000 0.944 138 D HN 0.112 nan 8.370 nan 0.000 0.447 139 L N 0.531 121.902 121.223 0.247 0.000 2.012 139 L HA -0.156 4.186 4.340 0.002 0.000 0.210 139 L C 2.289 179.286 176.870 0.212 0.000 1.073 139 L CA 1.636 56.634 54.840 0.263 0.000 0.748 139 L CB -0.656 41.468 42.059 0.108 0.000 0.891 139 L HN 0.033 nan 8.230 nan 0.000 0.431 140 M N -0.939 118.723 119.600 0.102 0.000 2.144 140 M HA -0.288 4.193 4.480 0.002 0.000 0.260 140 M C 2.172 178.489 176.300 0.028 0.000 1.067 140 M CA 1.891 57.211 55.300 0.033 0.000 1.095 140 M CB -0.458 32.151 32.600 0.014 0.000 1.365 140 M HN 0.246 nan 8.290 nan 0.000 0.406 141 K N -0.575 119.843 120.400 0.029 0.000 2.057 141 K HA -0.158 4.164 4.320 0.002 0.000 0.206 141 K C 1.770 178.332 176.600 -0.063 0.000 1.050 141 K CA 1.476 57.717 56.287 -0.077 0.000 0.935 141 K CB -0.295 32.114 32.500 -0.152 0.000 0.715 141 K HN 0.295 nan 8.250 nan 0.000 0.439 142 Y N 1.239 121.592 120.300 0.088 0.000 2.181 142 Y HA -0.184 4.367 4.550 0.002 0.000 0.288 142 Y C 2.143 178.264 175.900 0.368 0.000 1.146 142 Y CA 1.127 59.368 58.100 0.235 0.000 1.164 142 Y CB -0.283 38.347 38.460 0.283 0.000 0.982 142 Y HN -0.013 nan 8.280 nan 0.000 0.515 143 I N -0.609 120.208 120.570 0.412 0.000 2.163 143 I HA -0.305 3.867 4.170 0.002 0.000 0.240 143 I C 2.038 178.433 176.117 0.463 0.000 1.081 143 I CA 1.303 62.843 61.300 0.399 0.000 1.353 143 I CB -0.517 37.535 38.000 0.088 0.000 1.054 143 I HN 0.167 nan 8.210 nan 0.000 0.407 144 L N 0.599 121.925 121.223 0.172 0.000 2.265 144 L HA -0.174 4.167 4.340 0.002 0.000 0.215 144 L C 2.780 179.692 176.870 0.069 0.000 1.117 144 L CA 0.892 55.791 54.840 0.099 0.000 0.782 144 L CB -0.696 41.303 42.059 -0.100 0.000 0.914 144 L HN 0.252 nan 8.230 nan 0.000 0.441 145 A N 0.092 122.910 122.820 -0.004 0.000 1.978 145 A HA -0.218 4.103 4.320 0.002 0.000 0.220 145 A C 1.952 179.433 177.584 -0.172 0.000 1.170 145 A CA 1.448 53.350 52.037 -0.225 0.000 0.636 145 A CB -0.840 17.872 19.000 -0.480 0.000 0.810 145 A HN 0.375 nan 8.150 nan 0.000 0.448 146 F N -0.075 119.875 119.950 -0.000 0.000 2.494 146 F HA 0.167 4.696 4.527 0.002 0.000 0.298 146 F C 1.756 177.407 175.800 -0.248 0.000 1.106 146 F CA 0.972 58.892 58.000 -0.133 0.000 1.452 146 F CB -0.414 38.424 39.000 -0.270 0.000 1.085 146 F HN 0.383 nan 8.300 nan 0.000 0.569 147 G N 0.625 109.443 108.800 0.030 0.000 2.473 147 G HA2 -0.295 3.667 3.960 0.002 0.000 0.289 147 G HA3 -0.295 3.667 3.960 0.002 0.000 0.289 147 G C -0.127 174.761 174.900 -0.019 0.000 1.084 147 G CA -0.618 44.496 45.100 0.024 0.000 1.215 147 G HN 0.192 nan 8.290 nan 0.000 0.527 148 F N -0.038 119.970 119.950 0.096 0.000 2.368 148 F HA 0.422 4.951 4.527 0.003 0.000 0.308 148 F C 1.141 176.996 175.800 0.092 0.000 1.198 148 F CA -0.563 57.483 58.000 0.077 0.000 1.130 148 F CB 0.537 39.574 39.000 0.062 0.000 1.300 148 F HN 0.240 nan 8.300 nan 0.000 0.537 149 N N 1.465 120.347 118.700 0.304 0.000 2.421 149 N HA -0.014 4.727 4.740 0.002 0.000 0.260 149 N C 0.493 176.153 175.510 0.249 0.000 1.173 149 N CA 0.295 53.475 53.050 0.216 0.000 0.960 149 N CB 0.039 38.621 38.487 0.157 0.000 1.273 149 N HN 0.547 nan 8.380 nan 0.000 0.497 150 E N 1.348 121.707 120.200 0.264 0.000 2.338 150 E HA -0.123 4.228 4.350 0.002 0.000 0.197 150 E C 0.050 176.806 176.600 0.259 0.000 1.007 150 E CA 0.636 57.235 56.400 0.331 0.000 0.849 150 E CB 0.293 30.227 29.700 0.390 0.000 0.774 150 E HN 0.589 nan 8.360 nan 0.000 0.506 151 D N 0.821 121.328 120.400 0.179 0.000 2.347 151 D HA -0.034 4.608 4.640 0.002 0.000 0.215 151 D C 0.712 177.094 176.300 0.138 0.000 0.976 151 D CA 0.904 54.983 54.000 0.132 0.000 0.884 151 D CB 0.185 41.039 40.800 0.090 0.000 0.915 151 D HN 0.107 nan 8.370 nan 0.000 0.526 152 K N -0.075 120.418 120.400 0.155 0.000 2.792 152 K HA 0.190 4.512 4.320 0.002 0.000 0.207 152 K C -0.500 176.182 176.600 0.137 0.000 1.103 152 K CA -0.056 56.314 56.287 0.138 0.000 1.048 152 K CB 1.378 33.950 32.500 0.120 0.000 0.777 152 K HN -0.161 nan 8.250 nan 0.000 0.468 153 T N 1.060 115.723 114.554 0.181 0.000 2.864 153 T HA 0.295 4.646 4.350 0.002 0.000 0.299 153 T C -1.450 173.404 174.700 0.258 0.000 1.011 153 T CA -0.515 61.654 62.100 0.115 0.000 0.975 153 T CB 0.641 69.516 68.868 0.011 0.000 0.962 153 T HN 0.075 nan 8.240 nan 0.000 0.448 154 F N 5.142 125.071 119.950 -0.035 0.000 2.375 154 F HA 0.660 5.189 4.527 0.002 0.000 0.361 154 F C -1.019 174.805 175.800 0.040 0.000 1.117 154 F CA -1.787 56.236 58.000 0.039 0.000 1.037 154 F CB 0.297 39.169 39.000 -0.214 0.000 1.192 154 F HN 0.438 nan 8.300 nan 0.000 0.452 155 I N 8.326 128.763 120.570 -0.221 0.000 2.362 155 I HA 0.336 4.507 4.170 0.002 0.000 0.289 155 I C -1.130 174.750 176.117 -0.396 0.000 0.994 155 I CA -0.956 60.145 61.300 -0.332 0.000 1.158 155 I CB 1.170 39.063 38.000 -0.178 0.000 1.315 155 I HN 0.574 nan 8.210 nan 0.000 0.451 156 Y N 3.059 123.058 120.300 -0.502 0.000 2.581 156 Y HA 0.798 5.350 4.550 0.004 0.000 0.345 156 Y C -0.376 175.471 175.900 -0.089 0.000 1.036 156 Y CA -1.260 56.628 58.100 -0.354 0.000 1.042 156 Y CB 1.204 39.316 38.460 -0.579 0.000 1.289 156 Y HN 0.529 nan 8.280 nan 0.000 0.471 157 T N -1.194 113.502 114.554 0.237 0.000 2.895 157 T HA 0.282 4.634 4.350 0.002 0.000 0.283 157 T C 0.039 175.004 174.700 0.441 0.000 1.014 157 T CA -0.484 61.747 62.100 0.218 0.000 1.037 157 T CB 1.533 70.509 68.868 0.181 0.000 1.006 157 T HN 0.688 nan 8.240 nan 0.000 0.468 158 D N 0.854 121.467 120.400 0.354 0.000 2.092 158 D HA -0.108 4.533 4.640 0.002 0.000 0.193 158 D C 1.616 178.145 176.300 0.381 0.000 0.994 158 D CA 1.700 55.961 54.000 0.435 0.000 0.828 158 D CB -0.460 40.495 40.800 0.259 0.000 0.963 158 D HN 0.781 nan 8.370 nan 0.000 0.450 159 Y N 0.821 121.262 120.300 0.235 0.000 2.193 159 Y HA -0.227 4.324 4.550 0.001 0.000 0.285 159 Y C 2.672 178.668 175.900 0.161 0.000 1.166 159 Y CA 1.239 59.415 58.100 0.126 0.000 1.181 159 Y CB 0.026 38.518 38.460 0.054 0.000 0.976 159 Y HN 0.054 nan 8.280 nan 0.000 0.520 160 Q N -0.718 119.298 119.800 0.360 0.000 2.187 160 Q HA -0.215 4.126 4.340 0.002 0.000 0.199 160 Q C 1.260 177.435 176.000 0.293 0.000 0.957 160 Q CA 1.308 57.275 55.803 0.273 0.000 0.857 160 Q CB -0.225 28.657 28.738 0.240 0.000 0.929 160 Q HN 0.663 nan 8.270 nan 0.000 0.453 161 Y N -0.500 119.929 120.300 0.215 0.000 2.467 161 Y HA 0.142 4.695 4.550 0.004 0.000 0.250 161 Y C 1.344 177.319 175.900 0.125 0.000 1.155 161 Y CA -0.645 57.519 58.100 0.106 0.000 1.249 161 Y CB -0.046 38.379 38.460 -0.059 0.000 1.146 161 Y HN 0.061 nan 8.280 nan 0.000 0.524 162 F N 0.304 120.270 119.950 0.026 0.000 2.091 162 F HA -0.141 4.386 4.527 0.001 0.000 0.299 162 F C 2.406 178.148 175.800 -0.097 0.000 1.103 162 F CA 2.238 60.235 58.000 -0.005 0.000 1.228 162 F CB -0.626 38.398 39.000 0.040 0.000 0.984 162 F HN 0.118 nan 8.300 nan 0.000 0.477 163 G N 0.079 108.934 108.800 0.091 0.000 2.476 163 G HA2 -0.296 3.665 3.960 0.002 0.000 0.218 163 G HA3 -0.296 3.665 3.960 0.002 0.000 0.218 163 G C 1.694 176.516 174.900 -0.131 0.000 1.164 163 G CA 0.869 45.982 45.100 0.022 0.000 0.768 163 G HN 0.209 nan 8.290 nan 0.000 0.560 164 K N -0.430 119.753 120.400 -0.362 0.000 2.442 164 K HA 0.054 4.375 4.320 0.002 0.000 0.198 164 K C 2.018 178.373 176.600 -0.408 0.000 1.044 164 K CA 0.782 56.808 56.287 -0.436 0.000 0.948 164 K CB -0.050 31.984 32.500 -0.776 0.000 0.762 164 K HN 0.499 nan 8.250 nan 0.000 0.472 165 M N -1.227 118.115 119.600 -0.431 0.000 2.279 165 M HA 0.016 4.498 4.480 0.002 0.000 0.299 165 M C 1.476 177.633 176.300 -0.239 0.000 0.970 165 M CA 0.052 55.149 55.300 -0.339 0.000 1.065 165 M CB 0.289 32.662 32.600 -0.378 0.000 1.669 165 M HN -0.067 nan 8.290 nan 0.000 0.582 166 Y N 1.550 121.646 120.300 -0.340 0.000 2.145 166 Y HA -0.172 4.378 4.550 -0.000 0.000 0.286 166 Y C 1.976 177.801 175.900 -0.124 0.000 1.145 166 Y CA 1.984 59.919 58.100 -0.275 0.000 1.148 166 Y CB -0.375 38.035 38.460 -0.083 0.000 0.981 166 Y HN 0.151 nan 8.280 nan 0.000 0.507 167 R N -0.479 119.877 120.500 -0.241 0.000 2.133 167 R HA -0.214 4.127 4.340 0.002 0.000 0.245 167 R C 2.611 178.777 176.300 -0.224 0.000 1.137 167 R CA 2.574 58.509 56.100 -0.275 0.000 0.947 167 R CB -1.142 29.084 30.300 -0.123 0.000 0.865 167 R HN 0.529 nan 8.270 nan 0.000 0.437 168 T N -1.212 113.261 114.554 -0.134 0.000 3.067 168 T HA 0.066 4.417 4.350 0.002 0.000 0.261 168 T C 1.806 176.496 174.700 -0.017 0.000 1.110 168 T CA 0.539 62.618 62.100 -0.036 0.000 1.113 168 T CB -0.116 68.732 68.868 -0.033 0.000 0.917 168 T HN 0.155 nan 8.240 