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_D DATA FIRST_RESID 8 DATA SEQUENCE PSQLLQSFTT RTTDYNQLIN SVGINAITPQ QIQRIEKLSG KAPHHYLSRG DATA SEQUENCE VFLAEKSLDK FLDDVEAKKP TFIFIQKYPQ KEVALEEYIT LEFARYLQDA DATA SEQUENCE FNIQVIIQIL DDIKVLNREA TINEASKMSN DLMKYILAFG FNEDKTFIYT DATA SEQUENCE DYQYFGKMYR TISLVEKATA YNVVQPFFNF EYSDNIGKLA SPSIMTASMF DATA SEQUENCE SQSYSHFFSS PARCLVLDSI KNVQFHSIID QIATTLNFIQ PTVLFHKMVP DATA SEQUENCE LLSGVTKFDI PSDHNSILLS DNAKQVERKI NKLAFSGGRN TTEEHKKLGG DATA SEQUENCE QCDIDVSFQL LNIFSSDNAQ VKDVEEKYSK GELLSGELKK IVSASMKDFI DATA SEQUENCE VAYDAKKKPI TTAYLKAYIS KTKF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.299 177.300 -0.002 0.000 1.155 8 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 8 P CB 0.000 31.694 31.700 -0.011 0.000 0.726 9 S N -0.225 115.479 115.700 0.008 0.000 3.823 9 S HA 0.270 4.739 4.470 -0.001 0.000 0.560 9 S C -0.029 174.577 174.600 0.009 0.000 0.724 9 S CA 1.226 59.443 58.200 0.029 0.000 1.394 9 S CB -1.594 61.625 63.200 0.032 0.000 0.856 9 S HN 0.793 nan 8.310 nan 0.000 0.768 10 Q N 1.956 121.750 119.800 -0.010 0.000 2.418 10 Q HA 0.865 5.205 4.340 -0.001 0.000 0.276 10 Q C 0.260 176.152 176.000 -0.180 0.000 1.081 10 Q CA -0.305 55.449 55.803 -0.083 0.000 0.864 10 Q CB 0.384 29.067 28.738 -0.092 0.000 1.384 10 Q HN 1.734 nan 8.270 nan 0.000 0.467 11 L N -1.528 119.518 121.223 -0.294 0.000 2.474 11 L HA 0.675 5.015 4.340 -0.001 0.000 0.259 11 L C 1.328 177.911 176.870 -0.478 0.000 1.232 11 L CA 0.430 54.945 54.840 -0.541 0.000 0.821 11 L CB -0.196 41.611 42.059 -0.419 0.000 1.108 11 L HN 1.170 nan 8.230 nan 0.000 0.495 12 L N 1.859 122.711 121.223 -0.618 0.000 3.327 12 L HA 0.003 4.343 4.340 -0.001 0.000 0.271 12 L C 1.604 178.349 176.870 -0.208 0.000 1.182 12 L CA 1.440 56.065 54.840 -0.357 0.000 0.964 12 L CB -2.478 39.379 42.059 -0.336 0.000 1.300 12 L HN 0.932 nan 8.230 nan 0.000 0.416 13 Q N -0.803 118.907 119.800 -0.151 0.000 2.296 13 Q HA 0.219 4.559 4.340 -0.001 0.000 0.273 13 Q C -0.015 176.056 176.000 0.119 0.000 0.900 13 Q CA 0.174 55.983 55.803 0.011 0.000 0.993 13 Q CB -0.182 28.478 28.738 -0.129 0.000 1.132 13 Q HN 0.604 nan 8.270 nan 0.000 0.439 14 S N 1.239 116.952 115.700 0.023 0.000 2.537 14 S HA 0.272 4.742 4.470 -0.001 0.000 0.286 14 S C -0.786 173.900 174.600 0.145 0.000 1.299 14 S CA 0.025 58.248 58.200 0.038 0.000 1.067 14 S CB 0.076 63.240 63.200 -0.061 0.000 0.864 14 S HN 0.409 nan 8.310 nan 0.000 0.494 15 F N 1.026 120.901 119.950 -0.125 0.000 2.577 15 F HA 0.630 5.157 4.527 -0.001 0.000 0.318 15 F C 0.803 176.562 175.800 -0.068 0.000 1.065 15 F CA -0.417 57.533 58.000 -0.083 0.000 0.929 15 F CB 2.343 41.317 39.000 -0.042 0.000 1.237 15 F HN 0.685 nan 8.300 nan 0.000 0.468 16 T N -1.816 112.671 114.554 -0.113 0.000 2.626 16 T HA 0.707 5.057 4.350 -0.001 0.000 0.299 16 T C -0.786 173.852 174.700 -0.103 0.000 1.181 16 T CA -0.653 61.385 62.100 -0.103 0.000 1.053 16 T CB 1.627 70.387 68.868 -0.180 0.000 1.566 16 T HN 0.773 nan 8.240 nan 0.000 0.486 17 T N -1.391 113.107 114.554 -0.093 0.000 3.097 17 T HA 0.633 4.983 4.350 -0.001 0.000 0.332 17 T C 0.202 174.850 174.700 -0.087 0.000 1.269 17 T CA 0.574 62.630 62.100 -0.073 0.000 1.076 17 T CB 1.885 70.743 68.868 -0.016 0.000 1.209 17 T HN 1.405 nan 8.240 nan 0.000 0.474 18 R N 1.304 121.741 120.500 -0.105 0.000 1.633 18 R HA -0.200 4.139 4.340 -0.001 0.000 0.095 18 R C -0.257 175.965 176.300 -0.129 0.000 0.926 18 R CA 2.440 58.477 56.100 -0.105 0.000 1.938 18 R CB -2.293 27.965 30.300 -0.070 0.000 0.482 18 R HN 1.272 nan 8.270 nan 0.000 0.704 19 T N -2.186 112.296 114.554 -0.121 0.000 2.787 19 T HA 0.500 4.849 4.350 -0.001 0.000 0.297 19 T C -0.294 174.310 174.700 -0.160 0.000 1.221 19 T CA -0.174 61.850 62.100 -0.127 0.000 1.006 19 T CB 1.924 70.743 68.868 -0.081 0.000 1.328 19 T HN 0.428 nan 8.240 nan 0.000 0.509 20 T N -1.023 113.398 114.554 -0.222 0.000 2.799 20 T HA 0.323 4.672 4.350 -0.001 0.000 0.286 20 T C 0.658 175.070 174.700 -0.480 0.000 0.973 20 T CA -0.517 61.354 62.100 -0.381 0.000 1.035 20 T CB 1.321 69.886 68.868 -0.506 0.000 0.932 20 T HN 0.733 nan 8.240 nan 0.000 0.469 21 D N 2.086 122.285 120.400 -0.335 0.000 2.075 21 D HA -0.153 4.487 4.640 -0.001 0.000 0.196 21 D C 0.280 176.529 176.300 -0.084 0.000 0.985 21 D CA 1.797 55.697 54.000 -0.167 0.000 0.834 21 D CB -0.024 40.721 40.800 -0.092 0.000 0.987 21 D HN 0.789 nan 8.370 nan 0.000 0.452 22 Y N -1.050 119.220 120.300 -0.049 0.000 2.714 22 Y HA -0.280 4.270 4.550 -0.001 0.000 0.473 22 Y C 1.775 177.645 175.900 -0.050 0.000 1.371 22 Y CA 1.021 59.086 58.100 -0.058 0.000 2.363 22 Y CB -1.991 36.438 38.460 -0.052 0.000 1.027 22 Y HN 0.109 nan 8.280 nan 0.000 0.516 23 N N 0.879 119.648 118.700 0.114 0.000 2.171 23 N HA -0.095 4.645 4.740 -0.001 0.000 0.184 23 N C 1.533 177.057 175.510 0.024 0.000 1.021 23 N CA 1.794 54.878 53.050 0.056 0.000 0.854 23 N CB -0.376 38.136 38.487 0.042 0.000 0.994 23 N HN 0.667 nan 8.380 nan 0.000 0.426 24 Q N 0.078 119.883 119.800 0.009 0.000 2.119 24 Q HA -0.026 4.314 4.340 -0.001 0.000 0.201 24 Q C 1.892 177.882 176.000 -0.017 0.000 0.972 24 Q CA 0.583 56.381 55.803 -0.008 0.000 0.847 24 Q CB -0.101 28.626 28.738 -0.018 0.000 0.903 24 Q HN 0.190 nan 8.270 nan 0.000 0.433 25 L N 0.788 121.997 121.223 -0.023 0.000 1.976 25 L HA -0.153 4.186 4.340 -0.001 0.000 0.209 25 L C 1.932 178.783 176.870 -0.031 0.000 1.071 25 L CA 1.680 56.500 54.840 -0.034 0.000 0.746 25 L CB -0.694 41.342 42.059 -0.039 0.000 0.890 25 L HN 0.242 nan 8.230 nan 0.000 0.432 26 I N 0.122 120.687 120.570 -0.008 0.000 2.248 26 I HA -0.377 3.792 4.170 -0.001 0.000 0.248 26 I C 1.959 178.059 176.117 -0.029 0.000 1.107 26 I CA 1.509 62.791 61.300 -0.029 0.000 1.373 26 I CB -0.379 37.620 38.000 -0.002 0.000 1.055 26 I HN 0.455 nan 8.210 nan 0.000 0.418 27 N N 0.157 118.849 118.700 -0.015 0.000 2.173 27 N HA -0.089 4.651 4.740 -0.001 0.000 0.184 27 N C 1.912 177.411 175.510 -0.018 0.000 1.025 27 N CA 1.328 54.370 53.050 -0.012 0.000 0.852 27 N CB -0.392 38.093 38.487 -0.004 0.000 0.998 27 N HN 0.142 nan 8.380 nan 0.000 0.427 28 S N 0.054 115.741 115.700 -0.021 0.000 2.419 28 S HA -0.029 4.440 4.470 -0.001 0.000 0.233 28 S C 2.029 176.611 174.600 -0.028 0.000 1.016 28 S CA 0.520 58.707 58.200 -0.021 0.000 0.974 28 S CB -0.153 63.034 63.200 -0.021 0.000 0.786 28 S HN 0.081 nan 8.310 nan 0.000 0.492 29 V N 0.542 120.429 119.914 -0.045 0.000 2.788 29 V HA 0.173 4.292 4.120 -0.001 0.000 0.251 29 V C 1.442 177.506 176.094 -0.049 0.000 1.068 29 V CA 0.836 63.099 62.300 -0.061 0.000 1.090 29 V CB -1.195 30.559 31.823 -0.115 0.000 0.710 29 V HN 0.615 nan 8.190 nan 0.000 0.467 30 G N 1.764 110.542 108.800 -0.037 0.000 2.470 30 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.286 30 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.286 30 G C -0.353 174.537 174.900 -0.018 0.000 1.115 30 G CA 0.362 45.450 45.100 -0.020 0.000 1.122 30 G HN 0.873 nan 8.290 nan 0.000 0.522 31 I N -2.991 117.565 120.570 -0.024 0.000 2.841 31 I HA 0.554 4.723 4.170 -0.001 0.000 0.298 31 I C -0.466 175.657 176.117 0.011 0.000 1.304 31 I CA -1.584 59.716 61.300 -0.000 0.000 1.019 31 I CB 1.867 39.853 38.000 -0.024 0.000 1.282 31 I HN 0.008 nan 8.210 nan 0.000 0.432 32 N N 2.720 121.443 118.700 0.037 0.000 2.524 32 N HA 0.502 5.242 4.740 -0.001 0.000 0.283 32 N C -0.144 175.395 175.510 0.048 0.000 1.142 32 N CA -0.374 52.698 53.050 0.037 0.000 0.984 32 N CB 2.052 40.563 38.487 0.041 0.000 1.155 32 N HN 0.852 nan 8.380 nan 0.000 0.467 33 A N 1.729 124.571 122.820 0.037 0.000 2.407 33 A HA 0.250 4.569 4.320 -0.001 0.000 0.248 33 A C 0.614 178.229 177.584 0.052 0.000 1.082 33 A CA -0.404 51.656 52.037 0.039 0.000 0.785 33 A CB -0.102 18.913 19.000 0.025 0.000 1.020 33 A HN 0.687 nan 8.150 nan 0.000 0.489 34 I N 2.691 123.298 120.570 0.062 0.000 2.576 34 I HA 0.007 4.176 4.170 -0.001 0.000 0.288 34 I C 1.368 177.522 176.117 0.061 0.000 1.126 34 I CA 0.187 61.531 61.300 0.074 0.000 1.362 34 I CB -0.110 37.947 38.000 0.094 0.000 1.419 34 I HN 0.810 nan 8.210 nan 0.000 0.533 35 T N 4.263 118.851 114.554 0.058 0.000 2.903 35 T HA 0.124 4.474 4.350 -0.001 0.000 0.314 35 T C -1.675 173.060 174.700 0.058 0.000 1.078 35 T CA -1.330 60.800 62.100 0.051 0.000 1.114 35 T CB 0.988 69.884 68.868 0.046 0.000 0.987 35 T HN 0.320 nan 8.240 nan 0.000 0.548 36 P HA -0.062 nan 4.420 nan 0.000 0.218 36 P C 1.780 179.117 177.300 0.061 0.000 1.149 36 P CA 0.980 64.114 63.100 0.056 0.000 0.817 36 P CB 0.025 31.753 31.700 0.047 0.000 0.785 37 Q N -0.231 119.601 119.800 0.054 0.000 2.077 37 Q HA -0.247 4.093 4.340 -0.001 0.000 0.206 37 Q C 2.320 178.360 176.000 0.066 0.000 0.989 37 Q CA 1.547 57.383 55.803 0.054 0.000 0.853 37 Q CB -0.574 28.192 28.738 0.045 0.000 0.907 37 Q HN 0.438 nan 8.270 nan 0.000 0.418 38 Q N 0.220 120.062 119.800 0.071 0.000 2.112 38 Q HA -0.177 4.163 4.340 -0.001 0.000 0.206 38 Q C 2.134 178.200 176.000 0.109 0.000 0.987 38 Q CA 1.257 57.112 55.803 0.086 0.000 0.858 38 Q CB -0.166 28.624 28.738 0.086 0.000 0.905 38 Q HN 0.461 nan 8.270 nan 0.000 0.420 39 I N 0.560 121.196 120.570 0.109 0.000 2.286 39 I HA -0.292 3.877 4.170 -0.001 0.000 0.248 39 I C 2.186 178.376 176.117 0.122 0.000 1.115 39 I CA 1.263 62.640 61.300 0.128 0.000 1.392 39 I CB -0.460 37.609 38.000 0.114 0.000 1.065 39 I HN 0.330 nan 8.210 nan 0.000 0.418 40 Q N 0.522 120.380 119.800 0.097 0.000 2.016 40 Q HA -0.205 4.134 4.340 -0.001 0.000 0.200 40 Q C 2.365 178.422 176.000 0.096 0.000 0.978 40 Q CA 1.282 57.137 55.803 0.088 0.000 0.833 40 Q CB -0.292 28.486 28.738 0.068 0.000 0.895 40 Q HN 0.375 nan 8.270 nan 0.000 0.427 41 R N 0.828 121.384 120.500 0.093 0.000 2.103 41 R HA -0.190 4.149 4.340 -0.001 0.000 0.242 41 R C 2.137 178.520 176.300 0.137 0.000 1.142 41 R CA 1.435 57.592 56.100 0.095 0.000 0.960 41 R CB -0.272 30.076 30.300 0.079 0.000 0.858 41 R HN 0.275 nan 8.270 nan 0.000 0.439 42 I N 0.306 120.981 120.570 0.175 0.000 2.179 42 I HA -0.274 3.895 4.170 -0.001 0.000 0.242 42 I C 2.552 178.780 176.117 0.185 0.000 1.088 42 I CA 1.503 62.952 61.300 0.247 0.000 1.357 42 I CB -0.441 37.714 38.000 0.258 0.000 1.051 42 I HN 0.384 nan 8.210 nan 0.000 0.409 43 E N 1.448 121.738 120.200 0.150 0.000 2.058 43 E HA -0.276 4.073 4.350 -0.001 0.000 0.194 43 E C 2.174 178.833 176.600 0.100 0.000 0.997 43 E CA 1.545 58.018 56.400 0.121 0.000 0.801 43 E CB 0.091 29.855 29.700 0.106 0.000 0.746 43 E HN 0.395 nan 8.360 nan 0.000 0.450 44 K N 0.118 120.576 120.400 0.096 0.000 2.001 44 K HA -0.182 4.138 4.320 -0.001 0.000 0.214 44 K C 2.326 178.978 176.600 0.087 0.000 1.050 44 K CA 1.640 57.974 56.287 0.079 0.000 0.934 44 K CB -0.276 32.265 32.500 0.069 0.000 0.718 44 K HN 0.219 nan 8.250 nan 0.000 0.443 45 L N 1.089 122.386 121.223 0.124 0.000 2.156 45 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 45 L C 2.658 179.626 176.870 0.162 0.000 1.095 45 L CA 1.032 55.966 54.840 0.156 0.000 0.770 45 L CB -0.504 41.679 42.059 0.207 0.000 0.914 45 L HN 0.279 nan 8.230 nan 0.000 0.439 46 S N -0.025 115.742 115.700 0.111 0.000 2.423 46 S HA -0.055 4.415 4.470 -0.001 0.000 0.231 46 S C 1.707 176.308 174.600 0.002 0.000 1.014 46 S CA 0.587 58.767 58.200 -0.033 0.000 0.965 46 S CB -0.497 62.634 63.200 -0.114 0.000 0.785 46 S HN 0.519 nan 8.310 nan 0.000 0.495 47 G N 0.955 109.779 108.800 0.039 0.000 2.249 47 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.273 47 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.273 47 G C -0.023 174.898 174.900 0.036 0.000 1.036 47 G CA 0.616 45.738 45.100 0.037 0.000 0.824 47 G HN 1.451 nan 8.290 nan 0.000 0.504 48 K N -2.904 117.527 120.400 0.050 0.000 2.575 48 K HA 0.924 5.243 4.320 -0.001 0.000 0.279 48 K C 0.153 176.807 176.600 0.091 0.000 0.969 48 K CA -0.062 56.265 56.287 0.066 0.000 0.868 48 K CB 0.682 33.226 32.500 0.073 0.000 1.457 48 K HN 1.874 nan 8.250 nan 0.000 0.426 49 A N 1.723 124.591 122.820 0.080 0.000 2.561 49 A HA 0.450 4.769 4.320 -0.001 0.000 0.234 49 A C -1.991 175.655 177.584 0.104 0.000 1.055 49 A CA -0.301 51.781 52.037 0.074 0.000 0.756 49 A CB -1.029 17.998 19.000 0.045 0.000 0.986 49 A HN 0.667 nan 8.150 nan 0.000 