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_B 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 63.096 63.100 -0.006 0.000 0.800 8 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 9 S N -0.221 115.483 115.700 0.008 0.000 3.823 9 S HA 0.277 4.746 4.470 -0.002 0.000 0.560 9 S C -0.043 174.562 174.600 0.009 0.000 0.724 9 S CA 1.249 59.466 58.200 0.029 0.000 1.394 9 S CB -1.592 61.628 63.200 0.033 0.000 0.856 9 S HN 0.801 nan 8.310 nan 0.000 0.768 10 Q N 2.061 121.855 119.800 -0.011 0.000 2.418 10 Q HA 0.866 5.204 4.340 -0.002 0.000 0.276 10 Q C 0.261 176.146 176.000 -0.192 0.000 1.081 10 Q CA -0.312 55.438 55.803 -0.088 0.000 0.864 10 Q CB 0.384 29.065 28.738 -0.095 0.000 1.384 10 Q HN 1.764 nan 8.270 nan 0.000 0.467 11 L N -1.476 119.562 121.223 -0.308 0.000 2.474 11 L HA 0.667 5.006 4.340 -0.002 0.000 0.259 11 L C 1.335 177.905 176.870 -0.500 0.000 1.232 11 L CA 0.470 54.974 54.840 -0.560 0.000 0.821 11 L CB -0.203 41.599 42.059 -0.427 0.000 1.108 11 L HN 1.180 nan 8.230 nan 0.000 0.495 12 L N 1.857 122.698 121.223 -0.638 0.000 3.327 12 L HA 0.004 4.343 4.340 -0.002 0.000 0.271 12 L C 1.638 178.379 176.870 -0.214 0.000 1.182 12 L CA 1.437 56.055 54.840 -0.371 0.000 0.964 12 L CB -2.480 39.373 42.059 -0.343 0.000 1.300 12 L HN 0.935 nan 8.230 nan 0.000 0.416 13 Q N -0.844 118.861 119.800 -0.157 0.000 2.242 13 Q HA 0.207 4.546 4.340 -0.002 0.000 0.246 13 Q C 0.042 176.114 176.000 0.120 0.000 0.883 13 Q CA 0.196 56.003 55.803 0.007 0.000 0.984 13 Q CB -0.203 28.454 28.738 -0.134 0.000 1.096 13 Q HN 0.603 nan 8.270 nan 0.000 0.452 14 S N 1.240 116.952 115.700 0.021 0.000 2.537 14 S HA 0.249 4.718 4.470 -0.002 0.000 0.286 14 S C -0.775 173.918 174.600 0.156 0.000 1.299 14 S CA 0.075 58.298 58.200 0.039 0.000 1.067 14 S CB 0.059 63.223 63.200 -0.060 0.000 0.864 14 S HN 0.406 nan 8.310 nan 0.000 0.494 15 F N 0.946 120.821 119.950 -0.125 0.000 2.577 15 F HA 0.637 5.162 4.527 -0.002 0.000 0.318 15 F C 0.789 176.547 175.800 -0.070 0.000 1.065 15 F CA -0.429 57.521 58.000 -0.083 0.000 0.929 15 F CB 2.361 41.335 39.000 -0.044 0.000 1.237 15 F HN 0.684 nan 8.300 nan 0.000 0.468 16 T N -1.853 112.645 114.554 -0.094 0.000 2.626 16 T HA 0.706 5.055 4.350 -0.002 0.000 0.299 16 T C -0.805 173.835 174.700 -0.099 0.000 1.181 16 T CA -0.633 61.408 62.100 -0.098 0.000 1.053 16 T CB 1.619 70.380 68.868 -0.179 0.000 1.566 16 T HN 0.791 nan 8.240 nan 0.000 0.486 17 T N -1.397 113.102 114.554 -0.093 0.000 3.097 17 T HA 0.637 4.986 4.350 -0.002 0.000 0.332 17 T C 0.191 174.838 174.700 -0.088 0.000 1.269 17 T CA 0.572 62.628 62.100 -0.074 0.000 1.076 17 T CB 1.895 70.752 68.868 -0.017 0.000 1.209 17 T HN 1.422 nan 8.240 nan 0.000 0.474 18 R N 1.274 121.710 120.500 -0.106 0.000 1.633 18 R HA -0.198 4.140 4.340 -0.002 0.000 0.095 18 R C -0.279 175.942 176.300 -0.131 0.000 0.926 18 R CA 2.398 58.434 56.100 -0.106 0.000 1.938 18 R CB -2.288 27.969 30.300 -0.071 0.000 0.482 18 R HN 1.286 nan 8.270 nan 0.000 0.704 19 T N -2.060 112.421 114.554 -0.122 0.000 2.816 19 T HA 0.501 4.850 4.350 -0.002 0.000 0.299 19 T C -0.281 174.321 174.700 -0.163 0.000 1.230 19 T CA -0.165 61.858 62.100 -0.128 0.000 1.007 19 T CB 1.935 70.754 68.868 -0.081 0.000 1.289 19 T HN 0.431 nan 8.240 nan 0.000 0.508 20 T N -1.017 113.400 114.554 -0.228 0.000 2.799 20 T HA 0.319 4.668 4.350 -0.002 0.000 0.286 20 T C 0.662 175.063 174.700 -0.498 0.000 0.973 20 T CA -0.517 61.346 62.100 -0.394 0.000 1.035 20 T CB 1.311 69.871 68.868 -0.513 0.000 0.932 20 T HN 0.733 nan 8.240 nan 0.000 0.469 21 D N 2.052 122.244 120.400 -0.347 0.000 2.075 21 D HA -0.149 4.490 4.640 -0.002 0.000 0.196 21 D C 0.277 176.528 176.300 -0.083 0.000 0.985 21 D CA 1.798 55.694 54.000 -0.172 0.000 0.834 21 D CB -0.018 40.727 40.800 -0.093 0.000 0.987 21 D HN 0.789 nan 8.370 nan 0.000 0.452 22 Y N -1.031 119.240 120.300 -0.048 0.000 2.714 22 Y HA -0.286 4.263 4.550 -0.002 0.000 0.473 22 Y C 1.791 177.662 175.900 -0.049 0.000 1.371 22 Y CA 1.003 59.069 58.100 -0.057 0.000 2.363 22 Y CB -2.007 36.423 38.460 -0.051 0.000 1.027 22 Y HN 0.097 nan 8.280 nan 0.000 0.516 23 N N 0.951 119.724 118.700 0.120 0.000 2.106 23 N HA -0.114 4.625 4.740 -0.002 0.000 0.188 23 N C 1.540 177.066 175.510 0.027 0.000 1.029 23 N CA 1.864 54.950 53.050 0.060 0.000 0.848 23 N CB -0.402 38.111 38.487 0.045 0.000 1.007 23 N HN 0.673 nan 8.380 nan 0.000 0.423 24 Q N 0.058 119.864 119.800 0.011 0.000 2.119 24 Q HA -0.038 4.301 4.340 -0.002 0.000 0.201 24 Q C 1.921 177.911 176.000 -0.016 0.000 0.972 24 Q CA 0.617 56.416 55.803 -0.007 0.000 0.847 24 Q CB -0.116 28.612 28.738 -0.017 0.000 0.903 24 Q HN 0.201 nan 8.270 nan 0.000 0.433 25 L N 0.729 121.940 121.223 -0.020 0.000 1.976 25 L HA -0.148 4.191 4.340 -0.002 0.000 0.209 25 L C 1.930 178.783 176.870 -0.030 0.000 1.071 25 L CA 1.667 56.487 54.840 -0.032 0.000 0.746 25 L CB -0.665 41.372 42.059 -0.036 0.000 0.890 25 L HN 0.240 nan 8.230 nan 0.000 0.432 26 I N 0.155 120.722 120.570 -0.006 0.000 2.248 26 I HA -0.375 3.794 4.170 -0.002 0.000 0.248 26 I C 1.932 178.032 176.117 -0.028 0.000 1.107 26 I CA 1.500 62.783 61.300 -0.028 0.000 1.373 26 I CB -0.382 37.618 38.000 -0.000 0.000 1.055 26 I HN 0.457 nan 8.210 nan 0.000 0.418 27 N N 0.124 118.816 118.700 -0.013 0.000 2.173 27 N HA -0.084 4.655 4.740 -0.002 0.000 0.184 27 N C 1.905 177.405 175.510 -0.017 0.000 1.025 27 N CA 1.279 54.323 53.050 -0.011 0.000 0.852 27 N CB -0.361 38.124 38.487 -0.003 0.000 0.998 27 N HN 0.145 nan 8.380 nan 0.000 0.427 28 S N 0.040 115.728 115.700 -0.020 0.000 2.423 28 S HA -0.017 4.452 4.470 -0.002 0.000 0.231 28 S C 2.033 176.617 174.600 -0.027 0.000 1.014 28 S CA 0.467 58.655 58.200 -0.021 0.000 0.965 28 S CB -0.116 63.071 63.200 -0.021 0.000 0.785 28 S HN 0.077 nan 8.310 nan 0.000 0.495 29 V N 0.570 120.458 119.914 -0.044 0.000 2.719 29 V HA 0.171 4.290 4.120 -0.002 0.000 0.252 29 V C 1.454 177.520 176.094 -0.046 0.000 1.065 29 V CA 0.865 63.129 62.300 -0.059 0.000 1.086 29 V CB -1.209 30.545 31.823 -0.115 0.000 0.700 29 V HN 0.611 nan 8.190 nan 0.000 0.467 30 G N 1.744 110.522 108.800 -0.036 0.000 2.470 30 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.286 30 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.286 30 G C -0.349 174.543 174.900 -0.014 0.000 1.115 30 G CA 0.333 45.423 45.100 -0.017 0.000 1.122 30 G HN 0.891 nan 8.290 nan 0.000 0.522 31 I N -2.966 117.591 120.570 -0.021 0.000 2.841 31 I HA 0.541 4.710 4.170 -0.002 0.000 0.298 31 I C -0.465 175.659 176.117 0.013 0.000 1.304 31 I CA -1.556 59.746 61.300 0.003 0.000 1.019 31 I CB 1.838 39.828 38.000 -0.018 0.000 1.282 31 I HN 0.007 nan 8.210 nan 0.000 0.432 32 N N 2.843 121.567 118.700 0.040 0.000 2.524 32 N HA 0.505 5.244 4.740 -0.002 0.000 0.283 32 N C -0.130 175.410 175.510 0.050 0.000 1.142 32 N CA -0.372 52.701 53.050 0.039 0.000 0.984 32 N CB 2.040 40.552 38.487 0.041 0.000 1.155 32 N HN 0.850 nan 8.380 nan 0.000 0.467 33 A N 1.654 124.497 122.820 0.039 0.000 2.407 33 A HA 0.267 4.586 4.320 -0.002 0.000 0.248 33 A C 0.603 178.218 177.584 0.052 0.000 1.082 33 A CA -0.432 51.629 52.037 0.040 0.000 0.785 33 A CB -0.073 18.942 19.000 0.026 0.000 1.020 33 A HN 0.684 nan 8.150 nan 0.000 0.489 34 I N 2.680 123.287 120.570 0.063 0.000 2.576 34 I HA 0.009 4.178 4.170 -0.002 0.000 0.288 34 I C 1.360 177.514 176.117 0.061 0.000 1.126 34 I CA 0.175 61.519 61.300 0.073 0.000 1.362 34 I CB -0.062 37.994 38.000 0.094 0.000 1.419 34 I HN 0.813 nan 8.210 nan 0.000 0.533 35 T N 4.289 118.878 114.554 0.058 0.000 2.903 35 T HA 0.122 4.471 4.350 -0.002 0.000 0.314 35 T C -1.680 173.055 174.700 0.058 0.000 1.078 35 T CA -1.320 60.811 62.100 0.051 0.000 1.114 35 T CB 0.999 69.894 68.868 0.046 0.000 0.987 35 T HN 0.322 nan 8.240 nan 0.000 0.548 36 P HA -0.066 nan 4.420 nan 0.000 0.218 36 P C 1.799 179.136 177.300 0.062 0.000 1.149 36 P CA 1.000 64.134 63.100 0.057 0.000 0.817 36 P CB 0.022 31.751 31.700 0.047 0.000 0.785 37 Q N -0.217 119.615 119.800 0.055 0.000 2.077 37 Q HA -0.253 4.086 4.340 -0.002 0.000 0.206 37 Q C 2.325 178.365 176.000 0.066 0.000 0.989 37 Q CA 1.576 57.411 55.803 0.054 0.000 0.853 37 Q CB -0.596 28.169 28.738 0.045 0.000 0.907 37 Q HN 0.438 nan 8.270 nan 0.000 0.418 38 Q N 0.200 120.042 119.800 0.070 0.000 2.112 38 Q HA -0.180 4.159 4.340 -0.002 0.000 0.206 38 Q C 2.132 178.197 176.000 0.109 0.000 0.987 38 Q CA 1.265 57.119 55.803 0.085 0.000 0.858 38 Q CB -0.175 28.614 28.738 0.085 0.000 0.905 38 Q HN 0.466 nan 8.270 nan 0.000 0.420 39 I N 0.548 121.183 120.570 0.109 0.000 2.286 39 I HA -0.289 3.880 4.170 -0.002 0.000 0.248 39 I C 2.183 178.374 176.117 0.124 0.000 1.115 39 I CA 1.250 62.627 61.300 0.129 0.000 1.392 39 I CB -0.445 37.624 38.000 0.115 0.000 1.065 39 I HN 0.331 nan 8.210 nan 0.000 0.418 40 Q N 0.500 120.359 119.800 0.098 0.000 2.016 40 Q HA -0.204 4.135 4.340 -0.002 0.000 0.200 40 Q C 2.360 178.418 176.000 0.097 0.000 0.978 40 Q CA 1.257 57.114 55.803 0.089 0.000 0.833 40 Q CB -0.285 28.494 28.738 0.069 0.000 0.895 40 Q HN 0.376 nan 8.270 nan 0.000 0.427 41 R N 0.828 121.384 120.500 0.094 0.000 2.103 41 R HA -0.190 4.149 4.340 -0.002 0.000 0.242 41 R C 2.139 178.522 176.300 0.138 0.000 1.142 41 R CA 1.424 57.581 56.100 0.095 0.000 0.960 41 R CB -0.268 30.079 30.300 0.078 0.000 0.858 41 R HN 0.273 nan 8.270 nan 0.000 0.439 42 I N 0.317 120.993 120.570 0.177 0.000 2.142 42 I HA -0.281 3.888 4.170 -0.002 0.000 0.240 42 I C 2.562 178.795 176.117 0.194 0.000 1.078 42 I CA 1.544 62.996 61.300 0.253 0.000 1.343 42 I CB -0.455 37.706 38.000 0.267 0.000 1.046 42 I HN 0.384 nan 8.210 nan 0.000 0.405 43 E N 1.448 121.741 120.200 0.155 0.000 2.070 43 E HA -0.283 4.066 4.350 -0.002 0.000 0.197 43 E C 2.174 178.837 176.600 0.104 0.000 1.004 43 E CA 1.603 58.078 56.400 0.125 0.000 0.805 43 E CB 0.079 29.844 29.700 0.109 0.000 0.744 43 E HN 0.390 nan 8.360 nan 0.000 0.451 44 K N 0.112 120.572 120.400 0.100 0.000 2.001 44 K HA -0.188 4.131 4.320 -0.002 0.000 0.214 44 K C 2.334 178.988 176.600 0.090 0.000 1.050 44 K CA 1.711 58.047 56.287 0.081 0.000 0.934 44 K CB -0.300 32.242 32.500 0.070 0.000 0.718 44 K HN 0.220 nan 8.250 nan 0.000 0.443 45 L N 1.115 122.415 121.223 0.128 0.000 2.156 45 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 45 L C 2.688 179.659 176.870 0.169 0.000 1.095 45 L CA 1.087 56.024 54.840 0.161 0.000 0.770 45 L CB -0.540 41.647 42.059 0.213 0.000 0.914 45 L HN 0.288 nan 8.230 nan 0.000 0.439 46 S N -0.023 115.749 115.700 0.121 0.000 2.402 46 S HA -0.065 4.404 4.470 -0.002 0.000 0.229 46 S C 1.724 176.329 174.600 0.008 0.000 1.021 46 S CA 0.642 58.829 58.200 -0.022 0.000 0.974 46 S CB -0.531 62.607 63.200 -0.103 0.000 0.800 46 S HN 0.523 nan 8.310 nan 0.000 0.484 47 G N 0.902 109.728 108.800 0.044 0.000 2.225 47 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.267 47 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.267 47 G C -0.025 174.898 174.900 0.038 0.000 1.024 47 G CA 0.600 45.723 45.100 0.039 0.000 0.784 47 G HN 1.451 nan 8.290 nan 0.000 0.507 48 K N -2.784 117.648 120.400 0.052 0.000 2.575 48 K HA 0.926 5.245 4.320 -0.002 0.000 0.279 48 K C 0.161 176.816 176.600 0.092 0.000 0.969 48 K CA -0.052 56.276 56.287 0.068 0.000 0.868 48 K CB 0.729 33.273 32.500 0.074 0.000 1.457 48 K HN 1.885 nan 8.250 nan 0.000 0.426 49 A N 1.820 124.688 122.820 0.080 0.000 2.587 49 A HA 0.435 4.754 4.320 -0.002 0.000 0.233 49 A C -1.984 175.662 177.584 0.103 0.000 1.049 49 A CA -0.280 51.802 52.037 0.074 0.000 0.754 49 A CB -1.037 17.990 19.000 0.044 0.000 0.977 49 A HN 0.670 nan 8.150 nan 0.000 0.509 50 P HA 0.130 nan 4.420 nan 0.000 0.274 50 P C -0.019 177.273 177.300 -0.013 0.000 1.231 50 P CA -0.215 62.955 63.100 0.116 0.000 0.790 50 P CB 0.386 32.160 31.700 0.124 0.000 0.951 51 H N 2.485 121.356 119.070 -0.332 0.000 2.790 51 H HA -0.011 4.544 4.556 -0.002 0.000 0.358 51 H C 1.541 176.791 175.328 -0.131 0.000 1.103 51 H CA 0.370 56.139 56.048 -0.466 0.000 1.426 51 H CB 0.820 29.998 29.762 -0.973 0.000 1.424 51 H HN 0.629 nan 8.280 nan 0.000 0.599 52 H N 3.721 122.661 119.070 -0.217 0.000 2.529 52 H HA -0.104 4.451 4.556 -0.002 0.000 0.277 52 H C 1.169 176.614 175.328 0.193 0.000 0.999 52 H CA 0.591 56.633 56.048 -0.010 0.000 1.256 52 H CB -0.413 29.308 29.762 -0.067 0.000 1.402 52 H HN 0.675 nan 8.280 nan 0.000 0.566 53 Y N 0.974 121.077 120.300 -0.328 0.000 2.333 53 Y HA -0.119 4.429 4.550 -0.002 0.000 0.290 53 Y C 2.543 178.352 175.900 -0.152 0.000 1.144 53 Y CA 0.387 58.327 58.100 -0.267 0.000 1.228 53 Y CB 0.211 38.456 38.460 -0.358 0.000 0.985 53 Y HN 0.127 nan 8.280 nan 0.000 0.542 54 L N -0.958 120.336 121.223 0.119 0.000 2.145 54 L HA -0.149 4.190 4.340 -0.002 0.000 0.201 54 L C 2.685 179.609 176.870 0.090 0.000 1.075 54 L CA 1.161 56.075 54.840 0.124 0.000 0.773 54 L CB -0.489 41.697 42.059 0.212 0.000 0.936 54 L HN 0.171 nan 8.230 nan 0.000 0.451 55 S N 0.003 115.758 115.700 0.092 0.000 2.368 55 S HA -0.161 4.308 4.470 -0.002 0.000 0.224 55 S C 1.942 176.572 174.600 0.051 0.000 1.029 55 S CA 0.718 58.962 58.200 0.074 0.000 0.988 55 S CB -0.314 62.932 63.200 0.077 