nan 0.000 0.499 169 I N 2.373 122.891 120.570 -0.087 0.000 2.142 169 I HA -0.171 4.000 4.170 0.002 0.000 0.240 169 I C 3.051 179.143 176.117 -0.042 0.000 1.078 169 I CA 1.672 62.954 61.300 -0.031 0.000 1.343 169 I CB -0.488 37.488 38.000 -0.039 0.000 1.046 169 I HN 0.457 nan 8.210 nan 0.000 0.405 170 S N 1.041 116.616 115.700 -0.210 0.000 2.400 170 S HA -0.189 4.282 4.470 0.002 0.000 0.232 170 S C 1.965 176.505 174.600 -0.101 0.000 1.025 170 S CA 1.007 59.085 58.200 -0.202 0.000 0.993 170 S CB -0.664 62.269 63.200 -0.446 0.000 0.808 170 S HN 0.232 nan 8.310 nan 0.000 0.478 171 L N 1.436 122.602 121.223 -0.093 0.000 2.046 171 L HA 0.049 4.390 4.340 0.002 0.000 0.208 171 L C 2.769 179.608 176.870 -0.051 0.000 1.077 171 L CA 1.078 55.875 54.840 -0.072 0.000 0.747 171 L CB -1.035 40.988 42.059 -0.061 0.000 0.896 171 L HN 0.248 nan 8.230 nan 0.000 0.432 172 V N -0.738 119.181 119.914 0.009 0.000 2.427 172 V HA -0.254 3.867 4.120 0.002 0.000 0.248 172 V C 2.386 178.518 176.094 0.063 0.000 1.051 172 V CA 1.428 63.759 62.300 0.052 0.000 1.048 172 V CB -0.503 31.409 31.823 0.147 0.000 0.666 172 V HN 0.482 nan 8.190 nan 0.000 0.456 173 E N 0.160 120.400 120.200 0.067 0.000 2.038 173 E HA -0.296 4.055 4.350 0.002 0.000 0.195 173 E C 2.299 178.932 176.600 0.055 0.000 1.000 173 E CA 1.472 57.922 56.400 0.082 0.000 0.803 173 E CB -0.235 29.519 29.700 0.090 0.000 0.750 173 E HN 0.488 nan 8.360 nan 0.000 0.448 174 K N 0.488 120.899 120.400 0.017 0.000 2.113 174 K HA -0.169 4.152 4.320 0.002 0.000 0.208 174 K C 1.913 178.512 176.600 -0.001 0.000 1.047 174 K CA 1.293 57.580 56.287 0.001 0.000 0.928 174 K CB -0.063 32.418 32.500 -0.031 0.000 0.716 174 K HN 0.087 nan 8.250 nan 0.000 0.446 175 A N 0.466 123.279 122.820 -0.011 0.000 2.178 175 A HA -0.007 4.314 4.320 0.002 0.000 0.211 175 A C 0.841 178.437 177.584 0.019 0.000 1.157 175 A CA 0.863 52.886 52.037 -0.023 0.000 0.780 175 A CB -0.067 18.888 19.000 -0.074 0.000 0.828 175 A HN 0.428 nan 8.150 nan 0.000 0.476 176 T N -1.478 113.111 114.554 0.059 0.000 2.770 176 T HA 0.686 5.037 4.350 0.002 0.000 0.283 176 T C -0.180 174.591 174.700 0.119 0.000 0.988 176 T CA -0.098 62.060 62.100 0.096 0.000 0.957 176 T CB 1.243 70.195 68.868 0.140 0.000 0.930 176 T HN 0.592 nan 8.240 nan 0.000 0.443 177 A N 3.688 126.575 122.820 0.113 0.000 2.371 177 A HA 0.429 4.750 4.320 0.002 0.000 0.257 177 A C 0.781 178.484 177.584 0.198 0.000 1.089 177 A CA -0.725 51.395 52.037 0.139 0.000 0.794 177 A CB -0.050 19.013 19.000 0.105 0.000 1.029 177 A HN 1.050 nan 8.150 nan 0.000 0.488 178 Y N 2.939 123.309 120.300 0.116 0.000 2.165 178 Y HA -0.307 4.244 4.550 0.002 0.000 0.286 178 Y C 2.108 178.119 175.900 0.185 0.000 1.155 178 Y CA 2.884 61.079 58.100 0.159 0.000 1.164 178 Y CB -0.248 38.285 38.460 0.122 0.000 0.978 178 Y HN 0.862 nan 8.280 nan 0.000 0.513 179 N N -0.165 118.567 118.700 0.053 0.000 2.289 179 N HA -0.152 4.589 4.740 0.002 0.000 0.184 179 N C 1.465 176.957 175.510 -0.030 0.000 1.016 179 N CA 1.750 54.772 53.050 -0.046 0.000 0.872 179 N CB -1.168 37.354 38.487 0.060 0.000 0.973 179 N HN 0.321 nan 8.380 nan 0.000 0.433 180 V N -0.442 119.490 119.914 0.031 0.000 2.759 180 V HA -0.039 4.083 4.120 0.002 0.000 0.256 180 V C 1.967 178.111 176.094 0.082 0.000 1.080 180 V CA 0.991 63.324 62.300 0.055 0.000 1.101 180 V CB -0.127 31.741 31.823 0.075 0.000 0.698 180 V HN 0.272 nan 8.190 nan 0.000 0.477 181 V N -1.229 118.741 119.914 0.094 0.000 3.307 181 V HA 0.031 4.152 4.120 0.002 0.000 0.244 181 V C 2.535 178.711 176.094 0.138 0.000 1.196 181 V CA 1.240 63.681 62.300 0.235 0.000 1.132 181 V CB 0.301 32.371 31.823 0.412 0.000 0.875 181 V HN 0.556 nan 8.190 nan 0.000 0.468 182 Q N 0.446 120.168 119.800 -0.130 0.000 2.591 182 Q HA -0.073 4.268 4.340 0.002 0.000 0.219 182 Q C -0.782 175.145 176.000 -0.122 0.000 0.981 182 Q CA 1.388 57.064 55.803 -0.210 0.000 0.945 182 Q CB -1.349 27.001 28.738 -0.647 0.000 0.985 182 Q HN 0.658 nan 8.270 nan 0.000 0.542 183 P HA 0.130 nan 4.420 nan 0.000 0.218 183 P C 1.013 178.238 177.300 -0.124 0.000 1.140 183 P CA 0.006 63.063 63.100 -0.072 0.000 0.883 183 P CB -0.069 31.615 31.700 -0.027 0.000 0.828 184 F N -0.043 119.750 119.950 -0.262 0.000 2.234 184 F HA 0.063 4.592 4.527 0.002 0.000 0.299 184 F C 0.288 175.603 175.800 -0.808 0.000 1.087 184 F CA 1.035 58.736 58.000 -0.499 0.000 1.340 184 F CB -0.095 38.562 39.000 -0.573 0.000 1.031 184 F HN -0.282 nan 8.300 nan 0.000 0.500 185 F N -0.455 119.255 119.950 -0.399 0.000 2.507 185 F HA 0.326 4.855 4.527 0.003 0.000 0.327 185 F C 0.339 175.801 175.800 -0.564 0.000 1.068 185 F CA -1.254 56.375 58.000 -0.618 0.000 0.965 185 F CB 0.356 38.744 39.000 -1.021 0.000 1.192 185 F HN -0.372 nan 8.300 nan 0.000 0.476 186 N N 2.623 121.210 118.700 -0.188 0.000 3.034 186 N HA 0.188 4.929 4.740 0.002 0.000 0.265 186 N C -1.062 174.499 175.510 0.086 0.000 1.166 186 N CA -0.058 52.952 53.050 -0.067 0.000 1.081 186 N CB -0.049 38.422 38.487 -0.026 0.000 1.378 186 N HN 0.455 nan 8.380 nan 0.000 0.520 187 F N 0.432 120.491 119.950 0.180 0.000 2.504 187 F HA 0.043 4.572 4.527 0.003 0.000 0.369 187 F C 1.698 177.651 175.800 0.255 0.000 1.082 187 F CA -0.160 57.975 58.000 0.226 0.000 1.216 187 F CB 1.084 40.284 39.000 0.334 0.000 1.108 187 F HN 0.262 nan 8.300 nan 0.000 0.554 188 E N 2.765 123.218 120.200 0.421 0.000 2.538 188 E HA -0.046 4.305 4.350 0.002 0.000 0.207 188 E C 0.324 177.145 176.600 0.368 0.000 1.002 188 E CA -0.148 56.451 56.400 0.332 0.000 0.952 188 E CB 0.152 29.970 29.700 0.198 0.000 1.031 188 E HN 0.784 nan 8.360 nan 0.000 0.476 189 Y N -1.015 119.372 120.300 0.143 0.000 4.885 189 Y HA -0.399 4.152 4.550 0.002 0.000 0.251 189 Y C 1.190 177.105 175.900 0.025 0.000 0.969 189 Y CA 1.415 59.545 58.100 0.052 0.000 1.930 189 Y CB -2.192 36.299 38.460 0.052 0.000 1.403 189 Y HN 0.141 nan 8.280 nan 0.000 0.507 190 S N -0.892 114.576 115.700 -0.387 0.000 2.503 190 S HA 0.120 4.592 4.470 0.002 0.000 0.217 190 S C 0.435 174.968 174.600 -0.112 0.000 0.999 190 S CA 0.318 58.336 58.200 -0.305 0.000 0.914 190 S CB 0.040 63.084 63.200 -0.261 0.000 0.782 190 S HN 0.487 nan 8.310 nan 0.000 0.520 191 D N 3.804 124.188 120.400 -0.026 0.000 2.449 191 D HA 0.136 4.777 4.640 0.002 0.000 0.236 191 D C 0.220 176.496 176.300 -0.041 0.000 1.149 191 D CA 0.386 54.392 54.000 0.009 0.000 0.878 191 D CB 0.264 41.116 40.800 0.086 0.000 1.198 191 D HN 0.709 nan 8.370 nan 0.000 0.446 192 N N 1.096 119.772 118.700 -0.040 0.000 2.508 192 N HA 0.012 4.753 4.740 0.002 0.000 0.264 192 N C 1.292 176.749 175.510 -0.088 0.000 1.216 192 N CA -0.385 52.633 53.050 -0.053 0.000 0.943 192 N CB 0.683 39.151 38.487 -0.031 0.000 1.113 192 N HN 0.412 nan 8.380 nan 0.000 0.447 193 I N 0.535 121.058 120.570 -0.079 0.000 2.113 193 I HA -0.329 3.843 4.170 0.002 0.000 0.242 193 I C 2.235 178.292 176.117 -0.100 0.000 1.057 193 I CA 2.102 63.347 61.300 -0.091 0.000 1.314 193 I CB -0.778 37.188 38.000 -0.056 0.000 1.022 193 I HN 0.918 nan 8.210 nan 0.000 0.408 194 G N 0.072 108.831 108.800 -0.068 0.000 2.422 194 G HA2 -0.286 3.676 3.960 0.002 0.000 0.218 194 G HA3 -0.286 3.676 3.960 0.002 0.000 0.218 194 G C 1.689 176.542 174.900 -0.078 0.000 1.146 194 G CA 0.783 45.852 45.100 -0.051 0.000 0.769 194 G HN 0.319 nan 8.290 nan 0.000 0.547 195 K N -0.035 120.303 120.400 -0.104 0.000 2.063 195 K HA 0.003 4.324 4.320 0.002 0.000 0.208 195 K C 2.492 178.849 176.600 -0.405 0.000 1.048 195 K CA 0.971 57.175 56.287 -0.139 0.000 0.928 195 K CB -0.258 32.199 32.500 -0.071 0.000 0.713 195 K HN 0.336 nan 8.250 nan 0.000 0.442 196 L N -0.174 120.714 121.223 -0.558 0.000 2.083 196 L HA -0.130 4.211 4.340 0.002 0.000 0.209 196 L C 2.462 179.117 176.870 -0.359 0.000 1.083 196 L CA 1.224 55.555 54.840 -0.848 0.000 0.752 196 L CB -0.518 41.253 42.059 -0.480 0.000 0.899 196 L HN 0.249 nan 8.230 nan 0.000 0.433 197 A N -0.448 122.280 122.820 -0.154 0.000 2.123 197 A HA -0.051 4.270 4.320 0.002 0.000 0.214 197 A C 2.407 180.026 177.584 0.058 0.000 1.152 197 A CA 0.996 53.034 52.037 0.002 0.000 0.728 197 A CB -0.294 18.732 19.000 0.043 0.000 0.814 197 A HN 0.389 nan 8.150 nan 0.000 0.464 198 S N 1.476 117.181 115.700 0.009 0.000 2.378 198 S HA -0.184 4.288 4.470 0.002 0.000 0.229 198 S C -0.344 174.334 174.600 0.129 0.000 1.052 198 S CA 1.966 60.205 58.200 0.065 0.000 1.084 198 S CB -1.817 61.388 63.200 0.008 0.000 0.950 198 S HN 0.476 nan 8.310 nan 0.000 0.440 199 P HA -0.103 nan 4.420 nan 0.000 0.218 199 P C 1.551 179.067 177.300 0.360 0.000 1.150 199 P CA 