0.505 50 P HA 0.137 nan 4.420 nan 0.000 0.274 50 P C -0.027 177.266 177.300 -0.011 0.000 1.231 50 P CA -0.232 62.937 63.100 0.115 0.000 0.790 50 P CB 0.385 32.159 31.700 0.123 0.000 0.951 51 H N 2.378 121.255 119.070 -0.322 0.000 2.690 51 H HA -0.010 4.546 4.556 -0.001 0.000 0.365 51 H C 1.533 176.782 175.328 -0.132 0.000 1.142 51 H CA 0.379 56.153 56.048 -0.457 0.000 1.417 51 H CB 0.814 30.000 29.762 -0.961 0.000 1.446 51 H HN 0.631 nan 8.280 nan 0.000 0.599 52 H N 3.730 122.673 119.070 -0.211 0.000 2.529 52 H HA -0.100 4.456 4.556 -0.001 0.000 0.277 52 H C 1.128 176.568 175.328 0.187 0.000 0.999 52 H CA 0.568 56.608 56.048 -0.012 0.000 1.256 52 H CB -0.389 29.332 29.762 -0.069 0.000 1.402 52 H HN 0.673 nan 8.280 nan 0.000 0.566 53 Y N 0.960 121.049 120.300 -0.352 0.000 2.333 53 Y HA -0.117 4.433 4.550 -0.001 0.000 0.290 53 Y C 2.530 178.329 175.900 -0.168 0.000 1.144 53 Y CA 0.379 58.312 58.100 -0.279 0.000 1.228 53 Y CB 0.223 38.460 38.460 -0.371 0.000 0.985 53 Y HN 0.133 nan 8.280 nan 0.000 0.542 54 L N -1.002 120.281 121.223 0.100 0.000 2.145 54 L HA -0.144 4.195 4.340 -0.001 0.000 0.201 54 L C 2.686 179.606 176.870 0.084 0.000 1.075 54 L CA 1.139 56.046 54.840 0.111 0.000 0.773 54 L CB -0.474 41.707 42.059 0.203 0.000 0.936 54 L HN 0.169 nan 8.230 nan 0.000 0.451 55 S N 0.022 115.774 115.700 0.086 0.000 2.368 55 S HA -0.161 4.309 4.470 -0.001 0.000 0.224 55 S C 1.950 176.578 174.600 0.047 0.000 1.029 55 S CA 0.712 58.954 58.200 0.070 0.000 0.988 55 S CB -0.311 62.933 63.200 0.073 0.000 0.838 55 S HN 0.345 nan 8.310 nan 0.000 0.462 56 R N 0.946 121.470 120.500 0.041 0.000 2.310 56 R HA 0.266 4.605 4.340 -0.001 0.000 0.202 56 R C 1.195 177.466 176.300 -0.048 0.000 0.933 56 R CA 0.364 56.466 56.100 0.003 0.000 1.054 56 R CB -0.283 30.018 30.300 0.001 0.000 0.985 56 R HN 0.614 nan 8.270 nan 0.000 0.489 57 G N 1.071 109.844 108.800 -0.045 0.000 2.246 57 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.273 57 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.273 57 G C 0.723 175.509 174.900 -0.190 0.000 1.055 57 G CA 0.269 45.319 45.100 -0.084 0.000 0.851 57 G HN 0.192 nan 8.290 nan 0.000 0.500 58 V N -1.134 118.630 119.914 -0.250 0.000 2.343 58 V HA 0.060 4.180 4.120 -0.001 0.000 0.247 58 V C 1.447 177.251 176.094 -0.483 0.000 1.051 58 V CA 1.638 63.662 62.300 -0.461 0.000 1.036 58 V CB -0.348 31.023 31.823 -0.752 0.000 0.654 58 V HN 0.391 nan 8.190 nan 0.000 0.451 59 F N 0.483 120.244 119.950 -0.315 0.000 2.391 59 F HA 0.412 4.938 4.527 -0.001 0.000 0.359 59 F C 0.776 176.499 175.800 -0.128 0.000 1.122 59 F CA -0.428 57.447 58.000 -0.209 0.000 1.120 59 F CB 1.082 39.902 39.000 -0.299 0.000 1.142 59 F HN -0.043 nan 8.300 nan 0.000 0.483 60 L N 1.062 122.286 121.223 0.001 0.000 2.547 60 L HA 0.686 5.026 4.340 -0.001 0.000 0.218 60 L C 0.686 177.584 176.870 0.047 0.000 1.048 60 L CA -0.090 54.732 54.840 -0.029 0.000 0.859 60 L CB -0.272 41.678 42.059 -0.180 0.000 1.128 60 L HN 0.412 nan 8.230 nan 0.000 0.483 61 A N 0.291 123.181 122.820 0.116 0.000 2.313 61 A HA 0.798 5.118 4.320 -0.001 0.000 0.323 61 A C -0.953 176.802 177.584 0.286 0.000 1.133 61 A CA -0.374 51.765 52.037 0.170 0.000 0.847 61 A CB 1.333 20.401 19.000 0.113 0.000 1.308 61 A HN 0.262 nan 8.150 nan 0.000 0.475 62 E N 0.293 120.646 120.200 0.254 0.000 2.372 62 E HA 0.361 4.710 4.350 -0.001 0.000 0.279 62 E C -0.929 175.782 176.600 0.184 0.000 0.946 62 E CA -0.467 56.039 56.400 0.176 0.000 0.769 62 E CB 2.025 31.789 29.700 0.106 0.000 1.230 62 E HN 0.626 nan 8.360 nan 0.000 0.442 63 K N 1.102 121.575 120.400 0.121 0.000 2.274 63 K HA 0.267 4.586 4.320 -0.001 0.000 0.219 63 K C 0.363 176.997 176.600 0.057 0.000 1.058 63 K CA 0.370 56.723 56.287 0.110 0.000 0.920 63 K CB 0.411 32.971 32.500 0.100 0.000 1.124 63 K HN 0.303 nan 8.250 nan 0.000 0.464 64 S N 1.297 117.011 115.700 0.024 0.000 2.474 64 S HA 0.231 4.701 4.470 -0.001 0.000 0.224 64 S C 0.407 175.033 174.600 0.044 0.000 1.209 64 S CA -0.330 57.891 58.200 0.034 0.000 1.212 64 S CB 0.644 63.865 63.200 0.035 0.000 1.137 64 S HN 0.255 nan 8.310 nan 0.000 0.446 65 L N 1.038 122.284 121.223 0.039 0.000 2.056 65 L HA -0.108 4.232 4.340 -0.001 0.000 0.207 65 L C 1.646 178.567 176.870 0.085 0.000 1.078 65 L CA 1.502 56.375 54.840 0.054 0.000 0.749 65 L CB -0.107 41.980 42.059 0.047 0.000 0.901 65 L HN 0.309 nan 8.230 nan 0.000 0.433 66 D N 0.265 120.700 120.400 0.059 0.000 2.116 66 D HA -0.225 4.414 4.640 -0.001 0.000 0.193 66 D C 2.144 178.462 176.300 0.029 0.000 0.998 66 D CA 1.360 55.385 54.000 0.042 0.000 0.836 66 D CB -0.004 40.816 40.800 0.033 0.000 0.951 66 D HN 0.328 nan 8.370 nan 0.000 0.449 67 K N -0.332 120.090 120.400 0.037 0.000 2.057 67 K HA -0.135 4.184 4.320 -0.001 0.000 0.207 67 K C 2.133 178.733 176.600 0.000 0.000 1.049 67 K CA 0.668 56.964 56.287 0.016 0.000 0.931 67 K CB -0.321 32.195 32.500 0.027 0.000 0.714 67 K HN 0.104 nan 8.250 nan 0.000 0.440 68 F N 1.744 121.634 119.950 -0.099 0.000 2.171 68 F HA -0.147 4.379 4.527 -0.001 0.000 0.300 68 F C 1.738 177.422 175.800 -0.194 0.000 1.090 68 F CA 1.218 59.130 58.000 -0.147 0.000 1.293 68 F CB -0.014 38.891 39.000 -0.157 0.000 1.013 68 F HN -0.095 nan 8.300 nan 0.000 0.486 69 L N -0.369 120.832 121.223 -0.036 0.000 2.072 69 L HA -0.196 4.144 4.340 -0.001 0.000 0.205 69 L C 2.180 178.934 176.870 -0.194 0.000 1.079 69 L CA 1.174 55.923 54.840 -0.151 0.000 0.752 69 L CB -0.847 41.191 42.059 -0.035 0.000 0.906 69 L HN 0.021 nan 8.230 nan 0.000 0.436 70 D N 0.293 120.616 120.400 -0.127 0.000 2.133 70 D HA -0.214 4.426 4.640 -0.001 0.000 0.195 70 D C 1.725 177.917 176.300 -0.181 0.000 0.997 70 D CA 1.480 55.408 54.000 -0.119 0.000 0.840 70 D CB -0.179 40.576 40.800 -0.076 0.000 0.947 70 D HN 0.333 nan 8.370 nan 0.000 0.452 71 D N -0.067 120.173 120.400 -0.267 0.000 2.103 71 D HA -0.075 4.565 4.640 -0.001 0.000 0.199 71 D C 2.398 178.474 176.300 -0.374 0.000 0.978 71 D CA 0.319 54.129 54.000 -0.318 0.000 0.829 71 D CB -0.323 40.237 40.800 -0.399 0.000 0.981 71 D HN 0.058 nan 8.370 nan 0.000 0.464 72 V N 1.159 120.749 119.914 -0.540 0.000 2.287 72 V HA -0.257 3.863 4.120 -0.001 0.000 0.248 72 V C 2.459 178.379 176.094 -0.289 0.000 1.053 72 V CA 1.947 63.945 62.300 -0.502 0.000 1.027 72 V CB -0.498 30.877 31.823 -0.747 0.000 0.646 72 V HN 0.218 nan 8.190 nan 0.000 0.447 73 E N 0.295 120.351 120.200 -0.240 0.000 2.110 73 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 73 E C 1.935 178.471 176.600 -0.107 0.000 0.988 73 E CA 1.211 57.529 56.400 -0.136 0.000 0.804 73 E CB -0.245 29.392 29.700 -0.105 0.000 0.745 73 E HN 0.592 nan 8.360 nan 0.000 0.458 74 A N -0.003 122.744 122.820 -0.123 0.000 2.252 74 A HA 0.177 4.497 4.320 -0.001 0.000 0.207 74 A C 1.260 178.792 177.584 -0.086 0.000 1.194 74 A CA 1.158 53.139 52.037 -0.092 0.000 0.809 74 A CB -0.974 17.970 19.000 -0.093 0.000 0.814 74 A HN 0.337 nan 8.150 nan 0.000 0.482 75 K N -0.102 120.240 120.400 -0.097 0.000 3.016 75 K HA -0.241 4.078 4.320 -0.001 0.000 0.262 75 K C 0.003 176.558 176.600 -0.075 0.000 1.043 75 K CA 2.156 58.397 56.287 -0.076 0.000 0.761 75 K CB -2.779 29.695 32.500 -0.044 0.000 1.230 75 K HN 0.790 nan 8.250 nan 0.000 0.485 76 K N 0.744 121.077 120.400 -0.112 0.000 2.144 76 K HA 0.345 4.664 4.320 -0.001 0.000 0.270 76 K C -2.105 174.437 176.600 -0.097 0.000 1.005 76 K CA -1.692 54.536 56.287 -0.099 0.000 0.932 76 K CB 1.052 33.476 32.500 -0.127 0.000 1.021 76 K HN 0.268 nan 8.250 nan 0.000 0.462 77 P HA -0.035 nan 4.420 nan 0.000 0.263 77 P C -0.902 176.363 177.300 -0.060 0.000 1.195 77 P CA 0.124 63.233 63.100 0.016 0.000 0.762 77 P CB 0.495 32.236 31.700 0.068 0.000 0.799 78 T N 0.635 115.193 114.554 0.006 0.000 2.843 78 T HA 0.788 5.138 4.350 -0.001 0.000 0.302 78 T C -0.775 174.097 174.700 0.286 0.000 1.232 78 T CA -0.833 61.266 62.100 -0.003 0.000 1.009 78 T CB 1.594 70.274 68.868 -0.313 0.000 1.254 78 T HN 0.408 nan 8.240 nan 0.000 0.504 79 F N -0.643 119.400 119.950 0.155 0.000 2.641 79 F HA 0.805 5.332 4.527 -0.001 0.000 0.308 79 F C -1.983 173.921 175.800 0.173 0.000 1.105 79 F CA -1.647 56.472 58.000 0.197 0.000 0.964 79 F CB 0.995 40.140 39.000 0.241 0.000 1.294 79 F HN 0.630 nan 8.300 nan 0.000 0.442 80 I N 3.779 124.465 120.570 0.193 0.000 2.365 80 I HA 0.396 4.566 4.170 -0.001 0.000 0.291 80 I C -1.155 175.071 176.117 0.183 0.000 1.004 80 I CA -0.615 60.700 61.300 0.024 0.000 1.311 80 I CB 1.437 39.445 38.000 0.013 0.000 1.401 80 I HN 0.645 nan 8.210 nan 0.000 0.491 81 F N 7.821 127.722 119.950 -0.082 0.000 2.551 81 F HA 0.740 5.267 4.527 -0.001 0.000 0.316 81 F C -1.031 174.768 175.800 -0.001 0.000 1.089 81 F CA -0.708 57.313 58.000 0.034 0.000 0.915 81 F CB 1.178 40.234 39.000 0.093 0.000 1.186 81 F HN 0.165 nan 8.300 nan 0.000 0.456 82 I N 4.707 124.701 120.570 -0.959 0.000 2.769 82 I HA 0.377 4.546 4.170 -0.001 0.000 0.298 82 I C -1.431 174.020 176.117 -1.111 0.000 1.128 82 I CA -0.960 59.860 61.300 -0.800 0.000 1.031 82 I CB 2.407 40.191 38.000 -0.359 0.000 1.235 82 I HN 0.618 nan 8.210 nan 0.000 0.423 83 Q N 4.121 123.579 119.800 -0.569 0.000 2.353 83 Q HA 0.615 4.954 4.340 -0.001 0.000 0.268 83 Q C -1.638 174.319 176.000 -0.071 0.000 1.045 83 Q CA -1.153 54.492 55.803 -0.262 0.000 0.811 83 Q CB 3.071 31.849 28.738 0.067 0.000 1.305 83 Q HN 0.373 nan 8.270 nan 0.000 0.447 84 K N 2.542 122.914 120.400 -0.046 0.000 2.378 84 K HA 0.278 4.598 4.320 -0.001 0.000 0.252 84 K C -1.730 174.933 176.600 0.105 0.000 0.931 84 K CA -0.757 55.547 56.287 0.027 0.000 0.794 84 K CB 1.839 34.321 32.500 -0.030 0.000 1.181 84 K HN 0.707 nan 8.250 nan 0.000 0.425 85 Y N 5.237 125.551 120.300 0.024 0.000 2.425 85 Y HA 0.219 4.768 4.550 -0.001 0.000 0.347 85 Y C -1.999 173.921 175.900 0.032 0.000 0.976 85 Y CA -2.085 56.039 58.100 0.040 0.000 1.190 85 Y CB 0.757 39.252 38.460 0.059 0.000 1.136 85 Y HN 0.362 nan 8.280 nan 0.000 0.517 86 P HA 0.120 nan 4.420 nan 0.000 0.271 86 P C -1.261 175.932 177.300 -0.179 0.000 1.216 86 P CA 0.118 63.125 63.100 -0.155 0.000 0.771 86 P CB 1.316 32.934 31.700 -0.138 0.000 0.864 87 Q N 0.715 120.488 119.800 -0.045 0.000 2.553 87 Q HA 0.242 4.582 4.340 -0.001 0.000 0.293 87 Q C 0.759 176.769 176.000 0.017 0.000 1.038 87 Q CA -0.843 54.961 55.803 0.002 0.000 0.777 87 Q CB 2.413 31.201 28.738 0.084 0.000 1.487 87 Q HN 0.289 nan 8.270 nan 0.000 0.426 88 K N 0.534 120.956 120.400 0.036 0.000 2.044 88 K HA -0.001 4.318 4.320 -0.001 0.000 0.204 88 K C -0.301 176.326 176.600 0.045 0.000 1.049 88 K CA 1.098 57.411 56.287 0.044 0.000 0.945 88 K CB 0.380 32.910 32.500 0.050 0.000 0.724 88 K HN 0.440 nan 8.250 nan 0.000 0.440 89 E N 1.143 121.369 120.200 0.043 0.000 2.130 89 E HA 0.121 4.471 4.350 -0.001 0.000 0.284 89 E C -1.353 175.244 176.600 -0.004 0.000 1.018 89 E CA -0.448 55.971 56.400 0.031 0.000 0.817 89 E CB 1.979 31.708 29.700 0.048 0.000 1.078 89 E HN -0.077 nan 8.360 nan 0.000 0.396 90 V N 3.702 123.575 119.914 -0.068 0.000 2.339 90 V HA 0.247 4.366 4.120 -0.001 0.000 0.261 90 V C 0.533 176.576 176.094 -0.086 0.000 1.058 90 V CA -0.453 61.755 62.300 -0.154 0.000 0.897 90 V CB 0.414 31.942 31.823 -0.490 0.000 1.052 90 V HN 0.744 nan 8.190 nan 0.000 0.480 91 A N 4.425 127.233 122.820 -0.021 0.000 2.346 91 A HA 0.434 4.754 4.320 -0.001 0.000 0.252 91 A C 1.335 178.928 177.584 0.015 0.000 1.089 91 A CA -0.305 51.737 52.037 0.008 0.000 0.797 91 A CB 0.344 19.369 19.000 0.041 0.000 1.047 91 A HN 0.841 nan 8.150 nan 0.000 0.494 92 L N -0.161 121.064 121.223 0.004 0.000 2.083 92 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 92 L C 2.448 179.395 176.870 0.128 0.000 1.083 92 L CA 2.005 56.833 54.840 -0.021 0.000 0.752 92 L CB -0.478 41.474 42.059 -0.179 0.000 0.899 92 L HN 0.959 nan 8.230 nan 0.000 0.433 93 E N -0.350 119.935 120.200 0.142 0.000 2.114 93 E HA -0.284 4.065 4.350 -0.001 0.000 0.199 93 E C 1.829 178.541 176.600 0.185 0.000 1.008 93 E CA 1.409 57.909 56.400 0.167 0.000 0.810 93 E CB -0.234 29.544 29.700 0.129 0.000 0.739 93 E HN 0.521 nan 8.360 nan 0.000 0.456 94 E N 0.449 120.747 120.200 0.163 0.000 2.219 94 E HA -0.218 4.131 4.350 -0.001 0.000 0.198 94 E C 1.784 178.511 176.600 0.212 0.000 0.998 94 E