0.000 0.838 55 S HN 0.351 nan 8.310 nan 0.000 0.462 56 R N 0.937 121.464 120.500 0.045 0.000 2.334 56 R HA 0.271 4.609 4.340 -0.002 0.000 0.220 56 R C 1.189 177.462 176.300 -0.046 0.000 0.917 56 R CA 0.356 56.459 56.100 0.006 0.000 1.073 56 R CB -0.252 30.051 30.300 0.004 0.000 1.056 56 R HN 0.607 nan 8.270 nan 0.000 0.506 57 G N 1.117 109.893 108.800 -0.040 0.000 2.246 57 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.273 57 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.273 57 G C 0.751 175.540 174.900 -0.185 0.000 1.055 57 G CA 0.303 45.355 45.100 -0.079 0.000 0.851 57 G HN 0.192 nan 8.290 nan 0.000 0.500 58 V N -1.141 118.625 119.914 -0.247 0.000 2.295 58 V HA 0.037 4.156 4.120 -0.002 0.000 0.246 58 V C 1.479 177.284 176.094 -0.482 0.000 1.049 58 V CA 1.680 63.703 62.300 -0.462 0.000 1.024 58 V CB -0.372 31.001 31.823 -0.749 0.000 0.648 58 V HN 0.389 nan 8.190 nan 0.000 0.447 59 F N 0.492 120.254 119.950 -0.314 0.000 2.391 59 F HA 0.416 4.942 4.527 -0.002 0.000 0.359 59 F C 0.778 176.502 175.800 -0.127 0.000 1.122 59 F CA -0.409 57.466 58.000 -0.207 0.000 1.120 59 F CB 1.050 39.874 39.000 -0.293 0.000 1.142 59 F HN -0.042 nan 8.300 nan 0.000 0.483 60 L N 0.991 122.220 121.223 0.010 0.000 2.547 60 L HA 0.692 5.031 4.340 -0.002 0.000 0.218 60 L C 0.644 177.542 176.870 0.048 0.000 1.048 60 L CA -0.119 54.706 54.840 -0.026 0.000 0.859 60 L CB -0.214 41.738 42.059 -0.178 0.000 1.128 60 L HN 0.414 nan 8.230 nan 0.000 0.483 61 A N 0.338 123.228 122.820 0.118 0.000 2.346 61 A HA 0.801 5.120 4.320 -0.002 0.000 0.313 61 A C -0.996 176.762 177.584 0.290 0.000 1.140 61 A CA -0.374 51.767 52.037 0.174 0.000 0.826 61 A CB 1.409 20.478 19.000 0.115 0.000 1.332 61 A HN 0.250 nan 8.150 nan 0.000 0.457 62 E N 0.472 120.824 120.200 0.253 0.000 2.366 62 E HA 0.373 4.722 4.350 -0.002 0.000 0.278 62 E C -0.934 175.773 176.600 0.178 0.000 0.923 62 E CA -0.470 56.030 56.400 0.168 0.000 0.761 62 E CB 2.051 31.812 29.700 0.101 0.000 1.231 62 E HN 0.629 nan 8.360 nan 0.000 0.443 63 K N 1.102 121.569 120.400 0.112 0.000 2.274 63 K HA 0.267 4.585 4.320 -0.002 0.000 0.219 63 K C 0.379 177.011 176.600 0.053 0.000 1.058 63 K CA 0.363 56.712 56.287 0.104 0.000 0.920 63 K CB 0.413 32.967 32.500 0.091 0.000 1.124 63 K HN 0.311 nan 8.250 nan 0.000 0.464 64 S N 1.357 117.070 115.700 0.020 0.000 2.617 64 S HA 0.226 4.695 4.470 -0.002 0.000 0.237 64 S C 0.462 175.087 174.600 0.043 0.000 1.142 64 S CA -0.326 57.893 58.200 0.032 0.000 1.167 64 S CB 0.625 63.845 63.200 0.034 0.000 1.068 64 S HN 0.257 nan 8.310 nan 0.000 0.470 65 L N 1.105 122.350 121.223 0.037 0.000 2.056 65 L HA -0.118 4.221 4.340 -0.002 0.000 0.207 65 L C 1.662 178.583 176.870 0.085 0.000 1.078 65 L CA 1.539 56.410 54.840 0.052 0.000 0.749 65 L CB -0.129 41.956 42.059 0.044 0.000 0.901 65 L HN 0.304 nan 8.230 nan 0.000 0.433 66 D N 0.267 120.701 120.400 0.058 0.000 2.116 66 D HA -0.230 4.409 4.640 -0.002 0.000 0.193 66 D C 2.145 178.462 176.300 0.028 0.000 0.998 66 D CA 1.391 55.415 54.000 0.041 0.000 0.836 66 D CB -0.016 40.803 40.800 0.032 0.000 0.951 66 D HN 0.338 nan 8.370 nan 0.000 0.449 67 K N -0.369 120.053 120.400 0.036 0.000 2.057 67 K HA -0.130 4.188 4.320 -0.002 0.000 0.207 67 K C 2.124 178.725 176.600 0.003 0.000 1.049 67 K CA 0.626 56.922 56.287 0.016 0.000 0.931 67 K CB -0.292 32.224 32.500 0.027 0.000 0.714 67 K HN 0.108 nan 8.250 nan 0.000 0.440 68 F N 1.666 121.555 119.950 -0.101 0.000 2.186 68 F HA -0.122 4.404 4.527 -0.002 0.000 0.299 68 F C 1.709 177.390 175.800 -0.200 0.000 1.090 68 F CA 1.154 59.065 58.000 -0.149 0.000 1.307 68 F CB 0.021 38.926 39.000 -0.159 0.000 1.019 68 F HN -0.103 nan 8.300 nan 0.000 0.489 69 L N -0.391 120.814 121.223 -0.031 0.000 2.072 69 L HA -0.188 4.151 4.340 -0.002 0.000 0.205 69 L C 2.148 178.897 176.870 -0.200 0.000 1.079 69 L CA 1.107 55.852 54.840 -0.159 0.000 0.752 69 L CB -0.845 41.190 42.059 -0.041 0.000 0.906 69 L HN 0.013 nan 8.230 nan 0.000 0.436 70 D N 0.322 120.643 120.400 -0.131 0.000 2.133 70 D HA -0.213 4.426 4.640 -0.002 0.000 0.195 70 D C 1.722 177.911 176.300 -0.184 0.000 0.997 70 D CA 1.467 55.394 54.000 -0.122 0.000 0.840 70 D CB -0.178 40.575 40.800 -0.078 0.000 0.947 70 D HN 0.331 nan 8.370 nan 0.000 0.452 71 D N -0.098 120.139 120.400 -0.272 0.000 2.103 71 D HA -0.071 4.568 4.640 -0.002 0.000 0.199 71 D C 2.403 178.474 176.300 -0.381 0.000 0.978 71 D CA 0.317 54.123 54.000 -0.323 0.000 0.829 71 D CB -0.320 40.239 40.800 -0.403 0.000 0.981 71 D HN 0.052 nan 8.370 nan 0.000 0.464 72 V N 1.172 120.754 119.914 -0.555 0.000 2.287 72 V HA -0.260 3.859 4.120 -0.002 0.000 0.248 72 V C 2.460 178.378 176.094 -0.293 0.000 1.053 72 V CA 1.965 63.959 62.300 -0.510 0.000 1.027 72 V CB -0.508 30.862 31.823 -0.755 0.000 0.646 72 V HN 0.219 nan 8.190 nan 0.000 0.447 73 E N 0.309 120.362 120.200 -0.245 0.000 2.118 73 E HA -0.195 4.154 4.350 -0.002 0.000 0.195 73 E C 1.910 178.446 176.600 -0.108 0.000 0.992 73 E CA 1.250 57.567 56.400 -0.139 0.000 0.804 73 E CB -0.249 29.386 29.700 -0.108 0.000 0.741 73 E HN 0.595 nan 8.360 nan 0.000 0.458 74 A N -0.030 122.715 122.820 -0.124 0.000 2.261 74 A HA 0.192 4.511 4.320 -0.002 0.000 0.208 74 A C 1.217 178.748 177.584 -0.087 0.000 1.223 74 A CA 1.117 53.098 52.037 -0.093 0.000 0.833 74 A CB -1.000 17.944 19.000 -0.094 0.000 0.830 74 A HN 0.336 nan 8.150 nan 0.000 0.483 75 K N -0.012 120.329 120.400 -0.098 0.000 3.016 75 K HA -0.243 4.076 4.320 -0.002 0.000 0.262 75 K C 0.004 176.558 176.600 -0.076 0.000 1.043 75 K CA 2.151 58.392 56.287 -0.077 0.000 0.761 75 K CB -2.764 29.709 32.500 -0.044 0.000 1.230 75 K HN 0.795 nan 8.250 nan 0.000 0.485 76 K N 0.736 121.068 120.400 -0.114 0.000 2.154 76 K HA 0.329 4.648 4.320 -0.002 0.000 0.264 76 K C -2.055 174.486 176.600 -0.097 0.000 1.008 76 K CA -1.629 54.598 56.287 -0.101 0.000 0.937 76 K CB 0.982 33.404 32.500 -0.129 0.000 1.002 76 K HN 0.285 nan 8.250 nan 0.000 0.469 77 P HA -0.035 nan 4.420 nan 0.000 0.263 77 P C -0.898 176.367 177.300 -0.059 0.000 1.195 77 P CA 0.126 63.235 63.100 0.015 0.000 0.762 77 P CB 0.506 32.246 31.700 0.067 0.000 0.799 78 T N 0.601 115.162 114.554 0.010 0.000 2.821 78 T HA 0.783 5.132 4.350 -0.002 0.000 0.306 78 T C -0.806 174.072 174.700 0.298 0.000 1.313 78 T CA -0.840 61.262 62.100 0.003 0.000 1.012 78 T CB 1.568 70.238 68.868 -0.331 0.000 1.298 78 T HN 0.415 nan 8.240 nan 0.000 0.502 79 F N -0.615 119.437 119.950 0.170 0.000 2.665 79 F HA 0.803 5.329 4.527 -0.002 0.000 0.308 79 F C -2.029 173.884 175.800 0.189 0.000 1.112 79 F CA -1.630 56.496 58.000 0.211 0.000 0.972 79 F CB 0.972 40.125 39.000 0.254 0.000 1.295 79 F HN 0.641 nan 8.300 nan 0.000 0.440 80 I N 3.740 124.430 120.570 0.200 0.000 2.365 80 I HA 0.411 4.580 4.170 -0.002 0.000 0.291 80 I C -1.166 175.056 176.117 0.176 0.000 1.004 80 I CA -0.646 60.669 61.300 0.025 0.000 1.311 80 I CB 1.490 39.499 38.000 0.015 0.000 1.401 80 I HN 0.647 nan 8.210 nan 0.000 0.491 81 F N 7.714 127.610 119.950 -0.090 0.000 2.540 81 F HA 0.737 5.263 4.527 -0.001 0.000 0.317 81 F C -1.043 174.755 175.800 -0.003 0.000 1.104 81 F CA -0.698 57.317 58.000 0.026 0.000 0.913 81 F CB 1.163 40.209 39.000 0.075 0.000 1.170 81 F HN 0.164 nan 8.300 nan 0.000 0.450 82 I N 4.547 124.511 120.570 -1.009 0.000 2.865 82 I HA 0.403 4.572 4.170 -0.002 0.000 0.302 82 I C -1.431 173.971 176.117 -1.193 0.000 1.140 82 I CA -0.993 59.800 61.300 -0.845 0.000 1.021 82 I CB 2.424 40.204 38.000 -0.366 0.000 1.233 82 I HN 0.626 nan 8.210 nan 0.000 0.427 83 Q N 3.692 123.138 119.800 -0.589 0.000 2.353 83 Q HA 0.621 4.960 4.340 -0.002 0.000 0.268 83 Q C -1.675 174.278 176.000 -0.078 0.000 1.045 83 Q CA -1.159 54.483 55.803 -0.268 0.000 0.811 83 Q CB 3.125 31.903 28.738 0.067 0.000 1.305 83 Q HN 0.374 nan 8.270 nan 0.000 0.447 84 K N 2.454 122.826 120.400 -0.047 0.000 2.378 84 K HA 0.285 4.604 4.320 -0.002 0.000 0.252 84 K C -1.783 174.878 176.600 0.101 0.000 0.931 84 K CA -0.739 55.563 56.287 0.026 0.000 0.794 84 K CB 1.927 34.409 32.500 -0.030 0.000 1.181 84 K HN 0.718 nan 8.250 nan 0.000 0.425 85 Y N 5.121 125.434 120.300 0.022 0.000 2.404 85 Y HA 0.236 4.784 4.550 -0.002 0.000 0.344 85 Y C -2.031 173.887 175.900 0.031 0.000 0.970 85 Y CA -2.049 56.074 58.100 0.038 0.000 1.180 85 Y CB 0.835 39.329 38.460 0.057 0.000 1.138 85 Y HN 0.353 nan 8.280 nan 0.000 0.510 86 P HA 0.144 nan 4.420 nan 0.000 0.271 86 P C -1.291 175.907 177.300 -0.170 0.000 1.216 86 P CA 0.057 63.065 63.100 -0.153 0.000 0.771 86 P CB 1.390 33.006 31.700 -0.139 0.000 0.864 87 Q N 0.758 120.536 119.800 -0.038 0.000 2.553 87 Q HA 0.253 4.592 4.340 -0.002 0.000 0.293 87 Q C 0.792 176.805 176.000 0.021 0.000 1.038 87 Q CA -0.849 54.960 55.803 0.010 0.000 0.777 87 Q CB 2.477 31.271 28.738 0.094 0.000 1.487 87 Q HN 0.285 nan 8.270 nan 0.000 0.426 88 K N 0.550 120.974 120.400 0.039 0.000 2.021 88 K HA -0.001 4.318 4.320 -0.002 0.000 0.205 88 K C -0.294 176.333 176.600 0.046 0.000 1.047 88 K CA 1.095 57.410 56.287 0.047 0.000 0.943 88 K CB 0.364 32.895 32.500 0.052 0.000 0.725 88 K HN 0.445 nan 8.250 nan 0.000 0.439 89 E N 1.128 121.354 120.200 0.044 0.000 2.167 89 E HA 0.119 4.468 4.350 -0.002 0.000 0.284 89 E C -1.326 175.272 176.600 -0.003 0.000 1.016 89 E CA -0.449 55.970 56.400 0.032 0.000 0.817 89 E CB 1.972 31.701 29.700 0.049 0.000 1.080 89 E HN -0.071 nan 8.360 nan 0.000 0.397 90 V N 3.670 123.544 119.914 -0.067 0.000 2.339 90 V HA 0.253 4.372 4.120 -0.002 0.000 0.261 90 V C 0.540 176.584 176.094 -0.084 0.000 1.058 90 V CA -0.497 61.712 62.300 -0.151 0.000 0.897 90 V CB 0.425 31.959 31.823 -0.483 0.000 1.052 90 V HN 0.748 nan 8.190 nan 0.000 0.480 91 A N 4.367 127.175 122.820 -0.020 0.000 2.327 91 A HA 0.425 4.744 4.320 -0.002 0.000 0.255 91 A C 1.348 178.940 177.584 0.013 0.000 1.099 91 A CA -0.273 51.769 52.037 0.008 0.000 0.801 91 A CB 0.324 19.348 19.000 0.040 0.000 1.062 91 A HN 0.843 nan 8.150 nan 0.000 0.496 92 L N -0.220 121.003 121.223 0.001 0.000 2.083 92 L HA -0.188 4.151 4.340 -0.002 0.000 0.209 92 L C 2.478 179.420 176.870 0.121 0.000 1.083 92 L CA 2.013 56.837 54.840 -0.026 0.000 0.752 92 L CB -0.491 41.460 42.059 -0.179 0.000 0.899 92 L HN 0.960 nan 8.230 nan 0.000 0.433 93 E N -0.349 119.934 120.200 0.137 0.000 2.086 93 E HA -0.291 4.058 4.350 -0.002 0.000 0.200 93 E C 1.847 178.554 176.600 0.178 0.000 1.012 93 E CA 1.478 57.972 56.400 0.158 0.000 0.812 93 E CB -0.266 29.505 29.700 0.119 0.000 0.743 93 E HN 0.518 nan 8.360 nan 0.000 0.453 94 E N 0.490 120.783 120.200 0.157 0.000 2.171 94 E HA -0.230 4.118 4.350 -0.002 0.000 0.197 94 E C 1.821 178.550 176.600 0.215 0.000 0.997 94 E CA 0.966 57.452 56.400 0.144 0.000 0.810 94 E CB -0.473 29.277 29.700 0.083 0.000 0.738 94 E HN 0.470 nan 8.360 nan 0.000 0.467 95 Y N 0.916 121.336 120.300 0.199 0.000 2.193 95 Y HA -0.277 4.272 4.550 -0.002 0.000 0.285 95 Y C 2.152 178.256 175.900 0.340 0.000 1.166 95 Y CA 1.309 59.632 58.100 0.371 0.000 1.181 95 Y CB -0.161 38.570 38.460 0.451 0.000 0.976 95 Y HN -0.056 nan 8.280 nan 0.000 0.520 96 I N -0.074 120.770 120.570 0.456 0.000 2.069 96 I HA -0.399 3.770 4.170 -0.002 0.000 0.237 96 I C 2.767 179.095 176.117 0.352 0.000 1.053 96 I CA 2.467 63.989 61.300 0.371 0.000 1.311 96 I CB -1.165 36.709 38.000 -0.210 0.000 1.030 96 I HN 0.397 nan 8.210 nan 0.000 0.398 97 T N -0.971 113.720 114.554 0.228 0.000 2.833 97 T HA -0.134 4.215 4.350 -0.002 0.000 0.269 97 T C 1.937 176.683 174.700 0.076 0.000 1.054 97 T CA 1.221 63.490 62.100 0.280 0.000 1.135 97 T CB -0.870 68.135 68.868 0.228 0.000 0.869 97 T HN 0.253 nan 8.240 nan 0.000 0.466 98 L N 0.908 122.041 121.223 -0.150 0.000 1.976 98 L HA -0.042 4.297 4.340 -0.002 0.000 0.209 98 L C 3.064 179.596 176.870 -0.563 0.000 1.071 98 L CA 1.962 56.502 54.840 -0.499 0.000 0.746 98 L CB -0.712 40.639 42.059 -1.180 0.000 0.890 98 L HN 0.294 nan 8.230 nan 0.000 0.432 99 E N 0.431 120.297 120.200 -0.556 0.000 2.097 99 E HA -0.302 4.047 4.350 -0.002 0.000 0.196 99 E C 2.016 178.543 176.600 -0.121 0.000 1.000 99 E CA 1.717 58.003 56.400 -0.190 0.000 0.804 99 E CB -0.474 29.265 29.700 0.065 0.000 0.740 99 E HN 0.424 nan 8.360 nan 0.000 0.454 100 F N -0.250 119.567 119.950 -0.221 0.000 2.259 100 F HA 0.048 4.574 4.527 -0.002 0.000 0.298 100 F C 2.092 177.769 175.800 -0.204 0.000 1.088 100 F CA 0.825 58.647 58.000 -0.296 0.000 1.358 100 F CB -0.089 38.817 39.000 -0.156 0.000 1.040 100 F HN 0.188 nan 8.300 nan 0.000 0.505 101 A N 0.735 123.486 122.820 -0.115 0.000 1.877 101 A HA -0.210 4.109 4.320 -0.002 0.000 0.216 101 A C 2.306 179.850 177.584 -0.067 0.000 1.186 101 A CA 1.556 53.532 52.037 -0.102 0.000 0.620 101 A CB -0.850 18.185 19.000 0.058 0.000 0.822 101 A HN 0.410 nan 8.150 nan 0.000 0.443 102 R N -1.611 118.798 120.500 -0.152 0.000 2.096 102 R HA -0.239 4.100 4.340 -0.002 0.000 0.240 102 R C 2.098 178.261 176.300 -0.228 0.000 1.139 102 R CA 2.307 58.182 56.100 -0.375 0.000 0.952 102 R CB -0.646 29.275 30.300 -0.633 0.000 0.854 102 R HN 0.626 nan 8.270 nan 0.000 0.436 103 Y N 1.307 121.400 120.300 -0.344 0.000 2.128 103 Y HA -0.207 4.342 4.550 -0.002 0.000 0.284 103 Y C 