1.404 64.674 63.100 0.283 0.000 0.841 199 P CB -0.223 31.703 31.700 0.377 0.000 0.784 200 S N -0.665 115.195 115.700 0.267 0.000 2.359 200 S HA -0.194 4.277 4.470 0.002 0.000 0.223 200 S C 1.815 176.565 174.600 0.251 0.000 1.039 200 S CA 1.408 59.754 58.200 0.244 0.000 1.042 200 S CB -1.177 62.147 63.200 0.206 0.000 0.915 200 S HN 0.138 nan 8.310 nan 0.000 0.439 201 I N 1.240 121.966 120.570 0.260 0.000 2.335 201 I HA -0.237 3.934 4.170 0.002 0.000 0.251 201 I C 2.257 178.553 176.117 0.297 0.000 1.129 201 I CA 1.248 62.714 61.300 0.276 0.000 1.402 201 I CB -0.335 37.863 38.000 0.330 0.000 1.069 201 I HN 0.316 nan 8.210 nan 0.000 0.424 202 M N -0.483 119.312 119.600 0.325 0.000 2.388 202 M HA -0.076 4.406 4.480 0.002 0.000 0.265 202 M C 2.357 178.876 176.300 0.365 0.000 1.088 202 M CA 1.734 57.263 55.300 0.381 0.000 1.134 202 M CB -0.481 32.367 32.600 0.412 0.000 1.384 202 M HN 0.418 nan 8.290 nan 0.000 0.447 203 T N -1.619 113.120 114.554 0.310 0.000 3.010 203 T HA 0.194 4.545 4.350 0.002 0.000 0.252 203 T C 1.930 176.714 174.700 0.140 0.000 1.047 203 T CA 0.704 62.893 62.100 0.148 0.000 1.140 203 T CB -0.223 68.713 68.868 0.113 0.000 0.885 203 T HN 0.257 nan 8.240 nan 0.000 0.464 204 A N 2.323 125.286 122.820 0.239 0.000 1.978 204 A HA -0.022 4.299 4.320 0.002 0.000 0.220 204 A C 2.575 180.242 177.584 0.138 0.000 1.170 204 A CA 2.071 54.279 52.037 0.286 0.000 0.636 204 A CB -1.162 17.940 19.000 0.170 0.000 0.810 204 A HN 0.807 nan 8.150 nan 0.000 0.448 205 S N -0.910 114.826 115.700 0.059 0.000 2.603 205 S HA 0.077 4.548 4.470 0.002 0.000 0.229 205 S C 1.148 175.505 174.600 -0.406 0.000 0.972 205 S CA 0.945 59.144 58.200 -0.001 0.000 0.935 205 S CB -0.482 62.896 63.200 0.297 0.000 0.769 205 S HN 0.548 nan 8.310 nan 0.000 0.536 206 M N 0.769 120.053 119.600 -0.526 0.000 2.549 206 M HA 0.430 4.912 4.480 0.002 0.000 0.273 206 M C -1.210 174.668 176.300 -0.702 0.000 1.213 206 M CA -0.035 54.820 55.300 -0.743 0.000 0.976 206 M CB 0.056 32.199 32.600 -0.761 0.000 1.457 206 M HN 0.160 nan 8.290 nan 0.000 0.485 207 F N -0.873 119.103 119.950 0.043 0.000 2.556 207 F HA 0.280 4.808 4.527 0.003 0.000 0.314 207 F C 1.320 177.138 175.800 0.030 0.000 1.106 207 F CA -1.204 56.768 58.000 -0.046 0.000 0.911 207 F CB 1.494 40.282 39.000 -0.352 0.000 1.190 207 F HN 0.023 nan 8.300 nan 0.000 0.448 208 S N 0.801 116.653 115.700 0.254 0.000 2.400 208 S HA -0.247 4.224 4.470 0.002 0.000 0.232 208 S C 1.506 176.190 174.600 0.141 0.000 1.025 208 S CA 1.435 59.752 58.200 0.195 0.000 0.993 208 S CB -0.335 62.806 63.200 -0.098 0.000 0.808 208 S HN 0.746 nan 8.310 nan 0.000 0.478 209 Q N 1.478 121.215 119.800 -0.104 0.000 2.297 209 Q HA 0.049 4.390 4.340 0.002 0.000 0.208 209 Q C 2.211 178.129 176.000 -0.136 0.000 0.981 209 Q CA 1.542 57.240 55.803 -0.175 0.000 0.876 209 Q CB -0.602 27.845 28.738 -0.485 0.000 0.921 209 Q HN 0.648 nan 8.270 nan 0.000 0.446 210 S N -0.799 114.769 115.700 -0.220 0.000 2.522 210 S HA -0.011 4.460 4.470 0.002 0.000 0.227 210 S C -0.346 174.023 174.600 -0.385 0.000 0.986 210 S CA 0.392 58.356 58.200 -0.394 0.000 0.929 210 S CB 0.110 62.913 63.200 -0.662 0.000 0.769 210 S HN 0.355 nan 8.310 nan 0.000 0.529 211 Y N 0.918 121.346 120.300 0.214 0.000 2.495 211 Y HA 0.283 4.835 4.550 0.003 0.000 0.362 211 Y C 1.338 177.372 175.900 0.223 0.000 0.956 211 Y CA -1.194 57.080 58.100 0.290 0.000 1.127 211 Y CB -0.389 38.174 38.460 0.172 0.000 1.173 211 Y HN 0.135 nan 8.280 nan 0.000 0.639 212 S N -2.183 113.658 115.700 0.233 0.000 2.474 212 S HA -0.249 4.223 4.470 0.002 0.000 0.235 212 S C 1.644 176.243 174.600 -0.002 0.000 0.997 212 S CA 1.508 59.778 58.200 0.117 0.000 0.949 212 S CB -0.373 62.867 63.200 0.067 0.000 0.766 212 S HN 0.706 nan 8.310 nan 0.000 0.517 213 H N 0.586 119.545 119.070 -0.185 0.000 2.491 213 H HA 0.151 4.708 4.556 0.002 0.000 0.290 213 H C 0.866 175.677 175.328 -0.862 0.000 1.050 213 H CA 1.173 56.828 56.048 -0.655 0.000 1.309 213 H CB -0.201 28.786 29.762 -1.291 0.000 1.392 213 H HN 0.528 nan 8.280 nan 0.000 0.554 214 F N -1.815 117.778 119.950 -0.593 0.000 2.694 214 F HA 0.263 4.791 4.527 0.002 0.000 0.292 214 F C -0.383 174.817 175.800 -1.000 0.000 1.121 214 F CA -0.294 57.139 58.000 -0.945 0.000 1.352 214 F CB 0.649 38.882 39.000 -1.278 0.000 1.107 214 F HN -0.088 nan 8.300 nan 0.000 0.597 215 F N -1.150 118.815 119.950 0.025 0.000 2.588 215 F HA 0.427 4.955 4.527 0.001 0.000 0.310 215 F C 0.836 176.626 175.800 -0.016 0.000 1.082 215 F CA -1.096 56.912 58.000 0.012 0.000 0.929 215 F CB 1.696 40.726 39.000 0.051 0.000 1.254 215 F HN -0.399 nan 8.300 nan 0.000 0.455 216 S N -0.736 115.073 115.700 0.182 0.000 2.575 216 S HA 0.165 4.636 4.470 0.002 0.000 0.230 216 S C 0.304 174.951 174.600 0.078 0.000 1.062 216 S CA -0.100 58.150 58.200 0.083 0.000 0.913 216 S CB 0.386 63.603 63.200 0.029 0.000 0.837 216 S HN 0.454 nan 8.310 nan 0.000 0.487 217 S N 2.398 118.153 115.700 0.092 0.000 2.718 217 S HA 0.581 5.052 4.470 0.002 0.000 0.300 217 S C -2.781 171.843 174.600 0.041 0.000 1.117 217 S CA -1.234 56.997 58.200 0.051 0.000 1.002 217 S CB 0.469 63.687 63.200 0.030 0.000 1.092 217 S HN 0.029 nan 8.310 nan 0.000 0.542 218 P HA 0.332 nan 4.420 nan 0.000 0.267 218 P C -1.453 175.802 177.300 -0.076 0.000 1.200 218 P CA 0.020 63.109 63.100 -0.018 0.000 0.772 218 P CB 0.283 31.989 31.700 0.010 0.000 0.855 219 A N 2.752 125.475 122.820 -0.163 0.000 2.398 219 A HA 0.450 4.771 4.320 0.002 0.000 0.301 219 A C -0.136 177.377 177.584 -0.117 0.000 1.041 219 A CA -0.788 51.104 52.037 -0.241 0.000 0.711 219 A CB 1.204 19.793 19.000 -0.686 0.000 1.240 219 A HN 0.369 nan 8.150 nan 0.000 0.420 220 R N 0.280 120.723 120.500 -0.094 0.000 2.698 220 R HA 0.136 4.477 4.340 0.002 0.000 0.266 220 R C -0.442 175.765 176.300 -0.154 0.000 1.026 220 R CA 0.413 56.482 56.100 -0.053 0.000 1.102 220 R CB 0.667 30.954 30.300 -0.021 0.000 0.978 220 R HN 0.732 nan 8.270 nan 0.000 0.436 221 C N 5.467 124.610 119.300 -0.262 0.000 2.379 221 C HA 0.433 4.894 4.460 0.002 0.000 0.323 221 C C -0.668 174.060 174.990 -0.438 0.000 1.262 221 C CA -0.950 57.648 59.018 -0.699 0.000 1.581 221 C CB 0.466 27.760 27.740 -0.743 0.000 2.221 221 C HN 0.643 nan 8.230 nan 0.000 0.497 222 L N 8.426 129.310 121.223 -0.565 0.000 2.283 222 L HA 0.623 4.964 4.340 0.002 0.000 0.281 222 L C -0.445 176.197 176.870 -0.380 0.000 1.033 222 L CA 0.101 54.545 54.840 -0.660 0.000 0.848 222 L CB 0.805 42.068 42.059 -1.327 0.000 1.226 222 L HN 0.549 nan 8.230 nan 0.000 0.429 223 V N 5.881 125.643 119.914 -0.254 0.000 2.686 223 V HA 0.410 4.532 4.120 0.002 0.000 0.295 223 V C 0.366 176.365 176.094 -0.158 0.000 1.057 223 V CA -0.552 61.709 62.300 -0.064 0.000 1.012 223 V CB 1.525 33.408 31.823 0.100 0.000 1.006 223 V HN 0.602 nan 8.190 nan 0.000 0.477 224 L N 3.905 125.097 121.223 -0.053 0.000 2.329 224 L HA 0.767 5.108 4.340 0.002 0.000 0.279 224 L C -0.672 176.254 176.870 0.094 0.000 1.014 224 L CA -0.274 54.593 54.840 0.046 0.000 0.814 224 L CB 1.841 43.993 42.059 0.154 0.000 1.257 224 L HN 0.630 nan 8.230 nan 0.000 0.424 225 D N 0.202 120.658 120.400 0.093 0.000 2.728 225 D HA 0.099 4.741 4.640 0.002 0.000 0.249 225 D C -1.271 174.910 176.300 -0.198 0.000 1.225 225 D CA -0.346 53.682 54.000 0.047 0.000 0.748 225 D CB 2.382 43.253 40.800 0.118 0.000 1.326 225 D HN 0.329 nan 8.370 nan 0.000 0.426 226 S N 1.156 116.650 115.700 -0.343 0.000 2.564 226 S HA 0.122 4.594 4.470 0.002 0.000 0.278 226 S C 1.729 176.271 174.600 -0.097 0.000 1.333 226 S CA -0.354 57.439 58.200 -0.678 0.000 1.048 226 S CB 0.377 63.374 63.200 -0.338 0.000 0.900 226 S HN 0.455 nan 8.310 nan 0.000 0.505 227 I N 5.112 125.620 120.570 -0.104 0.000 2.315 227 I HA -0.192 3.979 4.170 0.002 0.000 0.251 227 I C 2.355 178.437 176.117 -0.057 0.000 1.125 227 I CA 1.809 63.078 61.300 -0.052 0.000 1.392 227 I CB -0.296 37.651 38.000 -0.089 0.000 1.065 227 I HN 0.930 nan 8.210 nan 0.000 0.424 228 K N 0.522 120.891 120.400 -0.052 0.000 2.248 228 K HA -0.275 4.046 4.320 0.002 0.000 0.208 228 K C 0.719 177.358 176.600 0.065 0.000 1.044 228 K CA 2.180 58.439 56.287 -0.046 0.000 0.933 228 K CB -0.220 32.250 32.500 -0.051 0.000 0.723 228 K HN 0.488 nan 8.250 nan 0.000 0.475 229 N N -0.147 118.669 118.700 0.194 0.000 2.235 229 N HA 0.029 4.770 4.740 0.002 0.000 0.231 229 N C 0.967 176.702 175.510 0.375 0.000 1.177 229 N CA 0.174 53.467 53.050 0.405 0.000 0.874 229 N CB 0.979 39.743 38.487 0.461 0.000 1.097 229 N HN -0.040 nan 8.380 nan 0.000 0.518 230 V N 1.145 121.141 119.914 0.135 