CA 0.875 57.363 56.400 0.146 0.000 0.818 94 E CB -0.412 29.337 29.700 0.082 0.000 0.741 94 E HN 0.473 nan 8.360 nan 0.000 0.477 95 Y N 0.903 121.323 120.300 0.200 0.000 2.207 95 Y HA -0.261 4.288 4.550 -0.001 0.000 0.287 95 Y C 2.119 178.225 175.900 0.343 0.000 1.156 95 Y CA 1.203 59.525 58.100 0.370 0.000 1.182 95 Y CB -0.122 38.611 38.460 0.455 0.000 0.979 95 Y HN -0.063 nan 8.280 nan 0.000 0.521 96 I N -0.080 120.766 120.570 0.460 0.000 2.076 96 I HA -0.398 3.771 4.170 -0.001 0.000 0.237 96 I C 2.763 179.093 176.117 0.354 0.000 1.059 96 I CA 2.453 63.982 61.300 0.383 0.000 1.317 96 I CB -1.169 36.712 38.000 -0.198 0.000 1.037 96 I HN 0.382 nan 8.210 nan 0.000 0.398 97 T N -0.868 113.825 114.554 0.232 0.000 2.788 97 T HA -0.150 4.200 4.350 -0.001 0.000 0.268 97 T C 1.934 176.676 174.700 0.070 0.000 1.044 97 T CA 1.291 63.560 62.100 0.282 0.000 1.139 97 T CB -0.885 68.125 68.868 0.235 0.000 0.867 97 T HN 0.255 nan 8.240 nan 0.000 0.454 98 L N 0.868 122.001 121.223 -0.150 0.000 1.976 98 L HA -0.033 4.306 4.340 -0.001 0.000 0.209 98 L C 3.071 179.592 176.870 -0.581 0.000 1.071 98 L CA 1.940 56.486 54.840 -0.490 0.000 0.746 98 L CB -0.694 40.692 42.059 -1.121 0.000 0.890 98 L HN 0.297 nan 8.230 nan 0.000 0.432 99 E N 0.458 120.314 120.200 -0.574 0.000 2.085 99 E HA -0.302 4.048 4.350 -0.001 0.000 0.194 99 E C 2.024 178.535 176.600 -0.148 0.000 0.994 99 E CA 1.708 57.975 56.400 -0.220 0.000 0.801 99 E CB -0.483 29.236 29.700 0.033 0.000 0.743 99 E HN 0.417 nan 8.360 nan 0.000 0.453 100 F N -0.189 119.612 119.950 -0.249 0.000 2.259 100 F HA 0.021 4.547 4.527 -0.001 0.000 0.298 100 F C 2.093 177.762 175.800 -0.219 0.000 1.088 100 F CA 0.839 58.646 58.000 -0.322 0.000 1.358 100 F CB -0.101 38.783 39.000 -0.192 0.000 1.040 100 F HN 0.191 nan 8.300 nan 0.000 0.505 101 A N 0.759 123.497 122.820 -0.138 0.000 1.877 101 A HA -0.222 4.097 4.320 -0.001 0.000 0.216 101 A C 2.315 179.848 177.584 -0.085 0.000 1.186 101 A CA 1.619 53.586 52.037 -0.117 0.000 0.620 101 A CB -0.879 18.149 19.000 0.048 0.000 0.822 101 A HN 0.410 nan 8.150 nan 0.000 0.443 102 R N -1.621 118.784 120.500 -0.158 0.000 2.096 102 R HA -0.241 4.099 4.340 -0.001 0.000 0.240 102 R C 2.099 178.264 176.300 -0.224 0.000 1.139 102 R CA 2.327 58.206 56.100 -0.367 0.000 0.952 102 R CB -0.662 29.253 30.300 -0.642 0.000 0.854 102 R HN 0.628 nan 8.270 nan 0.000 0.436 103 Y N 1.306 121.396 120.300 -0.349 0.000 2.128 103 Y HA -0.209 4.341 4.550 -0.001 0.000 0.284 103 Y C 2.016 177.658 175.900 -0.429 0.000 1.154 103 Y CA 1.779 59.668 58.100 -0.352 0.000 1.149 103 Y CB -0.579 37.598 38.460 -0.471 0.000 0.976 103 Y HN 0.058 nan 8.280 nan 0.000 0.505 104 L N 0.173 120.911 121.223 -0.808 0.000 2.046 104 L HA -0.248 4.091 4.340 -0.001 0.000 0.208 104 L C 2.783 179.330 176.870 -0.539 0.000 1.077 104 L CA 1.882 56.187 54.840 -0.892 0.000 0.747 104 L CB -0.689 40.991 42.059 -0.632 0.000 0.896 104 L HN 0.334 nan 8.230 nan 0.000 0.432 105 Q N 0.301 119.942 119.800 -0.266 0.000 2.030 105 Q HA -0.307 4.033 4.340 -0.001 0.000 0.204 105 Q C 1.837 177.759 176.000 -0.131 0.000 0.986 105 Q CA 2.436 58.193 55.803 -0.077 0.000 0.843 105 Q CB -0.084 28.690 28.738 0.061 0.000 0.904 105 Q HN 0.500 nan 8.270 nan 0.000 0.420 106 D N -0.440 119.841 120.400 -0.197 0.000 2.123 106 D HA -0.181 4.458 4.640 -0.001 0.000 0.196 106 D C 1.736 177.883 176.300 -0.256 0.000 0.992 106 D CA 1.780 55.679 54.000 -0.168 0.000 0.833 106 D CB -0.206 40.515 40.800 -0.132 0.000 0.954 106 D HN 0.386 nan 8.370 nan 0.000 0.455 107 A N -0.887 121.606 122.820 -0.545 0.000 1.902 107 A HA -0.062 4.257 4.320 -0.001 0.000 0.217 107 A C 1.909 179.181 177.584 -0.520 0.000 1.181 107 A CA 1.295 52.892 52.037 -0.732 0.000 0.623 107 A CB -0.776 17.364 19.000 -1.433 0.000 0.818 107 A HN 0.469 nan 8.150 nan 0.000 0.443 108 F N -2.546 117.312 119.950 -0.154 0.000 2.724 108 F HA 0.221 4.747 4.527 -0.001 0.000 0.306 108 F C 0.675 176.449 175.800 -0.042 0.000 1.100 108 F CA 0.063 58.014 58.000 -0.082 0.000 1.255 108 F CB 0.264 39.229 39.000 -0.058 0.000 1.072 108 F HN 0.246 nan 8.300 nan 0.000 0.589 109 N N 2.327 121.092 118.700 0.107 0.000 2.568 109 N HA -0.207 4.533 4.740 -0.001 0.000 0.277 109 N C -1.146 174.434 175.510 0.117 0.000 1.200 109 N CA 0.321 53.422 53.050 0.087 0.000 0.702 109 N CB -1.038 37.488 38.487 0.065 0.000 0.889 109 N HN 0.473 nan 8.380 nan 0.000 0.546 110 I N 0.448 121.099 120.570 0.135 0.000 2.918 110 I HA 0.222 4.391 4.170 -0.001 0.000 0.301 110 I C -0.117 176.103 176.117 0.173 0.000 1.312 110 I CA -0.926 60.473 61.300 0.166 0.000 1.007 110 I CB 1.837 39.971 38.000 0.223 0.000 1.281 110 I HN 0.395 nan 8.210 nan 0.000 0.440 111 Q N 3.335 123.258 119.800 0.205 0.000 2.364 111 Q HA 0.373 4.712 4.340 -0.001 0.000 0.267 111 Q C -1.645 174.473 176.000 0.197 0.000 0.999 111 Q CA 0.186 56.092 55.803 0.173 0.000 0.886 111 Q CB 1.174 30.004 28.738 0.153 0.000 1.243 111 Q HN 0.389 nan 8.270 nan 0.000 0.415 112 V N 6.026 126.004 119.914 0.106 0.000 2.555 112 V HA 0.514 4.633 4.120 -0.001 0.000 0.302 112 V C -0.314 175.776 176.094 -0.007 0.000 1.038 112 V CA -0.624 61.718 62.300 0.071 0.000 0.887 112 V CB 1.597 33.410 31.823 -0.016 0.000 0.991 112 V HN 0.747 nan 8.190 nan 0.000 0.434 113 I N 5.644 126.250 120.570 0.059 0.000 2.498 113 I HA 0.550 4.719 4.170 -0.001 0.000 0.290 113 I C -0.869 175.211 176.117 -0.062 0.000 1.032 113 I CA -0.414 60.885 61.300 -0.002 0.000 1.073 113 I CB 2.082 40.038 38.000 -0.072 0.000 1.251 113 I HN 0.392 nan 8.210 nan 0.000 0.426 114 I N 5.527 125.941 120.570 -0.259 0.000 2.447 114 I HA 0.273 4.443 4.170 -0.001 0.000 0.287 114 I C -0.410 175.347 176.117 -0.599 0.000 1.023 114 I CA -0.498 60.540 61.300 -0.437 0.000 1.083 114 I CB 1.978 39.727 38.000 -0.419 0.000 1.245 114 I HN 0.589 nan 8.210 nan 0.000 0.434 115 Q N 7.019 126.466 119.800 -0.588 0.000 2.274 115 Q HA 0.522 4.861 4.340 -0.001 0.000 0.256 115 Q C -1.187 174.576 176.000 -0.394 0.000 0.927 115 Q CA -0.491 54.877 55.803 -0.724 0.000 0.939 115 Q CB 1.325 30.019 28.738 -0.073 0.000 1.201 115 Q HN 0.599 nan 8.270 nan 0.000 0.426 116 I N 5.534 125.887 120.570 -0.362 0.000 2.321 116 I HA 0.132 4.301 4.170 -0.001 0.000 0.291 116 I C -0.051 176.042 176.117 -0.040 0.000 0.998 116 I CA -0.584 60.629 61.300 -0.144 0.000 1.227 116 I CB 1.233 39.166 38.000 -0.111 0.000 1.368 116 I HN 0.603 nan 8.210 nan 0.000 0.466 117 L N 6.230 127.455 121.223 0.004 0.000 2.727 117 L HA 0.064 4.403 4.340 -0.001 0.000 0.237 117 L C 1.136 177.976 176.870 -0.051 0.000 1.370 117 L CA -0.359 54.508 54.840 0.046 0.000 1.248 117 L CB -0.739 41.423 42.059 0.171 0.000 1.556 117 L HN 0.664 nan 8.230 nan 0.000 0.420 118 D N 0.040 120.406 120.400 -0.056 0.000 2.097 118 D HA -0.263 4.376 4.640 -0.001 0.000 0.195 118 D C 1.415 177.634 176.300 -0.136 0.000 0.989 118 D CA 1.667 55.638 54.000 -0.049 0.000 0.827 118 D CB -0.162 40.705 40.800 0.111 0.000 0.966 118 D HN 0.491 nan 8.370 nan 0.000 0.456 119 D N 1.455 121.567 120.400 -0.479 0.000 2.104 119 D HA -0.203 4.436 4.640 -0.001 0.000 0.194 119 D C 2.307 178.520 176.300 -0.145 0.000 0.994 119 D CA 0.811 54.433 54.000 -0.629 0.000 0.830 119 D CB -0.898 39.383 40.800 -0.865 0.000 0.959 119 D HN 0.387 nan 8.370 nan 0.000 0.452 120 I N 0.043 120.593 120.570 -0.033 0.000 2.361 120 I HA -0.220 3.950 4.170 -0.001 0.000 0.251 120 I C 2.549 178.772 176.117 0.176 0.000 1.133 120 I CA 0.959 62.328 61.300 0.115 0.000 1.413 120 I CB -0.270 37.871 38.000 0.235 0.000 1.073 120 I HN -0.016 nan 8.210 nan 0.000 0.424 121 K N 1.241 121.657 120.400 0.026 0.000 2.002 121 K HA -0.146 4.173 4.320 -0.001 0.000 0.209 121 K C 2.001 178.636 176.600 0.060 0.000 1.048 121 K CA 1.448 57.706 56.287 -0.048 0.000 0.930 121 K CB -0.270 32.058 32.500 -0.287 0.000 0.714 121 K HN 0.034 nan 8.250 nan 0.000 0.438 122 V N 1.274 121.226 119.914 0.063 0.000 2.324 122 V HA -0.264 3.855 4.120 -0.001 0.000 0.250 122 V C 2.222 178.368 176.094 0.088 0.000 1.060 122 V CA 1.860 64.220 62.300 0.099 0.000 1.042 122 V CB -0.423 31.512 31.823 0.187 0.000 0.650 122 V HN 0.331 nan 8.190 nan 0.000 0.450 123 L N 0.009 121.281 121.223 0.082 0.000 2.217 123 L HA -0.040 4.300 4.340 -0.001 0.000 0.211 123 L C 1.513 178.433 176.870 0.084 0.000 1.107 123 L CA 0.871 55.752 54.840 0.068 0.000 0.783 123 L CB -0.426 41.662 42.059 0.049 0.000 0.919 123 L HN 0.379 nan 8.230 nan 0.000 0.442 124 N N 1.009 119.784 118.700 0.126 0.000 2.375 124 N HA 0.047 4.787 4.740 -0.001 0.000 0.220 124 N C 0.034 175.613 175.510 0.114 0.000 1.170 124 N CA 0.038 53.171 53.050 0.138 0.000 0.833 124 N CB 0.170 38.783 38.487 0.210 0.000 1.069 124 N HN 0.151 nan 8.380 nan 0.000 0.479 125 R N -0.145 120.407 120.500 0.086 0.000 3.741 125 R HA -0.212 4.127 4.340 -0.001 0.000 0.292 125 R C 0.073 176.416 176.300 0.072 0.000 1.176 125 R CA 0.848 56.988 56.100 0.067 0.000 0.794 125 R CB -1.514 28.819 30.300 0.054 0.000 1.213 125 R HN 0.446 nan 8.270 nan 0.000 0.494 126 E N -0.650 119.603 120.200 0.088 0.000 2.481 126 E HA 0.321 4.671 4.350 -0.001 0.000 0.198 126 E C 0.073 176.707 176.600 0.056 0.000 1.027 126 E CA 0.495 56.946 56.400 0.085 0.000 0.900 126 E CB 0.947 30.726 29.700 0.131 0.000 0.993 126 E HN 0.443 nan 8.360 nan 0.000 0.482 127 A N 0.616 123.465 122.820 0.048 0.000 2.594 127 A HA 0.364 4.684 4.320 -0.001 0.000 0.296 127 A C -0.140 177.469 177.584 0.041 0.000 1.056 127 A CA -0.890 51.169 52.037 0.036 0.000 0.693 127 A CB 0.718 19.731 19.000 0.021 0.000 1.278 127 A HN 0.059 nan 8.150 nan 0.000 0.408 128 T N -0.347 114.225 114.554 0.031 0.000 2.788 128 T HA 0.482 4.832 4.350 -0.001 0.000 0.287 128 T C 1.409 176.125 174.700 0.028 0.000 1.007 128 T CA 0.042 62.157 62.100 0.023 0.000 1.005 128 T CB 0.214 69.086 68.868 0.008 0.000 1.012 128 T HN 0.495 nan 8.240 nan 0.000 0.530 129 I N 1.280 121.849 120.570 -0.000 0.000 2.264 129 I HA -0.213 3.956 4.170 -0.001 0.000 0.248 129 I C 2.192 178.291 176.117 -0.029 0.000 1.111 129 I CA 1.456 62.732 61.300 -0.041 0.000 1.382 129 I CB -0.535 37.339 38.000 -0.209 0.000 1.060 129 I HN 0.630 nan 8.210 nan 0.000 0.418 130 N N 0.723 119.407 118.700 -0.026 0.000 2.109 130 N HA -0.145 4.595 4.740 -0.001 0.000 0.188 130 N C 1.684 177.201 175.510 0.010 0.000 1.034 130 N CA 1.067 54.109 53.050 -0.012 0.000 0.846 130 N CB -0.281 38.198 38.487 -0.014 0.000 1.010 130 N HN 0.311 nan 8.380 nan 0.000 0.425 131 E N 0.594 120.803 120.200 0.015 0.000 2.070 131 E HA -0.215 4.135 4.350 -0.001 0.000 0.197 131 E C 1.912 178.528 176.600 0.027 0.000 1.004 131 E CA 1.417 57.831 56.400 0.022 0.000 0.805 131 E CB -0.212 29.502 29.700 0.022 0.000 0.744 131 E HN 0.413 nan 8.360 nan 0.000 0.451 132 A N 0.785 123.627 122.820 0.036 0.000 1.933 132 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 132 A C 2.239 179.857 177.584 0.055 0.000 1.175 132 A CA 1.895 53.958 52.037 0.043 0.000 0.628 132 A CB -0.632 18.424 19.000 0.093 0.000 0.814 132 A HN 0.269 nan 8.150 nan 0.000 0.444 133 S N -0.498 115.239 115.700 0.062 0.000 2.368 133 S HA -0.194 4.275 4.470 -0.001 0.000 0.224 133 S C 2.079 176.711 174.600 0.053 0.000 1.029 133 S CA 1.834 60.072 58.200 0.065 0.000 0.988 133 S CB -0.311 62.916 63.200 0.045 0.000 0.838 133 S HN 0.588 nan 8.310 nan 0.000 0.462 134 K N 0.009 120.435 120.400 0.042 0.000 2.147 134 K HA -0.001 4.319 4.320 -0.001 0.000 0.205 134 K C 2.187 178.819 176.600 0.053 0.000 1.049 134 K CA 1.495 57.808 56.287 0.044 0.000 0.936 134 K CB -0.176 32.346 32.500 0.037 0.000 0.722 134 K HN 0.477 nan 8.250 nan 0.000 0.446 135 M N -0.388 119.240 119.600 0.046 0.000 2.156 135 M HA -0.106 4.373 4.480 -0.001 0.000 0.264 135 M C 2.175 178.509 176.300 0.057 0.000 1.067 135 M CA 1.386 56.716 55.300 0.049 0.000 1.131 135 M CB -0.042 32.567 32.600 0.016 0.000 1.368 135 M HN 0.015 nan 8.290 nan 0.000 0.416 136 S N 0.846 116.572 115.700 0.043 0.000 2.368 136 S HA -0.107 4.362 4.470 -0.001 0.000 0.225 136 S C 1.631 176.268 174.600 0.062 0.000 1.030 136 S CA 1.271 59.497 58.200 0.044 0.000 0.999 136 S CB -0.528 62.702 63.200 0.049 0.000 0.844 136 S HN 0.418 nan 8.310 nan 0.000 0.459 137 N N 1.867 120.607 118.700 0.068 0.000 2.043 137 N HA -0.100 4.639 4.740 -0.001 0.000 0.193 137 N C 1.278 176.835 