2.015 177.659 175.900 -0.427 0.000 1.154 103 Y CA 1.769 59.660 58.100 -0.348 0.000 1.149 103 Y CB -0.593 37.591 38.460 -0.459 0.000 0.976 103 Y HN 0.054 nan 8.280 nan 0.000 0.505 104 L N 0.201 120.928 121.223 -0.826 0.000 2.046 104 L HA -0.260 4.079 4.340 -0.002 0.000 0.208 104 L C 2.784 179.323 176.870 -0.552 0.000 1.077 104 L CA 1.906 56.205 54.840 -0.900 0.000 0.747 104 L CB -0.709 40.968 42.059 -0.636 0.000 0.896 104 L HN 0.342 nan 8.230 nan 0.000 0.432 105 Q N 0.308 119.945 119.800 -0.272 0.000 2.030 105 Q HA -0.312 4.027 4.340 -0.002 0.000 0.204 105 Q C 1.845 177.761 176.000 -0.140 0.000 0.986 105 Q CA 2.478 58.232 55.803 -0.082 0.000 0.843 105 Q CB -0.101 28.674 28.738 0.061 0.000 0.904 105 Q HN 0.496 nan 8.270 nan 0.000 0.420 106 D N -0.485 119.792 120.400 -0.204 0.000 2.123 106 D HA -0.179 4.460 4.640 -0.002 0.000 0.196 106 D C 1.722 177.861 176.300 -0.268 0.000 0.992 106 D CA 1.770 55.664 54.000 -0.175 0.000 0.833 106 D CB -0.208 40.509 40.800 -0.138 0.000 0.954 106 D HN 0.388 nan 8.370 nan 0.000 0.455 107 A N -0.928 121.554 122.820 -0.564 0.000 1.933 107 A HA -0.051 4.268 4.320 -0.002 0.000 0.218 107 A C 1.888 179.142 177.584 -0.551 0.000 1.175 107 A CA 1.251 52.841 52.037 -0.746 0.000 0.628 107 A CB -0.753 17.393 19.000 -1.423 0.000 0.814 107 A HN 0.461 nan 8.150 nan 0.000 0.444 108 F N -2.507 117.351 119.950 -0.152 0.000 2.724 108 F HA 0.223 4.749 4.527 -0.002 0.000 0.306 108 F C 0.688 176.463 175.800 -0.040 0.000 1.100 108 F CA 0.067 58.020 58.000 -0.079 0.000 1.255 108 F CB 0.264 39.233 39.000 -0.053 0.000 1.072 108 F HN 0.243 nan 8.300 nan 0.000 0.589 109 N N 2.327 121.089 118.700 0.103 0.000 2.568 109 N HA -0.208 4.530 4.740 -0.002 0.000 0.277 109 N C -1.132 174.450 175.510 0.120 0.000 1.200 109 N CA 0.314 53.416 53.050 0.087 0.000 0.702 109 N CB -1.074 37.452 38.487 0.066 0.000 0.889 109 N HN 0.475 nan 8.380 nan 0.000 0.546 110 I N 0.474 121.128 120.570 0.141 0.000 2.827 110 I HA 0.221 4.390 4.170 -0.002 0.000 0.298 110 I C -0.056 176.169 176.117 0.181 0.000 1.235 110 I CA -0.940 60.465 61.300 0.175 0.000 1.021 110 I CB 1.828 39.970 38.000 0.237 0.000 1.259 110 I HN 0.378 nan 8.210 nan 0.000 0.427 111 Q N 3.541 123.469 119.800 0.214 0.000 2.337 111 Q HA 0.348 4.687 4.340 -0.002 0.000 0.270 111 Q C -1.652 174.473 176.000 0.208 0.000 1.002 111 Q CA 0.224 56.138 55.803 0.184 0.000 0.888 111 Q CB 1.126 29.964 28.738 0.166 0.000 1.222 111 Q HN 0.393 nan 8.270 nan 0.000 0.400 112 V N 6.166 126.151 119.914 0.118 0.000 2.495 112 V HA 0.512 4.631 4.120 -0.002 0.000 0.298 112 V C -0.325 175.771 176.094 0.003 0.000 1.031 112 V CA -0.614 61.733 62.300 0.079 0.000 0.871 112 V CB 1.576 33.397 31.823 -0.003 0.000 0.988 112 V HN 0.750 nan 8.190 nan 0.000 0.432 113 I N 5.744 126.354 120.570 0.068 0.000 2.466 113 I HA 0.545 4.714 4.170 -0.002 0.000 0.289 113 I C -0.854 175.243 176.117 -0.033 0.000 1.026 113 I CA -0.401 60.905 61.300 0.010 0.000 1.078 113 I CB 2.088 40.055 38.000 -0.055 0.000 1.249 113 I HN 0.389 nan 8.210 nan 0.000 0.429 114 I N 5.571 126.001 120.570 -0.233 0.000 2.447 114 I HA 0.285 4.454 4.170 -0.002 0.000 0.287 114 I C -0.433 175.340 176.117 -0.574 0.000 1.023 114 I CA -0.513 60.539 61.300 -0.413 0.000 1.083 114 I CB 2.007 39.764 38.000 -0.404 0.000 1.245 114 I HN 0.589 nan 8.210 nan 0.000 0.434 115 Q N 7.142 126.604 119.800 -0.563 0.000 2.303 115 Q HA 0.530 4.869 4.340 -0.002 0.000 0.257 115 Q C -1.245 174.521 176.000 -0.390 0.000 0.941 115 Q CA -0.549 54.815 55.803 -0.731 0.000 0.931 115 Q CB 1.447 30.126 28.738 -0.097 0.000 1.215 115 Q HN 0.606 nan 8.270 nan 0.000 0.437 116 I N 5.521 125.874 120.570 -0.361 0.000 2.315 116 I HA 0.129 4.298 4.170 -0.002 0.000 0.291 116 I C -0.009 176.083 176.117 -0.041 0.000 1.006 116 I CA -0.563 60.653 61.300 -0.140 0.000 1.265 116 I CB 1.202 39.140 38.000 -0.104 0.000 1.387 116 I HN 0.613 nan 8.210 nan 0.000 0.475 117 L N 6.262 127.483 121.223 -0.003 0.000 2.796 117 L HA 0.065 4.404 4.340 -0.002 0.000 0.235 117 L C 1.132 177.968 176.870 -0.057 0.000 1.344 117 L CA -0.360 54.502 54.840 0.037 0.000 1.245 117 L CB -0.701 41.452 42.059 0.158 0.000 1.556 117 L HN 0.664 nan 8.230 nan 0.000 0.423 118 D N -0.012 120.352 120.400 -0.060 0.000 2.104 118 D HA -0.270 4.369 4.640 -0.002 0.000 0.194 118 D C 1.422 177.636 176.300 -0.142 0.000 0.994 118 D CA 1.714 55.681 54.000 -0.055 0.000 0.830 118 D CB -0.162 40.702 40.800 0.107 0.000 0.959 118 D HN 0.488 nan 8.370 nan 0.000 0.452 119 D N 1.398 121.514 120.400 -0.474 0.000 2.123 119 D HA -0.205 4.434 4.640 -0.002 0.000 0.196 119 D C 2.289 178.497 176.300 -0.153 0.000 0.992 119 D CA 0.833 54.461 54.000 -0.620 0.000 0.833 119 D CB -0.900 39.376 40.800 -0.872 0.000 0.954 119 D HN 0.398 nan 8.370 nan 0.000 0.455 120 I N 0.005 120.549 120.570 -0.043 0.000 2.361 120 I HA -0.220 3.949 4.170 -0.002 0.000 0.251 120 I C 2.540 178.752 176.117 0.158 0.000 1.133 120 I CA 0.971 62.333 61.300 0.103 0.000 1.413 120 I CB -0.274 37.859 38.000 0.222 0.000 1.073 120 I HN -0.019 nan 8.210 nan 0.000 0.424 121 K N 1.229 121.634 120.400 0.007 0.000 2.002 121 K HA -0.142 4.176 4.320 -0.002 0.000 0.209 121 K C 1.994 178.626 176.600 0.053 0.000 1.048 121 K CA 1.425 57.677 56.287 -0.059 0.000 0.930 121 K CB -0.244 32.081 32.500 -0.292 0.000 0.714 121 K HN 0.041 nan 8.250 nan 0.000 0.438 122 V N 1.235 121.183 119.914 0.056 0.000 2.392 122 V HA -0.249 3.870 4.120 -0.002 0.000 0.249 122 V C 2.190 178.333 176.094 0.082 0.000 1.059 122 V CA 1.780 64.135 62.300 0.092 0.000 1.051 122 V CB -0.411 31.517 31.823 0.175 0.000 0.658 122 V HN 0.326 nan 8.190 nan 0.000 0.455 123 L N -0.037 121.231 121.223 0.075 0.000 2.313 123 L HA -0.009 4.330 4.340 -0.002 0.000 0.214 123 L C 1.509 178.427 176.870 0.080 0.000 1.119 123 L CA 0.770 55.647 54.840 0.063 0.000 0.809 123 L CB -0.411 41.673 42.059 0.042 0.000 0.933 123 L HN 0.367 nan 8.230 nan 0.000 0.449 124 N N 1.101 119.874 118.700 0.123 0.000 2.375 124 N HA 0.039 4.778 4.740 -0.002 0.000 0.220 124 N C 0.044 175.621 175.510 0.112 0.000 1.170 124 N CA 0.047 53.178 53.050 0.137 0.000 0.833 124 N CB 0.141 38.753 38.487 0.209 0.000 1.069 124 N HN 0.155 nan 8.380 nan 0.000 0.479 125 R N -0.124 120.426 120.500 0.084 0.000 3.722 125 R HA -0.213 4.126 4.340 -0.002 0.000 0.284 125 R C 0.091 176.434 176.300 0.072 0.000 1.165 125 R CA 0.827 56.967 56.100 0.067 0.000 0.779 125 R CB -1.504 28.828 30.300 0.053 0.000 1.179 125 R HN 0.451 nan 8.270 nan 0.000 0.491 126 E N -0.671 119.582 120.200 0.089 0.000 2.476 126 E HA 0.312 4.661 4.350 -0.002 0.000 0.199 126 E C 0.112 176.747 176.600 0.058 0.000 1.021 126 E CA 0.504 56.956 56.400 0.087 0.000 0.907 126 E CB 0.911 30.692 29.700 0.135 0.000 0.974 126 E HN 0.447 nan 8.360 nan 0.000 0.489 127 A N 0.595 123.445 122.820 0.049 0.000 2.594 127 A HA 0.372 4.691 4.320 -0.002 0.000 0.296 127 A C -0.155 177.454 177.584 0.041 0.000 1.056 127 A CA -0.876 51.183 52.037 0.037 0.000 0.693 127 A CB 0.763 19.776 19.000 0.022 0.000 1.278 127 A HN 0.057 nan 8.150 nan 0.000 0.408 128 T N -0.420 114.152 114.554 0.031 0.000 2.788 128 T HA 0.478 4.826 4.350 -0.002 0.000 0.287 128 T C 1.398 176.115 174.700 0.028 0.000 1.007 128 T CA 0.036 62.150 62.100 0.024 0.000 1.005 128 T CB 0.203 69.076 68.868 0.008 0.000 1.012 128 T HN 0.494 nan 8.240 nan 0.000 0.530 129 I N 1.348 121.918 120.570 0.001 0.000 2.264 129 I HA -0.219 3.950 4.170 -0.002 0.000 0.248 129 I C 2.201 178.301 176.117 -0.029 0.000 1.111 129 I CA 1.502 62.779 61.300 -0.038 0.000 1.382 129 I CB -0.554 37.321 38.000 -0.210 0.000 1.060 129 I HN 0.642 nan 8.210 nan 0.000 0.418 130 N N 0.765 119.448 118.700 -0.027 0.000 2.109 130 N HA -0.153 4.586 4.740 -0.002 0.000 0.188 130 N C 1.686 177.202 175.510 0.011 0.000 1.034 130 N CA 1.095 54.137 53.050 -0.013 0.000 0.846 130 N CB -0.281 38.197 38.487 -0.014 0.000 1.010 130 N HN 0.317 nan 8.380 nan 0.000 0.425 131 E N 0.534 120.743 120.200 0.015 0.000 2.070 131 E HA -0.208 4.141 4.350 -0.002 0.000 0.197 131 E C 1.908 178.524 176.600 0.028 0.000 1.004 131 E CA 1.373 57.786 56.400 0.023 0.000 0.805 131 E CB -0.203 29.511 29.700 0.023 0.000 0.744 131 E HN 0.422 nan 8.360 nan 0.000 0.451 132 A N 0.782 123.624 122.820 0.036 0.000 1.933 132 A HA -0.216 4.103 4.320 -0.002 0.000 0.218 132 A C 2.234 179.852 177.584 0.056 0.000 1.175 132 A CA 1.830 53.893 52.037 0.043 0.000 0.628 132 A CB -0.599 18.456 19.000 0.092 0.000 0.814 132 A HN 0.266 nan 8.150 nan 0.000 0.444 133 S N -0.428 115.310 115.700 0.063 0.000 2.368 133 S HA -0.201 4.268 4.470 -0.002 0.000 0.224 133 S C 2.084 176.716 174.600 0.053 0.000 1.029 133 S CA 1.852 60.090 58.200 0.065 0.000 0.988 133 S CB -0.316 62.910 63.200 0.044 0.000 0.838 133 S HN 0.584 nan 8.310 nan 0.000 0.462 134 K N 0.009 120.435 120.400 0.043 0.000 2.147 134 K HA -0.009 4.310 4.320 -0.002 0.000 0.205 134 K C 2.194 178.827 176.600 0.055 0.000 1.049 134 K CA 1.534 57.848 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 0.481 nan 8.250 nan 0.000 0.446 135 M N -0.414 119.215 119.600 0.047 0.000 2.156 135 M HA -0.103 4.376 4.480 -0.002 0.000 0.264 135 M C 2.166 178.501 176.300 0.057 0.000 1.067 135 M CA 1.377 56.707 55.300 0.050 0.000 1.131 135 M CB -0.022 32.588 32.600 0.017 0.000 1.368 135 M HN 0.014 nan 8.290 nan 0.000 0.416 136 S N 0.825 116.551 115.700 0.044 0.000 2.382 136 S HA -0.098 4.371 4.470 -0.002 0.000 0.228 136 S C 1.625 176.263 174.600 0.064 0.000 1.027 136 S CA 1.202 59.429 58.200 0.045 0.000 0.991 136 S CB -0.508 62.721 63.200 0.049 0.000 0.823 136 S HN 0.420 nan 8.310 nan 0.000 0.469 137 N N 1.910 120.652 118.700 0.070 0.000 2.058 137 N HA -0.097 4.641 4.740 -0.002 0.000 0.191 137 N C 1.273 176.834 175.510 0.085 0.000 1.037 137 N CA 1.352 54.446 53.050 0.074 0.000 0.848 137 N CB -0.732 37.794 38.487 0.066 0.000 1.021 137 N HN 0.296 nan 8.380 nan 0.000 0.422 138 D N 0.661 121.123 120.400 0.103 0.000 2.116 138 D HA -0.142 4.497 4.640 -0.002 0.000 0.193 138 D C 2.052 178.512 176.300 0.268 0.000 0.998 138 D CA 0.499 54.589 54.000 0.151 0.000 0.836 138 D CB -0.487 40.429 40.800 0.195 0.000 0.951 138 D HN 0.102 nan 8.370 nan 0.000 0.449 139 L N 0.611 121.979 121.223 0.242 0.000 1.990 139 L HA -0.167 4.172 4.340 -0.002 0.000 0.213 139 L C 2.305 179.300 176.870 0.209 0.000 1.072 139 L CA 1.652 56.645 54.840 0.255 0.000 0.755 139 L CB -0.680 41.441 42.059 0.103 0.000 0.889 139 L HN 0.029 nan 8.230 nan 0.000 0.432 140 M N -0.923 118.738 119.600 0.102 0.000 2.108 140 M HA -0.303 4.176 4.480 -0.002 0.000 0.257 140 M C 2.191 178.512 176.300 0.035 0.000 1.071 140 M CA 1.971 57.292 55.300 0.035 0.000 1.093 140 M CB -0.490 32.121 32.600 0.019 0.000 1.345 140 M HN 0.248 nan 8.290 nan 0.000 0.403 141 K N -0.556 119.866 120.400 0.037 0.000 2.057 141 K HA -0.169 4.150 4.320 -0.002 0.000 0.207 141 K C 1.774 178.345 176.600 -0.048 0.000 1.049 141 K CA 1.559 57.805 56.287 -0.067 0.000 0.931 141 K CB -0.329 32.084 32.500 -0.145 0.000 0.714 141 K HN 0.305 nan 8.250 nan 0.000 0.440 142 Y N 1.157 121.509 120.300 0.087 0.000 2.224 142 Y HA -0.176 4.373 4.550 -0.002 0.000 0.289 142 Y C 2.126 178.250 175.900 0.373 0.000 1.146 142 Y CA 1.081 59.322 58.100 0.234 0.000 1.182 142 Y CB -0.262 38.368 38.460 0.283 0.000 0.983 142 Y HN -0.003 nan 8.280 nan 0.000 0.524 143 I N -0.666 120.150 120.570 0.411 0.000 2.163 143 I HA -0.298 3.871 4.170 -0.002 0.000 0.240 143 I C 2.040 178.425 176.117 0.446 0.000 1.081 143 I CA 1.250 62.783 61.300 0.388 0.000 1.353 143 I CB -0.508 37.540 38.000 0.079 0.000 1.054 143 I HN 0.160 nan 8.210 nan 0.000 0.407 144 L N 0.644 121.965 121.223 0.164 0.000 2.191 144 L HA -0.191 4.148 4.340 -0.002 0.000 0.212 144 L C 2.786 179.704 176.870 0.080 0.000 1.103 144 L CA 0.978 55.874 54.840 0.093 0.000 0.769 144 L CB -0.705 41.290 42.059 -0.106 0.000 0.908 144 L HN 0.257 nan 8.230 nan 0.000 0.438 145 A N 0.014 122.836 122.820 0.003 0.000 1.978 145 A HA -0.218 4.100 4.320 -0.002 0.000 0.220 145 A C 1.952 179.431 177.584 -0.174 0.000 1.170 145 A CA 1.439 53.343 52.037 -0.221 0.000 0.636 145 A CB -0.847 17.862 19.000 -0.485 0.000 0.810 145 A HN 0.377 nan 8.150 nan 0.000 0.448 146 F N -0.095 119.859 119.950 0.007 0.000 2.494 146 F HA 0.166 4.692 4.527 -0.002 0.000 0.298 146 F C 1.765 177.426 175.800 -0.232 0.000 1.106 146 F CA 0.980 58.909 58.000 -0.117 0.000 1.452 146 F CB -0.401 38.455 39.000 -0.239 0.000 1.085 146 F HN 0.383 nan 8.300 nan 0.000 0.569 147 G N 0.598 109.424 108.800 0.043 0.000 2.417 147 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.291 147 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.291 147 G C -0.110 174.787 174.900 -0.004 0.000 1.094 147 G CA -0.612 44.506 45.100 0.030 0.000 1.146 147 G HN 0.197 nan 8.290 nan 0.000 0.519 148 F N -0.077 119.930 119.950 0.095 0.000 2.368 148 F HA 0.417 4.943 4.527 -0.002 0.000 0.308 148 F C 1.147 177.003 175.800 0.093 0.000 1.198 148 F CA -0.553 57.493 58.000 0.078 0.000 1.130 148 F CB 0.532 39.569 39.000 0.061 0.000 1.300 148 F HN 0.228 nan 8.300 nan 0.000 0.537 149 N N 1.485 120.366 118.700 0.302 0.000 2.421 149 N HA -0.014 4.725 4.740 -0.002 0.000 0.260 149 N C 0.504 176.164 175.510 0.250 0.000 1.173 