0.000 2.380 230 V HA -0.281 3.840 4.120 0.002 0.000 0.251 230 V C 2.381 178.529 176.094 0.090 0.000 1.063 230 V CA 1.720 63.990 62.300 -0.051 0.000 1.055 230 V CB -0.436 31.134 31.823 -0.423 0.000 0.657 230 V HN 0.352 nan 8.190 nan 0.000 0.455 231 Q N -1.119 118.739 119.800 0.097 0.000 2.084 231 Q HA -0.206 4.135 4.340 0.002 0.000 0.202 231 Q C 2.221 178.169 176.000 -0.087 0.000 0.978 231 Q CA 1.896 57.730 55.803 0.052 0.000 0.844 231 Q CB -0.312 28.521 28.738 0.158 0.000 0.898 231 Q HN 0.650 nan 8.270 nan 0.000 0.426 232 F N 1.265 120.858 119.950 -0.594 0.000 2.126 232 F HA -0.253 4.275 4.527 0.002 0.000 0.299 232 F C 2.113 177.702 175.800 -0.351 0.000 1.096 232 F CA 1.589 59.082 58.000 -0.845 0.000 1.255 232 F CB -0.295 37.899 39.000 -1.344 0.000 0.997 232 F HN 0.185 nan 8.300 nan 0.000 0.479 233 H N -0.970 118.000 119.070 -0.166 0.000 2.423 233 H HA -0.068 4.489 4.556 0.002 0.000 0.297 233 H C 2.358 177.621 175.328 -0.109 0.000 1.075 233 H CA 1.459 57.428 56.048 -0.131 0.000 1.342 233 H CB -0.294 29.549 29.762 0.136 0.000 1.395 233 H HN 0.262 nan 8.280 nan 0.000 0.530 234 S N 0.468 116.188 115.700 0.033 0.000 2.423 234 S HA -0.045 4.426 4.470 0.002 0.000 0.231 234 S C 2.323 176.898 174.600 -0.042 0.000 1.014 234 S CA 0.430 58.636 58.200 0.010 0.000 0.965 234 S CB 0.012 63.219 63.200 0.013 0.000 0.785 234 S HN 0.310 nan 8.310 nan 0.000 0.495 235 I N 1.462 121.961 120.570 -0.118 0.000 2.163 235 I HA -0.162 4.009 4.170 0.002 0.000 0.240 235 I C 2.082 178.124 176.117 -0.126 0.000 1.081 235 I CA 1.298 62.527 61.300 -0.117 0.000 1.353 235 I CB -0.500 37.412 38.000 -0.146 0.000 1.054 235 I HN 0.248 nan 8.210 nan 0.000 0.407 236 I N 0.960 121.379 120.570 -0.252 0.000 2.248 236 I HA -0.332 3.839 4.170 0.002 0.000 0.248 236 I C 2.040 178.186 176.117 0.048 0.000 1.107 236 I CA 1.422 62.639 61.300 -0.139 0.000 1.373 236 I CB -0.536 37.287 38.000 -0.296 0.000 1.055 236 I HN 0.241 nan 8.210 nan 0.000 0.418 237 D N 0.517 120.935 120.400 0.030 0.000 2.123 237 D HA -0.218 4.424 4.640 0.002 0.000 0.196 237 D C 2.254 178.586 176.300 0.053 0.000 0.992 237 D CA 1.261 55.304 54.000 0.071 0.000 0.833 237 D CB -0.221 40.612 40.800 0.055 0.000 0.954 237 D HN 0.383 nan 8.370 nan 0.000 0.455 238 Q N -0.400 119.413 119.800 0.021 0.000 2.167 238 Q HA -0.026 4.315 4.340 0.002 0.000 0.202 238 Q C 2.278 178.274 176.000 -0.007 0.000 0.970 238 Q CA 0.593 56.399 55.803 0.005 0.000 0.855 238 Q CB 0.085 28.823 28.738 -0.000 0.000 0.911 238 Q HN 0.355 nan 8.270 nan 0.000 0.438 239 I N 0.142 120.717 120.570 0.008 0.000 2.163 239 I HA -0.271 3.900 4.170 0.002 0.000 0.240 239 I C 2.390 178.459 176.117 -0.080 0.000 1.081 239 I CA 0.884 62.172 61.300 -0.019 0.000 1.353 239 I CB -0.485 37.541 38.000 0.042 0.000 1.054 239 I HN 0.167 nan 8.210 nan 0.000 0.407 240 A N 1.139 123.980 122.820 0.036 0.000 1.903 240 A HA -0.318 4.003 4.320 0.002 0.000 0.219 240 A C 2.446 179.981 177.584 -0.082 0.000 1.191 240 A CA 3.141 55.184 52.037 0.010 0.000 0.638 240 A CB -1.483 17.679 19.000 0.271 0.000 0.823 240 A HN 0.567 nan 8.150 nan 0.000 0.451 241 T N -2.069 112.462 114.554 -0.039 0.000 2.737 241 T HA -0.154 4.197 4.350 0.002 0.000 0.265 241 T C 1.837 176.469 174.700 -0.113 0.000 1.038 241 T CA 2.101 64.167 62.100 -0.056 0.000 1.144 241 T CB -1.506 67.348 68.868 -0.024 0.000 0.866 241 T HN 0.722 nan 8.240 nan 0.000 0.434 242 T N -0.158 114.322 114.554 -0.123 0.000 3.163 242 T HA 0.215 4.566 4.350 0.002 0.000 0.260 242 T C 1.525 176.081 174.700 -0.241 0.000 1.156 242 T CA 0.377 62.391 62.100 -0.143 0.000 1.072 242 T CB -0.520 68.287 68.868 -0.102 0.000 0.937 242 T HN 0.404 nan 8.240 nan 0.000 0.528 243 L N -0.080 120.912 121.223 -0.384 0.000 2.858 243 L HA 0.340 4.682 4.340 0.002 0.000 0.251 243 L C 0.311 176.787 176.870 -0.656 0.000 1.149 243 L CA -0.272 54.167 54.840 -0.668 0.000 0.955 243 L CB -0.066 41.262 42.059 -1.219 0.000 1.289 243 L HN 0.153 nan 8.230 nan 0.000 0.542 244 N N -0.479 118.010 118.700 -0.351 0.000 2.741 244 N HA -0.195 4.546 4.740 0.002 0.000 0.251 244 N C -0.236 175.262 175.510 -0.021 0.000 1.112 244 N CA 0.904 53.858 53.050 -0.160 0.000 0.750 244 N CB -1.262 37.161 38.487 -0.107 0.000 1.119 244 N HN 0.120 nan 8.380 nan 0.000 0.561 245 F N 0.886 120.730 119.950 -0.177 0.000 2.368 245 F HA 0.463 4.990 4.527 0.001 0.000 0.308 245 F C 1.685 177.474 175.800 -0.018 0.000 1.198 245 F CA -1.186 56.703 58.000 -0.185 0.000 1.130 245 F CB 0.275 38.906 39.000 -0.616 0.000 1.300 245 F HN -0.175 nan 8.300 nan 0.000 0.537 246 I N 1.085 121.844 120.570 0.315 0.000 2.371 246 I HA 0.131 4.302 4.170 0.002 0.000 0.290 246 I C 0.000 176.302 176.117 0.308 0.000 1.028 246 I CA -0.566 60.874 61.300 0.233 0.000 1.345 246 I CB 0.493 38.584 38.000 0.152 0.000 1.407 246 I HN 0.370 nan 8.210 nan 0.000 0.501 247 Q N 7.305 127.227 119.800 0.204 0.000 2.255 247 Q HA 0.109 4.450 4.340 0.002 0.000 0.280 247 Q C -2.200 173.860 176.000 0.100 0.000 1.068 247 Q CA -1.476 54.431 55.803 0.173 0.000 0.911 247 Q CB 0.081 28.883 28.738 0.108 0.000 1.157 247 Q HN 0.321 nan 8.270 nan 0.000 0.380 248 P HA -0.039 nan 4.420 nan 0.000 0.271 248 P C -0.484 176.783 177.300 -0.054 0.000 1.220 248 P CA -0.136 62.929 63.100 -0.059 0.000 0.768 248 P CB 0.665 32.285 31.700 -0.134 0.000 0.848 249 T N 0.793 115.295 114.554 -0.088 0.000 2.907 249 T HA 0.410 4.761 4.350 0.002 0.000 0.298 249 T C -0.239 174.314 174.700 -0.245 0.000 1.017 249 T CA -0.312 61.716 62.100 -0.120 0.000 1.118 249 T CB 0.039 68.853 68.868 -0.090 0.000 0.948 249 T HN 0.083 nan 8.240 nan 0.000 0.531 250 V N 4.585 124.326 119.914 -0.288 0.000 2.686 250 V HA 0.478 4.600 4.120 0.002 0.000 0.306 250 V C -0.318 175.417 176.094 -0.597 0.000 1.065 250 V CA -0.982 60.992 62.300 -0.545 0.000 0.894 250 V CB 1.809 33.135 31.823 -0.829 0.000 1.004 250 V HN 0.905 nan 8.190 nan 0.000 0.424 251 L N 4.442 125.339 121.223 -0.544 0.000 2.313 251 L HA 0.648 4.989 4.340 0.002 0.000 0.283 251 L C -1.180 175.560 176.870 -0.217 0.000 1.013 251 L CA -0.249 54.440 54.840 -0.252 0.000 0.816 251 L CB 1.634 43.655 42.059 -0.063 0.000 1.236 251 L HN 0.469 nan 8.230 nan 0.000 0.419 252 F N 0.793 120.834 119.950 0.152 0.000 2.443 252 F HA 0.409 4.937 4.527 0.002 0.000 0.335 252 F C 0.420 176.138 175.800 -0.138 0.000 1.104 252 F CA -0.732 57.255 58.000 -0.022 0.000 1.013 252 F CB 1.191 40.127 39.000 -0.107 0.000 1.136 252 F HN 0.489 nan 8.300 nan 0.000 0.470 253 H N -0.285 118.634 119.070 -0.251 0.000 2.567 253 H HA 0.758 5.316 4.556 0.002 0.000 0.345 253 H C -0.250 174.839 175.328 -0.398 0.000 1.169 253 H CA -1.208 54.425 56.048 -0.692 0.000 1.227 253 H CB 0.283 29.231 29.762 -1.357 0.000 1.607 253 H HN 0.676 nan 8.280 nan 0.000 0.534 254 K N 2.523 122.759 120.400 -0.273 0.000 2.380 254 K HA 0.189 4.511 4.320 0.002 0.000 0.267 254 K C 0.401 177.025 176.600 0.040 0.000 0.990 254 K CA -0.366 55.772 56.287 -0.248 0.000 0.946 254 K CB -0.237 32.035 32.500 -0.379 0.000 0.937 254 K HN 0.673 nan 8.250 nan 0.000 0.491 255 M N 1.635 121.327 119.600 0.153 0.000 2.248 255 M HA 0.082 4.563 4.480 0.002 0.000 0.345 255 M C -0.166 176.184 176.300 0.083 0.000 1.243 255 M CA -0.340 55.053 55.300 0.154 0.000 1.090 255 M CB 0.423 33.146 32.600 0.205 0.000 1.683 255 M HN 0.342 nan 8.290 nan 0.000 0.450 256 V N 7.204 127.156 119.914 0.064 0.000 2.385 256 V HA 0.248 4.369 4.120 0.002 0.000 0.269 256 V C -1.651 174.487 176.094 0.074 0.000 1.043 256 V CA -1.274 61.043 62.300 0.027 0.000 0.906 256 V CB 0.839 32.694 31.823 0.053 0.000 0.995 256 V HN 0.701 nan 8.190 nan 0.000 0.467 257 P HA 0.300 nan 4.420 nan 0.000 0.278 257 P C -0.298 177.019 177.300 0.028 0.000 1.238 257 P CA -0.395 62.726 63.100 0.035 0.000 0.794 257 P CB 1.095 32.797 31.700 0.003 0.000 0.955 258 L N 2.087 123.314 121.223 0.008 0.000 2.476 258 L HA 0.107 4.449 4.340 0.002 0.000 0.255 258 L C 2.115 178.991 176.870 0.010 0.000 1.218 258 L CA -0.502 54.346 54.840 0.012 0.000 0.819 258 L CB -0.099 41.962 42.059 0.002 0.000 1.119 258 L HN 0.330 nan 8.230 nan 0.000 0.485 259 L N 0.299 121.540 121.223 0.030 0.000 2.549 259 L HA -0.085 4.256 4.340 0.002 0.000 0.229 259 L C 1.769 178.698 176.870 0.098 0.000 1.158 259 L CA 0.411 55.285 54.840 0.056 0.000 0.842 259 L CB -0.258 41.831 42.059 0.049 0.000 0.952 259 L HN 0.636 nan 8.230 nan 0.000 0.452 260 S N -0.329 115.405 115.700 0.056 0.000 2.593 260 S HA 0.331 4.803 4.470 0.002 0.000 0.217 260 S C 0.877 175.428 174.600 -0.082 0.000 0.966 260 S CA 0.427 58.671 58.200 0.073 0.000 0.914 260 S CB 0.240 63.447 63.200 0.011 0.000 0.776 