175.510 0.080 0.000 1.037 137 N CA 1.387 54.479 53.050 0.070 0.000 0.851 137 N CB -0.743 37.782 38.487 0.063 0.000 1.027 137 N HN 0.295 nan 8.380 nan 0.000 0.422 138 D N 0.579 121.038 120.400 0.098 0.000 2.116 138 D HA -0.141 4.499 4.640 -0.001 0.000 0.193 138 D C 2.041 178.496 176.300 0.259 0.000 0.998 138 D CA 0.484 54.570 54.000 0.143 0.000 0.836 138 D CB -0.486 40.427 40.800 0.187 0.000 0.951 138 D HN 0.109 nan 8.370 nan 0.000 0.449 139 L N 0.566 121.932 121.223 0.238 0.000 2.012 139 L HA -0.158 4.182 4.340 -0.001 0.000 0.210 139 L C 2.272 179.265 176.870 0.204 0.000 1.073 139 L CA 1.644 56.638 54.840 0.256 0.000 0.748 139 L CB -0.669 41.451 42.059 0.103 0.000 0.891 139 L HN 0.026 nan 8.230 nan 0.000 0.431 140 M N -0.915 118.742 119.600 0.096 0.000 2.144 140 M HA -0.295 4.185 4.480 -0.001 0.000 0.260 140 M C 2.182 178.496 176.300 0.023 0.000 1.067 140 M CA 1.921 57.237 55.300 0.026 0.000 1.095 140 M CB -0.478 32.127 32.600 0.009 0.000 1.365 140 M HN 0.249 nan 8.290 nan 0.000 0.406 141 K N -0.533 119.883 120.400 0.026 0.000 2.057 141 K HA -0.166 4.153 4.320 -0.001 0.000 0.207 141 K C 1.781 178.347 176.600 -0.055 0.000 1.049 141 K CA 1.548 57.789 56.287 -0.076 0.000 0.931 141 K CB -0.326 32.084 32.500 -0.151 0.000 0.714 141 K HN 0.299 nan 8.250 nan 0.000 0.440 142 Y N 1.167 121.518 120.300 0.085 0.000 2.224 142 Y HA -0.173 4.377 4.550 -0.001 0.000 0.289 142 Y C 2.125 178.247 175.900 0.369 0.000 1.146 142 Y CA 1.090 59.329 58.100 0.232 0.000 1.182 142 Y CB -0.257 38.369 38.460 0.276 0.000 0.983 142 Y HN -0.003 nan 8.280 nan 0.000 0.524 143 I N -0.701 120.113 120.570 0.407 0.000 2.202 143 I HA -0.292 3.877 4.170 -0.001 0.000 0.242 143 I C 2.026 178.407 176.117 0.440 0.000 1.091 143 I CA 1.221 62.753 61.300 0.387 0.000 1.368 143 I CB -0.490 37.556 38.000 0.077 0.000 1.058 143 I HN 0.158 nan 8.210 nan 0.000 0.410 144 L N 0.640 121.959 121.223 0.159 0.000 2.191 144 L HA -0.181 4.158 4.340 -0.001 0.000 0.212 144 L C 2.793 179.710 176.870 0.078 0.000 1.103 144 L CA 0.942 55.838 54.840 0.093 0.000 0.769 144 L CB -0.708 41.289 42.059 -0.103 0.000 0.908 144 L HN 0.253 nan 8.230 nan 0.000 0.438 145 A N 0.073 122.893 122.820 0.001 0.000 1.986 145 A HA -0.225 4.095 4.320 -0.001 0.000 0.220 145 A C 1.952 179.443 177.584 -0.156 0.000 1.171 145 A CA 1.489 53.398 52.037 -0.215 0.000 0.640 145 A CB -0.857 17.862 19.000 -0.469 0.000 0.811 145 A HN 0.380 nan 8.150 nan 0.000 0.451 146 F N -0.120 119.832 119.950 0.003 0.000 2.494 146 F HA 0.181 4.708 4.527 -0.001 0.000 0.298 146 F C 1.747 177.402 175.800 -0.242 0.000 1.106 146 F CA 0.954 58.878 58.000 -0.127 0.000 1.452 146 F CB -0.379 38.468 39.000 -0.255 0.000 1.085 146 F HN 0.382 nan 8.300 nan 0.000 0.569 147 G N 0.651 109.475 108.800 0.040 0.000 2.473 147 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.289 147 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.289 147 G C -0.106 174.790 174.900 -0.008 0.000 1.084 147 G CA -0.610 44.509 45.100 0.031 0.000 1.215 147 G HN 0.194 nan 8.290 nan 0.000 0.527 148 F N -0.028 119.979 119.950 0.095 0.000 2.368 148 F HA 0.422 4.948 4.527 -0.001 0.000 0.308 148 F C 1.164 177.018 175.800 0.091 0.000 1.198 148 F CA -0.495 57.551 58.000 0.076 0.000 1.130 148 F CB 0.498 39.533 39.000 0.060 0.000 1.300 148 F HN 0.244 nan 8.300 nan 0.000 0.537 149 N N 1.363 120.242 118.700 0.299 0.000 2.421 149 N HA -0.004 4.735 4.740 -0.001 0.000 0.260 149 N C 0.492 176.150 175.510 0.246 0.000 1.173 149 N CA 0.275 53.453 53.050 0.214 0.000 0.960 149 N CB 0.070 38.651 38.487 0.156 0.000 1.273 149 N HN 0.539 nan 8.380 nan 0.000 0.497 150 E N 1.370 121.727 120.200 0.261 0.000 2.268 150 E HA -0.133 4.217 4.350 -0.001 0.000 0.195 150 E C 0.086 176.839 176.600 0.256 0.000 0.995 150 E CA 0.711 57.307 56.400 0.327 0.000 0.836 150 E CB 0.278 30.211 29.700 0.388 0.000 0.763 150 E HN 0.591 nan 8.360 nan 0.000 0.491 151 D N 0.813 121.318 120.400 0.176 0.000 2.348 151 D HA -0.042 4.598 4.640 -0.001 0.000 0.216 151 D C 0.695 177.075 176.300 0.134 0.000 0.970 151 D CA 0.930 55.008 54.000 0.129 0.000 0.889 151 D CB 0.165 41.017 40.800 0.088 0.000 0.912 151 D HN 0.115 nan 8.370 nan 0.000 0.524 152 K N -0.047 120.444 120.400 0.151 0.000 2.792 152 K HA 0.189 4.508 4.320 -0.001 0.000 0.207 152 K C -0.516 176.164 176.600 0.133 0.000 1.103 152 K CA -0.059 56.309 56.287 0.134 0.000 1.048 152 K CB 1.349 33.919 32.500 0.117 0.000 0.777 152 K HN -0.162 nan 8.250 nan 0.000 0.468 153 T N 1.024 115.684 114.554 0.176 0.000 2.864 153 T HA 0.283 4.632 4.350 -0.001 0.000 0.299 153 T C -1.433 173.420 174.700 0.255 0.000 1.011 153 T CA -0.518 61.650 62.100 0.112 0.000 0.975 153 T CB 0.597 69.468 68.868 0.005 0.000 0.962 153 T HN 0.075 nan 8.240 nan 0.000 0.448 154 F N 5.163 125.092 119.950 -0.036 0.000 2.361 154 F HA 0.647 5.174 4.527 -0.001 0.000 0.364 154 F C -0.925 174.895 175.800 0.034 0.000 1.117 154 F CA -1.828 56.195 58.000 0.038 0.000 1.071 154 F CB 0.234 39.110 39.000 -0.207 0.000 1.188 154 F HN 0.437 nan 8.300 nan 0.000 0.464 155 I N 8.260 128.695 120.570 -0.225 0.000 2.354 155 I HA 0.335 4.505 4.170 -0.001 0.000 0.292 155 I C -1.086 174.775 176.117 -0.428 0.000 0.989 155 I CA -0.953 60.139 61.300 -0.346 0.000 1.188 155 I CB 1.125 39.011 38.000 -0.189 0.000 1.342 155 I HN 0.565 nan 8.210 nan 0.000 0.457 156 Y N 2.994 122.980 120.300 -0.523 0.000 2.581 156 Y HA 0.793 5.343 4.550 -0.001 0.000 0.345 156 Y C -0.401 175.445 175.900 -0.091 0.000 1.036 156 Y CA -1.272 56.611 58.100 -0.362 0.000 1.042 156 Y CB 1.169 39.274 38.460 -0.592 0.000 1.289 156 Y HN 0.543 nan 8.280 nan 0.000 0.471 157 T N -1.165 113.519 114.554 0.218 0.000 2.895 157 T HA 0.286 4.635 4.350 -0.001 0.000 0.283 157 T C 0.051 175.013 174.700 0.436 0.000 1.014 157 T CA -0.471 61.753 62.100 0.206 0.000 1.037 157 T CB 1.550 70.523 68.868 0.174 0.000 1.006 157 T HN 0.684 nan 8.240 nan 0.000 0.468 158 D N 0.782 121.391 120.400 0.348 0.000 2.106 158 D HA -0.113 4.527 4.640 -0.001 0.000 0.191 158 D C 1.639 178.177 176.300 0.397 0.000 0.997 158 D CA 1.734 55.997 54.000 0.438 0.000 0.834 158 D CB -0.479 40.478 40.800 0.262 0.000 0.956 158 D HN 0.780 nan 8.370 nan 0.000 0.448 159 Y N 0.845 121.289 120.300 0.239 0.000 2.193 159 Y HA -0.230 4.319 4.550 -0.001 0.000 0.285 159 Y C 2.688 178.688 175.900 0.165 0.000 1.166 159 Y CA 1.249 59.427 58.100 0.130 0.000 1.181 159 Y CB 0.015 38.509 38.460 0.057 0.000 0.976 159 Y HN 0.059 nan 8.280 nan 0.000 0.520 160 Q N -0.685 119.334 119.800 0.365 0.000 2.187 160 Q HA -0.221 4.118 4.340 -0.001 0.000 0.199 160 Q C 1.320 177.500 176.000 0.300 0.000 0.957 160 Q CA 1.332 57.302 55.803 0.279 0.000 0.857 160 Q CB -0.246 28.639 28.738 0.245 0.000 0.929 160 Q HN 0.661 nan 8.270 nan 0.000 0.453 161 Y N -0.473 119.961 120.300 0.223 0.000 2.444 161 Y HA 0.132 4.682 4.550 -0.001 0.000 0.249 161 Y C 1.360 177.340 175.900 0.132 0.000 1.134 161 Y CA -0.614 57.556 58.100 0.117 0.000 1.261 161 Y CB -0.058 38.379 38.460 -0.038 0.000 1.143 161 Y HN 0.069 nan 8.280 nan 0.000 0.523 162 F N 0.274 120.244 119.950 0.035 0.000 2.091 162 F HA -0.135 4.391 4.527 -0.001 0.000 0.299 162 F C 2.407 178.150 175.800 -0.094 0.000 1.103 162 F CA 2.208 60.207 58.000 -0.002 0.000 1.228 162 F CB -0.617 38.410 39.000 0.045 0.000 0.984 162 F HN 0.111 nan 8.300 nan 0.000 0.477 163 G N 0.000 108.857 108.800 0.094 0.000 2.469 163 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.219 163 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.219 163 G C 1.695 176.519 174.900 -0.127 0.000 1.150 163 G CA 0.780 45.891 45.100 0.019 0.000 0.763 163 G HN 0.208 nan 8.290 nan 0.000 0.561 164 K N -0.462 119.727 120.400 -0.352 0.000 2.360 164 K HA 0.073 4.393 4.320 -0.001 0.000 0.201 164 K C 2.015 178.364 176.600 -0.419 0.000 1.046 164 K CA 0.741 56.764 56.287 -0.440 0.000 0.945 164 K CB -0.041 31.985 32.500 -0.788 0.000 0.750 164 K HN 0.494 nan 8.250 nan 0.000 0.464 165 M N -1.165 118.172 119.600 -0.438 0.000 2.279 165 M HA 0.015 4.495 4.480 -0.001 0.000 0.299 165 M C 1.526 177.683 176.300 -0.239 0.000 0.970 165 M CA 0.080 55.170 55.300 -0.349 0.000 1.065 165 M CB 0.268 32.635 32.600 -0.388 0.000 1.669 165 M HN -0.073 nan 8.290 nan 0.000 0.582 166 Y N 1.666 121.759 120.300 -0.344 0.000 2.128 166 Y HA -0.206 4.344 4.550 -0.001 0.000 0.284 166 Y C 1.994 177.817 175.900 -0.127 0.000 1.154 166 Y CA 2.051 59.986 58.100 -0.275 0.000 1.149 166 Y CB -0.430 37.983 38.460 -0.079 0.000 0.976 166 Y HN 0.158 nan 8.280 nan 0.000 0.505 167 R N -0.474 119.894 120.500 -0.220 0.000 2.133 167 R HA -0.222 4.117 4.340 -0.001 0.000 0.245 167 R C 2.618 178.785 176.300 -0.223 0.000 1.137 167 R CA 2.634 58.575 56.100 -0.265 0.000 0.947 167 R CB -1.186 29.042 30.300 -0.119 0.000 0.865 167 R HN 0.545 nan 8.270 nan 0.000 0.437 168 T N -1.199 113.274 114.554 -0.136 0.000 3.023 168 T HA 0.050 4.399 4.350 -0.001 0.000 0.266 168 T C 1.820 176.505 174.700 -0.026 0.000 1.093 168 T CA 0.641 62.714 62.100 -0.044 0.000 1.129 168 T CB -0.136 68.707 68.868 -0.042 0.000 0.899 168 T HN 0.166 nan 8.240 nan 0.000 0.491 169 I N 2.381 122.896 120.570 -0.092 0.000 2.142 169 I HA -0.170 4.000 4.170 -0.001 0.000 0.240 169 I C 3.057 179.144 176.117 -0.049 0.000 1.078 169 I CA 1.649 62.928 61.300 -0.036 0.000 1.343 169 I CB -0.478 37.498 38.000 -0.040 0.000 1.046 169 I HN 0.460 nan 8.210 nan 0.000 0.405 170 S N 1.037 116.606 115.700 -0.218 0.000 2.400 170 S HA -0.185 4.284 4.470 -0.001 0.000 0.232 170 S C 1.966 176.502 174.600 -0.107 0.000 1.025 170 S CA 0.975 59.048 58.200 -0.212 0.000 0.993 170 S CB -0.658 62.267 63.200 -0.458 0.000 0.808 170 S HN 0.228 nan 8.310 nan 0.000 0.478 171 L N 1.491 122.654 121.223 -0.099 0.000 2.046 171 L HA 0.043 4.383 4.340 -0.001 0.000 0.208 171 L C 2.781 179.617 176.870 -0.058 0.000 1.077 171 L CA 1.077 55.870 54.840 -0.077 0.000 0.747 171 L CB -1.086 40.933 42.059 -0.067 0.000 0.896 171 L HN 0.244 nan 8.230 nan 0.000 0.432 172 V N -0.667 119.247 119.914 -0.001 0.000 2.343 172 V HA -0.270 3.849 4.120 -0.001 0.000 0.247 172 V C 2.402 178.530 176.094 0.056 0.000 1.051 172 V CA 1.509 63.834 62.300 0.042 0.000 1.036 172 V CB -0.516 31.388 31.823 0.134 0.000 0.654 172 V HN 0.488 nan 8.190 nan 0.000 0.451 173 E N 0.104 120.340 120.200 0.060 0.000 2.038 173 E HA -0.294 4.055 4.350 -0.001 0.000 0.195 173 E C 2.309 178.939 176.600 0.050 0.000 1.000 173 E CA 1.471 57.917 56.400 0.077 0.000 0.803 173 E CB -0.238 29.512 29.700 0.083 0.000 0.750 173 E HN 0.490 nan 8.360 nan 0.000 0.448 174 K N 0.502 120.909 120.400 0.013 0.000 2.113 174 K HA -0.178 4.141 4.320 -0.001 0.000 0.208 174 K C 1.939 178.538 176.600 -0.002 0.000 1.047 174 K CA 1.330 57.616 56.287 -0.002 0.000 0.928 174 K CB -0.082 32.398 32.500 -0.034 0.000 0.716 174 K HN 0.089 nan 8.250 nan 0.000 0.446 175 A N 0.465 123.277 122.820 -0.013 0.000 2.169 175 A HA -0.013 4.306 4.320 -0.001 0.000 0.212 175 A C 0.830 178.423 177.584 0.016 0.000 1.153 175 A CA 0.928 52.949 52.037 -0.026 0.000 0.756 175 A CB -0.112 18.842 19.000 -0.077 0.000 0.813 175 A HN 0.441 nan 8.150 nan 0.000 0.471 176 T N -1.636 112.952 114.554 0.056 0.000 2.770 176 T HA 0.692 5.041 4.350 -0.001 0.000 0.283 176 T C -0.213 174.556 174.700 0.115 0.000 0.988 176 T CA -0.104 62.051 62.100 0.092 0.000 0.957 176 T CB 1.274 70.224 68.868 0.137 0.000 0.930 176 T HN 0.589 nan 8.240 nan 0.000 0.443 177 A N 3.607 126.493 122.820 0.111 0.000 2.371 177 A HA 0.443 4.762 4.320 -0.001 0.000 0.257 177 A C 0.777 178.478 177.584 0.195 0.000 1.089 177 A CA -0.749 51.370 52.037 0.137 0.000 0.794 177 A CB -0.020 19.042 19.000 0.104 0.000 1.029 177 A HN 1.043 nan 8.150 nan 0.000 0.488 178 Y N 2.917 123.285 120.300 0.115 0.000 2.165 178 Y HA -0.309 4.240 4.550 -0.001 0.000 0.286 178 Y C 2.111 178.121 175.900 0.184 0.000 1.155 178 Y CA 2.904 61.098 58.100 0.157 0.000 1.164 178 Y CB -0.231 38.301 38.460 0.120 0.000 0.978 178 Y HN 0.860 nan 8.280 nan 0.000 0.513 179 N N -0.194 118.536 118.700 0.050 0.000 2.309 179 N HA -0.147 4.592 4.740 -0.001 0.000 0.182 179 N C 1.470 176.962 175.510 -0.030 0.000 1.018 179 N CA 1.712 54.734 53.050 -0.047 0.000 0.876 179 N CB -1.164 37.358 38.487 0.058 0.000 0.972 179 N HN 0.321 nan 8.380 nan 0.000 0.434 180 V N -0.386 