149 N CA 0.288 53.467 53.050 0.214 0.000 0.960 149 N CB 0.057 38.638 38.487 0.157 0.000 1.273 149 N HN 0.549 nan 8.380 nan 0.000 0.497 150 E N 1.366 121.724 120.200 0.264 0.000 2.338 150 E HA -0.127 4.222 4.350 -0.002 0.000 0.197 150 E C 0.066 176.825 176.600 0.264 0.000 1.007 150 E CA 0.655 57.254 56.400 0.333 0.000 0.849 150 E CB 0.288 30.224 29.700 0.393 0.000 0.774 150 E HN 0.590 nan 8.360 nan 0.000 0.506 151 D N 0.849 121.358 120.400 0.182 0.000 2.317 151 D HA -0.038 4.601 4.640 -0.002 0.000 0.211 151 D C 0.691 177.075 176.300 0.139 0.000 0.966 151 D CA 0.922 55.002 54.000 0.133 0.000 0.876 151 D CB 0.176 41.030 40.800 0.090 0.000 0.927 151 D HN 0.115 nan 8.370 nan 0.000 0.519 152 K N -0.046 120.449 120.400 0.159 0.000 2.792 152 K HA 0.193 4.511 4.320 -0.002 0.000 0.207 152 K C -0.530 176.158 176.600 0.146 0.000 1.103 152 K CA -0.064 56.309 56.287 0.144 0.000 1.048 152 K CB 1.376 33.950 32.500 0.124 0.000 0.777 152 K HN -0.166 nan 8.250 nan 0.000 0.468 153 T N 1.021 115.689 114.554 0.190 0.000 2.906 153 T HA 0.290 4.638 4.350 -0.002 0.000 0.302 153 T C -1.466 173.398 174.700 0.274 0.000 1.002 153 T CA -0.520 61.656 62.100 0.127 0.000 0.988 153 T CB 0.651 69.528 68.868 0.016 0.000 0.972 153 T HN 0.080 nan 8.240 nan 0.000 0.447 154 F N 5.154 125.091 119.950 -0.021 0.000 2.361 154 F HA 0.664 5.190 4.527 -0.002 0.000 0.364 154 F C -1.002 174.828 175.800 0.049 0.000 1.117 154 F CA -1.796 56.232 58.000 0.047 0.000 1.071 154 F CB 0.261 39.133 39.000 -0.214 0.000 1.188 154 F HN 0.438 nan 8.300 nan 0.000 0.464 155 I N 8.262 128.701 120.570 -0.218 0.000 2.378 155 I HA 0.346 4.515 4.170 -0.002 0.000 0.291 155 I C -1.142 174.737 176.117 -0.398 0.000 0.992 155 I CA -0.967 60.136 61.300 -0.328 0.000 1.154 155 I CB 1.257 39.156 38.000 -0.168 0.000 1.315 155 I HN 0.572 nan 8.210 nan 0.000 0.448 156 Y N 2.987 122.983 120.300 -0.506 0.000 2.581 156 Y HA 0.793 5.342 4.550 -0.001 0.000 0.345 156 Y C -0.400 175.448 175.900 -0.087 0.000 1.036 156 Y CA -1.237 56.650 58.100 -0.355 0.000 1.042 156 Y CB 1.212 39.322 38.460 -0.583 0.000 1.289 156 Y HN 0.538 nan 8.280 nan 0.000 0.471 157 T N -1.198 113.498 114.554 0.236 0.000 2.895 157 T HA 0.288 4.637 4.350 -0.002 0.000 0.283 157 T C 0.039 175.000 174.700 0.434 0.000 1.014 157 T CA -0.462 61.767 62.100 0.215 0.000 1.037 157 T CB 1.559 70.532 68.868 0.176 0.000 1.006 157 T HN 0.693 nan 8.240 nan 0.000 0.468 158 D N 0.762 121.371 120.400 0.348 0.000 2.092 158 D HA -0.101 4.538 4.640 -0.002 0.000 0.193 158 D C 1.633 178.170 176.300 0.395 0.000 0.994 158 D CA 1.688 55.951 54.000 0.438 0.000 0.828 158 D CB -0.464 40.494 40.800 0.264 0.000 0.963 158 D HN 0.780 nan 8.370 nan 0.000 0.450 159 Y N 0.811 121.252 120.300 0.236 0.000 2.241 159 Y HA -0.217 4.331 4.550 -0.002 0.000 0.286 159 Y C 2.648 178.643 175.900 0.159 0.000 1.166 159 Y CA 1.153 59.329 58.100 0.127 0.000 1.203 159 Y CB 0.062 38.554 38.460 0.054 0.000 0.977 159 Y HN 0.058 nan 8.280 nan 0.000 0.529 160 Q N -0.776 119.241 119.800 0.362 0.000 2.245 160 Q HA -0.207 4.132 4.340 -0.002 0.000 0.201 160 Q C 1.212 177.391 176.000 0.299 0.000 0.955 160 Q CA 1.227 57.195 55.803 0.275 0.000 0.870 160 Q CB -0.177 28.704 28.738 0.240 0.000 0.945 160 Q HN 0.662 nan 8.270 nan 0.000 0.461 161 Y N -0.545 119.888 120.300 0.221 0.000 2.444 161 Y HA 0.144 4.693 4.550 -0.002 0.000 0.249 161 Y C 1.328 177.309 175.900 0.135 0.000 1.134 161 Y CA -0.637 57.531 58.100 0.114 0.000 1.261 161 Y CB -0.035 38.399 38.460 -0.043 0.000 1.143 161 Y HN 0.059 nan 8.280 nan 0.000 0.523 162 F N 0.322 120.291 119.950 0.032 0.000 2.091 162 F HA -0.138 4.388 4.527 -0.002 0.000 0.299 162 F C 2.391 178.134 175.800 -0.096 0.000 1.103 162 F CA 2.229 60.228 58.000 -0.002 0.000 1.228 162 F CB -0.595 38.430 39.000 0.042 0.000 0.984 162 F HN 0.116 nan 8.300 nan 0.000 0.477 163 G N -0.015 108.840 108.800 0.091 0.000 2.469 163 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.219 163 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.219 163 G C 1.691 176.514 174.900 -0.129 0.000 1.150 163 G CA 0.760 45.871 45.100 0.018 0.000 0.763 163 G HN 0.211 nan 8.290 nan 0.000 0.561 164 K N -0.459 119.730 120.400 -0.352 0.000 2.360 164 K HA 0.073 4.392 4.320 -0.002 0.000 0.201 164 K C 2.027 178.385 176.600 -0.404 0.000 1.046 164 K CA 0.734 56.764 56.287 -0.428 0.000 0.945 164 K CB -0.048 31.995 32.500 -0.762 0.000 0.750 164 K HN 0.484 nan 8.250 nan 0.000 0.464 165 M N -1.063 118.274 119.600 -0.438 0.000 2.304 165 M HA 0.018 4.497 4.480 -0.002 0.000 0.281 165 M C 1.521 177.676 176.300 -0.242 0.000 1.014 165 M CA 0.081 55.176 55.300 -0.342 0.000 1.054 165 M CB 0.271 32.644 32.600 -0.378 0.000 1.551 165 M HN -0.069 nan 8.290 nan 0.000 0.548 166 Y N 1.561 121.654 120.300 -0.346 0.000 2.145 166 Y HA -0.195 4.354 4.550 -0.002 0.000 0.286 166 Y C 1.993 177.818 175.900 -0.126 0.000 1.145 166 Y CA 2.017 59.951 58.100 -0.278 0.000 1.148 166 Y CB -0.409 38.001 38.460 -0.084 0.000 0.981 166 Y HN 0.148 nan 8.280 nan 0.000 0.507 167 R N -0.494 119.882 120.500 -0.208 0.000 2.133 167 R HA -0.225 4.114 4.340 -0.002 0.000 0.245 167 R C 2.592 178.766 176.300 -0.209 0.000 1.137 167 R CA 2.622 58.571 56.100 -0.251 0.000 0.947 167 R CB -1.168 29.065 30.300 -0.112 0.000 0.865 167 R HN 0.543 nan 8.270 nan 0.000 0.437 168 T N -1.327 113.152 114.554 -0.125 0.000 3.067 168 T HA 0.076 4.425 4.350 -0.002 0.000 0.261 168 T C 1.800 176.493 174.700 -0.011 0.000 1.110 168 T CA 0.509 62.590 62.100 -0.031 0.000 1.113 168 T CB -0.110 68.744 68.868 -0.024 0.000 0.917 168 T HN 0.159 nan 8.240 nan 0.000 0.499 169 I N 2.373 122.893 120.570 -0.083 0.000 2.142 169 I HA -0.160 4.008 4.170 -0.002 0.000 0.240 169 I C 3.048 179.140 176.117 -0.042 0.000 1.078 169 I CA 1.636 62.917 61.300 -0.031 0.000 1.343 169 I CB -0.461 37.512 38.000 -0.045 0.000 1.046 169 I HN 0.455 nan 8.210 nan 0.000 0.405 170 S N 1.016 116.595 115.700 -0.201 0.000 2.400 170 S HA -0.178 4.291 4.470 -0.002 0.000 0.232 170 S C 1.965 176.504 174.600 -0.102 0.000 1.025 170 S CA 0.947 59.027 58.200 -0.200 0.000 0.993 170 S CB -0.623 62.313 63.200 -0.439 0.000 0.808 170 S HN 0.227 nan 8.310 nan 0.000 0.478 171 L N 1.507 122.674 121.223 -0.093 0.000 2.046 171 L HA 0.052 4.391 4.340 -0.002 0.000 0.208 171 L C 2.766 179.602 176.870 -0.056 0.000 1.077 171 L CA 1.062 55.857 54.840 -0.075 0.000 0.747 171 L CB -1.072 40.947 42.059 -0.067 0.000 0.896 171 L HN 0.247 nan 8.230 nan 0.000 0.432 172 V N -0.707 119.210 119.914 0.005 0.000 2.407 172 V HA -0.261 3.858 4.120 -0.002 0.000 0.248 172 V C 2.387 178.516 176.094 0.058 0.000 1.055 172 V CA 1.467 63.795 62.300 0.047 0.000 1.049 172 V CB -0.534 31.375 31.823 0.142 0.000 0.662 172 V HN 0.483 nan 8.190 nan 0.000 0.455 173 E N 0.167 120.404 120.200 0.061 0.000 2.038 173 E HA -0.285 4.064 4.350 -0.002 0.000 0.195 173 E C 2.302 178.932 176.600 0.050 0.000 1.000 173 E CA 1.411 57.858 56.400 0.077 0.000 0.803 173 E CB -0.233 29.517 29.700 0.084 0.000 0.750 173 E HN 0.487 nan 8.360 nan 0.000 0.448 174 K N 0.493 120.901 120.400 0.013 0.000 2.160 174 K HA -0.164 4.155 4.320 -0.002 0.000 0.206 174 K C 1.892 178.489 176.600 -0.004 0.000 1.047 174 K CA 1.256 57.541 56.287 -0.003 0.000 0.930 174 K CB -0.052 32.428 32.500 -0.034 0.000 0.720 174 K HN 0.085 nan 8.250 nan 0.000 0.450 175 A N 0.466 123.278 122.820 -0.014 0.000 2.178 175 A HA -0.006 4.313 4.320 -0.002 0.000 0.211 175 A C 0.852 178.445 177.584 0.016 0.000 1.157 175 A CA 0.834 52.856 52.037 -0.026 0.000 0.780 175 A CB -0.043 18.912 19.000 -0.076 0.000 0.828 175 A HN 0.417 nan 8.150 nan 0.000 0.476 176 T N -1.370 113.218 114.554 0.056 0.000 2.770 176 T HA 0.680 5.029 4.350 -0.002 0.000 0.283 176 T C -0.197 174.572 174.700 0.115 0.000 0.988 176 T CA -0.085 62.070 62.100 0.092 0.000 0.957 176 T CB 1.216 70.165 68.868 0.135 0.000 0.930 176 T HN 0.591 nan 8.240 nan 0.000 0.443 177 A N 3.847 126.733 122.820 0.110 0.000 2.388 177 A HA 0.431 4.750 4.320 -0.002 0.000 0.257 177 A C 0.787 178.486 177.584 0.192 0.000 1.095 177 A CA -0.740 51.379 52.037 0.135 0.000 0.791 177 A CB -0.045 19.016 19.000 0.102 0.000 1.029 177 A HN 1.049 nan 8.150 nan 0.000 0.489 178 Y N 3.203 123.571 120.300 0.114 0.000 2.114 178 Y HA -0.327 4.221 4.550 -0.002 0.000 0.282 178 Y C 2.120 178.129 175.900 0.181 0.000 1.165 178 Y CA 2.955 61.149 58.100 0.156 0.000 1.148 178 Y CB -0.251 38.281 38.460 0.121 0.000 0.972 178 Y HN 0.860 nan 8.280 nan 0.000 0.504 179 N N -0.126 118.603 118.700 0.048 0.000 2.289 179 N HA -0.152 4.587 4.740 -0.002 0.000 0.184 179 N C 1.482 176.972 175.510 -0.033 0.000 1.016 179 N CA 1.746 54.767 53.050 -0.048 0.000 0.872 179 N CB -1.178 37.343 38.487 0.056 0.000 0.973 179 N HN 0.333 nan 8.380 nan 0.000 0.433 180 V N -0.413 119.517 119.914 0.027 0.000 2.759 180 V HA -0.043 4.076 4.120 -0.002 0.000 0.256 180 V C 1.996 178.136 176.094 0.078 0.000 1.080 180 V CA 0.986 63.316 62.300 0.050 0.000 1.101 180 V CB -0.128 31.736 31.823 0.070 0.000 0.698 180 V HN 0.267 nan 8.190 nan 0.000 0.477 181 V N -1.187 118.781 119.914 0.090 0.000 3.307 181 V HA 0.025 4.144 4.120 -0.002 0.000 0.244 181 V C 2.530 178.703 176.094 0.133 0.000 1.196 181 V CA 1.267 63.705 62.300 0.230 0.000 1.132 181 V CB 0.227 32.292 31.823 0.402 0.000 0.875 181 V HN 0.560 nan 8.190 nan 0.000 0.468 182 Q N 0.413 120.132 119.800 -0.135 0.000 2.547 182 Q HA -0.058 4.281 4.340 -0.002 0.000 0.217 182 Q C -0.872 175.051 176.000 -0.128 0.000 0.978 182 Q CA 1.261 56.934 55.803 -0.217 0.000 0.962 182 Q CB -1.299 27.040 28.738 -0.667 0.000 0.990 182 Q HN 0.656 nan 8.270 nan 0.000 0.538 183 P HA 0.137 nan 4.420 nan 0.000 0.218 183 P C 0.979 178.206 177.300 -0.120 0.000 1.140 183 P CA -0.031 63.026 63.100 -0.072 0.000 0.883 183 P CB -0.037 31.647 31.700 -0.027 0.000 0.828 184 F N -0.029 119.761 119.950 -0.266 0.000 2.293 184 F HA 0.098 4.624 4.527 -0.002 0.000 0.300 184 F C 0.235 175.549 175.800 -0.809 0.000 1.086 184 F CA 0.961 58.661 58.000 -0.499 0.000 1.375 184 F CB -0.050 38.608 39.000 -0.571 0.000 1.045 184 F HN -0.286 nan 8.300 nan 0.000 0.516 185 F N -0.439 119.286 119.950 -0.376 0.000 2.538 185 F HA 0.328 4.854 4.527 -0.002 0.000 0.325 185 F C 0.356 175.809 175.800 -0.578 0.000 1.066 185 F CA -1.260 56.374 58.000 -0.608 0.000 0.946 185 F CB 0.382 38.784 39.000 -0.998 0.000 1.199 185 F HN -0.373 nan 8.300 nan 0.000 0.473 186 N N 2.737 121.318 118.700 -0.198 0.000 3.124 186 N HA 0.172 4.911 4.740 -0.002 0.000 0.284 186 N C -0.970 174.588 175.510 0.080 0.000 1.209 186 N CA -0.037 52.969 53.050 -0.074 0.000 1.149 186 N CB -0.130 38.338 38.487 -0.031 0.000 1.434 186 N HN 0.456 nan 8.380 nan 0.000 0.529 187 F N 0.343 120.404 119.950 0.185 0.000 2.543 187 F HA 0.021 4.547 4.527 -0.002 0.000 0.375 187 F C 1.703 177.659 175.800 0.260 0.000 1.075 187 F CA -0.091 58.050 58.000 0.235 0.000 1.225 187 F CB 1.044 40.254 39.000 0.350 0.000 1.099 187 F HN 0.243 nan 8.300 nan 0.000 0.561 188 E N 2.697 123.155 120.200 0.431 0.000 2.538 188 E HA -0.039 4.309 4.350 -0.002 0.000 0.207 188 E C 0.324 177.162 176.600 0.398 0.000 1.002 188 E CA -0.154 56.454 56.400 0.346 0.000 0.952 188 E CB 0.155 29.981 29.700 0.210 0.000 1.031 188 E HN 0.782 nan 8.360 nan 0.000 0.476 189 Y N -0.990 119.397 120.300 0.145 0.000 4.885 189 Y HA -0.401 4.148 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 1.413 59.544 58.100 0.050 0.000 1.930 189 Y CB -2.177 36.312 38.460 0.047 0.000 1.403 189 Y HN 0.144 nan 8.280 nan 0.000 0.507 190 S N -0.894 114.602 115.700 -0.340 0.000 2.503 190 S HA 0.120 4.589 4.470 -0.002 0.000 0.217 190 S C 0.427 174.967 174.600 -0.101 0.000 0.999 190 S CA 0.310 58.335 58.200 -0.292 0.000 0.914 190 S CB 0.047 63.093 63.200 -0.257 0.000 0.782 190 S HN 0.487 nan 8.310 nan 0.000 0.520 191 D N 3.791 124.185 120.400 -0.011 0.000 2.449 191 D HA 0.140 4.779 4.640 -0.002 0.000 0.236 191 D C 0.225 176.506 176.300 -0.032 0.000 1.149 191 D CA 0.375 54.388 54.000 0.021 0.000 0.878 191 D CB 0.262 41.125 40.800 0.104 0.000 1.198 191 D HN 0.708 nan 8.370 nan 0.000 0.446 192 N N 1.083 119.762 118.700 -0.034 0.000 2.508 192 N HA 0.010 4.749 4.740 -0.002 0.000 0.264 192 N C 1.297 176.756 175.510 -0.086 0.000 1.216 192 N CA -0.387 52.633 53.050 -0.050 0.000 0.943 192 N CB 0.690 39.160 38.487 -0.029 0.000 1.113 192 N HN 0.411 nan 8.380 nan 0.000 0.447 193 I N 0.573 121.096 120.570 -0.078 0.000 2.113 193 I HA -0.334 3.835 4.170 -0.002 0.000 0.242 193 I C 2.247 178.304 176.117 -0.100 0.000 1.057 193 I CA 2.130 63.375 61.300 -0.090 0.000 1.314 193 I CB -0.813 37.153 38.000 -0.055 0.000 1.022 193 I HN 0.919 nan 8.210 nan 0.000 0.408 194 G N 0.123 108.883 108.800 -0.068 0.000 2.418 194 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.217 194 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.217 194 G C 1.689 176.539 174.900 -0.083 0.000 1.158 194 G CA 0.896 45.965 45.100 -0.052 0.000 0.771 194 G HN 0.321 nan 8.290 nan 0.000 0.545 195 K N -0.052 120.285 120.400 -0.105 0.000 2.074 195 K HA -0.017 4.302 4.320 -0.002 0.000 0.209 195 K C 2.507 178.854 176.600 -0.421 0.000 1.048 195 K CA 1.039 57.241 56.287 -0.142 0.000 0.926 195 K CB -0.263 32.196 32.500 -0.069 