260 S HN 0.566 nan 8.310 nan 0.000 0.523 261 G N 0.164 108.860 108.800 -0.173 0.000 2.895 261 G HA2 0.065 4.026 3.960 0.002 0.000 0.686 261 G HA3 0.065 4.026 3.960 0.002 0.000 0.686 261 G C 0.053 174.775 174.900 -0.296 0.000 1.108 261 G CA -0.665 44.198 45.100 -0.395 0.000 0.761 261 G HN 0.728 nan 8.290 nan 0.000 0.611 262 V N -0.111 119.644 119.914 -0.264 0.000 0.476 262 V HA -0.353 3.769 4.120 0.002 0.000 0.092 262 V C 2.519 178.397 176.094 -0.360 0.000 2.421 262 V CA 3.210 65.367 62.300 -0.239 0.000 3.656 262 V CB -1.812 29.862 31.823 -0.247 0.000 0.936 262 V HN 2.686 nan 8.190 nan 0.000 0.982 263 T N -2.260 111.990 114.554 -0.506 0.000 3.054 263 T HA 0.313 4.664 4.350 0.002 0.000 0.255 263 T C 0.228 174.264 174.700 -1.106 0.000 1.035 263 T CA 0.439 62.106 62.100 -0.722 0.000 0.941 263 T CB 0.051 68.643 68.868 -0.460 0.000 1.026 263 T HN 0.575 nan 8.240 nan 0.000 0.533 264 K N 1.018 120.900 120.400 -0.863 0.000 2.265 264 K HA 0.481 4.803 4.320 0.002 0.000 0.267 264 K C -1.107 175.159 176.600 -0.557 0.000 0.994 264 K CA -0.725 55.178 56.287 -0.641 0.000 0.860 264 K CB 1.047 33.370 32.500 -0.295 0.000 1.099 264 K HN 0.087 nan 8.250 nan 0.000 0.448 265 F N 0.866 120.789 119.950 -0.044 0.000 2.735 265 F HA 0.149 4.678 4.527 0.002 0.000 0.304 265 F C 0.352 176.149 175.800 -0.004 0.000 1.119 265 F CA -0.854 57.127 58.000 -0.032 0.000 1.280 265 F CB 0.017 38.992 39.000 -0.042 0.000 0.994 265 F HN 0.427 nan 8.300 nan 0.000 0.520 266 D N 0.664 121.136 120.400 0.119 0.000 2.273 266 D HA -0.001 4.640 4.640 0.002 0.000 0.247 266 D C 0.361 176.710 176.300 0.082 0.000 1.313 266 D CA 0.065 54.117 54.000 0.086 0.000 0.974 266 D CB 0.932 41.760 40.800 0.046 0.000 1.157 266 D HN 0.083 nan 8.370 nan 0.000 0.533 267 I N 1.011 121.618 120.570 0.061 0.000 2.315 267 I HA 0.183 4.354 4.170 0.002 0.000 0.291 267 I C -2.302 173.854 176.117 0.066 0.000 1.006 267 I CA -2.162 59.173 61.300 0.060 0.000 1.265 267 I CB 1.254 39.282 38.000 0.047 0.000 1.387 267 I HN -0.018 nan 8.210 nan 0.000 0.475 268 P HA 0.046 nan 4.420 nan 0.000 0.262 268 P C -0.965 176.379 177.300 0.073 0.000 1.182 268 P CA 0.160 63.302 63.100 0.070 0.000 0.761 268 P CB 0.586 32.328 31.700 0.070 0.000 0.795 269 S N 0.997 116.746 115.700 0.081 0.000 2.776 269 S HA 0.327 4.799 4.470 0.002 0.000 0.292 269 S C 0.797 175.451 174.600 0.090 0.000 1.187 269 S CA -0.473 57.784 58.200 0.096 0.000 0.834 269 S CB 1.134 64.409 63.200 0.126 0.000 1.199 269 S HN 0.256 nan 8.310 nan 0.000 0.514 270 D N 0.038 120.490 120.400 0.087 0.000 2.149 270 D HA -0.147 4.495 4.640 0.002 0.000 0.198 270 D C 1.646 177.936 176.300 -0.016 0.000 0.990 270 D CA 1.842 55.852 54.000 0.017 0.000 0.839 270 D CB -0.387 40.400 40.800 -0.022 0.000 0.948 270 D HN 0.624 nan 8.370 nan 0.000 0.460 271 H N -0.458 118.624 119.070 0.021 0.000 2.387 271 H HA -0.068 4.489 4.556 0.002 0.000 0.299 271 H C 1.603 176.943 175.328 0.019 0.000 1.099 271 H CA 1.442 57.502 56.048 0.019 0.000 1.315 271 H CB 0.149 29.923 29.762 0.021 0.000 1.380 271 H HN 0.267 nan 8.280 nan 0.000 0.513 272 N N 0.335 119.118 118.700 0.137 0.000 2.368 272 N HA -0.052 4.689 4.740 0.002 0.000 0.178 272 N C 1.122 176.663 175.510 0.051 0.000 1.021 272 N CA 0.671 53.771 53.050 0.084 0.000 0.875 272 N CB 0.329 38.860 38.487 0.074 0.000 1.020 272 N HN 0.208 nan 8.380 nan 0.000 0.433 273 S N -0.289 115.434 115.700 0.040 0.000 2.704 273 S HA 0.580 5.051 4.470 0.002 0.000 0.296 273 S C -0.496 174.101 174.600 -0.004 0.000 1.138 273 S CA -0.928 57.282 58.200 0.016 0.000 0.875 273 S CB 1.192 64.405 63.200 0.022 0.000 1.151 273 S HN 0.015 nan 8.310 nan 0.000 0.500 274 I N 1.774 122.326 120.570 -0.031 0.000 2.575 274 I HA 0.205 4.377 4.170 0.002 0.000 0.285 274 I C -0.733 175.364 176.117 -0.034 0.000 1.085 274 I CA -0.671 60.602 61.300 -0.045 0.000 1.403 274 I CB 0.440 38.386 38.000 -0.090 0.000 1.409 274 I HN 0.410 nan 8.210 nan 0.000 0.557 275 L N 6.155 127.369 121.223 -0.014 0.000 2.322 275 L HA 0.290 4.632 4.340 0.002 0.000 0.279 275 L C 0.848 177.729 176.870 0.017 0.000 1.036 275 L CA -0.162 54.677 54.840 -0.001 0.000 0.807 275 L CB 1.324 43.394 42.059 0.018 0.000 1.226 275 L HN 0.543 nan 8.230 nan 0.000 0.433 276 L N 1.001 122.236 121.223 0.019 0.000 2.549 276 L HA -0.122 4.219 4.340 0.002 0.000 0.230 276 L C 1.597 178.620 176.870 0.255 0.000 1.162 276 L CA 0.914 55.808 54.840 0.091 0.000 0.834 276 L CB -0.376 41.725 42.059 0.070 0.000 0.947 276 L HN 0.864 nan 8.230 nan 0.000 0.452 277 S N -3.187 112.638 115.700 0.209 0.000 2.597 277 S HA 0.110 4.582 4.470 0.002 0.000 0.224 277 S C 0.339 175.006 174.600 0.112 0.000 0.955 277 S CA -0.659 57.670 58.200 0.215 0.000 0.933 277 S CB -0.178 63.152 63.200 0.216 0.000 0.788 277 S HN 0.138 nan 8.310 nan 0.000 0.488 278 D N 2.780 123.228 120.400 0.080 0.000 2.264 278 D HA 0.356 4.997 4.640 0.002 0.000 0.249 278 D C 0.094 176.414 176.300 0.034 0.000 1.070 278 D CA -0.275 53.750 54.000 0.042 0.000 0.912 278 D CB 0.617 41.429 40.800 0.019 0.000 1.193 278 D HN 0.138 nan 8.370 nan 0.000 0.427 279 N N 0.020 118.731 118.700 0.018 0.000 2.267 279 N HA 0.021 4.762 4.740 0.002 0.000 0.226 279 N C 0.932 176.446 175.510 0.006 0.000 1.314 279 N CA -0.015 53.041 53.050 0.009 0.000 0.887 279 N CB 0.378 38.866 38.487 0.002 0.000 1.120 279 N HN 0.439 nan 8.380 nan 0.000 0.440 280 A N 1.730 124.551 122.820 0.002 0.000 1.865 280 A HA -0.240 4.082 4.320 0.002 0.000 0.217 280 A C 1.802 179.384 177.584 -0.004 0.000 1.191 280 A CA 2.132 54.169 52.037 0.000 0.000 0.623 280 A CB -0.559 18.440 19.000 -0.002 0.000 0.826 280 A HN 0.820 nan 8.150 nan 0.000 0.444 281 K N -0.436 119.961 120.400 -0.005 0.000 2.097 281 K HA -0.174 4.147 4.320 0.002 0.000 0.206 281 K C 2.034 178.627 176.600 -0.010 0.000 1.049 281 K CA 1.553 57.835 56.287 -0.008 0.000 0.933 281 K CB -0.366 32.129 32.500 -0.008 0.000 0.717 281 K HN 0.585 nan 8.250 nan 0.000 0.442 282 Q N 1.062 120.856 119.800 -0.009 0.000 2.079 282 Q HA -0.093 4.248 4.340 0.002 0.000 0.200 282 Q C 2.319 178.309 176.000 -0.017 0.000 0.974 282 Q CA 1.503 57.298 55.803 -0.013 0.000 0.840 282 Q CB -0.153 28.579 28.738 -0.010 0.000 0.898 282 Q HN 0.158 nan 8.270 nan 0.000 0.430 283 V N 1.210 121.116 119.914 -0.014 0.000 2.261 283 V HA -0.292 3.829 4.120 0.002 0.000 0.246 283 V C 2.212 178.292 176.094 -0.023 0.000 1.047 283 V CA 2.130 64.417 62.300 -0.021 0.000 1.015 283 V CB -0.624 31.189 31.823 -0.016 0.000 0.642 283 V HN 0.431 nan 8.190 nan 0.000 0.446 284 E N 0.222 120.411 120.200 -0.018 0.000 2.070 284 E HA -0.308 4.043 4.350 0.002 0.000 0.197 284 E C 2.525 179.114 176.600 -0.019 0.000 1.004 284 E CA 1.573 57.962 56.400 -0.018 0.000 0.805 284 E CB -0.187 29.505 29.700 -0.014 0.000 0.744 284 E HN 0.342 nan 8.360 nan 0.000 0.451 285 R N 1.108 121.597 120.500 -0.018 0.000 2.083 285 R HA -0.174 4.168 4.340 0.002 0.000 0.237 285 R C 2.086 178.375 176.300 -0.020 0.000 1.137 285 R CA 1.920 58.009 56.100 -0.019 0.000 0.951 285 R CB -0.242 30.046 30.300 -0.020 0.000 0.851 285 R HN 0.137 nan 8.270 nan 0.000 0.434 286 K N 0.095 120.482 120.400 -0.022 0.000 2.026 286 K HA -0.098 4.224 4.320 0.002 0.000 0.208 286 K C 2.198 178.789 176.600 -0.014 0.000 1.048 286 K CA 1.402 57.678 56.287 -0.019 0.000 0.929 286 K CB -0.172 32.314 32.500 -0.024 0.000 0.713 286 K HN 0.161 nan 8.250 nan 0.000 0.439 287 I N 2.034 122.591 120.570 -0.021 0.000 2.179 287 I HA -0.265 3.907 4.170 0.002 0.000 0.242 287 I C 1.808 177.917 176.117 -0.014 0.000 1.088 287 I CA 1.494 62.782 61.300 -0.019 0.000 1.357 287 I CB -1.085 36.897 38.000 -0.029 0.000 1.051 287 I HN 0.226 nan 8.210 nan 0.000 0.409 288 N N 0.858 119.547 118.700 -0.017 0.000 2.171 288 N HA -0.113 4.628 4.740 0.002 0.000 0.184 288 N C 1.858 177.356 175.510 -0.019 0.000 1.021 288 N CA 1.220 54.259 53.050 -0.018 0.000 0.854 288 N CB -0.003 38.474 38.487 -0.018 0.000 0.994 288 N HN 0.405 nan 8.380 nan 0.000 0.426 289 K N -0.410 119.980 120.400 -0.017 0.000 2.214 289 K HA 0.228 4.549 4.320 0.002 0.000 0.201 289 K C 1.453 178.045 176.600 -0.014 0.000 1.049 289 K CA 0.109 56.385 56.287 -0.019 0.000 0.978 289 K CB 0.419 32.908 32.500 -0.017 0.000 0.842 289 K HN -0.040 nan 8.250 nan 0.000 0.474 290 L N 0.754 121.975 121.223 -0.004 0.000 2.354 290 L HA 0.220 4.561 4.340 0.002 0.000 0.212 290 L C 0.716 177.607 176.870 0.034 0.000 1.091 290 L CA 0.422 55.270 54.840 0.014 0.000 0.828 290 L CB -0.573 41.496 42.059 0.016 0.000 0.973 290 L HN -0.016 nan 8.230 nan 0.000 0.461 291 A N 0.431 123.268 122.820 0.029 0.000 2.438 291 A HA 0.039 4.360 4.320 0.002 