119.545 119.914 0.029 0.000 2.759 180 V HA -0.046 4.073 4.120 -0.001 0.000 0.256 180 V C 1.976 178.117 176.094 0.079 0.000 1.080 180 V CA 1.004 63.335 62.300 0.052 0.000 1.101 180 V CB -0.144 31.722 31.823 0.071 0.000 0.698 180 V HN 0.269 nan 8.190 nan 0.000 0.477 181 V N -1.220 118.749 119.914 0.092 0.000 3.307 181 V HA 0.031 4.150 4.120 -0.001 0.000 0.244 181 V C 2.517 178.690 176.094 0.133 0.000 1.196 181 V CA 1.236 63.675 62.300 0.232 0.000 1.132 181 V CB 0.261 32.330 31.823 0.409 0.000 0.875 181 V HN 0.561 nan 8.190 nan 0.000 0.468 182 Q N 0.433 120.155 119.800 -0.132 0.000 2.594 182 Q HA -0.063 4.277 4.340 -0.001 0.000 0.219 182 Q C -0.907 175.023 176.000 -0.118 0.000 0.980 182 Q CA 1.301 56.977 55.803 -0.212 0.000 0.962 182 Q CB -1.274 27.060 28.738 -0.673 0.000 0.987 182 Q HN 0.658 nan 8.270 nan 0.000 0.553 183 P HA 0.145 nan 4.420 nan 0.000 0.219 183 P C 1.014 178.242 177.300 -0.119 0.000 1.129 183 P CA -0.055 63.004 63.100 -0.069 0.000 0.910 183 P CB -0.047 31.639 31.700 -0.024 0.000 0.853 184 F N 0.094 119.888 119.950 -0.259 0.000 2.216 184 F HA 0.050 4.576 4.527 -0.001 0.000 0.300 184 F C 0.297 175.622 175.800 -0.790 0.000 1.085 184 F CA 1.092 58.799 58.000 -0.489 0.000 1.326 184 F CB -0.123 38.540 39.000 -0.561 0.000 1.027 184 F HN -0.285 nan 8.300 nan 0.000 0.497 185 F N -0.312 119.397 119.950 -0.401 0.000 2.507 185 F HA 0.316 4.843 4.527 -0.001 0.000 0.327 185 F C 0.406 175.875 175.800 -0.551 0.000 1.068 185 F CA -1.239 56.384 58.000 -0.628 0.000 0.965 185 F CB 0.291 38.656 39.000 -1.059 0.000 1.192 185 F HN -0.354 nan 8.300 nan 0.000 0.476 186 N N 2.728 121.319 118.700 -0.183 0.000 2.968 186 N HA 0.170 4.910 4.740 -0.001 0.000 0.271 186 N C -1.037 174.531 175.510 0.096 0.000 1.174 186 N CA -0.031 52.982 53.050 -0.061 0.000 1.096 186 N CB -0.090 38.383 38.487 -0.023 0.000 1.403 186 N HN 0.456 nan 8.380 nan 0.000 0.522 187 F N 0.405 120.464 119.950 0.181 0.000 2.504 187 F HA 0.049 4.575 4.527 -0.001 0.000 0.369 187 F C 1.704 177.660 175.800 0.260 0.000 1.082 187 F CA -0.181 57.958 58.000 0.231 0.000 1.216 187 F CB 1.113 40.317 39.000 0.340 0.000 1.108 187 F HN 0.265 nan 8.300 nan 0.000 0.554 188 E N 2.689 123.146 120.200 0.429 0.000 2.538 188 E HA -0.047 4.303 4.350 -0.001 0.000 0.207 188 E C 0.294 177.121 176.600 0.379 0.000 1.002 188 E CA -0.140 56.464 56.400 0.341 0.000 0.952 188 E CB 0.168 29.991 29.700 0.204 0.000 1.031 188 E HN 0.782 nan 8.360 nan 0.000 0.476 189 Y N -0.949 119.436 120.300 0.142 0.000 4.885 189 Y HA -0.393 4.157 4.550 -0.001 0.000 0.251 189 Y C 1.138 177.052 175.900 0.023 0.000 0.969 189 Y CA 1.397 59.526 58.100 0.049 0.000 1.930 189 Y CB -2.185 36.305 38.460 0.050 0.000 1.403 189 Y HN 0.134 nan 8.280 nan 0.000 0.507 190 S N -1.004 114.470 115.700 -0.376 0.000 2.524 190 S HA 0.152 4.622 4.470 -0.001 0.000 0.216 190 S C 0.386 174.919 174.600 -0.112 0.000 0.987 190 S CA 0.259 58.277 58.200 -0.304 0.000 0.909 190 S CB 0.099 63.141 63.200 -0.264 0.000 0.781 190 S HN 0.472 nan 8.310 nan 0.000 0.521 191 D N 3.859 124.244 120.400 -0.026 0.000 2.449 191 D HA 0.151 4.790 4.640 -0.001 0.000 0.236 191 D C 0.223 176.499 176.300 -0.041 0.000 1.149 191 D CA 0.337 54.342 54.000 0.009 0.000 0.878 191 D CB 0.300 41.153 40.800 0.089 0.000 1.198 191 D HN 0.694 nan 8.370 nan 0.000 0.446 192 N N 1.088 119.764 118.700 -0.040 0.000 2.508 192 N HA 0.002 4.742 4.740 -0.001 0.000 0.264 192 N C 1.301 176.757 175.510 -0.090 0.000 1.216 192 N CA -0.358 52.660 53.050 -0.054 0.000 0.943 192 N CB 0.655 39.123 38.487 -0.031 0.000 1.113 192 N HN 0.414 nan 8.380 nan 0.000 0.447 193 I N 0.533 121.055 120.570 -0.081 0.000 2.113 193 I HA -0.340 3.829 4.170 -0.001 0.000 0.242 193 I C 2.237 178.293 176.117 -0.101 0.000 1.057 193 I CA 2.148 63.393 61.300 -0.092 0.000 1.314 193 I CB -0.804 37.162 38.000 -0.056 0.000 1.022 193 I HN 0.915 nan 8.210 nan 0.000 0.408 194 G N 0.039 108.799 108.800 -0.067 0.000 2.422 194 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.218 194 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.218 194 G C 1.693 176.548 174.900 -0.075 0.000 1.146 194 G CA 0.784 45.855 45.100 -0.048 0.000 0.769 194 G HN 0.325 nan 8.290 nan 0.000 0.547 195 K N -0.059 120.281 120.400 -0.100 0.000 2.103 195 K HA 0.037 4.357 4.320 -0.001 0.000 0.207 195 K C 2.461 178.816 176.600 -0.409 0.000 1.048 195 K CA 0.802 57.009 56.287 -0.132 0.000 0.930 195 K CB -0.226 32.236 32.500 -0.063 0.000 0.716 195 K HN 0.339 nan 8.250 nan 0.000 0.444 196 L N -0.252 120.633 121.223 -0.565 0.000 2.093 196 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 196 L C 2.428 179.086 176.870 -0.354 0.000 1.085 196 L CA 1.142 55.461 54.840 -0.867 0.000 0.755 196 L CB -0.471 41.291 42.059 -0.495 0.000 0.904 196 L HN 0.222 nan 8.230 nan 0.000 0.435 197 A N -0.456 122.273 122.820 -0.151 0.000 2.123 197 A HA -0.045 4.275 4.320 -0.001 0.000 0.214 197 A C 2.406 180.027 177.584 0.062 0.000 1.152 197 A CA 0.963 53.003 52.037 0.004 0.000 0.728 197 A CB -0.284 18.742 19.000 0.043 0.000 0.814 197 A HN 0.377 nan 8.150 nan 0.000 0.464 198 S N 1.461 117.170 115.700 0.015 0.000 2.372 198 S HA -0.165 4.305 4.470 -0.001 0.000 0.227 198 S C -0.383 174.296 174.600 0.132 0.000 1.044 198 S CA 1.902 60.146 58.200 0.072 0.000 1.050 198 S CB -1.697 61.513 63.200 0.018 0.000 0.901 198 S HN 0.483 nan 8.310 nan 0.000 0.447 199 P HA -0.087 nan 4.420 nan 0.000 0.217 199 P C 1.540 179.058 177.300 0.365 0.000 1.148 199 P CA 1.292 64.566 63.100 0.291 0.000 0.834 199 P CB -0.202 31.724 31.700 0.377 0.000 0.783 200 S N -0.609 115.252 115.700 0.268 0.000 2.359 200 S HA -0.196 4.273 4.470 -0.001 0.000 0.222 200 S C 1.816 176.567 174.600 0.251 0.000 1.038 200 S CA 1.413 59.757 58.200 0.242 0.000 1.051 200 S CB -1.183 62.139 63.200 0.204 0.000 0.944 200 S HN 0.129 nan 8.310 nan 0.000 0.433 201 I N 1.231 121.958 120.570 0.262 0.000 2.264 201 I HA -0.246 3.923 4.170 -0.001 0.000 0.248 201 I C 2.276 178.575 176.117 0.302 0.000 1.111 201 I CA 1.270 62.737 61.300 0.279 0.000 1.382 201 I CB -0.330 37.871 38.000 0.334 0.000 1.060 201 I HN 0.321 nan 8.210 nan 0.000 0.418 202 M N -0.466 119.333 119.600 0.331 0.000 2.349 202 M HA -0.083 4.397 4.480 -0.001 0.000 0.266 202 M C 2.363 178.883 176.300 0.368 0.000 1.076 202 M CA 1.776 57.308 55.300 0.387 0.000 1.126 202 M CB -0.488 32.366 32.600 0.423 0.000 1.392 202 M HN 0.427 nan 8.290 nan 0.000 0.440 203 T N -1.743 112.997 114.554 0.310 0.000 3.010 203 T HA 0.195 4.544 4.350 -0.001 0.000 0.252 203 T C 1.924 176.712 174.700 0.147 0.000 1.047 203 T CA 0.695 62.885 62.100 0.150 0.000 1.140 203 T CB -0.235 68.698 68.868 0.108 0.000 0.885 203 T HN 0.259 nan 8.240 nan 0.000 0.464 204 A N 2.358 125.324 122.820 0.243 0.000 1.978 204 A HA -0.024 4.295 4.320 -0.001 0.000 0.220 204 A C 2.594 180.267 177.584 0.148 0.000 1.170 204 A CA 2.083 54.292 52.037 0.287 0.000 0.636 204 A CB -1.179 17.922 19.000 0.168 0.000 0.810 204 A HN 0.808 nan 8.150 nan 0.000 0.448 205 S N -0.868 114.878 115.700 0.076 0.000 2.595 205 S HA 0.043 4.513 4.470 -0.001 0.000 0.235 205 S C 1.206 175.588 174.600 -0.363 0.000 0.974 205 S CA 1.058 59.275 58.200 0.028 0.000 0.942 205 S CB -0.506 62.892 63.200 0.331 0.000 0.766 205 S HN 0.551 nan 8.310 nan 0.000 0.536 206 M N 0.707 120.005 119.600 -0.502 0.000 2.549 206 M HA 0.427 4.906 4.480 -0.001 0.000 0.273 206 M C -1.193 174.687 176.300 -0.701 0.000 1.213 206 M CA -0.032 54.826 55.300 -0.737 0.000 0.976 206 M CB 0.055 32.198 32.600 -0.763 0.000 1.457 206 M HN 0.163 nan 8.290 nan 0.000 0.485 207 F N -0.868 119.106 119.950 0.040 0.000 2.556 207 F HA 0.280 4.806 4.527 -0.001 0.000 0.314 207 F C 1.336 177.157 175.800 0.034 0.000 1.106 207 F CA -1.169 56.803 58.000 -0.046 0.000 0.911 207 F CB 1.490 40.283 39.000 -0.343 0.000 1.190 207 F HN 0.022 nan 8.300 nan 0.000 0.448 208 S N 0.853 116.705 115.700 0.254 0.000 2.400 208 S HA -0.260 4.210 4.470 -0.001 0.000 0.232 208 S C 1.541 176.233 174.600 0.153 0.000 1.025 208 S CA 1.508 59.827 58.200 0.198 0.000 0.993 208 S CB -0.362 62.779 63.200 -0.099 0.000 0.808 208 S HN 0.748 nan 8.310 nan 0.000 0.478 209 Q N 1.484 121.232 119.800 -0.087 0.000 2.308 209 Q HA 0.012 4.352 4.340 -0.001 0.000 0.209 209 Q C 2.242 178.164 176.000 -0.130 0.000 0.985 209 Q CA 1.639 57.345 55.803 -0.162 0.000 0.881 209 Q CB -0.634 27.824 28.738 -0.467 0.000 0.917 209 Q HN 0.664 nan 8.270 nan 0.000 0.443 210 S N -0.870 114.698 115.700 -0.220 0.000 2.522 210 S HA -0.012 4.458 4.470 -0.001 0.000 0.227 210 S C -0.321 174.036 174.600 -0.406 0.000 0.986 210 S CA 0.385 58.342 58.200 -0.406 0.000 0.929 210 S CB 0.113 62.900 63.200 -0.688 0.000 0.769 210 S HN 0.354 nan 8.310 nan 0.000 0.529 211 Y N 1.062 121.497 120.300 0.224 0.000 2.553 211 Y HA 0.287 4.837 4.550 -0.001 0.000 0.369 211 Y C 1.318 177.359 175.900 0.235 0.000 0.964 211 Y CA -1.192 57.093 58.100 0.308 0.000 1.156 211 Y CB -0.368 38.216 38.460 0.207 0.000 1.218 211 Y HN 0.135 nan 8.280 nan 0.000 0.630 212 S N -2.268 113.574 115.700 0.237 0.000 2.507 212 S HA -0.228 4.242 4.470 -0.001 0.000 0.235 212 S C 1.584 176.184 174.600 0.000 0.000 0.988 212 S CA 1.352 59.623 58.200 0.117 0.000 0.944 212 S CB -0.363 62.877 63.200 0.066 0.000 0.762 212 S HN 0.701 nan 8.310 nan 0.000 0.526 213 H N 0.450 119.407 119.070 -0.188 0.000 2.529 213 H HA 0.217 4.772 4.556 -0.001 0.000 0.277 213 H C 0.817 175.617 175.328 -0.880 0.000 0.999 213 H CA 0.955 56.611 56.048 -0.653 0.000 1.256 213 H CB -0.160 28.834 29.762 -1.279 0.000 1.402 213 H HN 0.511 nan 8.280 nan 0.000 0.566 214 F N -1.695 117.905 119.950 -0.585 0.000 2.717 214 F HA 0.264 4.791 4.527 -0.001 0.000 0.297 214 F C -0.376 174.816 175.800 -1.013 0.000 1.113 214 F CA -0.275 57.158 58.000 -0.944 0.000 1.319 214 F CB 0.625 38.868 39.000 -1.262 0.000 1.097 214 F HN -0.083 nan 8.300 nan 0.000 0.595 215 F N -1.234 118.732 119.950 0.027 0.000 2.588 215 F HA 0.440 4.967 4.527 -0.001 0.000 0.314 215 F C 0.858 176.648 175.800 -0.016 0.000 1.069 215 F CA -1.107 56.902 58.000 0.015 0.000 0.931 215 F CB 1.665 40.698 39.000 0.055 0.000 1.260 215 F HN -0.409 nan 8.300 nan 0.000 0.465 216 S N -0.896 114.914 115.700 0.182 0.000 2.593 216 S HA 0.176 4.646 4.470 -0.001 0.000 0.235 216 S C 0.210 174.857 174.600 0.080 0.000 1.059 216 S CA -0.131 58.120 58.200 0.085 0.000 0.953 216 S CB 0.429 63.646 63.200 0.029 0.000 0.897 216 S HN 0.441 nan 8.310 nan 0.000 0.507 217 S N 2.436 118.192 115.700 0.094 0.000 2.718 217 S HA 0.598 5.067 4.470 -0.001 0.000 0.300 217 S C -2.807 171.819 174.600 0.044 0.000 1.117 217 S CA -1.251 56.981 58.200 0.053 0.000 1.002 217 S CB 0.506 63.725 63.200 0.032 0.000 1.092 217 S HN 0.020 nan 8.310 nan 0.000 0.542 218 P HA 0.337 nan 4.420 nan 0.000 0.266 218 P C -1.461 175.797 177.300 -0.070 0.000 1.195 218 P CA 0.014 63.105 63.100 -0.016 0.000 0.768 218 P CB 0.281 31.987 31.700 0.010 0.000 0.838 219 A N 2.881 125.607 122.820 -0.156 0.000 2.359 219 A HA 0.444 4.763 4.320 -0.001 0.000 0.303 219 A C -0.106 177.408 177.584 -0.117 0.000 1.066 219 A CA -0.792 51.105 52.037 -0.234 0.000 0.730 219 A CB 1.171 19.769 19.000 -0.670 0.000 1.211 219 A HN 0.369 nan 8.150 nan 0.000 0.439 220 R N 0.330 120.773 120.500 -0.095 0.000 2.640 220 R HA 0.118 4.458 4.340 -0.001 0.000 0.270 220 R C -0.442 175.761 176.300 -0.163 0.000 1.024 220 R CA 0.424 56.489 56.100 -0.058 0.000 1.085 220 R CB 0.640 30.924 30.300 -0.026 0.000 0.963 220 R HN 0.728 nan 8.270 nan 0.000 0.426 221 C N 5.574 124.713 119.300 -0.269 0.000 2.345 221 C HA 0.425 4.885 4.460 -0.001 0.000 0.323 221 C C -0.646 174.080 174.990 -0.439 0.000 1.276 221 C CA -0.952 57.647 59.018 -0.699 0.000 1.543 221 C CB 0.435 27.731 27.740 -0.740 0.000 2.211 221 C HN 0.638 nan 8.230 nan 0.000 0.493 222 L N 8.460 129.345 121.223 -0.564 0.000 2.283 222 L HA 0.632 4.971 4.340 -0.001 0.000 0.281 222 L C -0.477 176.163 176.870 -0.383 0.000 1.033 222 L CA 0.099 54.543 54.840 -0.660 0.000 0.848 222 L CB 0.841 42.109 42.059 -1.318 0.000 1.226 222 L HN 0.541 nan 8.230 nan 0.000 0.429 223 V N 6.019 125.779 119.914 -0.256 0.000 2.567 223 V HA 0.429 4.549 4.120 -0.001 0.000 0.289 223 V C 0.344 176.342 176.094 -0.160 0.000 1.049 223 V CA -0.578 61.682 62.300 -0.066 0.000 0.969 