0.000 0.713 195 K HN 0.349 nan 8.250 nan 0.000 0.444 196 L N -0.257 120.623 121.223 -0.572 0.000 2.093 196 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 196 L C 2.421 179.075 176.870 -0.360 0.000 1.085 196 L CA 1.156 55.480 54.840 -0.860 0.000 0.755 196 L CB -0.481 41.293 42.059 -0.475 0.000 0.904 196 L HN 0.239 nan 8.230 nan 0.000 0.435 197 A N -0.444 122.282 122.820 -0.156 0.000 2.169 197 A HA -0.036 4.283 4.320 -0.002 0.000 0.212 197 A C 2.387 180.002 177.584 0.053 0.000 1.153 197 A CA 0.925 52.961 52.037 -0.001 0.000 0.756 197 A CB -0.287 18.738 19.000 0.041 0.000 0.813 197 A HN 0.391 nan 8.150 nan 0.000 0.471 198 S N 1.537 117.238 115.700 0.002 0.000 2.372 198 S HA -0.169 4.299 4.470 -0.002 0.000 0.227 198 S C -0.383 174.288 174.600 0.119 0.000 1.044 198 S CA 1.877 60.112 58.200 0.058 0.000 1.050 198 S CB -1.771 61.429 63.200 0.001 0.000 0.901 198 S HN 0.474 nan 8.310 nan 0.000 0.447 199 P HA -0.088 nan 4.420 nan 0.000 0.217 199 P C 1.560 179.069 177.300 0.348 0.000 1.148 199 P CA 1.367 64.630 63.100 0.272 0.000 0.834 199 P CB -0.223 31.697 31.700 0.367 0.000 0.783 200 S N -0.555 115.301 115.700 0.259 0.000 2.369 200 S HA -0.203 4.266 4.470 -0.002 0.000 0.225 200 S C 1.822 176.568 174.600 0.245 0.000 1.043 200 S CA 1.450 59.792 58.200 0.236 0.000 1.074 200 S CB -1.221 62.099 63.200 0.200 0.000 0.962 200 S HN 0.138 nan 8.310 nan 0.000 0.433 201 I N 1.205 121.928 120.570 0.255 0.000 2.335 201 I HA -0.241 3.928 4.170 -0.002 0.000 0.251 201 I C 2.259 178.551 176.117 0.291 0.000 1.129 201 I CA 1.250 62.713 61.300 0.272 0.000 1.402 201 I CB -0.334 37.864 38.000 0.331 0.000 1.069 201 I HN 0.320 nan 8.210 nan 0.000 0.424 202 M N -0.512 119.278 119.600 0.318 0.000 2.388 202 M HA -0.074 4.405 4.480 -0.002 0.000 0.265 202 M C 2.367 178.880 176.300 0.354 0.000 1.088 202 M CA 1.727 57.250 55.300 0.372 0.000 1.134 202 M CB -0.462 32.380 32.600 0.403 0.000 1.384 202 M HN 0.413 nan 8.290 nan 0.000 0.447 203 T N -1.613 113.122 114.554 0.300 0.000 3.010 203 T HA 0.190 4.539 4.350 -0.002 0.000 0.252 203 T C 1.921 176.696 174.700 0.126 0.000 1.047 203 T CA 0.716 62.900 62.100 0.141 0.000 1.140 203 T CB -0.218 68.712 68.868 0.103 0.000 0.885 203 T HN 0.257 nan 8.240 nan 0.000 0.464 204 A N 2.330 125.286 122.820 0.226 0.000 1.978 204 A HA -0.018 4.301 4.320 -0.002 0.000 0.220 204 A C 2.593 180.251 177.584 0.122 0.000 1.170 204 A CA 2.061 54.260 52.037 0.270 0.000 0.636 204 A CB -1.172 17.925 19.000 0.163 0.000 0.810 204 A HN 0.808 nan 8.150 nan 0.000 0.448 205 S N -0.857 114.872 115.700 0.049 0.000 2.595 205 S HA 0.038 4.507 4.470 -0.002 0.000 0.235 205 S C 1.191 175.549 174.600 -0.403 0.000 0.974 205 S CA 1.067 59.254 58.200 -0.022 0.000 0.942 205 S CB -0.511 62.848 63.200 0.266 0.000 0.766 205 S HN 0.549 nan 8.310 nan 0.000 0.536 206 M N 0.760 120.034 119.600 -0.542 0.000 2.549 206 M HA 0.427 4.906 4.480 -0.002 0.000 0.273 206 M C -1.209 174.677 176.300 -0.689 0.000 1.213 206 M CA -0.031 54.816 55.300 -0.755 0.000 0.976 206 M CB 0.056 32.190 32.600 -0.778 0.000 1.457 206 M HN 0.158 nan 8.290 nan 0.000 0.485 207 F N -0.859 119.115 119.950 0.040 0.000 2.547 207 F HA 0.270 4.796 4.527 -0.001 0.000 0.316 207 F C 1.307 177.116 175.800 0.015 0.000 1.121 207 F CA -1.252 56.715 58.000 -0.054 0.000 0.911 207 F CB 1.495 40.277 39.000 -0.363 0.000 1.179 207 F HN 0.026 nan 8.300 nan 0.000 0.443 208 S N 0.870 116.717 115.700 0.246 0.000 2.419 208 S HA -0.252 4.216 4.470 -0.002 0.000 0.235 208 S C 1.512 176.201 174.600 0.149 0.000 1.019 208 S CA 1.451 59.762 58.200 0.184 0.000 0.982 208 S CB -0.321 62.808 63.200 -0.118 0.000 0.789 208 S HN 0.746 nan 8.310 nan 0.000 0.490 209 Q N 1.459 121.206 119.800 -0.089 0.000 2.297 209 Q HA 0.050 4.388 4.340 -0.002 0.000 0.208 209 Q C 2.243 178.174 176.000 -0.116 0.000 0.981 209 Q CA 1.550 57.261 55.803 -0.153 0.000 0.876 209 Q CB -0.585 27.885 28.738 -0.446 0.000 0.921 209 Q HN 0.650 nan 8.270 nan 0.000 0.446 210 S N -0.778 114.800 115.700 -0.204 0.000 2.522 210 S HA -0.025 4.444 4.470 -0.002 0.000 0.227 210 S C -0.314 174.070 174.600 -0.360 0.000 0.986 210 S CA 0.460 58.430 58.200 -0.382 0.000 0.929 210 S CB 0.092 62.895 63.200 -0.661 0.000 0.769 210 S HN 0.356 nan 8.310 nan 0.000 0.529 211 Y N 0.945 121.374 120.300 0.215 0.000 2.495 211 Y HA 0.281 4.830 4.550 -0.002 0.000 0.362 211 Y C 1.355 177.391 175.900 0.227 0.000 0.956 211 Y CA -1.179 57.094 58.100 0.288 0.000 1.127 211 Y CB -0.369 38.192 38.460 0.168 0.000 1.173 211 Y HN 0.142 nan 8.280 nan 0.000 0.639 212 S N -2.168 113.678 115.700 0.244 0.000 2.474 212 S HA -0.250 4.219 4.470 -0.002 0.000 0.235 212 S C 1.632 176.237 174.600 0.008 0.000 0.997 212 S CA 1.526 59.800 58.200 0.124 0.000 0.949 212 S CB -0.370 62.873 63.200 0.072 0.000 0.766 212 S HN 0.703 nan 8.310 nan 0.000 0.517 213 H N 0.492 119.458 119.070 -0.174 0.000 2.524 213 H HA 0.189 4.744 4.556 -0.002 0.000 0.282 213 H C 0.827 175.633 175.328 -0.870 0.000 1.016 213 H CA 1.061 56.724 56.048 -0.642 0.000 1.270 213 H CB -0.187 28.819 29.762 -1.259 0.000 1.394 213 H HN 0.532 nan 8.280 nan 0.000 0.568 214 F N -1.785 117.807 119.950 -0.596 0.000 2.727 214 F HA 0.264 4.790 4.527 -0.002 0.000 0.302 214 F C -0.390 174.782 175.800 -1.046 0.000 1.107 214 F CA -0.311 57.114 58.000 -0.958 0.000 1.277 214 F CB 0.648 38.875 39.000 -1.289 0.000 1.079 214 F HN -0.088 nan 8.300 nan 0.000 0.594 215 F N -1.164 118.802 119.950 0.027 0.000 2.588 215 F HA 0.435 4.961 4.527 -0.002 0.000 0.314 215 F C 0.845 176.635 175.800 -0.017 0.000 1.069 215 F CA -1.098 56.909 58.000 0.011 0.000 0.931 215 F CB 1.683 40.712 39.000 0.047 0.000 1.260 215 F HN -0.401 nan 8.300 nan 0.000 0.465 216 S N -0.875 114.935 115.700 0.182 0.000 2.593 216 S HA 0.173 4.642 4.470 -0.002 0.000 0.235 216 S C 0.260 174.908 174.600 0.079 0.000 1.059 216 S CA -0.137 58.114 58.200 0.085 0.000 0.953 216 S CB 0.396 63.613 63.200 0.030 0.000 0.897 216 S HN 0.449 nan 8.310 nan 0.000 0.507 217 S N 2.415 118.171 115.700 0.093 0.000 2.747 217 S HA 0.595 5.064 4.470 -0.002 0.000 0.300 217 S C -2.808 171.817 174.600 0.041 0.000 1.121 217 S CA -1.251 56.980 58.200 0.052 0.000 0.995 217 S CB 0.366 63.584 63.200 0.031 0.000 1.113 217 S HN 0.021 nan 8.310 nan 0.000 0.547 218 P HA 0.382 nan 4.420 nan 0.000 0.269 218 P C -1.486 175.770 177.300 -0.073 0.000 1.209 218 P CA -0.041 63.048 63.100 -0.019 0.000 0.776 218 P CB 0.330 32.035 31.700 0.007 0.000 0.876 219 A N 2.730 125.456 122.820 -0.158 0.000 2.359 219 A HA 0.451 4.770 4.320 -0.002 0.000 0.303 219 A C -0.142 177.377 177.584 -0.109 0.000 1.066 219 A CA -0.782 51.114 52.037 -0.233 0.000 0.730 219 A CB 1.177 19.757 19.000 -0.700 0.000 1.211 219 A HN 0.371 nan 8.150 nan 0.000 0.439 220 R N 0.333 120.780 120.500 -0.088 0.000 2.640 220 R HA 0.151 4.490 4.340 -0.002 0.000 0.270 220 R C -0.474 175.743 176.300 -0.139 0.000 1.024 220 R CA 0.389 56.460 56.100 -0.048 0.000 1.085 220 R CB 0.695 30.986 30.300 -0.015 0.000 0.963 220 R HN 0.728 nan 8.270 nan 0.000 0.426 221 C N 5.696 124.848 119.300 -0.246 0.000 2.345 221 C HA 0.413 4.872 4.460 -0.002 0.000 0.323 221 C C -0.654 174.083 174.990 -0.422 0.000 1.276 221 C CA -0.958 57.656 59.018 -0.673 0.000 1.543 221 C CB 0.382 27.673 27.740 -0.748 0.000 2.211 221 C HN 0.643 nan 8.230 nan 0.000 0.493 222 L N 8.495 129.389 121.223 -0.548 0.000 2.283 222 L HA 0.619 4.958 4.340 -0.002 0.000 0.281 222 L C -0.414 176.232 176.870 -0.374 0.000 1.033 222 L CA 0.122 54.569 54.840 -0.654 0.000 0.848 222 L CB 0.839 42.100 42.059 -1.329 0.000 1.226 222 L HN 0.555 nan 8.230 nan 0.000 0.429 223 V N 6.056 125.821 119.914 -0.248 0.000 2.607 223 V HA 0.408 4.527 4.120 -0.002 0.000 0.289 223 V C 0.344 176.347 176.094 -0.152 0.000 1.053 223 V CA -0.557 61.709 62.300 -0.057 0.000 0.996 223 V CB 1.507 33.394 31.823 0.107 0.000 0.995 223 V HN 0.601 nan 8.190 nan 0.000 0.476 224 L N 4.022 125.216 121.223 -0.048 0.000 2.329 224 L HA 0.775 5.114 4.340 -0.002 0.000 0.279 224 L C -0.688 176.244 176.870 0.104 0.000 1.014 224 L CA -0.255 54.614 54.840 0.049 0.000 0.814 224 L CB 1.825 43.975 42.059 0.151 0.000 1.257 224 L HN 0.625 nan 8.230 nan 0.000 0.424 225 D N 0.234 120.698 120.400 0.107 0.000 2.728 225 D HA 0.100 4.739 4.640 -0.002 0.000 0.249 225 D C -1.274 174.911 176.300 -0.192 0.000 1.225 225 D CA -0.345 53.687 54.000 0.053 0.000 0.748 225 D CB 2.328 43.205 40.800 0.128 0.000 1.326 225 D HN 0.326 nan 8.370 nan 0.000 0.426 226 S N 1.244 116.740 115.700 -0.339 0.000 2.564 226 S HA 0.139 4.608 4.470 -0.002 0.000 0.278 226 S C 1.719 176.261 174.600 -0.095 0.000 1.333 226 S CA -0.367 57.423 58.200 -0.682 0.000 1.048 226 S CB 0.409 63.406 63.200 -0.338 0.000 0.900 226 S HN 0.460 nan 8.310 nan 0.000 0.505 227 I N 5.061 125.569 120.570 -0.103 0.000 2.315 227 I HA -0.187 3.982 4.170 -0.002 0.000 0.251 227 I C 2.361 178.441 176.117 -0.061 0.000 1.125 227 I CA 1.793 63.058 61.300 -0.057 0.000 1.392 227 I CB -0.298 37.646 38.000 -0.094 0.000 1.065 227 I HN 0.932 nan 8.210 nan 0.000 0.424 228 K N 0.541 120.909 120.400 -0.053 0.000 2.248 228 K HA -0.278 4.041 4.320 -0.002 0.000 0.208 228 K C 0.697 177.335 176.600 0.064 0.000 1.044 228 K CA 2.204 58.463 56.287 -0.047 0.000 0.933 228 K CB -0.220 32.249 32.500 -0.051 0.000 0.723 228 K HN 0.480 nan 8.250 nan 0.000 0.475 229 N N -0.130 118.688 118.700 0.197 0.000 2.235 229 N HA 0.032 4.771 4.740 -0.002 0.000 0.231 229 N C 0.970 176.717 175.510 0.394 0.000 1.177 229 N CA 0.176 53.475 53.050 0.416 0.000 0.874 229 N CB 0.968 39.740 38.487 0.475 0.000 1.097 229 N HN -0.037 nan 8.380 nan 0.000 0.518 230 V N 1.086 121.087 119.914 0.145 0.000 2.380 230 V HA -0.281 3.838 4.120 -0.002 0.000 0.251 230 V C 2.365 178.521 176.094 0.104 0.000 1.063 230 V CA 1.720 63.995 62.300 -0.042 0.000 1.055 230 V CB -0.439 31.136 31.823 -0.413 0.000 0.657 230 V HN 0.355 nan 8.190 nan 0.000 0.455 231 Q N -1.142 118.725 119.800 0.111 0.000 2.084 231 Q HA -0.198 4.141 4.340 -0.002 0.000 0.202 231 Q C 2.216 178.168 176.000 -0.080 0.000 0.978 231 Q CA 1.843 57.685 55.803 0.064 0.000 0.844 231 Q CB -0.299 28.541 28.738 0.171 0.000 0.898 231 Q HN 0.655 nan 8.270 nan 0.000 0.426 232 F N 1.284 120.880 119.950 -0.591 0.000 2.126 232 F HA -0.250 4.276 4.527 -0.002 0.000 0.299 232 F C 2.114 177.704 175.800 -0.350 0.000 1.096 232 F CA 1.584 59.069 58.000 -0.859 0.000 1.255 232 F CB -0.307 37.881 39.000 -1.354 0.000 0.997 232 F HN 0.180 nan 8.300 nan 0.000 0.479 233 H N -0.919 118.052 119.070 -0.164 0.000 2.421 233 H HA -0.078 4.477 4.556 -0.002 0.000 0.298 233 H C 2.364 177.624 175.328 -0.113 0.000 1.087 233 H CA 1.490 57.458 56.048 -0.134 0.000 1.330 233 H CB -0.317 29.524 29.762 0.132 0.000 1.388 233 H HN 0.263 nan 8.280 nan 0.000 0.526 234 S N 0.464 116.185 115.700 0.035 0.000 2.423 234 S HA -0.048 4.421 4.470 -0.002 0.000 0.231 234 S C 2.326 176.903 174.600 -0.040 0.000 1.014 234 S CA 0.445 58.653 58.200 0.012 0.000 0.965 234 S CB 0.002 63.211 63.200 0.016 0.000 0.785 234 S HN 0.311 nan 8.310 nan 0.000 0.495 235 I N 1.410 121.910 120.570 -0.116 0.000 2.202 235 I HA -0.160 4.009 4.170 -0.002 0.000 0.242 235 I C 2.062 178.102 176.117 -0.128 0.000 1.091 235 I CA 1.301 62.530 61.300 -0.118 0.000 1.368 235 I CB -0.483 37.425 38.000 -0.152 0.000 1.058 235 I HN 0.250 nan 8.210 nan 0.000 0.410 236 I N 0.928 121.346 120.570 -0.253 0.000 2.264 236 I HA -0.320 3.848 4.170 -0.002 0.000 0.248 236 I C 2.022 178.165 176.117 0.044 0.000 1.111 236 I CA 1.367 62.580 61.300 -0.145 0.000 1.382 236 I CB -0.521 37.297 38.000 -0.302 0.000 1.060 236 I HN 0.230 nan 8.210 nan 0.000 0.418 237 D N 0.561 120.977 120.400 0.028 0.000 2.123 237 D HA -0.220 4.419 4.640 -0.002 0.000 0.196 237 D C 2.250 178.582 176.300 0.053 0.000 0.992 237 D CA 1.274 55.315 54.000 0.069 0.000 0.833 237 D CB -0.230 40.602 40.800 0.054 0.000 0.954 237 D HN 0.382 nan 8.370 nan 0.000 0.455 238 Q N -0.379 119.433 119.800 0.020 0.000 2.167 238 Q HA -0.033 4.306 4.340 -0.002 0.000 0.202 238 Q C 2.305 178.301 176.000 -0.007 0.000 0.970 238 Q CA 0.633 56.439 55.803 0.005 0.000 0.855 238 Q CB 0.061 28.799 28.738 -0.001 0.000 0.911 238 Q HN 0.354 nan 8.270 nan 0.000 0.438 239 I N 0.152 120.726 120.570 0.008 0.000 2.202 239 I HA -0.267 3.902 4.170 -0.002 0.000 0.242 239 I C 2.382 178.452 176.117 -0.079 0.000 1.091 239 I CA 0.857 62.145 61.300 -0.019 0.000 1.368 239 I CB -0.456 37.569 38.000 0.042 0.000 1.058 239 I HN 0.168 nan 8.210 nan 0.000 0.410 240 A N 1.123 123.967 122.820 0.040 0.000 1.903 240 A HA -0.306 4.013 4.320 -0.002 0.000 0.219 240 A C 2.450 179.990 177.584 -0.073 0.000 1.191 240 A CA 3.043 55.089 52.037 0.015 0.000 0.638 240 A CB -1.421 17.737 19.000 0.264 0.000 0.823 240 A HN 0.560 nan 8.150 nan 0.000 0.451 241 T N -2.116 112.416 114.554 -0.036 0.000 2.737 241 T HA -0.151 4.198 4.350 -0.002 0.000 0.265 241 T C 1.861 176.495 174.700 -0.109 0.000 1.038 241 T CA 2.083 64.151 62.100 -0.053 0.000 1.144 241 T CB -1.507 67.347 68.868 -0.023 0.000 0.866 241 T HN 0.710 nan 8.240 nan 0.000 0.434 242 T N -0.107 114.376 114.554 -0.119 0.000 3.098 242 T HA 0.194 4.543 4.350 -0.002 0.000 0.266 242 T C 1.532 176.091 174.700 -0.235 0.000 