0.000 0.280 291 A C -0.161 177.480 177.584 0.095 0.000 1.160 291 A CA -0.310 51.765 52.037 0.063 0.000 0.821 291 A CB -0.807 18.215 19.000 0.037 0.000 1.101 291 A HN 0.151 nan 8.150 nan 0.000 0.515 292 F N 3.359 123.311 119.950 0.002 0.000 2.635 292 F HA 0.170 4.698 4.527 0.002 0.000 0.379 292 F C 1.027 176.843 175.800 0.027 0.000 1.094 292 F CA 1.579 59.585 58.000 0.010 0.000 1.300 292 F CB 0.595 39.595 39.000 0.000 0.000 1.035 292 F HN 0.501 nan 8.300 nan 0.000 0.581 293 S N 3.195 118.836 115.700 -0.099 0.000 2.549 293 S HA 0.615 5.086 4.470 0.002 0.000 0.297 293 S C 0.611 175.337 174.600 0.210 0.000 1.115 293 S CA -0.151 58.095 58.200 0.076 0.000 1.059 293 S CB 1.376 64.569 63.200 -0.012 0.000 1.046 293 S HN 0.914 nan 8.310 nan 0.000 0.506 294 G N 2.313 111.306 108.800 0.322 0.000 3.393 294 G HA2 0.430 4.392 3.960 0.002 0.000 0.255 294 G HA3 0.430 4.392 3.960 0.002 0.000 0.255 294 G C 0.572 175.612 174.900 0.232 0.000 1.097 294 G CA 0.013 45.303 45.100 0.316 0.000 0.780 294 G HN 0.894 nan 8.290 nan 0.000 0.540 295 G N 0.139 109.100 108.800 0.268 0.000 2.588 295 G HA2 0.474 4.435 3.960 0.002 0.000 0.278 295 G HA3 0.474 4.435 3.960 0.002 0.000 0.278 295 G C 0.201 175.191 174.900 0.149 0.000 1.307 295 G CA -0.629 44.620 45.100 0.249 0.000 1.016 295 G HN 0.147 nan 8.290 nan 0.000 0.503 296 R N -0.988 119.640 120.500 0.213 0.000 2.603 296 R HA 0.327 4.668 4.340 0.002 0.000 0.231 296 R C 0.717 177.054 176.300 0.061 0.000 1.263 296 R CA -0.825 55.329 56.100 0.090 0.000 1.102 296 R CB -0.120 30.215 30.300 0.059 0.000 1.527 296 R HN 0.511 nan 8.270 nan 0.000 0.554 297 N N 0.494 119.209 118.700 0.026 0.000 2.288 297 N HA -0.045 4.696 4.740 0.002 0.000 0.199 297 N C -0.263 175.249 175.510 0.003 0.000 1.043 297 N CA 1.211 54.264 53.050 0.005 0.000 0.947 297 N CB -0.809 37.676 38.487 -0.003 0.000 1.140 297 N HN 0.623 nan 8.380 nan 0.000 0.490 298 T N 0.045 114.601 114.554 0.004 0.000 2.822 298 T HA -0.014 4.338 4.350 0.002 0.000 0.288 298 T C 1.170 175.880 174.700 0.017 0.000 0.991 298 T CA 0.231 62.333 62.100 0.003 0.000 1.176 298 T CB 0.306 69.175 68.868 0.002 0.000 0.951 298 T HN 0.434 nan 8.240 nan 0.000 0.526 299 T N -0.042 114.512 114.554 0.001 0.000 3.051 299 T HA -0.083 4.269 4.350 0.002 0.000 0.269 299 T C 1.448 176.169 174.700 0.035 0.000 1.127 299 T CA 0.417 62.517 62.100 0.000 0.000 1.107 299 T CB -0.140 68.700 68.868 -0.047 0.000 0.898 299 T HN 0.641 nan 8.240 nan 0.000 0.517 300 E N 1.790 122.003 120.200 0.021 0.000 2.028 300 E HA -0.046 4.306 4.350 0.002 0.000 0.190 300 E C 2.695 179.307 176.600 0.021 0.000 0.984 300 E CA 1.627 58.037 56.400 0.017 0.000 0.800 300 E CB -1.054 28.648 29.700 0.003 0.000 0.758 300 E HN 0.841 nan 8.360 nan 0.000 0.448 301 E N 1.452 121.663 120.200 0.018 0.000 2.130 301 E HA -0.272 4.080 4.350 0.002 0.000 0.196 301 E C 1.873 178.468 176.600 -0.008 0.000 0.998 301 E CA 1.922 58.321 56.400 -0.001 0.000 0.806 301 E CB -1.246 28.452 29.700 -0.003 0.000 0.738 301 E HN 0.546 nan 8.360 nan 0.000 0.459 302 H N 0.080 119.109 119.070 -0.069 0.000 2.319 302 H HA -0.054 4.504 4.556 0.002 0.000 0.299 302 H C 2.580 177.847 175.328 -0.103 0.000 1.092 302 H CA 3.586 59.574 56.048 -0.100 0.000 1.302 302 H CB -0.063 29.645 29.762 -0.090 0.000 1.373 302 H HN 0.497 nan 8.280 nan 0.000 0.497 303 K N 0.423 120.863 120.400 0.067 0.000 2.001 303 K HA 0.072 4.393 4.320 0.002 0.000 0.208 303 K C 1.940 178.513 176.600 -0.045 0.000 1.048 303 K CA 1.754 58.049 56.287 0.013 0.000 0.932 303 K CB -1.125 31.390 32.500 0.026 0.000 0.715 303 K HN 0.529 nan 8.250 nan 0.000 0.437 304 K N 0.304 120.680 120.400 -0.040 0.000 3.141 304 K HA 0.701 5.022 4.320 0.002 0.000 0.248 304 K C 0.835 177.395 176.600 -0.066 0.000 1.282 304 K CA 0.570 56.829 56.287 -0.047 0.000 1.251 304 K CB -1.010 31.473 32.500 -0.029 0.000 1.533 304 K HN 1.330 nan 8.250 nan 0.000 0.409 305 L N -3.111 118.049 121.223 -0.105 0.000 2.683 305 L HA 0.575 4.916 4.340 0.002 0.000 0.312 305 L C 1.382 178.137 176.870 -0.191 0.000 1.110 305 L CA 0.706 55.473 54.840 -0.121 0.000 1.560 305 L CB -0.967 41.032 42.059 -0.100 0.000 2.641 305 L HN 1.693 nan 8.230 nan 0.000 0.526 306 G N -1.388 107.236 108.800 -0.294 0.000 2.408 306 G HA2 0.564 4.525 3.960 0.002 0.000 0.204 306 G HA3 0.564 4.525 3.960 0.002 0.000 0.204 306 G C 0.549 174.995 174.900 -0.756 0.000 1.186 306 G CA 0.630 45.473 45.100 -0.428 0.000 1.139 306 G HN 2.539 nan 8.290 nan 0.000 0.563 307 G N -0.979 107.392 108.800 -0.714 0.000 2.733 307 G HA2 0.644 4.605 3.960 0.002 0.000 0.297 307 G HA3 0.644 4.605 3.960 0.002 0.000 0.297 307 G C -1.047 173.590 174.900 -0.438 0.000 1.422 307 G CA -0.234 44.328 45.100 -0.896 0.000 0.942 307 G HN 0.621 nan 8.290 nan 0.000 0.510 308 Q N 1.315 121.023 119.800 -0.154 0.000 2.466 308 Q HA 0.262 4.603 4.340 0.002 0.000 0.242 308 Q C 0.587 176.649 176.000 0.103 0.000 1.046 308 Q CA -0.797 54.995 55.803 -0.019 0.000 0.841 308 Q CB 1.258 29.996 28.738 -0.001 0.000 1.193 308 Q HN 0.626 nan 8.270 nan 0.000 0.508 309 C N 1.345 120.653 119.300 0.014 0.000 2.455 309 C HA -0.172 4.290 4.460 0.002 0.000 0.281 309 C C 1.879 176.921 174.990 0.086 0.000 1.237 309 C CA 0.792 59.761 59.018 -0.082 0.000 1.726 309 C CB -0.466 26.949 27.740 -0.543 0.000 2.068 309 C HN 1.019 nan 8.230 nan 0.000 0.466 310 D N 0.623 121.056 120.400 0.055 0.000 3.447 310 D HA -0.272 4.369 4.640 0.002 0.000 0.488 310 D C 0.867 177.192 176.300 0.042 0.000 0.709 310 D CA 2.947 56.973 54.000 0.043 0.000 1.484 310 D CB -0.854 39.953 40.800 0.013 0.000 0.486 310 D HN 0.591 nan 8.370 nan 0.000 0.406 311 I N -0.862 119.739 120.570 0.052 0.000 4.139 311 I HA 0.156 4.327 4.170 0.002 0.000 0.335 311 I C 0.395 176.574 176.117 0.103 0.000 1.327 311 I CA -0.291 61.011 61.300 0.003 0.000 1.112 311 I CB 0.208 38.173 38.000 -0.057 0.000 1.058 311 I HN 0.027 nan 8.210 nan 0.000 0.396 312 D N 2.500 123.020 120.400 0.199 0.000 2.348 312 D HA 0.049 4.690 4.640 0.002 0.000 0.259 312 D C 1.285 177.702 176.300 0.195 0.000 1.296 312 D CA 0.251 54.401 54.000 0.249 0.000 0.931 312 D CB 1.497 42.435 40.800 0.231 0.000 1.067 312 D HN -0.079 nan 8.370 nan 0.000 0.503 313 V N 3.736 123.754 119.914 0.173 0.000 2.332 313 V HA -0.278 3.843 4.120 0.002 0.000 0.248 313 V C 2.457 178.596 176.094 0.074 0.000 1.055 313 V CA 1.829 64.190 62.300 0.102 0.000 1.038 313 V CB -0.443 31.442 31.823 0.102 0.000 0.651 313 V HN 0.534 nan 8.190 nan 0.000 0.450 314 S N -0.183 115.562 115.700 0.075 0.000 2.370 314 S HA -0.239 4.232 4.470 0.002 0.000 0.226 314 S C 1.756 176.360 174.600 0.006 0.000 1.033 314 S CA 2.103 60.316 58.200 0.021 0.000 1.011 314 S CB -0.513 62.690 63.200 0.004 0.000 0.852 314 S HN 0.633 nan 8.310 nan 0.000 0.457 315 F N 2.645 122.532 119.950 -0.104 0.000 2.084 315 F HA -0.103 4.425 4.527 0.002 0.000 0.296 315 F C 2.505 178.264 175.800 -0.067 0.000 1.111 315 F CA 1.326 59.255 58.000 -0.120 0.000 1.224 315 F CB -0.545 38.362 39.000 -0.155 0.000 0.991 315 F HN 0.011 nan 8.300 nan 0.000 0.471 316 Q N 0.972 120.749 119.800 -0.037 0.000 2.062 316 Q HA -0.247 4.094 4.340 0.002 0.000 0.209 316 Q C 2.486 178.345 176.000 -0.236 0.000 0.996 316 Q CA 2.355 58.075 55.803 -0.139 0.000 0.859 316 Q CB -1.161 27.583 28.738 0.009 0.000 0.920 316 Q HN 0.519 nan 8.270 nan 0.000 0.415 317 L N 0.249 121.403 121.223 -0.115 0.000 2.012 317 L HA -0.204 4.138 4.340 0.002 0.000 0.210 317 L C 2.455 179.274 176.870 -0.084 0.000 1.073 317 L CA 0.821 55.652 54.840 -0.015 0.000 0.748 317 L CB -0.641 41.422 42.059 0.007 0.000 0.891 317 L HN 0.266 nan 8.230 nan 0.000 0.431 318 L N 0.557 121.647 121.223 -0.222 0.000 2.042 318 L HA -0.258 4.083 4.340 0.002 0.000 0.210 318 L C 2.147 178.802 176.870 -0.359 0.000 1.076 318 L CA 2.194 56.874 54.840 -0.267 0.000 0.749 318 L CB -0.982 40.910 42.059 -0.278 0.000 0.893 318 L HN 0.408 nan 8.230 nan 0.000 0.432 319 N N -0.082 118.269 118.700 -0.580 0.000 2.453 319 N HA -0.121 4.621 4.740 0.002 0.000 0.183 319 N C 1.722 177.019 175.510 -0.356 0.000 1.041 319 N CA 0.968 53.704 53.050 -0.524 0.000 0.900 319 N CB -0.044 38.025 38.487 -0.696 0.000 0.961 319 N HN 0.469 nan 8.380 nan 0.000 0.443 320 I N -1.471 118.847 120.570 -0.421 0.000 2.429 320 I HA -0.062 4.110 4.170 0.002 0.000 0.247 320 I C 0.628 176.391 176.117 -0.589 0.000 1.099 320 I CA 0.700 61.604 61.300 -0.660 0.000 1.422 320 I CB -0.050 37.307 38.000 -1.071 0.000 1.112 320 I HN 0.007 nan 8.210 nan 0.000 0.430 321 F N 0.093 119.901 119.950 -0.236 0.000 2.721 321 F HA 0.193 4.721 4.527 0.002 0.000 0.301 321 F C 1.504 177.212 175.800 -0.154 0.000 1.096 321 F CA -0.136 57.726 58.000 -0.231 0.000 1.308 321 F CB -0.062 38.477 39.000 -0.768 0.000 1.086 321 F HN -0.158 nan 8.300 nan 0.000 0.587 322 S N -0.705 114.950 115.700 -0.075 0.000 2.592 322 S HA 0.174 4.646 4.470 0.002 0.000 0.271 322 S C 1.408 175.753 174.600 -0.425 0.000 1.326 322 S CA -0.220 57.879 58.200 -0.169 0.000 1.024 322 S CB 1.182 64.276 63.200 -0.175 0.000 0.921 322 S HN 0.144 nan 8.310 nan 0.000 0.527 323 S N 1.264 116.782 115.700 -0.303 0.000 2.371 323 S HA 0.026 4.497 4.470 0.002 0.000 0.219 323 S C 0.371 174.778 174.600 -0.323 0.000 1.040 323 S CA 0.484 58.456 58.200 -0.380 0.000 0.958 323 S CB -0.245 62.874 63.200 -0.135 0.000 0.860 323 S HN 0.942 nan 8.310 nan 0.000 0.487 324 D N 1.340 121.632 120.400 -0.182 0.000 2.295 324 D HA 0.127 4.769 4.640 0.002 0.000 0.248 324 D C -0.323 175.912 176.300 -0.108 0.000 1.154 324 D CA -0.240 53.689 54.000 -0.119 0.000 0.857 324 D CB 0.763 41.523 40.800 -0.066 0.000 1.117 324 D HN -0.028 nan 8.370 nan 0.000 0.468 325 N N 2.478 121.128 118.700 -0.084 0.000 2.381 325 N HA -0.091 4.650 4.740 0.002 0.000 0.182 325 N C 1.819 177.317 175.510 -0.019 0.000 1.025 325 N CA 1.141 54.163 53.050 -0.047 0.000 0.888 325 N CB -0.158 38.318 38.487 -0.018 0.000 0.965 325 N HN 0.638 nan 8.380 nan 0.000 0.438 326 A N 1.478 124.286 122.820 -0.019 0.000 1.859 326 A HA -0.294 4.028 4.320 0.002 0.000 0.217 326 A C 2.172 179.758 177.584 0.005 0.000 1.198 326 A CA 2.183 54.218 52.037 -0.004 0.000 0.629 326 A CB -0.848 18.148 19.000 -0.006 0.000 0.830 326 A HN 0.523 nan 8.150 nan 0.000 0.446 327 Q N -0.779 119.018 119.800 -0.005 0.000 2.389 327 Q HA 0.099 4.441 4.340 0.002 0.000 0.204 327 Q C 1.426 177.437 176.000 0.019 0.000 0.944 327 Q CA 1.375 57.182 55.803 0.007 0.000 0.908 327 Q CB -0.508 28.227 28.738 -0.004 0.000 1.002 327 Q HN 0.267 nan 8.270 nan 0.000 0.493 328 V N 1.078 120.992 119.914 0.000 0.000 2.295 328 V HA -0.217 3.904 4.120 0.002 0.000 0.246 328 V C 2.308 178.469 176.094 0.111 0.000 1.049 328 V CA 1.940 64.250 62.300 0.017 0.000 1.024 328 V CB -0.490 31.304 31.823 -0.048 0.000 0.648 328 V HN 0.343 nan 8.190 nan 0.000 0.447 329 K N -0.159 120.287 120.400 0.078 0.000 2.097 329 K HA -0.194 4.127 4.320 0.002 0.000 0.205 329 K C 1.945 178.597 176.600 0.086 0.000 1.050 329 K CA 1.662 58.004 56.287 0.091 0.000 0.938 329 K CB -0.520 32.014 32.500 0.056 0.000 0.718 329 K HN 0.525 nan 8.250 nan 0.000 0.442 330 D N 0.575 121.015 120.400 0.067 0.000 2.104 330 D HA -0.140 4.501 4.640 0.002 0.000 0.194 330 D C 1.834 178.183 176.300 0.082 0.000 0.994 330 D CA 1.067 55.103 54.000 0.060 0.000 0.830 330 D CB 0.126 40.952 40.800 0.044 0.000 0.959 330 D HN -0.130 nan 8.370 nan 0.000 0.452 331 V N 0.499 120.481 119.914 0.113 0.000 2.261 331 V HA -0.193 3.929 4.120 0.002 0.000 0.246 331 V C 2.760 178.943 176.094 0.149 0.000 1.047 331 V CA 2.635 65.024 62.300 0.148 0.000 1.015 331 V CB -1.358 30.578 31.823 0.188 0.000 0.642 331 V HN 0.486 nan 8.190 nan 0.000 0.446 332 E N 0.043 120.364 120.200 0.202 0.000 2.086 332 E HA -0.389 3.962 4.350 0.002 0.000 0.200 332 E C 2.089 178.686 176.600 -0.005 0.000 1.012 332 E CA 2.171 58.586 56.400 0.024 0.000 0.812 332 E CB -0.757 29.039 29.700 0.161 0.000 0.743 332 E HN 0.816 nan 8.360 nan 0.000 0.453 333 E N -0.089 120.135 120.200 0.041 0.000 2.015 333 E HA -0.190 4.161 4.350 0.002 0.000 0.191 333 E C 2.374 178.987 176.600 0.021 0.000 0.991 333 E CA 1.396 57.808 56.400 0.021 0.000 0.802 333 E CB -0.073 29.644 29.700 0.029 0.000 0.759 333 E HN 0.496 nan 8.360 nan 0.000 0.447 334 K N -0.649 119.783 120.400 0.054 0.000 2.097 334 K HA -0.162 4.160 4.320 0.002 0.000 0.205 334 K C 2.141 178.793 176.600 0.087 0.000 1.050 334 K CA 1.148 57.473 56.287 0.063 0.000 0.938 334 K CB -0.250 32.298 32.500 0.080 0.000 0.718 334 K HN 0.214 nan 8.250 nan 0.000 0.442 335 Y N 1.738 122.013 120.300 -0.041 0.000 2.242 335 Y HA -0.178 4.374 4.550 0.002 0.000 0.291 335 Y C 2.279 178.101 175.900 -0.130 0.000 1.137 335 Y CA 1.164 59.230 58.100 -0.058 0.000 1.181 335 Y CB -0.103 38.295 38.460 -0.105 0.000 0.989 335 Y HN -0.059 nan 8.280 nan 0.000 0.527 336 S N -0.462 115.175 115.700 -0.105 0.000 2.368 336 S HA -0.157 4.314 4.470 0.002 0.000 0.225 336 S C 1.549 176.037 174.600 -0.187 0.000 1.030 336 S CA 1.609 59.702 58.200 -0.179 0.000 0.999 336 S CB -0.395 62.739 63.200 -0.109 0.000 0.844 336 S HN 0.438 nan 8.310 nan 0.000 0.459 337 K N 0.617 120.946 120.400 -0.119 0.000 2.708 337 K HA 0.511 4.832 4.320 0.002 0.000 0.219 337 K C 0.973 177.513 176.600 -0.099 0.000 1.068 337 K CA 0.415 56.643 56.287 -0.099 0.000 1.212 337 K CB -0.762 31.707 32.500 -0.051 0.000 0.978 337 K HN 0.570 nan 8.250 nan 0.000 0.475 338 G N 0.398 109.091 108.800 -0.178 0.000 2.186 338 G HA2 -0.388 3.574 3.960 0.002 0.000 0.266 338 G HA3 -0.388 3.574 3.960 0.002 0.000 0.266 338 G C 0.743 175.666 174.900 0.038 0.000 0.982 338 G CA 0.740 45.761 45.100 -0.132 0.000 0.670 338 G HN 0.616 nan 8.290 nan 0.000 0.533 339 E N -1.026 119.195 120.200 0.035 0.000 2.478 339 E HA 0.362 4.714 4.350 0.002 0.000 0.194 339 E C 0.776 177.436 176.600 0.101 0.000 1.045 339 E CA 0.027 56.463 56.400 0.060 0.000 0.868 339 E CB 0.091 29.815 29.700 0.040 0.000 0.885 339 E HN 0.499 nan 8.360 nan 0.000 0.505 340 L N 1.994 123.322 121.223 0.175 0.000 2.372 340 L HA 0.349 4.691 4.340 0.002 0.000 0.274 340 L C -0.610 176.437 176.870 0.294 0.000 0.988 340 L CA -0.923 54.051 54.840 0.224 0.000 0.833 340 L CB 1.380 43.613 42.059 0.290 0.000 1.236 340 L HN 0.043 nan 8.230 nan 0.000 0.410 341 L N 0.755 122.001 121.223 0.039 0.000 2.464 341 L HA 0.353 4.694 4.340 0.002 0.000 0.264 341 L C 1.515 178.384 176.870 -0.002 0.000 1.199 341 L CA -0.113 54.561 54.840 -0.277 0.000 0.818 341 L CB 0.598 42.479 42.059 -0.296 0.000 1.102 341 L HN 0.680 nan 8.230 nan 0.000 0.473 342 S N 1.676 117.368 115.700 -0.014 0.000 2.370 342 S HA -0.137 4.334 4.470 0.002 0.000 0.226 342 S C 1.858 176.485 174.600 0.044 0.000 1.033 342 S CA 1.111 59.412 58.200 0.168 0.000 1.011 342 S CB -1.198 62.097 63.200 0.157 0.000 0.852 342 S HN 0.983 nan 8.310 nan 0.000 0.457 343 G N 1.149 109.944 108.800 -0.008 0.000 2.469 343 G HA2 -0.221 3.740 3.960 0.002 0.000 0.219 343 G HA3 -0.221 3.740 3.960 0.002 0.000 0.219 343 G C 1.409 176.306 174.900 -0.006 0.000 1.150 343 G CA 1.022 46.113 45.100 -0.015 0.000 0.763 343 G HN 0.709 nan 8.290 nan 0.000 0.561 344 E N -0.431 119.772 120.200 0.004 0.000 2.150 344 E HA -0.037 4.315 4.350 0.002 0.000 0.193 344 E C 2.361 178.971 176.600 0.016 0.000 0.985 344 E CA 0.458 56.866 56.400 0.013 0.000 0.814 344 E CB -0.102 29.614 29.700 0.026 0.000 0.752 344 E HN 0.375 nan 8.360 nan 0.000 0.466 345 L N 1.670 122.903 121.223 0.018 0.000 2.027 345 L HA -0.158 4.183 4.340 0.002 0.000 0.206 345 L C 1.833 178.677 176.870 -0.044 0.000 1.074 345 L CA 1.806 56.621 54.840 -0.041 0.000 0.745 345 L CB -0.093 41.851 42.059 -0.191 0.000 0.898 345 L HN -0.129 nan 8.230 nan 0.000 0.433 346 K N -0.042 120.338 120.400 -0.033 0.000 2.211 346 K HA -0.147 4.174 4.320 0.002 0.000 0.203 346 K C 2.227 178.814 176.600 -0.022 0.000 1.050 346 K CA 1.428 57.698 56.287 -0.028 0.000 0.945 346 K CB -0.380 32.108 32.500 -0.020 0.000 0.732 346 K HN 0.476 nan 8.250 nan 0.000 0.451 347 K N 1.822 122.213 120.400 -0.016 0.000 2.026 347 K HA -0.082 4.239 4.320 0.002 0.000 0.208 347 K C 1.977 178.570 176.600 -0.013 0.000 1.048 347 K CA 1.396 57.676 56.287 -0.012 0.000 0.929 347 K CB -0.920 31.575 32.500 -0.007 0.000 0.713 347 K HN 0.102 nan 8.250 nan 0.000 0.439 348 I N 0.717 121.280 120.570 -0.012 0.000 2.226 348 I HA -0.228 3.943 4.170 0.002 0.000 0.245 348 I C 2.384 178.487 176.117 -0.023 0.000 1.100 348 I CA 1.076 62.369 61.300 -0.012 0.000 1.374 348 I CB -0.071 37.926 38.000 -0.004 0.000 1.057 348 I HN 0.144 nan 8.210 nan 0.000 0.413 349 V N -0.155 119.740 119.914 -0.032 0.000 2.379 349 V HA -0.223 3.898 4.120 0.002 0.000 0.245 349 V C 2.501 178.568 176.094 -0.045 0.000 1.044 349 V CA 1.833 64.104 62.300 -0.048 0.000 1.036 349 V CB -0.440 31.350 31.823 -0.054 0.000 0.664 349 V HN 0.347 nan 8.190 nan 0.000 0.453 350 S N 0.468 116.148 115.700 -0.034 0.000 2.365 350 S HA -0.278 4.194 4.470 0.002 0.000 0.225 350 S C 2.238 176.826 174.600 -0.020 0.000 1.039 350 S CA 1.730 59.913 58.200 -0.028 0.000 1.033 350 S CB -0.589 62.599 63.200 -0.021 0.000 0.887 350 S HN 0.667 nan 8.310 nan 0.000 0.447 351 A N 0.666 123.477 122.820 -0.016 0.000 1.883 351 A HA -0.119 4.203 4.320 0.002 0.000 0.217 351 A C 2.326 179.908 177.584 -0.004 