223 V CB 1.521 33.402 31.823 0.096 0.000 0.995 223 V HN 0.605 nan 8.190 nan 0.000 0.471 224 L N 3.979 125.173 121.223 -0.048 0.000 2.329 224 L HA 0.778 5.118 4.340 -0.001 0.000 0.279 224 L C -0.695 176.234 176.870 0.098 0.000 1.014 224 L CA -0.268 54.601 54.840 0.048 0.000 0.814 224 L CB 1.854 44.002 42.059 0.149 0.000 1.257 224 L HN 0.634 nan 8.230 nan 0.000 0.424 225 D N 0.212 120.671 120.400 0.098 0.000 2.728 225 D HA 0.088 4.728 4.640 -0.001 0.000 0.249 225 D C -1.243 174.941 176.300 -0.193 0.000 1.225 225 D CA -0.345 53.686 54.000 0.051 0.000 0.748 225 D CB 2.305 43.175 40.800 0.118 0.000 1.326 225 D HN 0.333 nan 8.370 nan 0.000 0.426 226 S N 1.210 116.703 115.700 -0.346 0.000 2.562 226 S HA 0.117 4.587 4.470 -0.001 0.000 0.281 226 S C 1.720 176.271 174.600 -0.082 0.000 1.333 226 S CA -0.332 57.469 58.200 -0.665 0.000 1.052 226 S CB 0.376 63.373 63.200 -0.338 0.000 0.884 226 S HN 0.455 nan 8.310 nan 0.000 0.506 227 I N 4.984 125.498 120.570 -0.094 0.000 2.399 227 I HA -0.172 3.997 4.170 -0.001 0.000 0.254 227 I C 2.346 178.427 176.117 -0.060 0.000 1.146 227 I CA 1.741 63.009 61.300 -0.053 0.000 1.412 227 I CB -0.302 37.643 38.000 -0.092 0.000 1.076 227 I HN 0.930 nan 8.210 nan 0.000 0.432 228 K N 0.579 120.946 120.400 -0.054 0.000 2.248 228 K HA -0.280 4.040 4.320 -0.001 0.000 0.208 228 K C 0.732 177.368 176.600 0.060 0.000 1.044 228 K CA 2.219 58.477 56.287 -0.048 0.000 0.933 228 K CB -0.214 32.255 32.500 -0.052 0.000 0.723 228 K HN 0.477 nan 8.250 nan 0.000 0.475 229 N N -0.135 118.680 118.700 0.191 0.000 2.235 229 N HA 0.031 4.771 4.740 -0.001 0.000 0.231 229 N C 0.970 176.708 175.510 0.379 0.000 1.177 229 N CA 0.176 53.468 53.050 0.403 0.000 0.874 229 N CB 0.971 39.738 38.487 0.468 0.000 1.097 229 N HN -0.033 nan 8.380 nan 0.000 0.518 230 V N 1.117 121.110 119.914 0.132 0.000 2.380 230 V HA -0.277 3.843 4.120 -0.001 0.000 0.251 230 V C 2.369 178.515 176.094 0.088 0.000 1.063 230 V CA 1.707 63.974 62.300 -0.057 0.000 1.055 230 V CB -0.434 31.132 31.823 -0.429 0.000 0.657 230 V HN 0.352 nan 8.190 nan 0.000 0.455 231 Q N -1.128 118.730 119.800 0.096 0.000 2.084 231 Q HA -0.204 4.135 4.340 -0.001 0.000 0.202 231 Q C 2.216 178.157 176.000 -0.098 0.000 0.978 231 Q CA 1.867 57.700 55.803 0.049 0.000 0.844 231 Q CB -0.306 28.525 28.738 0.154 0.000 0.898 231 Q HN 0.652 nan 8.270 nan 0.000 0.426 232 F N 1.295 120.880 119.950 -0.609 0.000 2.126 232 F HA -0.252 4.275 4.527 -0.001 0.000 0.299 232 F C 2.128 177.715 175.800 -0.355 0.000 1.096 232 F CA 1.599 59.079 58.000 -0.867 0.000 1.255 232 F CB -0.319 37.865 39.000 -1.360 0.000 0.997 232 F HN 0.181 nan 8.300 nan 0.000 0.479 233 H N -0.925 118.047 119.070 -0.164 0.000 2.421 233 H HA -0.079 4.477 4.556 -0.001 0.000 0.298 233 H C 2.351 177.613 175.328 -0.110 0.000 1.087 233 H CA 1.491 57.462 56.048 -0.128 0.000 1.330 233 H CB -0.319 29.526 29.762 0.138 0.000 1.388 233 H HN 0.263 nan 8.280 nan 0.000 0.526 234 S N 0.428 116.146 115.700 0.029 0.000 2.428 234 S HA -0.040 4.430 4.470 -0.001 0.000 0.230 234 S C 2.319 176.893 174.600 -0.044 0.000 1.014 234 S CA 0.407 58.611 58.200 0.008 0.000 0.957 234 S CB 0.026 63.232 63.200 0.010 0.000 0.784 234 S HN 0.310 nan 8.310 nan 0.000 0.499 235 I N 1.424 121.922 120.570 -0.121 0.000 2.163 235 I HA -0.153 4.016 4.170 -0.001 0.000 0.240 235 I C 2.070 178.111 176.117 -0.127 0.000 1.081 235 I CA 1.283 62.511 61.300 -0.120 0.000 1.353 235 I CB -0.476 37.432 38.000 -0.153 0.000 1.054 235 I HN 0.246 nan 8.210 nan 0.000 0.407 236 I N 0.957 121.376 120.570 -0.251 0.000 2.248 236 I HA -0.329 3.841 4.170 -0.001 0.000 0.248 236 I C 2.032 178.175 176.117 0.043 0.000 1.107 236 I CA 1.389 62.604 61.300 -0.142 0.000 1.373 236 I CB -0.525 37.297 38.000 -0.298 0.000 1.055 236 I HN 0.240 nan 8.210 nan 0.000 0.418 237 D N 0.530 120.946 120.400 0.026 0.000 2.123 237 D HA -0.220 4.420 4.640 -0.001 0.000 0.196 237 D C 2.253 178.584 176.300 0.052 0.000 0.992 237 D CA 1.281 55.322 54.000 0.068 0.000 0.833 237 D CB -0.220 40.611 40.800 0.053 0.000 0.954 237 D HN 0.385 nan 8.370 nan 0.000 0.455 238 Q N -0.407 119.404 119.800 0.020 0.000 2.167 238 Q HA -0.016 4.324 4.340 -0.001 0.000 0.202 238 Q C 2.293 178.290 176.000 -0.007 0.000 0.970 238 Q CA 0.592 56.398 55.803 0.005 0.000 0.855 238 Q CB 0.085 28.822 28.738 -0.001 0.000 0.911 238 Q HN 0.352 nan 8.270 nan 0.000 0.438 239 I N 0.138 120.712 120.570 0.008 0.000 2.202 239 I HA -0.259 3.911 4.170 -0.001 0.000 0.242 239 I C 2.369 178.437 176.117 -0.082 0.000 1.091 239 I CA 0.856 62.144 61.300 -0.020 0.000 1.368 239 I CB -0.435 37.588 38.000 0.038 0.000 1.058 239 I HN 0.163 nan 8.210 nan 0.000 0.410 240 A N 1.141 123.985 122.820 0.040 0.000 1.892 240 A HA -0.293 4.026 4.320 -0.001 0.000 0.218 240 A C 2.458 179.998 177.584 -0.074 0.000 1.188 240 A CA 2.967 55.016 52.037 0.019 0.000 0.631 240 A CB -1.398 17.778 19.000 0.294 0.000 0.822 240 A HN 0.553 nan 8.150 nan 0.000 0.447 241 T N -1.944 112.589 114.554 -0.035 0.000 2.737 241 T HA -0.161 4.189 4.350 -0.001 0.000 0.265 241 T C 1.863 176.497 174.700 -0.110 0.000 1.038 241 T CA 2.108 64.177 62.100 -0.053 0.000 1.144 241 T CB -1.532 67.323 68.868 -0.022 0.000 0.866 241 T HN 0.706 nan 8.240 nan 0.000 0.434 242 T N -0.150 114.332 114.554 -0.120 0.000 3.155 242 T HA 0.203 4.552 4.350 -0.001 0.000 0.264 242 T C 1.537 176.096 174.700 -0.235 0.000 1.160 242 T CA 0.397 62.413 62.100 -0.140 0.000 1.075 242 T CB -0.543 68.264 68.868 -0.101 0.000 0.921 242 T HN 0.402 nan 8.240 nan 0.000 0.533 243 L N -0.090 120.907 121.223 -0.377 0.000 2.766 243 L HA 0.328 4.668 4.340 -0.001 0.000 0.242 243 L C 0.269 176.762 176.870 -0.628 0.000 1.136 243 L CA -0.264 54.184 54.840 -0.654 0.000 0.933 243 L CB -0.078 41.251 42.059 -1.216 0.000 1.241 243 L HN 0.165 nan 8.230 nan 0.000 0.522 244 N N -0.310 118.189 118.700 -0.336 0.000 2.741 244 N HA -0.197 4.543 4.740 -0.001 0.000 0.250 244 N C -0.304 175.200 175.510 -0.010 0.000 1.115 244 N CA 0.904 53.863 53.050 -0.151 0.000 0.724 244 N CB -1.316 37.112 38.487 -0.099 0.000 1.090 244 N HN 0.118 nan 8.380 nan 0.000 0.558 245 F N 0.777 120.624 119.950 -0.172 0.000 2.362 245 F HA 0.488 5.015 4.527 -0.001 0.000 0.311 245 F C 1.657 177.453 175.800 -0.007 0.000 1.161 245 F CA -1.277 56.618 58.000 -0.175 0.000 1.085 245 F CB 0.300 38.940 39.000 -0.600 0.000 1.311 245 F HN -0.176 nan 8.300 nan 0.000 0.524 246 I N 1.048 121.808 120.570 0.317 0.000 2.371 246 I HA 0.141 4.310 4.170 -0.001 0.000 0.290 246 I C -0.014 176.284 176.117 0.303 0.000 1.028 246 I CA -0.576 60.863 61.300 0.233 0.000 1.345 246 I CB 0.517 38.607 38.000 0.150 0.000 1.407 246 I HN 0.366 nan 8.210 nan 0.000 0.501 247 Q N 7.295 127.215 119.800 0.199 0.000 2.255 247 Q HA 0.109 4.449 4.340 -0.001 0.000 0.280 247 Q C -2.195 173.860 176.000 0.091 0.000 1.068 247 Q CA -1.493 54.411 55.803 0.168 0.000 0.911 247 Q CB 0.075 28.877 28.738 0.106 0.000 1.157 247 Q HN 0.322 nan 8.270 nan 0.000 0.380 248 P HA -0.046 nan 4.420 nan 0.000 0.271 248 P C -0.478 176.788 177.300 -0.056 0.000 1.220 248 P CA -0.107 62.954 63.100 -0.066 0.000 0.768 248 P CB 0.630 32.245 31.700 -0.141 0.000 0.848 249 T N 0.750 115.250 114.554 -0.089 0.000 2.907 249 T HA 0.422 4.771 4.350 -0.001 0.000 0.298 249 T C -0.237 174.320 174.700 -0.239 0.000 1.017 249 T CA -0.340 61.689 62.100 -0.118 0.000 1.118 249 T CB 0.067 68.880 68.868 -0.092 0.000 0.948 249 T HN 0.083 nan 8.240 nan 0.000 0.531 250 V N 4.509 124.255 119.914 -0.280 0.000 2.760 250 V HA 0.491 4.611 4.120 -0.001 0.000 0.309 250 V C -0.314 175.430 176.094 -0.582 0.000 1.077 250 V CA -0.997 60.981 62.300 -0.537 0.000 0.910 250 V CB 1.821 33.147 31.823 -0.828 0.000 1.008 250 V HN 0.903 nan 8.190 nan 0.000 0.424 251 L N 4.344 125.243 121.223 -0.540 0.000 2.333 251 L HA 0.644 4.984 4.340 -0.001 0.000 0.280 251 L C -1.208 175.544 176.870 -0.197 0.000 1.004 251 L CA -0.242 54.455 54.840 -0.238 0.000 0.820 251 L CB 1.659 43.693 42.059 -0.041 0.000 1.247 251 L HN 0.472 nan 8.230 nan 0.000 0.416 252 F N 0.813 120.855 119.950 0.153 0.000 2.443 252 F HA 0.406 4.932 4.527 -0.001 0.000 0.335 252 F C 0.432 176.140 175.800 -0.153 0.000 1.104 252 F CA -0.730 57.255 58.000 -0.024 0.000 1.013 252 F CB 1.191 40.126 39.000 -0.107 0.000 1.136 252 F HN 0.491 nan 8.300 nan 0.000 0.470 253 H N -0.239 118.673 119.070 -0.262 0.000 2.567 253 H HA 0.759 5.315 4.556 -0.001 0.000 0.345 253 H C -0.236 174.852 175.328 -0.400 0.000 1.169 253 H CA -1.192 54.437 56.048 -0.699 0.000 1.227 253 H CB 0.289 29.241 29.762 -1.350 0.000 1.607 253 H HN 0.675 nan 8.280 nan 0.000 0.534 254 K N 2.458 122.693 120.400 -0.276 0.000 2.380 254 K HA 0.195 4.514 4.320 -0.001 0.000 0.267 254 K C 0.396 177.015 176.600 0.032 0.000 0.990 254 K CA -0.381 55.754 56.287 -0.254 0.000 0.946 254 K CB -0.221 32.045 32.500 -0.389 0.000 0.937 254 K HN 0.672 nan 8.250 nan 0.000 0.491 255 M N 1.604 121.292 119.600 0.146 0.000 2.248 255 M HA 0.085 4.565 4.480 -0.001 0.000 0.345 255 M C -0.183 176.167 176.300 0.084 0.000 1.243 255 M CA -0.373 55.018 55.300 0.152 0.000 1.090 255 M CB 0.434 33.157 32.600 0.206 0.000 1.683 255 M HN 0.336 nan 8.290 nan 0.000 0.450 256 V N 7.291 127.246 119.914 0.068 0.000 2.408 256 V HA 0.235 4.355 4.120 -0.001 0.000 0.267 256 V C -1.630 174.508 176.094 0.074 0.000 1.047 256 V CA -1.292 61.026 62.300 0.029 0.000 0.937 256 V CB 0.738 32.594 31.823 0.055 0.000 0.999 256 V HN 0.703 nan 8.190 nan 0.000 0.472 257 P HA 0.273 nan 4.420 nan 0.000 0.275 257 P C -0.285 177.033 177.300 0.030 0.000 1.228 257 P CA -0.361 62.760 63.100 0.035 0.000 0.786 257 P CB 1.073 32.775 31.700 0.003 0.000 0.927 258 L N 2.001 123.230 121.223 0.010 0.000 2.476 258 L HA 0.119 4.458 4.340 -0.001 0.000 0.255 258 L C 2.107 178.983 176.870 0.010 0.000 1.218 258 L CA -0.536 54.311 54.840 0.013 0.000 0.819 258 L CB -0.091 41.970 42.059 0.002 0.000 1.119 258 L HN 0.328 nan 8.230 nan 0.000 0.485 259 L N 0.332 121.573 121.223 0.031 0.000 2.549 259 L HA -0.084 4.256 4.340 -0.001 0.000 0.229 259 L C 1.736 178.665 176.870 0.098 0.000 1.158 259 L CA 0.413 55.287 54.840 0.056 0.000 0.842 259 L CB -0.259 41.830 42.059 0.050 0.000 0.952 259 L HN 0.638 nan 8.230 nan 0.000 0.452 260 S N -0.321 115.412 115.700 0.054 0.000 2.575 260 S HA 0.343 4.813 4.470 -0.001 0.000 0.215 260 S C 0.869 175.415 174.600 -0.090 0.000 0.966 260 S CA 0.411 58.651 58.200 0.068 0.000 0.911 260 S CB 0.248 63.453 63.200 0.008 0.000 0.780 260 S HN 0.565 nan 8.310 nan 0.000 0.514 261 G N 0.141 108.836 108.800 -0.174 0.000 2.895 261 G HA2 0.070 4.029 3.960 -0.001 0.000 0.686 261 G HA3 0.070 4.029 3.960 -0.001 0.000 0.686 261 G C 0.040 174.766 174.900 -0.290 0.000 1.108 261 G CA -0.670 44.195 45.100 -0.393 0.000 0.761 261 G HN 0.731 nan 8.290 nan 0.000 0.611 262 V N -0.192 119.567 119.914 -0.259 0.000 0.511 262 V HA -0.353 3.767 4.120 -0.001 0.000 0.092 262 V C 2.542 178.422 176.094 -0.358 0.000 2.268 262 V CA 3.204 65.363 62.300 -0.235 0.000 3.585 262 V CB -1.821 29.857 31.823 -0.240 0.000 0.872 262 V HN 2.690 nan 8.190 nan 0.000 0.913 263 T N -2.209 112.043 114.554 -0.504 0.000 3.069 263 T HA 0.304 4.653 4.350 -0.001 0.000 0.252 263 T C 0.252 174.285 174.700 -1.113 0.000 1.053 263 T CA 0.488 62.155 62.100 -0.722 0.000 0.964 263 T CB 0.048 68.641 68.868 -0.459 0.000 1.005 263 T HN 0.576 nan 8.240 nan 0.000 0.532 264 K N 0.993 120.878 120.400 -0.859 0.000 2.235 264 K HA 0.481 4.801 4.320 -0.001 0.000 0.266 264 K C -1.099 175.158 176.600 -0.572 0.000 0.980 264 K CA -0.722 55.181 56.287 -0.640 0.000 0.849 264 K CB 1.045 33.367 32.500 -0.296 0.000 1.098 264 K HN 0.089 nan 8.250 nan 0.000 0.445 265 F N 0.832 120.756 119.950 -0.043 0.000 2.735 265 F HA 0.149 4.675 4.527 -0.001 0.000 0.304 265 F C 0.364 176.162 175.800 -0.004 0.000 1.119 265 F CA -0.851 57.130 58.000 -0.031 0.000 1.280 265 F CB 0.016 38.992 39.000 -0.040 0.000 0.994 265 F HN 0.431 nan 8.300 nan 0.000 0.520 266 D N 0.690 121.160 120.400 0.117 0.000 2.223 266 D HA -0.010 4.629 4.640 -0.001 0.000 0.250 266 D C 0.359 176.709 176.300 0.082 0.000 1.287 266 D CA 0.106 54.157 54.000 0.084 0.000 0.977 266 D CB 0.891 41.718 40.800 0.045 0.000 1.177 266 D HN 0.084 nan 8.370 nan 0.000 0.536 267 I N 0.932 121.539 