1.145 242 T CA 0.433 62.449 62.100 -0.139 0.000 1.092 242 T CB -0.546 68.261 68.868 -0.102 0.000 0.908 242 T HN 0.408 nan 8.240 nan 0.000 0.526 243 L N -0.093 120.904 121.223 -0.375 0.000 2.766 243 L HA 0.337 4.675 4.340 -0.002 0.000 0.242 243 L C 0.283 176.774 176.870 -0.632 0.000 1.136 243 L CA -0.273 54.173 54.840 -0.657 0.000 0.933 243 L CB -0.060 41.262 42.059 -1.227 0.000 1.241 243 L HN 0.158 nan 8.230 nan 0.000 0.522 244 N N -0.381 118.119 118.700 -0.334 0.000 2.741 244 N HA -0.195 4.543 4.740 -0.002 0.000 0.250 244 N C -0.276 175.230 175.510 -0.007 0.000 1.115 244 N CA 0.900 53.861 53.050 -0.148 0.000 0.724 244 N CB -1.289 37.139 38.487 -0.099 0.000 1.090 244 N HN 0.121 nan 8.380 nan 0.000 0.558 245 F N 0.834 120.673 119.950 -0.184 0.000 2.362 245 F HA 0.481 5.006 4.527 -0.002 0.000 0.311 245 F C 1.670 177.454 175.800 -0.026 0.000 1.161 245 F CA -1.231 56.652 58.000 -0.194 0.000 1.085 245 F CB 0.297 38.918 39.000 -0.633 0.000 1.311 245 F HN -0.176 nan 8.300 nan 0.000 0.524 246 I N 1.054 121.803 120.570 0.298 0.000 2.371 246 I HA 0.135 4.304 4.170 -0.002 0.000 0.290 246 I C -0.027 176.271 176.117 0.301 0.000 1.028 246 I CA -0.566 60.870 61.300 0.226 0.000 1.345 246 I CB 0.520 38.609 38.000 0.147 0.000 1.407 246 I HN 0.363 nan 8.210 nan 0.000 0.501 247 Q N 7.391 127.309 119.800 0.197 0.000 2.244 247 Q HA 0.116 4.455 4.340 -0.002 0.000 0.278 247 Q C -2.188 173.871 176.000 0.098 0.000 1.093 247 Q CA -1.535 54.369 55.803 0.168 0.000 0.916 247 Q CB 0.071 28.873 28.738 0.106 0.000 1.159 247 Q HN 0.321 nan 8.270 nan 0.000 0.384 248 P HA -0.059 nan 4.420 nan 0.000 0.267 248 P C -0.427 176.841 177.300 -0.054 0.000 1.205 248 P CA -0.067 62.998 63.100 -0.059 0.000 0.765 248 P CB 0.591 32.211 31.700 -0.133 0.000 0.828 249 T N 0.818 115.319 114.554 -0.087 0.000 2.907 249 T HA 0.411 4.760 4.350 -0.002 0.000 0.298 249 T C -0.256 174.297 174.700 -0.244 0.000 1.017 249 T CA -0.336 61.692 62.100 -0.120 0.000 1.118 249 T CB 0.040 68.854 68.868 -0.090 0.000 0.948 249 T HN 0.086 nan 8.240 nan 0.000 0.531 250 V N 4.692 124.435 119.914 -0.285 0.000 2.686 250 V HA 0.478 4.597 4.120 -0.002 0.000 0.306 250 V C -0.300 175.435 176.094 -0.598 0.000 1.065 250 V CA -0.979 60.997 62.300 -0.540 0.000 0.894 250 V CB 1.785 33.115 31.823 -0.822 0.000 1.004 250 V HN 0.902 nan 8.190 nan 0.000 0.424 251 L N 4.459 125.357 121.223 -0.543 0.000 2.322 251 L HA 0.648 4.987 4.340 -0.002 0.000 0.281 251 L C -1.193 175.552 176.870 -0.208 0.000 1.014 251 L CA -0.253 54.438 54.840 -0.248 0.000 0.815 251 L CB 1.647 43.670 42.059 -0.060 0.000 1.247 251 L HN 0.469 nan 8.230 nan 0.000 0.421 252 F N 0.813 120.855 119.950 0.154 0.000 2.469 252 F HA 0.404 4.930 4.527 -0.002 0.000 0.332 252 F C 0.401 176.121 175.800 -0.134 0.000 1.103 252 F CA -0.734 57.254 58.000 -0.020 0.000 0.979 252 F CB 1.215 40.152 39.000 -0.105 0.000 1.137 252 F HN 0.488 nan 8.300 nan 0.000 0.463 253 H N -0.213 118.712 119.070 -0.242 0.000 2.533 253 H HA 0.756 5.311 4.556 -0.002 0.000 0.343 253 H C -0.239 174.849 175.328 -0.400 0.000 1.160 253 H CA -1.209 54.426 56.048 -0.689 0.000 1.218 253 H CB 0.290 29.243 29.762 -1.349 0.000 1.566 253 H HN 0.675 nan 8.280 nan 0.000 0.522 254 K N 2.581 122.819 120.400 -0.270 0.000 2.380 254 K HA 0.175 4.494 4.320 -0.002 0.000 0.267 254 K C 0.405 177.028 176.600 0.038 0.000 0.990 254 K CA -0.328 55.808 56.287 -0.252 0.000 0.946 254 K CB -0.258 32.012 32.500 -0.384 0.000 0.937 254 K HN 0.673 nan 8.250 nan 0.000 0.491 255 M N 1.635 121.324 119.600 0.149 0.000 2.248 255 M HA 0.083 4.562 4.480 -0.002 0.000 0.345 255 M C -0.167 176.183 176.300 0.083 0.000 1.243 255 M CA -0.343 55.049 55.300 0.154 0.000 1.090 255 M CB 0.430 33.154 32.600 0.206 0.000 1.683 255 M HN 0.344 nan 8.290 nan 0.000 0.450 256 V N 7.172 127.125 119.914 0.064 0.000 2.385 256 V HA 0.249 4.367 4.120 -0.002 0.000 0.269 256 V C -1.659 174.478 176.094 0.072 0.000 1.043 256 V CA -1.285 61.030 62.300 0.025 0.000 0.906 256 V CB 0.828 32.679 31.823 0.047 0.000 0.995 256 V HN 0.700 nan 8.190 nan 0.000 0.467 257 P HA 0.296 nan 4.420 nan 0.000 0.279 257 P C -0.293 177.024 177.300 0.028 0.000 1.239 257 P CA -0.385 62.736 63.100 0.035 0.000 0.789 257 P CB 1.083 32.785 31.700 0.004 0.000 0.933 258 L N 2.152 123.380 121.223 0.008 0.000 2.474 258 L HA 0.105 4.444 4.340 -0.002 0.000 0.259 258 L C 2.104 178.980 176.870 0.010 0.000 1.232 258 L CA -0.497 54.350 54.840 0.012 0.000 0.821 258 L CB -0.091 41.969 42.059 0.002 0.000 1.108 258 L HN 0.331 nan 8.230 nan 0.000 0.495 259 L N 0.336 121.577 121.223 0.031 0.000 2.633 259 L HA -0.084 4.255 4.340 -0.002 0.000 0.235 259 L C 1.780 178.708 176.870 0.096 0.000 1.163 259 L CA 0.388 55.261 54.840 0.055 0.000 0.859 259 L CB -0.265 41.823 42.059 0.049 0.000 0.973 259 L HN 0.642 nan 8.230 nan 0.000 0.451 260 S N -0.369 115.364 115.700 0.054 0.000 2.593 260 S HA 0.328 4.797 4.470 -0.002 0.000 0.217 260 S C 0.894 175.445 174.600 -0.082 0.000 0.966 260 S CA 0.429 58.671 58.200 0.070 0.000 0.914 260 S CB 0.263 63.468 63.200 0.008 0.000 0.776 260 S HN 0.565 nan 8.310 nan 0.000 0.523 261 G N 0.154 108.851 108.800 -0.172 0.000 2.907 261 G HA2 0.075 4.034 3.960 -0.002 0.000 0.686 261 G HA3 0.075 4.034 3.960 -0.002 0.000 0.686 261 G C 0.045 174.768 174.900 -0.294 0.000 1.115 261 G CA -0.668 44.198 45.100 -0.391 0.000 0.760 261 G HN 0.727 nan 8.290 nan 0.000 0.620 262 V N -0.142 119.616 119.914 -0.261 0.000 0.476 262 V HA -0.354 3.765 4.120 -0.002 0.000 0.092 262 V C 2.545 178.427 176.094 -0.355 0.000 2.421 262 V CA 3.216 65.374 62.300 -0.236 0.000 3.656 262 V CB -1.817 29.861 31.823 -0.242 0.000 0.936 262 V HN 2.684 nan 8.190 nan 0.000 0.982 263 T N -2.238 112.015 114.554 -0.502 0.000 3.069 263 T HA 0.304 4.652 4.350 -0.002 0.000 0.252 263 T C 0.248 174.263 174.700 -1.141 0.000 1.053 263 T CA 0.496 62.161 62.100 -0.724 0.000 0.964 263 T CB 0.042 68.634 68.868 -0.461 0.000 1.005 263 T HN 0.576 nan 8.240 nan 0.000 0.532 264 K N 0.986 120.855 120.400 -0.884 0.000 2.265 264 K HA 0.481 4.800 4.320 -0.002 0.000 0.267 264 K C -1.113 175.151 176.600 -0.560 0.000 0.994 264 K CA -0.727 55.170 56.287 -0.651 0.000 0.860 264 K CB 1.081 33.401 32.500 -0.300 0.000 1.099 264 K HN 0.082 nan 8.250 nan 0.000 0.448 265 F N 0.819 120.742 119.950 -0.045 0.000 2.698 265 F HA 0.148 4.674 4.527 -0.002 0.000 0.304 265 F C 0.372 176.168 175.800 -0.006 0.000 1.108 265 F CA -0.847 57.133 58.000 -0.033 0.000 1.263 265 F CB 0.017 38.991 39.000 -0.043 0.000 1.013 265 F HN 0.429 nan 8.300 nan 0.000 0.532 266 D N 0.676 121.147 120.400 0.119 0.000 2.273 266 D HA -0.009 4.630 4.640 -0.002 0.000 0.247 266 D C 0.354 176.703 176.300 0.082 0.000 1.313 266 D CA 0.094 54.145 54.000 0.085 0.000 0.974 266 D CB 0.908 41.735 40.800 0.045 0.000 1.157 266 D HN 0.081 nan 8.370 nan 0.000 0.533 267 I N 0.964 121.570 120.570 0.060 0.000 2.315 267 I HA 0.187 4.356 4.170 -0.002 0.000 0.291 267 I C -2.309 173.847 176.117 0.065 0.000 1.006 267 I CA -2.174 59.161 61.300 0.059 0.000 1.265 267 I CB 1.277 39.304 38.000 0.046 0.000 1.387 267 I HN -0.017 nan 8.210 nan 0.000 0.475 268 P HA 0.051 nan 4.420 nan 0.000 0.261 268 P C -0.954 176.389 177.300 0.073 0.000 1.183 268 P CA 0.162 63.303 63.100 0.070 0.000 0.761 268 P CB 0.583 32.324 31.700 0.069 0.000 0.785 269 S N 1.074 116.822 115.700 0.080 0.000 2.794 269 S HA 0.330 4.799 4.470 -0.002 0.000 0.299 269 S C 0.800 175.454 174.600 0.090 0.000 1.179 269 S CA -0.470 57.787 58.200 0.096 0.000 0.838 269 S CB 1.134 64.408 63.200 0.124 0.000 1.206 269 S HN 0.250 nan 8.310 nan 0.000 0.523 270 D N -0.006 120.448 120.400 0.089 0.000 2.149 270 D HA -0.136 4.503 4.640 -0.002 0.000 0.198 270 D C 1.650 177.943 176.300 -0.011 0.000 0.990 270 D CA 1.796 55.808 54.000 0.020 0.000 0.839 270 D CB -0.386 40.403 40.800 -0.019 0.000 0.948 270 D HN 0.623 nan 8.370 nan 0.000 0.460 271 H N -0.457 118.626 119.070 0.021 0.000 2.387 271 H HA -0.060 4.494 4.556 -0.002 0.000 0.299 271 H C 1.584 176.923 175.328 0.019 0.000 1.090 271 H CA 1.412 57.471 56.048 0.019 0.000 1.332 271 H CB 0.172 29.947 29.762 0.021 0.000 1.386 271 H HN 0.260 nan 8.280 nan 0.000 0.516 272 N N 0.334 119.116 118.700 0.138 0.000 2.368 272 N HA -0.052 4.687 4.740 -0.002 0.000 0.178 272 N C 1.117 176.657 175.510 0.051 0.000 1.021 272 N CA 0.647 53.748 53.050 0.085 0.000 0.875 272 N CB 0.339 38.870 38.487 0.073 0.000 1.020 272 N HN 0.201 nan 8.380 nan 0.000 0.433 273 S N -0.281 115.444 115.700 0.041 0.000 2.704 273 S HA 0.579 5.047 4.470 -0.002 0.000 0.296 273 S C -0.480 174.118 174.600 -0.003 0.000 1.138 273 S CA -0.922 57.288 58.200 0.017 0.000 0.875 273 S CB 1.195 64.409 63.200 0.022 0.000 1.151 273 S HN 0.013 nan 8.310 nan 0.000 0.500 274 I N 1.747 122.299 120.570 -0.030 0.000 2.634 274 I HA 0.201 4.369 4.170 -0.002 0.000 0.284 274 I C -0.734 175.364 176.117 -0.033 0.000 1.124 274 I CA -0.659 60.615 61.300 -0.043 0.000 1.417 274 I CB 0.450 38.397 38.000 -0.089 0.000 1.396 274 I HN 0.414 nan 8.210 nan 0.000 0.571 275 L N 6.114 127.330 121.223 -0.013 0.000 2.322 275 L HA 0.288 4.627 4.340 -0.002 0.000 0.279 275 L C 0.835 177.716 176.870 0.020 0.000 1.036 275 L CA -0.147 54.694 54.840 0.001 0.000 0.807 275 L CB 1.335 43.406 42.059 0.020 0.000 1.226 275 L HN 0.538 nan 8.230 nan 0.000 0.433 276 L N 1.039 122.274 121.223 0.021 0.000 2.549 276 L HA -0.121 4.218 4.340 -0.002 0.000 0.230 276 L C 1.598 178.624 176.870 0.259 0.000 1.162 276 L CA 0.917 55.812 54.840 0.092 0.000 0.834 276 L CB -0.373 41.725 42.059 0.065 0.000 0.947 276 L HN 0.868 nan 8.230 nan 0.000 0.452 277 S N -3.215 112.613 115.700 0.213 0.000 2.597 277 S HA 0.106 4.575 4.470 -0.002 0.000 0.224 277 S C 0.348 175.017 174.600 0.116 0.000 0.955 277 S CA -0.660 57.672 58.200 0.220 0.000 0.933 277 S CB -0.166 63.167 63.200 0.222 0.000 0.788 277 S HN 0.139 nan 8.310 nan 0.000 0.488 278 D N 2.843 123.293 120.400 0.082 0.000 2.304 278 D HA 0.350 4.989 4.640 -0.002 0.000 0.247 278 D C 0.099 176.420 176.300 0.034 0.000 1.089 278 D CA -0.247 53.779 54.000 0.043 0.000 0.910 278 D CB 0.590 41.402 40.800 0.021 0.000 1.199 278 D HN 0.142 nan 8.370 nan 0.000 0.426 279 N N 0.044 118.755 118.700 0.019 0.000 2.267 279 N HA 0.025 4.764 4.740 -0.002 0.000 0.226 279 N C 0.926 176.440 175.510 0.007 0.000 1.314 279 N CA -0.036 53.020 53.050 0.010 0.000 0.887 279 N CB 0.403 38.892 38.487 0.003 0.000 1.120 279 N HN 0.438 nan 8.380 nan 0.000 0.440 280 A N 1.730 124.551 122.820 0.003 0.000 1.858 280 A HA -0.232 4.087 4.320 -0.002 0.000 0.216 280 A C 1.795 179.377 177.584 -0.003 0.000 1.190 280 A CA 2.059 54.096 52.037 0.001 0.000 0.617 280 A CB -0.525 18.474 19.000 -0.002 0.000 0.827 280 A HN 0.817 nan 8.150 nan 0.000 0.443 281 K N -0.432 119.965 120.400 -0.005 0.000 2.097 281 K HA -0.158 4.160 4.320 -0.002 0.000 0.206 281 K C 2.020 178.614 176.600 -0.010 0.000 1.049 281 K CA 1.507 57.789 56.287 -0.008 0.000 0.933 281 K CB -0.348 32.148 32.500 -0.008 0.000 0.717 281 K HN 0.580 nan 8.250 nan 0.000 0.442 282 Q N 1.071 120.866 119.800 -0.009 0.000 2.079 282 Q HA -0.091 4.248 4.340 -0.002 0.000 0.200 282 Q C 2.313 178.303 176.000 -0.016 0.000 0.974 282 Q CA 1.484 57.280 55.803 -0.013 0.000 0.840 282 Q CB -0.147 28.585 28.738 -0.009 0.000 0.898 282 Q HN 0.155 nan 8.270 nan 0.000 0.430 283 V N 1.213 121.119 119.914 -0.013 0.000 2.261 283 V HA -0.291 3.827 4.120 -0.002 0.000 0.246 283 V C 2.211 178.291 176.094 -0.023 0.000 1.047 283 V CA 2.118 64.405 62.300 -0.021 0.000 1.015 283 V CB -0.619 31.195 31.823 -0.016 0.000 0.642 283 V HN 0.429 nan 8.190 nan 0.000 0.446 284 E N 0.245 120.434 120.200 -0.018 0.000 2.070 284 E HA -0.308 4.041 4.350 -0.002 0.000 0.197 284 E C 2.531 179.120 176.600 -0.019 0.000 1.004 284 E CA 1.600 57.989 56.400 -0.018 0.000 0.805 284 E CB -0.198 29.494 29.700 -0.014 0.000 0.744 284 E HN 0.339 nan 8.360 nan 0.000 0.451 285 R N 1.111 121.600 120.500 -0.018 0.000 2.080 285 R HA -0.180 4.159 4.340 -0.002 0.000 0.236 285 R C 2.096 178.384 176.300 -0.020 0.000 1.137 285 R CA 1.962 58.051 56.100 -0.019 0.000 0.943 285 R CB -0.262 30.026 30.300 -0.020 0.000 0.846 285 R HN 0.139 nan 8.270 nan 0.000 0.431 286 K N 0.076 120.463 120.400 -0.021 0.000 2.026 286 K HA -0.093 4.226 4.320 -0.002 0.000 0.208 286 K C 2.199 178.790 176.600 -0.015 0.000 1.048 286 K CA 1.405 57.680 56.287 -0.019 0.000 0.929 286 K CB -0.173 32.313 32.500 -0.023 0.000 0.713 286 K HN 0.167 nan 8.250 nan 0.000 0.439 287 I N 2.039 122.597 120.570 -0.021 0.000 2.226 287 I HA -0.265 3.904 4.170 -0.002 0.000 0.245 287 I C 1.782 177.890 176.117 -0.015 0.000 1.100 287 I CA 1.488 62.776 61.300 -0.019 0.000 1.374 287 I CB -1.071 36.911 38.000 -0.030 0.000 1.057 287 I HN 0.226 nan 8.210 nan 0.000 0.413 288 N N 0.865 119.555 118.700 -0.017 0.000 2.207 288 N HA -0.109 4.630 4.740 -0.002 0.000 0.182 288 N C 1.856 177.354 175.510 -0.020 0.000 1.020 288 N CA 1.201 54.240 53.050 -0.018 0.000 0.858 288 N CB -0.001 38.475 38.487 -0.018 0.000 0.991 288 N HN 0.405 nan 8.380 nan 0.000 0.427 289 K N -0.405 119.984 120.400 -0.018 0.000 2.214 289 K HA 0.231 4.549 4.320 -0.002 0.000 0.201 289 K C 1.457 178.048 176.600 -0.014 0.000 1.049 289 K