0.000 1.186 351 A CA 2.079 54.111 52.037 -0.008 0.000 0.624 351 A CB -1.121 17.874 19.000 -0.007 0.000 0.822 351 A HN 0.463 nan 8.150 nan 0.000 0.444 352 S N -1.286 114.405 115.700 -0.015 0.000 2.368 352 S HA -0.133 4.338 4.470 0.002 0.000 0.225 352 S C 2.056 176.661 174.600 0.008 0.000 1.030 352 S CA 1.763 59.956 58.200 -0.012 0.000 0.999 352 S CB -0.338 62.836 63.200 -0.045 0.000 0.844 352 S HN 0.412 nan 8.310 nan 0.000 0.459 353 M N 1.205 120.790 119.600 -0.025 0.000 2.254 353 M HA 0.079 4.560 4.480 0.002 0.000 0.265 353 M C 1.889 178.222 176.300 0.057 0.000 1.066 353 M CA 1.184 56.475 55.300 -0.015 0.000 1.123 353 M CB -1.250 31.297 32.600 -0.089 0.000 1.388 353 M HN 0.238 nan 8.290 nan 0.000 0.425 354 K N 0.531 120.946 120.400 0.025 0.000 2.020 354 K HA -0.196 4.126 4.320 0.002 0.000 0.212 354 K C 1.598 178.223 176.600 0.041 0.000 1.050 354 K CA 1.675 57.977 56.287 0.025 0.000 0.929 354 K CB -0.225 32.281 32.500 0.009 0.000 0.714 354 K HN 0.298 nan 8.250 nan 0.000 0.443 355 D N 0.185 120.614 120.400 0.049 0.000 2.149 355 D HA -0.180 4.461 4.640 0.002 0.000 0.198 355 D C 1.717 178.062 176.300 0.074 0.000 0.990 355 D CA 0.928 54.958 54.000 0.050 0.000 0.839 355 D CB -0.322 40.508 40.800 0.050 0.000 0.948 355 D HN 0.105 nan 8.370 nan 0.000 0.460 356 F N 1.587 121.507 119.950 -0.051 0.000 2.075 356 F HA -0.190 4.338 4.527 0.002 0.000 0.297 356 F C 2.153 177.926 175.800 -0.045 0.000 1.113 356 F CA 1.198 59.156 58.000 -0.069 0.000 1.218 356 F CB -0.118 38.791 39.000 -0.152 0.000 0.984 356 F HN -0.171 nan 8.300 nan 0.000 0.472 357 I N -0.309 120.258 120.570 -0.006 0.000 2.252 357 I HA -0.201 3.971 4.170 0.002 0.000 0.245 357 I C 2.505 178.601 176.117 -0.035 0.000 1.102 357 I CA 0.985 62.254 61.300 -0.053 0.000 1.385 357 I CB -1.352 36.670 38.000 0.037 0.000 1.064 357 I HN 0.060 nan 8.210 nan 0.000 0.414 358 V N 1.450 121.350 119.914 -0.024 0.000 2.295 358 V HA -0.274 3.848 4.120 0.002 0.000 0.246 358 V C 2.846 178.903 176.094 -0.061 0.000 1.049 358 V CA 1.854 64.135 62.300 -0.032 0.000 1.024 358 V CB -1.031 30.780 31.823 -0.020 0.000 0.648 358 V HN 0.450 nan 8.190 nan 0.000 0.447 359 A N -0.910 121.866 122.820 -0.072 0.000 1.883 359 A HA -0.302 4.020 4.320 0.002 0.000 0.217 359 A C 2.169 179.682 177.584 -0.119 0.000 1.186 359 A CA 2.337 54.322 52.037 -0.087 0.000 0.624 359 A CB -0.836 18.121 19.000 -0.073 0.000 0.822 359 A HN 0.642 nan 8.150 nan 0.000 0.444 360 Y N 0.807 120.931 120.300 -0.293 0.000 2.114 360 Y HA -0.221 4.330 4.550 0.002 0.000 0.284 360 Y C 2.105 177.875 175.900 -0.216 0.000 1.143 360 Y CA 2.115 60.037 58.100 -0.297 0.000 1.135 360 Y CB -0.569 37.676 38.460 -0.358 0.000 0.980 360 Y HN 0.439 nan 8.280 nan 0.000 0.499 361 D N -0.070 120.222 120.400 -0.180 0.000 2.158 361 D HA -0.228 4.414 4.640 0.002 0.000 0.197 361 D C 2.142 178.281 176.300 -0.268 0.000 0.995 361 D CA 1.519 55.383 54.000 -0.227 0.000 0.846 361 D CB -0.401 40.349 40.800 -0.083 0.000 0.941 361 D HN 0.463 nan 8.370 nan 0.000 0.456 362 A N 0.266 122.958 122.820 -0.212 0.000 1.933 362 A HA -0.153 4.168 4.320 0.002 0.000 0.218 362 A C 2.112 179.556 177.584 -0.233 0.000 1.175 362 A CA 1.212 53.140 52.037 -0.181 0.000 0.628 362 A CB -0.323 18.601 19.000 -0.126 0.000 0.814 362 A HN 0.088 nan 8.150 nan 0.000 0.444 363 K N -0.282 119.926 120.400 -0.319 0.000 2.217 363 K HA -0.048 4.274 4.320 0.002 0.000 0.202 363 K C 1.836 178.170 176.600 -0.443 0.000 1.051 363 K CA 0.936 57.010 56.287 -0.356 0.000 0.952 363 K CB -0.112 32.142 32.500 -0.410 0.000 0.736 363 K HN 0.373 nan 8.250 nan 0.000 0.453 364 K N 1.540 121.598 120.400 -0.570 0.000 2.211 364 K HA -0.037 4.284 4.320 0.002 0.000 0.201 364 K C 1.923 178.291 176.600 -0.387 0.000 1.052 364 K CA 0.572 56.519 56.287 -0.568 0.000 0.973 364 K CB 0.171 32.234 32.500 -0.728 0.000 0.766 364 K HN -0.035 nan 8.250 nan 0.000 0.466 365 K N 1.012 121.229 120.400 -0.305 0.000 2.059 365 K HA -0.124 4.197 4.320 0.002 0.000 0.212 365 K C -0.924 175.567 176.600 -0.181 0.000 1.050 365 K CA 1.704 57.866 56.287 -0.209 0.000 0.927 365 K CB -0.568 31.837 32.500 -0.159 0.000 0.714 365 K HN 0.133 nan 8.250 nan 0.000 0.447 366 P HA -0.050 nan 4.420 nan 0.000 0.233 366 P C -0.022 177.154 177.300 -0.208 0.000 1.167 366 P CA 0.562 63.579 63.100 -0.138 0.000 0.770 366 P CB -0.006 31.631 31.700 -0.105 0.000 0.837 367 I N 2.415 122.760 120.570 -0.374 0.000 2.366 367 I HA 0.016 4.187 4.170 0.002 0.000 0.302 367 I C 1.407 177.401 176.117 -0.206 0.000 1.194 367 I CA 0.100 61.096 61.300 -0.508 0.000 1.667 367 I CB -1.207 36.460 38.000 -0.555 0.000 1.501 367 I HN -0.012 nan 8.210 nan 0.000 0.776 368 T N -0.603 113.924 114.554 -0.045 0.000 2.770 368 T HA 0.178 4.529 4.350 0.002 0.000 0.281 368 T C 1.484 176.219 174.700 0.058 0.000 0.981 368 T CA -0.383 61.720 62.100 0.005 0.000 0.955 368 T CB 0.653 69.544 68.868 0.039 0.000 1.060 368 T HN 0.364 nan 8.240 nan 0.000 0.531 369 T N 0.977 115.558 114.554 0.045 0.000 2.652 369 T HA -0.076 4.275 4.350 0.002 0.000 0.267 369 T C 2.390 177.148 174.700 0.098 0.000 1.039 369 T CA 1.728 63.866 62.100 0.063 0.000 1.153 369 T CB -1.100 67.793 68.868 0.042 0.000 0.863 369 T HN 0.776 nan 8.240 nan 0.000 0.428 370 A N 0.362 123.235 122.820 0.088 0.000 1.915 370 A HA -0.226 4.095 4.320 0.002 0.000 0.220 370 A C 2.060 179.719 177.584 0.125 0.000 1.198 370 A CA 2.208 54.297 52.037 0.087 0.000 0.647 370 A CB -1.244 17.797 19.000 0.069 0.000 0.825 370 A HN 0.692 nan 8.150 nan 0.000 0.456 371 Y N -0.465 119.854 120.300 0.032 0.000 2.114 371 Y HA -0.169 4.382 4.550 0.002 0.000 0.284 371 Y C 2.184 178.137 175.900 0.088 0.000 1.143 371 Y CA 1.887 60.017 58.100 0.050 0.000 1.135 371 Y CB -0.233 38.241 38.460 0.024 0.000 0.980 371 Y HN 0.296 nan 8.280 nan 0.000 0.499 372 L N 1.069 122.524 121.223 0.387 0.000 2.079 372 L HA -0.206 4.136 4.340 0.002 0.000 0.210 372 L C 2.085 179.102 176.870 0.246 0.000 1.081 372 L CA 1.864 56.888 54.840 0.307 0.000 0.752 372 L CB -0.696 41.468 42.059 0.175 0.000 0.896 372 L HN 0.115 nan 8.230 nan 0.000 0.433 373 K N -0.540 119.957 120.400 0.163 0.000 2.057 373 K HA -0.103 4.218 4.320 0.002 0.000 0.207 373 K C 2.101 178.754 176.600 0.089 0.000 1.049 373 K CA 1.275 57.630 56.287 0.113 0.000 0.931 373 K CB -0.371 32.174 32.500 0.075 0.000 0.714 373 K HN 0.507 nan 8.250 nan 0.000 0.440 374 A N 0.814 123.670 122.820 0.059 0.000 1.902 374 A HA -0.223 4.098 4.320 0.002 0.000 0.217 374 A C 2.068 179.662 177.584 0.017 0.000 1.181 374 A CA 1.435 53.470 52.037 -0.004 0.000 0.623 374 A CB -0.808 18.135 19.000 -0.095 0.000 0.818 374 A HN 0.465 nan 8.150 nan 0.000 0.443 375 Y N 0.380 120.665 120.300 -0.025 0.000 2.145 375 Y HA -0.190 4.362 4.550 0.002 0.000 0.286 375 Y C 1.988 177.937 175.900 0.083 0.000 1.145 375 Y CA 1.866 59.989 58.100 0.039 0.000 1.148 375 Y CB -0.271 38.264 38.460 0.126 0.000 0.981 375 Y HN 0.260 nan 8.280 nan 0.000 0.507 376 I N -0.754 119.889 120.570 0.123 0.000 2.226 376 I HA -0.341 3.830 4.170 0.002 0.000 0.245 376 I C 2.816 178.913 176.117 -0.034 0.000 1.100 376 I CA 1.663 62.995 61.300 0.052 0.000 1.374 376 I CB -0.652 37.436 38.000 0.147 0.000 1.057 376 I HN 0.263 nan 8.210 nan 0.000 0.413 377 S N 0.741 116.433 115.700 -0.014 0.000 2.353 377 S HA -0.237 4.234 4.470 0.002 0.000 0.222 377 S C 2.062 176.635 174.600 -0.045 0.000 1.035 377 S CA 1.579 59.767 58.200 -0.019 0.000 1.025 377 S CB -0.127 63.069 63.200 -0.008 0.000 0.902 377 S HN 0.299 nan 8.310 nan 0.000 0.440 378 K N -0.260 120.087 120.400 -0.087 0.000 2.044 378 K HA -0.111 4.211 4.320 0.002 0.000 0.210 378 K C 2.274 178.824 176.600 -0.083 0.000 1.049 378 K CA 1.816 58.048 56.287 -0.092 0.000 0.927 378 K CB -0.703 31.721 32.500 -0.127 0.000 0.713 378 K HN 0.317 nan 8.250 nan 0.000 0.443 379 T N 1.085 115.528 114.554 -0.185 0.000 2.962 379 T HA -0.066 4.286 4.350 0.002 0.000 0.270 379 T C 0.779 175.576 174.700 0.162 0.000 1.088 379 T CA 0.996 63.081 62.100 -0.025 0.000 1.127 379 T CB -0.186 68.587 68.868 -0.158 0.000 0.883 379 T HN 0.378 nan 8.240 nan 0.000 0.493 380 K N 1.263 121.699 120.400 0.060 0.000 2.436 380 K HA 0.489 4.810 4.320 0.002 0.000 0.275 380 K C -0.170 176.479 176.600 0.081 0.000 0.999 380 K CA -0.013 56.284 56.287 0.017 0.000 0.980 380 K CB -0.647 31.848 32.500 -0.009 0.000 0.919 380 K HN 0.550 nan 8.250 nan 0.000 0.484 381 F N 0.000 119.886 119.950 -0.107 0.000 2.286 381 F HA 0.000 4.528 4.527 0.001 0.000 0.279 381 F CA 0.000 57.866 58.000 -0.224 0.000 1.383 381 F CB 0.000 38.661 39.000 -0.565 0.000 1.145 381 F HN 0.000 nan 8.300 nan 0.000 0.574