120.570 0.061 0.000 2.315 267 I HA 0.188 4.358 4.170 -0.001 0.000 0.291 267 I C -2.313 173.844 176.117 0.066 0.000 1.006 267 I CA -2.172 59.164 61.300 0.060 0.000 1.265 267 I CB 1.321 39.349 38.000 0.048 0.000 1.387 267 I HN -0.021 nan 8.210 nan 0.000 0.475 268 P HA 0.063 nan 4.420 nan 0.000 0.263 268 P C -0.970 176.375 177.300 0.074 0.000 1.195 268 P CA 0.124 63.267 63.100 0.071 0.000 0.762 268 P CB 0.623 32.365 31.700 0.071 0.000 0.799 269 S N 1.146 116.894 115.700 0.081 0.000 2.794 269 S HA 0.338 4.808 4.470 -0.001 0.000 0.299 269 S C 0.849 175.503 174.600 0.090 0.000 1.179 269 S CA -0.465 57.792 58.200 0.096 0.000 0.838 269 S CB 1.171 64.445 63.200 0.123 0.000 1.206 269 S HN 0.247 nan 8.310 nan 0.000 0.523 270 D N 0.086 120.540 120.400 0.089 0.000 2.123 270 D HA -0.157 4.483 4.640 -0.001 0.000 0.196 270 D C 1.663 177.962 176.300 -0.001 0.000 0.992 270 D CA 1.866 55.880 54.000 0.023 0.000 0.833 270 D CB -0.412 40.379 40.800 -0.014 0.000 0.954 270 D HN 0.634 nan 8.370 nan 0.000 0.455 271 H N -0.547 118.535 119.070 0.021 0.000 2.387 271 H HA -0.064 4.491 4.556 -0.001 0.000 0.299 271 H C 1.536 176.875 175.328 0.019 0.000 1.099 271 H CA 1.398 57.457 56.048 0.020 0.000 1.315 271 H CB 0.188 29.963 29.762 0.021 0.000 1.380 271 H HN 0.260 nan 8.280 nan 0.000 0.513 272 N N 0.231 119.014 118.700 0.139 0.000 2.368 272 N HA -0.047 4.693 4.740 -0.001 0.000 0.178 272 N C 1.063 176.605 175.510 0.052 0.000 1.021 272 N CA 0.605 53.707 53.050 0.085 0.000 0.875 272 N CB 0.407 38.939 38.487 0.074 0.000 1.020 272 N HN 0.194 nan 8.380 nan 0.000 0.433 273 S N -0.260 115.465 115.700 0.042 0.000 2.704 273 S HA 0.582 5.051 4.470 -0.001 0.000 0.296 273 S C -0.501 174.099 174.600 -0.001 0.000 1.138 273 S CA -0.915 57.296 58.200 0.019 0.000 0.875 273 S CB 1.184 64.398 63.200 0.025 0.000 1.151 273 S HN 0.013 nan 8.310 nan 0.000 0.500 274 I N 1.798 122.352 120.570 -0.028 0.000 2.634 274 I HA 0.197 4.367 4.170 -0.001 0.000 0.284 274 I C -0.697 175.401 176.117 -0.032 0.000 1.124 274 I CA -0.669 60.606 61.300 -0.042 0.000 1.417 274 I CB 0.413 38.361 38.000 -0.086 0.000 1.396 274 I HN 0.414 nan 8.210 nan 0.000 0.571 275 L N 6.091 127.306 121.223 -0.013 0.000 2.334 275 L HA 0.285 4.624 4.340 -0.001 0.000 0.275 275 L C 0.871 177.750 176.870 0.016 0.000 1.036 275 L CA -0.145 54.694 54.840 -0.000 0.000 0.807 275 L CB 1.289 43.359 42.059 0.018 0.000 1.231 275 L HN 0.545 nan 8.230 nan 0.000 0.438 276 L N 0.967 122.199 121.223 0.015 0.000 2.450 276 L HA -0.129 4.211 4.340 -0.001 0.000 0.224 276 L C 1.648 178.666 176.870 0.246 0.000 1.149 276 L CA 0.965 55.855 54.840 0.082 0.000 0.816 276 L CB -0.362 41.727 42.059 0.051 0.000 0.932 276 L HN 0.870 nan 8.230 nan 0.000 0.449 277 S N -3.100 112.724 115.700 0.206 0.000 2.597 277 S HA 0.097 4.567 4.470 -0.001 0.000 0.224 277 S C 0.353 175.019 174.600 0.111 0.000 0.955 277 S CA -0.637 57.691 58.200 0.213 0.000 0.933 277 S CB -0.210 63.121 63.200 0.218 0.000 0.788 277 S HN 0.146 nan 8.310 nan 0.000 0.488 278 D N 2.815 123.262 120.400 0.079 0.000 2.304 278 D HA 0.351 4.990 4.640 -0.001 0.000 0.247 278 D C 0.089 176.409 176.300 0.033 0.000 1.089 278 D CA -0.268 53.757 54.000 0.041 0.000 0.910 278 D CB 0.553 41.364 40.800 0.020 0.000 1.199 278 D HN 0.136 nan 8.370 nan 0.000 0.426 279 N N 0.004 118.715 118.700 0.018 0.000 2.307 279 N HA 0.041 4.780 4.740 -0.001 0.000 0.230 279 N C 0.915 176.429 175.510 0.006 0.000 1.297 279 N CA -0.048 53.008 53.050 0.009 0.000 0.884 279 N CB 0.416 38.904 38.487 0.002 0.000 1.115 279 N HN 0.434 nan 8.380 nan 0.000 0.436 280 A N 1.860 124.681 122.820 0.002 0.000 1.865 280 A HA -0.239 4.081 4.320 -0.001 0.000 0.217 280 A C 1.788 179.370 177.584 -0.003 0.000 1.191 280 A CA 2.078 54.115 52.037 0.001 0.000 0.623 280 A CB -0.538 18.461 19.000 -0.002 0.000 0.826 280 A HN 0.819 nan 8.150 nan 0.000 0.444 281 K N -0.446 119.951 120.400 -0.005 0.000 2.097 281 K HA -0.161 4.158 4.320 -0.001 0.000 0.206 281 K C 2.022 178.616 176.600 -0.010 0.000 1.049 281 K CA 1.520 57.803 56.287 -0.008 0.000 0.933 281 K CB -0.345 32.150 32.500 -0.008 0.000 0.717 281 K HN 0.585 nan 8.250 nan 0.000 0.442 282 Q N 1.056 120.850 119.800 -0.009 0.000 2.079 282 Q HA -0.085 4.255 4.340 -0.001 0.000 0.200 282 Q C 2.308 178.298 176.000 -0.016 0.000 0.974 282 Q CA 1.427 57.222 55.803 -0.013 0.000 0.840 282 Q CB -0.125 28.607 28.738 -0.009 0.000 0.898 282 Q HN 0.155 nan 8.270 nan 0.000 0.430 283 V N 1.230 121.136 119.914 -0.013 0.000 2.261 283 V HA -0.289 3.831 4.120 -0.001 0.000 0.246 283 V C 2.212 178.292 176.094 -0.022 0.000 1.047 283 V CA 2.106 64.394 62.300 -0.020 0.000 1.015 283 V CB -0.622 31.192 31.823 -0.015 0.000 0.642 283 V HN 0.428 nan 8.190 nan 0.000 0.446 284 E N 0.270 120.459 120.200 -0.017 0.000 2.070 284 E HA -0.307 4.042 4.350 -0.001 0.000 0.197 284 E C 2.528 179.118 176.600 -0.018 0.000 1.004 284 E CA 1.574 57.964 56.400 -0.017 0.000 0.805 284 E CB -0.191 29.501 29.700 -0.013 0.000 0.744 284 E HN 0.342 nan 8.360 nan 0.000 0.451 285 R N 1.101 121.591 120.500 -0.018 0.000 2.083 285 R HA -0.173 4.167 4.340 -0.001 0.000 0.237 285 R C 2.089 178.377 176.300 -0.019 0.000 1.137 285 R CA 1.907 57.996 56.100 -0.019 0.000 0.951 285 R CB -0.235 30.053 30.300 -0.020 0.000 0.851 285 R HN 0.138 nan 8.270 nan 0.000 0.434 286 K N 0.080 120.467 120.400 -0.021 0.000 2.026 286 K HA -0.088 4.232 4.320 -0.001 0.000 0.208 286 K C 2.191 178.783 176.600 -0.014 0.000 1.048 286 K CA 1.343 57.619 56.287 -0.019 0.000 0.929 286 K CB -0.160 32.327 32.500 -0.022 0.000 0.713 286 K HN 0.159 nan 8.250 nan 0.000 0.439 287 I N 2.055 122.613 120.570 -0.020 0.000 2.226 287 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 287 I C 1.787 177.896 176.117 -0.014 0.000 1.100 287 I CA 1.480 62.769 61.300 -0.018 0.000 1.374 287 I CB -1.064 36.919 38.000 -0.028 0.000 1.057 287 I HN 0.226 nan 8.210 nan 0.000 0.413 288 N N 0.857 119.547 118.700 -0.017 0.000 2.207 288 N HA -0.110 4.630 4.740 -0.001 0.000 0.182 288 N C 1.854 177.352 175.510 -0.019 0.000 1.020 288 N CA 1.206 54.246 53.050 -0.018 0.000 0.858 288 N CB 0.006 38.483 38.487 -0.018 0.000 0.991 288 N HN 0.403 nan 8.380 nan 0.000 0.427 289 K N -0.405 119.985 120.400 -0.017 0.000 2.262 289 K HA 0.232 4.552 4.320 -0.001 0.000 0.200 289 K C 1.453 178.044 176.600 -0.014 0.000 1.058 289 K CA 0.090 56.366 56.287 -0.019 0.000 0.974 289 K CB 0.445 32.934 32.500 -0.017 0.000 0.910 289 K HN -0.041 nan 8.250 nan 0.000 0.484 290 L N 0.746 121.967 121.223 -0.004 0.000 2.354 290 L HA 0.223 4.562 4.340 -0.001 0.000 0.212 290 L C 0.723 177.614 176.870 0.035 0.000 1.091 290 L CA 0.418 55.266 54.840 0.014 0.000 0.828 290 L CB -0.559 41.510 42.059 0.016 0.000 0.973 290 L HN -0.017 nan 8.230 nan 0.000 0.461 291 A N 0.420 123.258 122.820 0.030 0.000 2.444 291 A HA 0.043 4.363 4.320 -0.001 0.000 0.273 291 A C -0.171 177.469 177.584 0.094 0.000 1.136 291 A CA -0.308 51.767 52.037 0.063 0.000 0.799 291 A CB -0.778 18.245 19.000 0.038 0.000 1.081 291 A HN 0.151 nan 8.150 nan 0.000 0.509 292 F N 3.328 123.279 119.950 0.003 0.000 2.635 292 F HA 0.172 4.699 4.527 -0.001 0.000 0.379 292 F C 1.028 176.844 175.800 0.027 0.000 1.094 292 F CA 1.582 59.588 58.000 0.010 0.000 1.300 292 F CB 0.601 39.602 39.000 0.001 0.000 1.035 292 F HN 0.499 nan 8.300 nan 0.000 0.581 293 S N 3.161 118.790 115.700 -0.119 0.000 2.549 293 S HA 0.612 5.081 4.470 -0.001 0.000 0.297 293 S C 0.611 175.330 174.600 0.199 0.000 1.115 293 S CA -0.149 58.091 58.200 0.066 0.000 1.059 293 S CB 1.369 64.559 63.200 -0.017 0.000 1.046 293 S HN 0.913 nan 8.310 nan 0.000 0.506 294 G N 2.326 111.316 108.800 0.317 0.000 3.393 294 G HA2 0.428 4.388 3.960 -0.001 0.000 0.255 294 G HA3 0.428 4.388 3.960 -0.001 0.000 0.255 294 G C 0.567 175.602 174.900 0.225 0.000 1.097 294 G CA 0.011 45.298 45.100 0.311 0.000 0.780 294 G HN 0.888 nan 8.290 nan 0.000 0.540 295 G N 0.121 109.079 108.800 0.262 0.000 2.588 295 G HA2 0.480 4.439 3.960 -0.001 0.000 0.278 295 G HA3 0.480 4.439 3.960 -0.001 0.000 0.278 295 G C 0.190 175.179 174.900 0.148 0.000 1.307 295 G CA -0.631 44.616 45.100 0.246 0.000 1.016 295 G HN 0.142 nan 8.290 nan 0.000 0.503 296 R N -0.945 119.682 120.500 0.212 0.000 2.603 296 R HA 0.325 4.665 4.340 -0.001 0.000 0.231 296 R C 0.719 177.056 176.300 0.062 0.000 1.263 296 R CA -0.825 55.328 56.100 0.088 0.000 1.102 296 R CB -0.117 30.216 30.300 0.056 0.000 1.527 296 R HN 0.514 nan 8.270 nan 0.000 0.554 297 N N 0.495 119.211 118.700 0.027 0.000 2.288 297 N HA -0.046 4.694 4.740 -0.001 0.000 0.199 297 N C -0.259 175.253 175.510 0.004 0.000 1.043 297 N CA 1.219 54.272 53.050 0.005 0.000 0.947 297 N CB -0.808 37.678 38.487 -0.003 0.000 1.140 297 N HN 0.623 nan 8.380 nan 0.000 0.490 298 T N 0.008 114.565 114.554 0.005 0.000 2.866 298 T HA -0.013 4.336 4.350 -0.001 0.000 0.293 298 T C 1.160 175.871 174.700 0.018 0.000 1.005 298 T CA 0.230 62.332 62.100 0.004 0.000 1.162 298 T CB 0.325 69.195 68.868 0.002 0.000 0.968 298 T HN 0.432 nan 8.240 nan 0.000 0.530 299 T N -0.074 114.481 114.554 0.001 0.000 3.051 299 T HA -0.075 4.275 4.350 -0.001 0.000 0.269 299 T C 1.452 176.173 174.700 0.036 0.000 1.127 299 T CA 0.379 62.480 62.100 0.001 0.000 1.107 299 T CB -0.129 68.710 68.868 -0.047 0.000 0.898 299 T HN 0.642 nan 8.240 nan 0.000 0.517 300 E N 2.054 122.267 120.200 0.021 0.000 2.028 300 E HA -0.105 4.244 4.350 -0.001 0.000 0.190 300 E C 2.103 178.716 176.600 0.021 0.000 0.984 300 E CA 1.268 57.679 56.400 0.017 0.000 0.800 300 E CB -0.554 29.148 29.700 0.004 0.000 0.758 300 E HN 0.726 nan 8.360 nan 0.000 0.448 301 E N 0.396 120.606 120.200 0.018 0.000 2.118 301 E HA -0.256 4.094 4.350 -0.001 0.000 0.195 301 E C 2.092 178.687 176.600 -0.008 0.000 0.992 301 E CA 1.354 57.754 56.400 -0.001 0.000 0.804 301 E CB -0.176 29.522 29.700 -0.003 0.000 0.741 301 E HN 0.366 nan 8.360 nan 0.000 0.458 302 H N -0.658 118.371 119.070 -0.068 0.000 2.319 302 H HA -0.140 4.416 4.556 -0.001 0.000 0.299 302 H C 2.154 177.422 175.328 -0.101 0.000 1.092 302 H CA 3.140 59.128 56.048 -0.099 0.000 1.302 302 H CB -0.035 29.673 29.762 -0.089 0.000 1.373 302 H HN 0.167 nan 8.280 nan 0.000 0.497 303 K N 0.423 120.863 120.400 0.068 0.000 2.001 303 K HA 0.063 4.382 4.320 -0.001 0.000 0.208 303 K C 1.955 178.528 176.600 -0.044 0.000 1.048 303 K CA 1.780 58.075 56.287 0.014 0.000 0.932 303 K CB -1.153 31.362 32.500 0.026 0.000 0.715 303 K HN 0.533 nan 8.250 nan 0.000 0.437 304 K N 0.290 120.666 120.400 -0.039 0.000 3.129 304 K HA 0.699 5.019 4.320 -0.001 0.000 0.241 304 K C 0.859 177.420 176.600 -0.065 0.000 1.239 304 K CA 0.586 56.845 56.287 -0.046 0.000 1.239 304 K CB -1.012 31.470 32.500 -0.029 0.000 1.347 304 K HN 1.326 nan 8.250 nan 0.000 0.435 305 L N -3.133 118.028 121.223 -0.104 0.000 2.899 305 L HA 0.578 4.918 4.340 -0.001 0.000 0.329 305 L C 1.384 178.140 176.870 -0.189 0.000 1.061 305 L CA 0.701 55.469 54.840 -0.120 0.000 1.569 305 L CB -0.953 41.046 42.059 -0.100 0.000 2.617 305 L HN 1.686 nan 8.230 nan 0.000 0.549 306 G N -1.371 107.255 108.800 -0.291 0.000 2.384 306 G HA2 0.558 4.518 3.960 -0.001 0.000 0.200 306 G HA3 0.558 4.518 3.960 -0.001 0.000 0.200 306 G C 0.524 174.978 174.900 -0.744 0.000 1.205 306 G CA 0.586 45.431 45.100 -0.425 0.000 1.116 306 G HN 2.530 nan 8.290 nan 0.000 0.547 307 G N -0.975 107.399 108.800 -0.709 0.000 2.746 307 G HA2 0.644 4.604 3.960 -0.001 0.000 0.297 307 G HA3 0.644 4.604 3.960 -0.001 0.000 0.297 307 G C -1.003 173.630 174.900 -0.444 0.000 1.426 307 G CA -0.237 44.325 45.100 -0.897 0.000 0.989 307 G HN 0.617 nan 8.290 nan 0.000 0.520 308 Q N 1.374 121.078 119.800 -0.159 0.000 2.430 308 Q HA 0.260 4.599 4.340 -0.001 0.000 0.245 308 Q C 0.569 176.628 176.000 0.099 0.000 1.021 308 Q CA -0.787 55.002 55.803 -0.023 0.000 0.867 308 Q CB 1.281 30.018 28.738 -0.003 0.000 1.210 308 Q HN 0.623 nan 8.270 nan 0.000 0.487 309 C N 1.410 120.718 119.300 0.013 0.000 2.473 309 C HA -0.163 4.297 4.460 -0.001 0.000 0.279 309 C C 1.876 176.919 174.990 0.089 0.000 1.250 309 C CA 0.744 59.717 59.018 -0.074 0.000 1.713 309 C CB -0.451 26.964 27.740 -0.542 0.000 2.066 309 C HN 1.021 nan 8.230 nan 0.000 0.474 310 D N 0.660 121.093 120.400 0.056 0.000 2.947 310 D HA -0.272 