CA 0.099 56.374 56.287 -0.019 0.000 0.978 289 K CB 0.422 32.912 32.500 -0.017 0.000 0.842 289 K HN -0.041 nan 8.250 nan 0.000 0.474 290 L N 0.779 121.999 121.223 -0.004 0.000 2.354 290 L HA 0.216 4.555 4.340 -0.002 0.000 0.212 290 L C 0.733 177.623 176.870 0.034 0.000 1.091 290 L CA 0.430 55.278 54.840 0.013 0.000 0.828 290 L CB -0.590 41.479 42.059 0.016 0.000 0.973 290 L HN -0.014 nan 8.230 nan 0.000 0.461 291 A N 0.439 123.276 122.820 0.029 0.000 2.438 291 A HA 0.032 4.351 4.320 -0.002 0.000 0.280 291 A C -0.157 177.481 177.584 0.091 0.000 1.160 291 A CA -0.307 51.767 52.037 0.062 0.000 0.821 291 A CB -0.821 18.201 19.000 0.036 0.000 1.101 291 A HN 0.152 nan 8.150 nan 0.000 0.515 292 F N 3.361 123.313 119.950 0.002 0.000 2.635 292 F HA 0.162 4.688 4.527 -0.002 0.000 0.379 292 F C 1.036 176.853 175.800 0.028 0.000 1.094 292 F CA 1.611 59.617 58.000 0.010 0.000 1.300 292 F CB 0.586 39.586 39.000 0.000 0.000 1.035 292 F HN 0.505 nan 8.300 nan 0.000 0.581 293 S N 3.240 118.874 115.700 -0.110 0.000 2.549 293 S HA 0.616 5.085 4.470 -0.002 0.000 0.297 293 S C 0.611 175.336 174.600 0.208 0.000 1.115 293 S CA -0.152 58.092 58.200 0.073 0.000 1.059 293 S CB 1.387 64.579 63.200 -0.014 0.000 1.046 293 S HN 0.912 nan 8.310 nan 0.000 0.506 294 G N 2.326 111.319 108.800 0.323 0.000 3.393 294 G HA2 0.431 4.390 3.960 -0.002 0.000 0.255 294 G HA3 0.431 4.390 3.960 -0.002 0.000 0.255 294 G C 0.568 175.606 174.900 0.230 0.000 1.097 294 G CA 0.009 45.299 45.100 0.317 0.000 0.780 294 G HN 0.896 nan 8.290 nan 0.000 0.540 295 G N 0.116 109.076 108.800 0.267 0.000 2.588 295 G HA2 0.478 4.437 3.960 -0.002 0.000 0.278 295 G HA3 0.478 4.437 3.960 -0.002 0.000 0.278 295 G C 0.206 175.196 174.900 0.151 0.000 1.307 295 G CA -0.635 44.615 45.100 0.249 0.000 1.016 295 G HN 0.139 nan 8.290 nan 0.000 0.503 296 R N -0.933 119.697 120.500 0.218 0.000 2.524 296 R HA 0.321 4.660 4.340 -0.002 0.000 0.236 296 R C 0.726 177.063 176.300 0.062 0.000 1.240 296 R CA -0.807 55.347 56.100 0.091 0.000 1.111 296 R CB -0.155 30.180 30.300 0.058 0.000 1.436 296 R HN 0.513 nan 8.270 nan 0.000 0.573 297 N N 0.498 119.214 118.700 0.027 0.000 2.288 297 N HA -0.043 4.696 4.740 -0.002 0.000 0.199 297 N C -0.270 175.242 175.510 0.004 0.000 1.043 297 N CA 1.190 54.243 53.050 0.005 0.000 0.947 297 N CB -0.841 37.644 38.487 -0.003 0.000 1.140 297 N HN 0.616 nan 8.380 nan 0.000 0.490 298 T N 0.076 114.633 114.554 0.004 0.000 2.822 298 T HA -0.016 4.333 4.350 -0.002 0.000 0.288 298 T C 1.164 175.875 174.700 0.018 0.000 0.991 298 T CA 0.242 62.344 62.100 0.003 0.000 1.176 298 T CB 0.266 69.136 68.868 0.002 0.000 0.951 298 T HN 0.437 nan 8.240 nan 0.000 0.526 299 T N -0.026 114.529 114.554 0.001 0.000 3.051 299 T HA -0.084 4.265 4.350 -0.002 0.000 0.269 299 T C 1.459 176.180 174.700 0.035 0.000 1.127 299 T CA 0.420 62.521 62.100 0.001 0.000 1.107 299 T CB -0.138 68.701 68.868 -0.047 0.000 0.898 299 T HN 0.640 nan 8.240 nan 0.000 0.517 300 E N 1.796 122.008 120.200 0.021 0.000 2.028 300 E HA -0.051 4.298 4.350 -0.002 0.000 0.190 300 E C 2.689 179.302 176.600 0.021 0.000 0.984 300 E CA 1.637 58.047 56.400 0.017 0.000 0.800 300 E CB -1.051 28.651 29.700 0.004 0.000 0.758 300 E HN 0.843 nan 8.360 nan 0.000 0.448 301 E N 1.444 121.655 120.200 0.018 0.000 2.130 301 E HA -0.271 4.078 4.350 -0.002 0.000 0.196 301 E C 1.874 178.468 176.600 -0.008 0.000 0.998 301 E CA 1.919 58.319 56.400 -0.000 0.000 0.806 301 E CB -1.243 28.456 29.700 -0.002 0.000 0.738 301 E HN 0.550 nan 8.360 nan 0.000 0.459 302 H N 0.061 119.090 119.070 -0.068 0.000 2.319 302 H HA -0.047 4.508 4.556 -0.002 0.000 0.299 302 H C 2.576 177.842 175.328 -0.103 0.000 1.092 302 H CA 3.550 59.538 56.048 -0.100 0.000 1.302 302 H CB -0.051 29.657 29.762 -0.090 0.000 1.373 302 H HN 0.495 nan 8.280 nan 0.000 0.497 303 K N 0.432 120.872 120.400 0.067 0.000 2.001 303 K HA 0.079 4.397 4.320 -0.002 0.000 0.208 303 K C 1.947 178.521 176.600 -0.044 0.000 1.048 303 K CA 1.728 58.024 56.287 0.015 0.000 0.932 303 K CB -1.117 31.399 32.500 0.027 0.000 0.715 303 K HN 0.524 nan 8.250 nan 0.000 0.437 304 K N 0.325 120.702 120.400 -0.039 0.000 3.129 304 K HA 0.700 5.018 4.320 -0.002 0.000 0.241 304 K C 0.858 177.418 176.600 -0.066 0.000 1.239 304 K CA 0.581 56.840 56.287 -0.046 0.000 1.239 304 K CB -1.023 31.460 32.500 -0.029 0.000 1.347 304 K HN 1.320 nan 8.250 nan 0.000 0.435 305 L N -3.146 118.015 121.223 -0.105 0.000 2.899 305 L HA 0.578 4.917 4.340 -0.002 0.000 0.329 305 L C 1.387 178.143 176.870 -0.190 0.000 1.061 305 L CA 0.711 55.478 54.840 -0.121 0.000 1.569 305 L CB -0.947 41.051 42.059 -0.101 0.000 2.617 305 L HN 1.676 nan 8.230 nan 0.000 0.549 306 G N -1.391 107.234 108.800 -0.293 0.000 2.408 306 G HA2 0.564 4.522 3.960 -0.002 0.000 0.204 306 G HA3 0.564 4.522 3.960 -0.002 0.000 0.204 306 G C 0.536 174.981 174.900 -0.758 0.000 1.186 306 G CA 0.618 45.461 45.100 -0.428 0.000 1.139 306 G HN 2.535 nan 8.290 nan 0.000 0.563 307 G N -0.971 107.399 108.800 -0.717 0.000 2.759 307 G HA2 0.643 4.602 3.960 -0.002 0.000 0.297 307 G HA3 0.643 4.602 3.960 -0.002 0.000 0.297 307 G C -1.035 173.595 174.900 -0.451 0.000 1.434 307 G CA -0.235 44.317 45.100 -0.914 0.000 0.980 307 G HN 0.619 nan 8.290 nan 0.000 0.531 308 Q N 1.368 121.073 119.800 -0.159 0.000 2.466 308 Q HA 0.260 4.599 4.340 -0.002 0.000 0.242 308 Q C 0.605 176.667 176.000 0.103 0.000 1.046 308 Q CA -0.797 54.994 55.803 -0.019 0.000 0.841 308 Q CB 1.244 29.981 28.738 -0.002 0.000 1.193 308 Q HN 0.629 nan 8.270 nan 0.000 0.508 309 C N 1.344 120.654 119.300 0.016 0.000 2.442 309 C HA -0.171 4.288 4.460 -0.002 0.000 0.279 309 C C 1.882 176.925 174.990 0.088 0.000 1.237 309 C CA 0.772 59.744 59.018 -0.077 0.000 1.722 309 C CB -0.467 26.952 27.740 -0.536 0.000 2.056 309 C HN 1.017 nan 8.230 nan 0.000 0.469 310 D N 0.674 121.108 120.400 0.056 0.000 2.947 310 D HA -0.273 4.366 4.640 -0.002 0.000 0.540 310 D C 0.867 177.193 176.300 0.043 0.000 0.783 310 D CA 2.942 56.968 54.000 0.044 0.000 1.558 310 D CB -0.844 39.964 40.800 0.013 0.000 0.353 310 D HN 0.590 nan 8.370 nan 0.000 0.433 311 I N -0.859 119.743 120.570 0.053 0.000 4.139 311 I HA 0.159 4.327 4.170 -0.002 0.000 0.335 311 I C 0.388 176.567 176.117 0.103 0.000 1.327 311 I CA -0.294 61.008 61.300 0.004 0.000 1.112 311 I CB 0.216 38.180 38.000 -0.060 0.000 1.058 311 I HN 0.025 nan 8.210 nan 0.000 0.396 312 D N 2.467 122.986 120.400 0.199 0.000 2.348 312 D HA 0.055 4.694 4.640 -0.002 0.000 0.259 312 D C 1.277 177.695 176.300 0.196 0.000 1.296 312 D CA 0.238 54.388 54.000 0.250 0.000 0.931 312 D CB 1.512 42.452 40.800 0.233 0.000 1.067 312 D HN -0.080 nan 8.370 nan 0.000 0.503 313 V N 3.684 123.702 119.914 0.174 0.000 2.332 313 V HA -0.268 3.851 4.120 -0.002 0.000 0.248 313 V C 2.443 178.581 176.094 0.074 0.000 1.055 313 V CA 1.767 64.129 62.300 0.103 0.000 1.038 313 V CB -0.400 31.484 31.823 0.101 0.000 0.651 313 V HN 0.526 nan 8.190 nan 0.000 0.450 314 S N -0.218 115.528 115.700 0.076 0.000 2.370 314 S HA -0.226 4.243 4.470 -0.002 0.000 0.226 314 S C 1.753 176.358 174.600 0.008 0.000 1.033 314 S CA 2.039 60.252 58.200 0.022 0.000 1.011 314 S CB -0.486 62.717 63.200 0.004 0.000 0.852 314 S HN 0.638 nan 8.310 nan 0.000 0.457 315 F N 2.644 122.533 119.950 -0.101 0.000 2.084 315 F HA -0.099 4.427 4.527 -0.002 0.000 0.296 315 F C 2.497 178.258 175.800 -0.065 0.000 1.111 315 F CA 1.302 59.232 58.000 -0.117 0.000 1.224 315 F CB -0.534 38.376 39.000 -0.150 0.000 0.991 315 F HN 0.010 nan 8.300 nan 0.000 0.471 316 Q N 0.984 120.767 119.800 -0.028 0.000 2.062 316 Q HA -0.250 4.089 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 2.374 58.097 55.803 -0.133 0.000 0.859 316 Q CB -1.180 27.565 28.738 0.011 0.000 0.920 316 Q HN 0.517 nan 8.270 nan 0.000 0.415 317 L N 0.267 121.421 121.223 -0.115 0.000 2.013 317 L HA -0.209 4.130 4.340 -0.002 0.000 0.212 317 L C 2.457 179.275 176.870 -0.087 0.000 1.073 317 L CA 0.849 55.678 54.840 -0.019 0.000 0.753 317 L CB -0.647 41.414 42.059 0.003 0.000 0.890 317 L HN 0.268 nan 8.230 nan 0.000 0.432 318 L N 0.533 121.622 121.223 -0.223 0.000 2.042 318 L HA -0.256 4.082 4.340 -0.002 0.000 0.210 318 L C 2.136 178.793 176.870 -0.356 0.000 1.076 318 L CA 2.187 56.868 54.840 -0.265 0.000 0.749 318 L CB -0.973 40.921 42.059 -0.276 0.000 0.893 318 L HN 0.410 nan 8.230 nan 0.000 0.432 319 N N -0.101 118.254 118.700 -0.574 0.000 2.459 319 N HA -0.111 4.628 4.740 -0.002 0.000 0.181 319 N C 1.716 177.016 175.510 -0.350 0.000 1.046 319 N CA 0.920 53.658 53.050 -0.521 0.000 0.904 319 N CB -0.035 38.034 38.487 -0.697 0.000 0.964 319 N HN 0.465 nan 8.380 nan 0.000 0.444 320 I N -1.468 118.854 120.570 -0.414 0.000 2.429 320 I HA -0.052 4.116 4.170 -0.002 0.000 0.247 320 I C 0.581 176.345 176.117 -0.588 0.000 1.099 320 I CA 0.684 61.592 61.300 -0.653 0.000 1.422 320 I CB -0.029 37.335 38.000 -1.061 0.000 1.112 320 I HN 0.007 nan 8.210 nan 0.000 0.430 321 F N 0.058 119.872 119.950 -0.227 0.000 2.695 321 F HA 0.203 4.729 4.527 -0.002 0.000 0.303 321 F C 1.484 177.200 175.800 -0.141 0.000 1.091 321 F CA -0.157 57.712 58.000 -0.218 0.000 1.300 321 F CB -0.041 38.513 39.000 -0.744 0.000 1.071 321 F HN -0.164 nan 8.300 nan 0.000 0.578 322 S N -0.713 114.953 115.700 -0.057 0.000 2.603 322 S HA 0.178 4.647 4.470 -0.002 0.000 0.268 322 S C 1.420 175.780 174.600 -0.401 0.000 1.317 322 S CA -0.212 57.896 58.200 -0.153 0.000 1.012 322 S CB 1.185 64.286 63.200 -0.166 0.000 0.926 322 S HN 0.144 nan 8.310 nan 0.000 0.539 323 S N 1.209 116.731 115.700 -0.297 0.000 2.371 323 S HA 0.025 4.494 4.470 -0.002 0.000 0.219 323 S C 0.374 174.775 174.600 -0.331 0.000 1.040 323 S CA 0.495 58.462 58.200 -0.388 0.000 0.958 323 S CB -0.256 62.859 63.200 -0.142 0.000 0.860 323 S HN 0.941 nan 8.310 nan 0.000 0.487 324 D N 1.295 121.585 120.400 -0.184 0.000 2.295 324 D HA 0.131 4.770 4.640 -0.002 0.000 0.248 324 D C -0.325 175.910 176.300 -0.109 0.000 1.154 324 D CA -0.233 53.694 54.000 -0.121 0.000 0.857 324 D CB 0.783 41.543 40.800 -0.067 0.000 1.117 324 D HN -0.031 nan 8.370 nan 0.000 0.468 325 N N 2.391 121.040 118.700 -0.084 0.000 2.396 325 N HA -0.071 4.668 4.740 -0.002 0.000 0.180 325 N C 1.811 177.310 175.510 -0.019 0.000 1.028 325 N CA 1.093 54.116 53.050 -0.046 0.000 0.893 325 N CB -0.142 38.335 38.487 -0.018 0.000 0.967 325 N HN 0.635 nan 8.380 nan 0.000 0.440 326 A N 1.489 124.298 122.820 -0.019 0.000 1.859 326 A HA -0.295 4.024 4.320 -0.002 0.000 0.217 326 A C 2.156 179.743 177.584 0.005 0.000 1.198 326 A CA 2.201 54.236 52.037 -0.004 0.000 0.629 326 A CB -0.845 18.151 19.000 -0.007 0.000 0.830 326 A HN 0.522 nan 8.150 nan 0.000 0.446 327 Q N -0.802 118.995 119.800 -0.005 0.000 2.389 327 Q HA 0.117 4.456 4.340 -0.002 0.000 0.204 327 Q C 1.401 177.412 176.000 0.019 0.000 0.944 327 Q CA 1.328 57.135 55.803 0.007 0.000 0.908 327 Q CB -0.478 28.258 28.738 -0.004 0.000 1.002 327 Q HN 0.269 nan 8.270 nan 0.000 0.493 328 V N 1.042 120.957 119.914 0.001 0.000 2.307 328 V HA -0.211 3.908 4.120 -0.002 0.000 0.245 328 V C 2.296 178.457 176.094 0.112 0.000 1.045 328 V CA 1.907 64.218 62.300 0.018 0.000 1.024 328 V CB -0.481 31.315 31.823 -0.046 0.000 0.651 328 V HN 0.339 nan 8.190 nan 0.000 0.449 329 K N -0.134 120.314 120.400 0.079 0.000 2.097 329 K HA -0.193 4.126 4.320 -0.002 0.000 0.205 329 K C 1.948 178.601 176.600 0.087 0.000 1.050 329 K CA 1.669 58.011 56.287 0.092 0.000 0.938 329 K CB -0.515 32.019 32.500 0.057 0.000 0.718 329 K HN 0.521 nan 8.250 nan 0.000 0.442 330 D N 0.576 121.017 120.400 0.068 0.000 2.104 330 D HA -0.139 4.500 4.640 -0.002 0.000 0.194 330 D C 1.837 178.186 176.300 0.081 0.000 0.994 330 D CA 1.048 55.084 54.000 0.060 0.000 0.830 330 D CB 0.129 40.956 40.800 0.044 0.000 0.959 330 D HN -0.132 nan 8.370 nan 0.000 0.452 331 V N 0.525 120.505 119.914 0.111 0.000 2.261 331 V HA -0.200 3.918 4.120 -0.002 0.000 0.246 331 V C 2.762 178.943 176.094 0.145 0.000 1.047 331 V CA 2.667 65.055 62.300 0.145 0.000 1.015 331 V CB -1.381 30.554 31.823 0.187 0.000 0.642 331 V HN 0.489 nan 8.190 nan 0.000 0.446 332 E N 0.033 120.352 120.200 0.198 0.000 2.108 332 E HA -0.396 3.953 4.350 -0.002 0.000 0.203 332 E C 2.091 178.687 176.600 -0.007 0.000 1.022 332 E CA 2.228 58.639 56.400 0.018 0.000 0.823 332 E CB -0.785 29.009 29.700 0.156 0.000 0.744 332 E HN 0.818 nan 8.360 nan 0.000 0.456 333 E N -0.094 120.130 120.200 0.039 0.000 2.028 333 E HA -0.190 4.159 4.350 -0.002 0.000 0.191 333 E C 2.381 178.994 176.600 0.022 0.000 0.988 333 E CA 1.389 57.801 56.400 0.021 0.000 0.799 333 E CB -0.076 29.642 29.700 0.029 0.000 0.755 333 E HN 0.498 nan 8.360 nan 0.000 0.447 334 K N -0.652 119.781 120.400 0.055 0.000 2.097 334 K HA -0.162 4.157 4.320 -0.002 0.000 0.205 334 K C 2.135 178.790 176.600 0.092 0.000 1.050 334 K CA 1.157 57.483 56.287 0.065 0.000 0.938 334 K CB -0.246 32.303 32.500 0.081 0.000 0.718 334 K HN 0.216 nan 8.250 nan 0.000 0.442 335 Y N 1.686 121.962 120.300 -0.040 0.000 2.242 335 Y HA -0.162 4.387 4.550 -0.002 0.000 0.291 335 Y C 2.249 178.071 175.900 -0.130 0.000 1.137 335 Y CA 1.095 59.162 58.100 -0.056 0.000 1.181 335 Y CB -0.053 38.347 38.460 -0.101 0.000 0.989 335 Y HN -0.059 nan 8.280 nan 0.000 0.527 336 S N -0.456 115.187 115.700 -0.095 0.000 2.368 336 S HA -0.154 4.315 4.470 -0.002 0.000 0.225 336 S C 1.553 176.043 174.600 -0.183 0.000 1.030 336 S CA 1.589 59.685 58.200 -0.173 0.000 0.999 336 S CB -0.385 62.751 63.200 -0.106 0.000 0.844 336 S HN 0.434 nan 8.310 nan 0.000 0.459 337 K N 0.645 120.976 120.400 -0.115 0.000 2.708 337 K HA 0.509 4.828 4.320 -0.002 0.000 0.219 337 K C 0.983 177.525 176.600 -0.096 0.000 1.068 337 K CA 0.422 56.652 56.287 -0.096 0.000 1.212 337 K CB -0.775 31.695 32.500 -0.049 0.000 0.978 337 K HN 0.573 nan 8.250 nan 0.000 0.475 338 G N 0.396 109.093 108.800 -0.172 0.000 2.186 338 G HA2 -0.390 3.569 3.960 -0.002 0.000 0.266 338 G HA3 -0.390 3.569 3.960 -0.002 0.000 0.266 338 G C 0.758 175.683 174.900 0.042 0.000 0.982 338 G CA 0.741 45.766 45.100 -0.125 0.000 0.670 338 G HN 0.615 nan 8.290 nan 0.000 0.533 339 E N -1.007 119.215 120.200 0.037 0.000 2.435 339 E HA 0.358 4.707 4.350 -0.002 0.000 0.195 339 E C 0.774 177.436 176.600 0.103 0.000 1.029 339 E CA 0.032 56.468 56.400 0.061 0.000 0.865 339 E CB 0.087 29.811 29.700 0.041 0.000 0.833 339 E HN 0.499 nan 8.360 nan 0.000 0.510 340 L N 1.998 123.327 121.223 0.177 0.000 2.372 340 L HA 0.346 4.685 4.340 -0.002 0.000 0.273 340 L C -0.605 176.444 176.870 0.298 0.000 0.989 340 L CA -0.918 54.057 54.840 0.225 0.000 0.841 340 L CB 1.361 43.593 42.059 0.289 0.000 1.225 340 L HN 0.043 nan 8.230 nan 0.000 0.414 341 L N 0.759 122.006 121.223 0.040 0.000 2.464 341 L HA 0.340 4.679 4.340 -0.002 0.000 0.264 341 L C 1.521 178.390 176.870 -0.002 0.000 1.199 341 L CA -0.093 54.583 54.840 -0.273 0.000 0.818 341 L CB 0.572 42.455 42.059 -0.293 0.000 1.102 341 L HN 0.680 nan 8.230 nan 0.000 0.473 342 S N 1.698 117.390 115.700 -0.012 0.000 2.370 342 S HA -0.136 4.332 4.470 -0.002 0.000 0.226 342 S C 1.858 176.483 174.600 0.043 0.000 1.033 342 S CA 1.100 59.400 58.200 0.167 0.000 1.011 342 S CB -1.193 62.101 63.200 0.157 0.000 0.852 342 S HN 0.983 nan 8.310 nan 0.000 0.457 343 G N 1.157 109.952 108.800 -0.008 0.000 2.469 343 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.219 343 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.219 343 G C 1.410 176.306 174.900 -0.007 0.000 1.150 343 G CA 1.019 46.110 45.100 -0.016 0.000 0.763 343 G HN 0.708 nan 8.290 nan 0.000 0.561 344 E N -0.422 119.779 120.200 0.003 0.000 2.150 344 E HA -0.041 4.308 4.350 -0.002 0.000 0.193 344 E C 2.363 178.972 176.600 0.014 0.000 0.985 344 E CA 0.469 56.876 56.400 0.012 0.000 0.814 344 E CB -0.105 29.610 29.700 0.025 0.000 0.752 344 E HN 0.373 nan 8.360 nan 0.000 0.466 345 L N 1.692 122.924 121.223 0.015 0.000 2.027 345 L HA -0.164 4.175 4.340 -0.002 0.000 0.206 345 L C 1.841 178.684 176.870 -0.044 0.000 1.074 345 L CA 1.821 56.635 54.840 -0.043 0.000 0.745 345 L CB -0.107 41.837 42.059 -0.191 0.000 0.898 345 L HN -0.128 nan 8.230 nan 0.000 0.433 346 K N -0.049 120.330 120.400 -0.034 0.000 2.211 346 K HA -0.151 4.168 4.320 -0.002 0.000 0.203 346 K C 2.223 178.810 176.600 -0.022 0.000 1.050 346 K CA 1.439 57.709 56.287 -0.028 0.000 0.945 346 K CB -0.383 32.105 32.500 -0.020 0.000 0.732 346 K HN 0.480 nan 8.250 nan 0.000 0.451 347 K N 1.826 122.216 120.400 -0.016 0.000 2.002 347 K HA -0.082 4.237 4.320 -0.002 0.000 0.209 347 K C 1.973 178.565 176.600 -0.014 0.000 1.048 347 K CA 1.403 57.682 56.287 -0.013 0.000 0.930 347 K CB -0.933 31.562 32.500 -0.008 0.000 0.714 347 K HN 0.100 nan 8.250 nan 0.000 0.438 348 I N 0.750 121.313 120.570 -0.012 0.000 2.286 348 I HA -0.229 3.940 4.170 -0.002 0.000 0.248 348 I C 2.372 178.475 176.117 -0.023 0.000 1.115 348 I CA 1.073 62.366 61.300 -0.012 0.000 1.392 348 I CB -0.054 37.943 38.000 -0.005 0.000 1.065 348 I HN 0.146 nan 8.210 nan 0.000 0.418 349 V N -0.203 119.691 119.914 -0.033 0.000 2.379 349 V HA -0.214 3.905 4.120 -0.002 0.000 0.245 349 V C 2.488 178.555 176.094 -0.045 0.000 1.044 349 V CA 1.790 64.061 62.300 -0.048 0.000 1.036 349 V CB -0.399 31.391 31.823 -0.055 0.000 0.664 349 V HN 0.344 nan 8.190 nan 0.000 0.453 350 S N 0.520 116.199 115.700 -0.034 0.000 2.365 350 S HA -0.277 4.192 4.470 -0.002 0.000 0.225 350 S C 2.232 176.819 174.600 -0.021 0.000 1.039 350 S CA 1.725 59.908 58.200 -0.028 0.000 1.033 350 S CB -0.577 62.611 63.200 -0.021 0.000 0.887 350 S HN 0.665 nan 8.310 nan 0.000 0.447 351 A N 0.662 123.472 122.820 -0.017 0.000 1.877 351 A HA -0.109 4.210 4.320 -0.002 0.000 0.216 351 A C 2.326 179.907 177.584 -0.005 0.000 1.186 351 A CA 2.042 54.074 52.037 -0.009 0.000 0.620 351 A CB -1.105 17.891 19.000 -0.008 0.000 0.822 351 A HN 0.460 nan 8.150 nan 0.000 0.443 352 S N -1.261 114.430 115.700 -0.016 0.000 2.368 352 S HA -0.131 4.338 4.470 -0.002 0.000 0.225 352 S C 2.057 176.660 174.600 0.006 0.000 1.030 352 S CA 1.747 59.940 58.200 -0.013 0.000 0.999 352 S CB -0.336 62.837 63.200 -0.045 0.000 0.844 352 S HN 0.413 nan 8.310 nan 0.000 0.459 353 M N 1.187 120.770 119.600 -0.029 0.000 2.254 353 M HA 0.079 4.557 4.480 -0.002 0.000 0.265 353 M C 1.890 178.223 176.300 0.055 0.000 1.066 353 M CA 1.182 56.469 55.300 -0.021 0.000 1.123 353 M CB -1.244 31.299 32.600 -0.095 0.000 1.388 353 M HN 0.235 nan 8.290 nan 0.000 0.425 354 K N 0.536 120.950 120.400 0.025 0.000 2.020 354 K HA -0.194 4.125 4.320 -0.002 0.000 0.212 354 K C 1.582 178.207 176.600 0.042 0.000 1.050 354 K CA 1.660 57.962 56.287 0.026 0.000 0.929 354 K CB -0.213 32.293 32.500 0.009 0.000 0.714 354 K HN 0.307 nan 8.250 nan 0.000 0.443 355 D N 0.121 120.552 120.400 0.050 0.000 2.144 355 D HA -0.172 4.466 4.640 -0.002 0.000 0.199 355 D C 1.713 178.060 176.300 0.078 0.000 0.984 355 D CA 0.892 54.922 54.000 0.050 0.000 0.834 355 D CB -0.285 40.545 40.800 0.050 0.000 0.955 355 D HN 0.108 nan 8.370 nan 0.000 0.465 356 F N 1.624 121.544 119.950 -0.050 0.000 2.075 356 F HA -0.177 4.349 4.527 -0.002 0.000 0.297 356 F C 2.152 177.925 175.800 -0.046 0.000 1.113 356 F CA 1.169 59.128 58.000 -0.069 0.000 1.218 356 F CB -0.106 38.803 39.000 -0.152 0.000 0.984 356 F HN -0.182 nan 8.300 nan 0.000 0.472 357 I N -0.263 120.319 120.570 0.019 0.000 2.252 357 I HA -0.204 3.965 4.170 -0.002 0.000 0.245 357 I C 2.496 178.596 176.117 -0.029 0.000 1.102 357 I CA 0.998 62.274 61.300 -0.040 0.000 1.385 357 I CB -1.350 36.676 38.000 0.044 0.000 1.064 357 I HN 0.061 nan 8.210 nan 0.000 0.414 358 V N 1.485 121.388 119.914 -0.018 0.000 2.332 358 V HA -0.280 3.839 4.120 -0.002 0.000 0.248 358 V C 2.852 178.911 176.094 -0.058 0.000 1.055 358 V CA 1.875 64.157 62.300 -0.029 0.000 1.038 358 V CB -1.042 30.770 31.823 -0.018 0.000 0.651 358 V HN 0.454 nan 8.190 nan 0.000 0.450 359 A N -0.911 121.867 122.820 -0.070 0.000 1.883 359 A HA -0.299 4.020 4.320 -0.002 0.000 0.217 359 A C 2.171 179.684 177.584 -0.119 0.000 1.186 359 A CA 2.317 54.302 52.037 -0.086 0.000 0.624 359 A CB -0.835 18.120 19.000 -0.074 0.000 0.822 359 A HN 0.639 nan 8.150 nan 0.000 0.444 360 Y N 0.812 120.938 120.300 -0.290 0.000 2.114 360 Y HA -0.220 4.329 4.550 -0.002 0.000 0.284 360 Y C 2.105 177.877 175.900 -0.213 0.000 1.143 360 Y CA 2.101 60.025 58.100 -0.294 0.000 1.135 360 Y CB -0.546 37.702 38.460 -0.355 0.000 0.980 360 Y HN 0.441 nan 8.280 nan 0.000 0.499 361 D N -0.065 120.235 120.400 -0.166 0.000 2.158 361 D HA -0.230 4.409 4.640 -0.002 0.000 0.197 361 D C 2.150 178.291 176.300 -0.266 0.000 0.995 361 D CA 1.532 55.401 54.000 -0.218 0.000 0.846 361 D CB -0.405 40.348 40.800 -0.079 0.000 0.941 361 D HN 0.462 nan 8.370 nan 0.000 0.456 362 A N 0.303 122.996 122.820 -0.210 0.000 1.933 362 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 362 A C 2.120 179.565 177.584 -0.232 0.000 1.175 362 A CA 1.251 53.179 52.037 -0.180 0.000 0.628 362 A CB -0.338 18.587 19.000 -0.125 0.000 0.814 362 A HN 0.090 nan 8.150 nan 0.000 0.444 363 K N -0.274 119.936 120.400 -0.317 0.000 2.148 363 K HA -0.058 4.261 4.320 -0.002 0.000 0.204 363 K C 1.868 178.208 176.600 -0.434 0.000 1.050 363 K CA 0.986 57.062 56.287 -0.351 0.000 0.942 363 K CB -0.129 32.126 32.500 -0.408 0.000 0.724 363 K HN 0.379 nan 8.250 nan 0.000 0.446 364 K N 1.560 121.624 120.400 -0.560 0.000 2.166 364 K HA -0.045 4.274 4.320 -0.002 0.000 0.201 364 K C 1.940 178.311 176.600 -0.383 0.000 1.052 364 K CA 0.612 56.563 56.287 -0.561 0.000 0.969 364 K CB 0.138 32.208 32.500 -0.717 0.000 0.761 364 K HN -0.034 nan 8.250 nan 0.000 0.459 365 K N 0.940 121.159 120.400 -0.302 0.000 2.059 365 K HA -0.136 4.183 4.320 -0.002 0.000 0.212 365 K C -0.944 175.548 176.600 -0.180 0.000 1.050 365 K CA 1.830 57.993 56.287 -0.207 0.000 0.927 365 K CB -0.586 31.820 32.500 -0.157 0.000 0.714 365 K HN 0.143 nan 8.250 nan 0.000 0.447 366 P HA -0.043 nan 4.420 nan 0.000 0.236 366 P C -0.017 177.163 177.300 -0.201 0.000 1.177 366 P CA 0.553 63.571 63.100 -0.136 0.000 0.773 366 P CB 0.004 31.642 31.700 -0.103 0.000 0.878 367 I N 2.403 122.754 120.570 -0.365 0.000 2.382 367 I HA 0.017 4.186 4.170 -0.002 0.000 0.297 367 I C 1.406 177.401 176.117 -0.204 0.000 1.172 367 I CA 0.044 61.044 61.300 -0.501 0.000 1.825 367 I CB -1.277 36.393 38.000 -0.550 0.000 1.509 367 I HN -0.020 nan 8.210 nan 0.000 0.842 368 T N -0.710 113.816 114.554 -0.047 0.000 2.770 368 T HA 0.160 4.509 4.350 -0.002 0.000 0.281 368 T C 1.496 176.231 174.700 0.058 0.000 0.981 368 T CA -0.367 61.736 62.100 0.005 0.000 0.955 368 T CB 0.639 69.531 68.868 0.040 0.000 1.060 368 T HN 0.364 nan 8.240 nan 0.000 0.531 369 T N 0.989 115.571 114.554 0.045 0.000 2.652 369 T HA -0.083 4.266 4.350 -0.002 0.000 0.267 369 T C 2.384 177.143 174.700 0.098 0.000 1.039 369 T CA 1.746 63.884 62.100 0.064 0.000 1.153 369 T CB -1.102 67.792 68.868 0.043 0.000 0.863 369 T HN 0.778 nan 8.240 nan 0.000 0.428 370 A N 0.361 123.234 122.820 0.088 0.000 1.915 370 A HA -0.228 4.091 4.320 -0.002 0.000 0.220 370 A C 2.056 179.714 177.584 0.123 0.000 1.198 370 A CA 2.231 54.319 52.037 0.086 0.000 0.647 370 A CB -1.261 17.780 19.000 0.069 0.000 0.825 370 A HN 0.695 nan 8.150 nan 0.000 0.456 371 Y N -0.459 119.860 120.300 0.033 0.000 2.114 371 Y HA -0.177 4.372 4.550 -0.002 0.000 0.284 371 Y C 2.191 178.143 175.900 0.088 0.000 1.143 371 Y CA 1.906 60.036 58.100 0.050 0.000 1.135 371 Y CB -0.233 38.242 38.460 0.024 0.000 0.980 371 Y HN 0.298 nan 8.280 nan 0.000 0.499 372 L N 1.049 122.501 121.223 0.380 0.000 2.083 372 L HA -0.203 4.136 4.340 -0.002 0.000 0.209 372 L C 2.095 179.112 176.870 0.244 0.000 1.083 372 L CA 1.859 56.882 54.840 0.306 0.000 0.752 372 L CB -0.695 41.470 42.059 0.177 0.000 0.899 372 L HN 0.114 nan 8.230 nan 0.000 0.433 373 K N -0.513 119.984 120.400 0.161 0.000 2.057 373 K HA -0.114 4.205 4.320 -0.002 0.000 0.207 373 K C 2.112 178.764 176.600 0.087 0.000 1.049 373 K CA 1.317 57.671 56.287 0.112 0.000 0.931 373 K CB -0.402 32.142 32.500 0.074 0.000 0.714 373 K HN 0.505 nan 8.250 nan 0.000 0.440 374 A N 0.867 123.720 122.820 0.056 0.000 1.908 374 A HA -0.232 4.087 4.320 -0.002 0.000 0.218 374 A C 2.081 179.675 177.584 0.016 0.000 1.181 374 A CA 1.541 53.576 52.037 -0.005 0.000 0.627 374 A CB -0.850 18.094 19.000 -0.094 0.000 0.818 374 A HN 0.479 nan 8.150 nan 0.000 0.445 375 Y N 0.342 120.627 120.300 -0.024 0.000 2.181 375 Y HA -0.183 4.366 4.550 -0.002 0.000 0.288 375 Y C 1.988 177.938 175.900 0.083 0.000 1.146 375 Y CA 1.830 59.953 58.100 0.038 0.000 1.164 375 Y CB -0.261 38.274 38.460 0.126 0.000 0.982 375 Y HN 0.264 nan 8.280 nan 0.000 0.515 376 I N -0.766 119.871 120.570 0.112 0.000 2.179 376 I HA -0.338 3.831 4.170 -0.002 0.000 0.242 376 I C 2.818 178.913 176.117 -0.037 0.000 1.088 376 I CA 1.653 62.978 61.300 0.042 0.000 1.357 376 I CB -0.685 37.400 38.000 0.142 0.000 1.051 376 I HN 0.265 nan 8.210 nan 0.000 0.409 377 S N 0.812 116.504 115.700 -0.013 0.000 2.353 377 S HA -0.252 4.217 4.470 -0.002 0.000 0.222 377 S C 2.066 176.640 174.600 -0.043 0.000 1.035 377 S CA 1.648 59.837 58.200 -0.018 0.000 1.025 377 S CB -0.155 63.040 63.200 -0.008 0.000 0.902 377 S HN 0.294 nan 8.310 nan 0.000 0.440 378 K N -0.303 120.048 120.400 -0.081 0.000 2.059 378 K HA -0.123 4.196 4.320 -0.002 0.000 0.212 378 K C 2.305 178.856 176.600 -0.082 0.000 1.050 378 K CA 1.844 58.079 56.287 -0.088 0.000 0.927 378 K CB -0.748 31.678 32.500 -0.122 0.000 0.714 378 K HN 0.335 nan 8.250 nan 0.000 0.447 379 T N 1.064 115.508 114.554 -0.183 0.000 2.962 379 T HA -0.074 4.275 4.350 -0.002 0.000 0.270 379 T C 0.809 175.608 174.700 0.164 0.000 1.088 379 T CA 1.088 63.173 62.100 -0.026 0.000 1.127 379 T CB -0.192 68.582 68.868 -0.157 0.000 0.883 379 T HN 0.389 nan 8.240 nan 0.000 0.493 380 K N 1.220 121.656 120.400 0.061 0.000 2.436 380 K HA 0.484 4.803 4.320 -0.002 0.000 0.275 380 K C -0.167 176.483 176.600 0.082 0.000 0.999 380 K CA 0.015 56.311 56.287 0.015 0.000 0.980 380 K CB -0.651 31.843 32.500 -0.010 0.000 0.919 380 K HN 0.553 nan 8.250 nan 0.000 0.484 381 F N 0.000 119.888 119.950 -0.103 0.000 2.286 381 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 381 F CA 0.000 57.869 58.000 -0.219 0.000 1.383 381 F CB 0.000 38.664 39.000 -0.560 0.000 1.145 381 F HN 0.000 nan 8.300 nan 0.000 0.574