4.367 4.640 -0.001 0.000 0.540 310 D C 0.865 177.191 176.300 0.044 0.000 0.783 310 D CA 2.943 56.969 54.000 0.044 0.000 1.558 310 D CB -0.822 39.986 40.800 0.013 0.000 0.353 310 D HN 0.585 nan 8.370 nan 0.000 0.433 311 I N -0.911 119.691 120.570 0.053 0.000 4.227 311 I HA 0.160 4.330 4.170 -0.001 0.000 0.334 311 I C 0.374 176.556 176.117 0.108 0.000 1.341 311 I CA -0.297 61.007 61.300 0.007 0.000 1.123 311 I CB 0.219 38.187 38.000 -0.054 0.000 1.097 311 I HN 0.023 nan 8.210 nan 0.000 0.399 312 D N 2.484 123.005 120.400 0.201 0.000 2.348 312 D HA 0.052 4.691 4.640 -0.001 0.000 0.259 312 D C 1.284 177.701 176.300 0.196 0.000 1.296 312 D CA 0.248 54.398 54.000 0.250 0.000 0.931 312 D CB 1.505 42.444 40.800 0.232 0.000 1.067 312 D HN -0.078 nan 8.370 nan 0.000 0.503 313 V N 3.683 123.702 119.914 0.175 0.000 2.392 313 V HA -0.266 3.853 4.120 -0.001 0.000 0.249 313 V C 2.429 178.568 176.094 0.074 0.000 1.059 313 V CA 1.784 64.146 62.300 0.104 0.000 1.051 313 V CB -0.385 31.500 31.823 0.104 0.000 0.658 313 V HN 0.525 nan 8.190 nan 0.000 0.455 314 S N -0.253 115.493 115.700 0.076 0.000 2.383 314 S HA -0.208 4.262 4.470 -0.001 0.000 0.229 314 S C 1.745 176.351 174.600 0.009 0.000 1.030 314 S CA 1.936 60.148 58.200 0.022 0.000 1.002 314 S CB -0.460 62.741 63.200 0.002 0.000 0.829 314 S HN 0.642 nan 8.310 nan 0.000 0.467 315 F N 2.637 122.524 119.950 -0.105 0.000 2.098 315 F HA -0.074 4.452 4.527 -0.001 0.000 0.294 315 F C 2.476 178.234 175.800 -0.069 0.000 1.107 315 F CA 1.222 59.149 58.000 -0.121 0.000 1.234 315 F CB -0.509 38.398 39.000 -0.153 0.000 1.002 315 F HN 0.001 nan 8.300 nan 0.000 0.472 316 Q N 0.983 120.766 119.800 -0.029 0.000 2.062 316 Q HA -0.244 4.096 4.340 -0.001 0.000 0.209 316 Q C 2.477 178.333 176.000 -0.240 0.000 0.996 316 Q CA 2.338 58.056 55.803 -0.141 0.000 0.859 316 Q CB -1.145 27.599 28.738 0.010 0.000 0.920 316 Q HN 0.513 nan 8.270 nan 0.000 0.415 317 L N 0.240 121.392 121.223 -0.119 0.000 2.042 317 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 317 L C 2.446 179.262 176.870 -0.090 0.000 1.076 317 L CA 0.753 55.579 54.840 -0.023 0.000 0.749 317 L CB -0.610 41.453 42.059 0.006 0.000 0.893 317 L HN 0.259 nan 8.230 nan 0.000 0.432 318 L N 0.547 121.635 121.223 -0.226 0.000 2.042 318 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 318 L C 2.134 178.785 176.870 -0.365 0.000 1.076 318 L CA 2.158 56.836 54.840 -0.270 0.000 0.749 318 L CB -0.972 40.922 42.059 -0.276 0.000 0.893 318 L HN 0.399 nan 8.230 nan 0.000 0.432 319 N N -0.113 118.233 118.700 -0.590 0.000 2.453 319 N HA -0.118 4.622 4.740 -0.001 0.000 0.183 319 N C 1.709 177.003 175.510 -0.360 0.000 1.041 319 N CA 0.933 53.663 53.050 -0.532 0.000 0.900 319 N CB -0.035 38.025 38.487 -0.711 0.000 0.961 319 N HN 0.468 nan 8.380 nan 0.000 0.443 320 I N -1.517 118.798 120.570 -0.425 0.000 2.556 320 I HA -0.050 4.120 4.170 -0.001 0.000 0.251 320 I C 0.590 176.344 176.117 -0.605 0.000 1.105 320 I CA 0.659 61.564 61.300 -0.658 0.000 1.436 320 I CB -0.028 37.347 38.000 -1.041 0.000 1.139 320 I HN 0.006 nan 8.210 nan 0.000 0.438 321 F N 0.103 119.910 119.950 -0.238 0.000 2.721 321 F HA 0.198 4.724 4.527 -0.001 0.000 0.301 321 F C 1.522 177.229 175.800 -0.156 0.000 1.096 321 F CA -0.149 57.710 58.000 -0.235 0.000 1.308 321 F CB -0.076 38.455 39.000 -0.782 0.000 1.086 321 F HN -0.160 nan 8.300 nan 0.000 0.587 322 S N -0.687 114.963 115.700 -0.084 0.000 2.593 322 S HA 0.160 4.630 4.470 -0.001 0.000 0.269 322 S C 1.433 175.776 174.600 -0.427 0.000 1.334 322 S CA -0.185 57.910 58.200 -0.174 0.000 1.015 322 S CB 1.158 64.249 63.200 -0.182 0.000 0.912 322 S HN 0.147 nan 8.310 nan 0.000 0.541 323 S N 1.125 116.644 115.700 -0.302 0.000 2.371 323 S HA 0.032 4.502 4.470 -0.001 0.000 0.219 323 S C 0.346 174.752 174.600 -0.323 0.000 1.040 323 S CA 0.464 58.438 58.200 -0.377 0.000 0.958 323 S CB -0.239 62.882 63.200 -0.133 0.000 0.860 323 S HN 0.939 nan 8.310 nan 0.000 0.487 324 D N 1.335 121.626 120.400 -0.183 0.000 2.295 324 D HA 0.138 4.778 4.640 -0.001 0.000 0.248 324 D C -0.322 175.913 176.300 -0.109 0.000 1.154 324 D CA -0.251 53.678 54.000 -0.119 0.000 0.857 324 D CB 0.786 41.546 40.800 -0.066 0.000 1.117 324 D HN -0.041 nan 8.370 nan 0.000 0.468 325 N N 2.423 121.072 118.700 -0.085 0.000 2.381 325 N HA -0.092 4.648 4.740 -0.001 0.000 0.182 325 N C 1.833 177.331 175.510 -0.020 0.000 1.025 325 N CA 1.177 54.198 53.050 -0.048 0.000 0.888 325 N CB -0.169 38.307 38.487 -0.019 0.000 0.965 325 N HN 0.642 nan 8.380 nan 0.000 0.438 326 A N 1.441 124.249 122.820 -0.019 0.000 1.859 326 A HA -0.293 4.026 4.320 -0.001 0.000 0.217 326 A C 2.165 179.752 177.584 0.004 0.000 1.198 326 A CA 2.189 54.223 52.037 -0.004 0.000 0.629 326 A CB -0.831 18.165 19.000 -0.007 0.000 0.830 326 A HN 0.531 nan 8.150 nan 0.000 0.446 327 Q N -0.836 118.961 119.800 -0.006 0.000 2.389 327 Q HA 0.111 4.451 4.340 -0.001 0.000 0.204 327 Q C 1.424 177.435 176.000 0.018 0.000 0.944 327 Q CA 1.324 57.130 55.803 0.006 0.000 0.908 327 Q CB -0.480 28.255 28.738 -0.004 0.000 1.002 327 Q HN 0.263 nan 8.270 nan 0.000 0.493 328 V N 1.112 121.026 119.914 -0.001 0.000 2.295 328 V HA -0.221 3.899 4.120 -0.001 0.000 0.246 328 V C 2.312 178.472 176.094 0.110 0.000 1.049 328 V CA 1.945 64.255 62.300 0.016 0.000 1.024 328 V CB -0.492 31.302 31.823 -0.049 0.000 0.648 328 V HN 0.345 nan 8.190 nan 0.000 0.447 329 K N -0.153 120.293 120.400 0.077 0.000 2.097 329 K HA -0.202 4.117 4.320 -0.001 0.000 0.205 329 K C 1.950 178.601 176.600 0.085 0.000 1.050 329 K CA 1.716 58.057 56.287 0.090 0.000 0.938 329 K CB -0.535 31.998 32.500 0.055 0.000 0.718 329 K HN 0.532 nan 8.250 nan 0.000 0.442 330 D N 0.567 121.007 120.400 0.067 0.000 2.104 330 D HA -0.141 4.498 4.640 -0.001 0.000 0.194 330 D C 1.837 178.186 176.300 0.081 0.000 0.994 330 D CA 1.103 55.139 54.000 0.059 0.000 0.830 330 D CB 0.117 40.943 40.800 0.043 0.000 0.959 330 D HN -0.126 nan 8.370 nan 0.000 0.452 331 V N 0.490 120.471 119.914 0.110 0.000 2.261 331 V HA -0.191 3.929 4.120 -0.001 0.000 0.246 331 V C 2.760 178.942 176.094 0.146 0.000 1.047 331 V CA 2.632 65.019 62.300 0.145 0.000 1.015 331 V CB -1.362 30.571 31.823 0.184 0.000 0.642 331 V HN 0.489 nan 8.190 nan 0.000 0.446 332 E N 0.077 120.394 120.200 0.195 0.000 2.086 332 E HA -0.390 3.960 4.350 -0.001 0.000 0.200 332 E C 2.092 178.689 176.600 -0.005 0.000 1.012 332 E CA 2.170 58.582 56.400 0.020 0.000 0.812 332 E CB -0.773 29.017 29.700 0.150 0.000 0.743 332 E HN 0.815 nan 8.360 nan 0.000 0.453 333 E N -0.038 120.185 120.200 0.039 0.000 2.017 333 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 333 E C 2.380 178.992 176.600 0.020 0.000 0.997 333 E CA 1.460 57.872 56.400 0.020 0.000 0.804 333 E CB -0.083 29.634 29.700 0.028 0.000 0.757 333 E HN 0.498 nan 8.360 nan 0.000 0.448 334 K N -0.657 119.774 120.400 0.052 0.000 2.097 334 K HA -0.168 4.152 4.320 -0.001 0.000 0.205 334 K C 2.161 178.812 176.600 0.085 0.000 1.050 334 K CA 1.201 57.525 56.287 0.062 0.000 0.938 334 K CB -0.268 32.280 32.500 0.079 0.000 0.718 334 K HN 0.219 nan 8.250 nan 0.000 0.442 335 Y N 1.770 122.046 120.300 -0.041 0.000 2.242 335 Y HA -0.182 4.368 4.550 -0.001 0.000 0.291 335 Y C 2.297 178.119 175.900 -0.130 0.000 1.137 335 Y CA 1.164 59.229 58.100 -0.058 0.000 1.181 335 Y CB -0.128 38.269 38.460 -0.105 0.000 0.989 335 Y HN -0.056 nan 8.280 nan 0.000 0.527 336 S N -0.431 115.205 115.700 -0.106 0.000 2.356 336 S HA -0.165 4.305 4.470 -0.001 0.000 0.223 336 S C 1.537 176.025 174.600 -0.187 0.000 1.032 336 S CA 1.662 59.755 58.200 -0.179 0.000 1.005 336 S CB -0.419 62.716 63.200 -0.110 0.000 0.867 336 S HN 0.439 nan 8.310 nan 0.000 0.449 337 K N 0.622 120.951 120.400 -0.119 0.000 2.862 337 K HA 0.518 4.837 4.320 -0.001 0.000 0.229 337 K C 0.983 177.524 176.600 -0.099 0.000 1.107 337 K CA 0.419 56.647 56.287 -0.098 0.000 1.222 337 K CB -0.762 31.708 32.500 -0.051 0.000 1.067 337 K HN 0.576 nan 8.250 nan 0.000 0.464 338 G N 0.416 109.110 108.800 -0.177 0.000 2.186 338 G HA2 -0.396 3.564 3.960 -0.001 0.000 0.266 338 G HA3 -0.396 3.564 3.960 -0.001 0.000 0.266 338 G C 0.782 175.704 174.900 0.038 0.000 0.982 338 G CA 0.758 45.779 45.100 -0.131 0.000 0.670 338 G HN 0.616 nan 8.290 nan 0.000 0.533 339 E N -0.989 119.231 120.200 0.033 0.000 2.435 339 E HA 0.349 4.698 4.350 -0.001 0.000 0.195 339 E C 0.785 177.445 176.600 0.100 0.000 1.029 339 E CA 0.049 56.484 56.400 0.059 0.000 0.865 339 E CB 0.077 29.801 29.700 0.039 0.000 0.833 339 E HN 0.499 nan 8.360 nan 0.000 0.510 340 L N 1.988 123.315 121.223 0.173 0.000 2.372 340 L HA 0.344 4.683 4.340 -0.001 0.000 0.273 340 L C -0.600 176.445 176.870 0.292 0.000 0.989 340 L CA -0.915 54.058 54.840 0.221 0.000 0.841 340 L CB 1.346 43.578 42.059 0.290 0.000 1.225 340 L HN 0.044 nan 8.230 nan 0.000 0.414 341 L N 0.774 122.019 121.223 0.037 0.000 2.464 341 L HA 0.343 4.682 4.340 -0.001 0.000 0.264 341 L C 1.523 178.391 176.870 -0.005 0.000 1.199 341 L CA -0.091 54.578 54.840 -0.284 0.000 0.818 341 L CB 0.553 42.430 42.059 -0.304 0.000 1.102 341 L HN 0.678 nan 8.230 nan 0.000 0.473 342 S N 1.665 117.356 115.700 -0.016 0.000 2.370 342 S HA -0.140 4.329 4.470 -0.001 0.000 0.226 342 S C 1.869 176.495 174.600 0.043 0.000 1.033 342 S CA 1.121 59.421 58.200 0.167 0.000 1.011 342 S CB -1.244 62.049 63.200 0.155 0.000 0.852 342 S HN 0.983 nan 8.310 nan 0.000 0.457 343 G N 1.182 109.977 108.800 -0.009 0.000 2.476 343 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.218 343 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.218 343 G C 1.409 176.305 174.900 -0.007 0.000 1.164 343 G CA 1.056 46.146 45.100 -0.016 0.000 0.768 343 G HN 0.712 nan 8.290 nan 0.000 0.560 344 E N -0.422 119.779 120.200 0.003 0.000 2.150 344 E HA -0.042 4.308 4.350 -0.001 0.000 0.193 344 E C 2.370 178.979 176.600 0.015 0.000 0.985 344 E CA 0.506 56.913 56.400 0.013 0.000 0.814 344 E CB -0.114 29.601 29.700 0.025 0.000 0.752 344 E HN 0.375 nan 8.360 nan 0.000 0.466 345 L N 1.673 122.906 121.223 0.017 0.000 2.027 345 L HA -0.163 4.177 4.340 -0.001 0.000 0.206 345 L C 1.830 178.673 176.870 -0.044 0.000 1.074 345 L CA 1.814 56.629 54.840 -0.042 0.000 0.745 345 L CB -0.091 41.853 42.059 -0.193 0.000 0.898 345 L HN -0.126 nan 8.230 nan 0.000 0.433 346 K N -0.068 120.313 120.400 -0.033 0.000 2.211 346 K HA -0.137 4.183 4.320 -0.001 0.000 0.203 346 K C 2.222 178.809 176.600 -0.022 0.000 1.050 346 K CA 1.358 57.628 56.287 -0.028 0.000 0.945 346 K CB -0.356 32.132 32.500 -0.020 0.000 0.732 346 K HN 0.477 nan 8.250 nan 0.000 0.451 347 K N 1.857 122.247 120.400 -0.016 0.000 2.002 347 K HA -0.086 4.234 4.320 -0.001 0.000 0.209 347 K C 1.976 178.568 176.600 -0.013 0.000 1.048 347 K CA 1.404 57.683 56.287 -0.013 0.000 0.930 347 K CB -0.949 31.546 32.500 -0.008 0.000 0.714 347 K HN 0.092 nan 8.250 nan 0.000 0.438 348 I N 0.770 121.333 120.570 -0.012 0.000 2.226 348 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 348 I C 2.401 178.504 176.117 -0.023 0.000 1.100 348 I CA 1.154 62.447 61.300 -0.012 0.000 1.374 348 I CB -0.093 37.905 38.000 -0.005 0.000 1.057 348 I HN 0.150 nan 8.210 nan 0.000 0.413 349 V N -0.182 119.713 119.914 -0.032 0.000 2.379 349 V HA -0.220 3.899 4.120 -0.001 0.000 0.245 349 V C 2.493 178.561 176.094 -0.044 0.000 1.044 349 V CA 1.826 64.098 62.300 -0.047 0.000 1.036 349 V CB -0.422 31.369 31.823 -0.054 0.000 0.664 349 V HN 0.348 nan 8.190 nan 0.000 0.453 350 S N 0.470 116.150 115.700 -0.033 0.000 2.365 350 S HA -0.262 4.207 4.470 -0.001 0.000 0.225 350 S C 2.238 176.826 174.600 -0.020 0.000 1.039 350 S CA 1.682 59.865 58.200 -0.027 0.000 1.033 350 S CB -0.562 62.626 63.200 -0.021 0.000 0.887 350 S HN 0.664 nan 8.310 nan 0.000 0.447 351 A N 0.696 123.506 122.820 -0.016 0.000 1.877 351 A HA -0.110 4.209 4.320 -0.001 0.000 0.216 351 A C 2.324 179.906 177.584 -0.003 0.000 1.186 351 A CA 2.044 54.076 52.037 -0.008 0.000 0.620 351 A CB -1.118 17.877 19.000 -0.007 0.000 0.822 351 A HN 0.460 nan 8.150 nan 0.000 0.443 352 S N -1.249 114.442 115.700 -0.014 0.000 2.368 352 S HA -0.135 4.335 4.470 -0.001 0.000 0.225 352 S C 2.049 176.654 174.600 0.009 0.000 1.030 352 S CA 1.779 59.972 58.200 -0.011 0.000 0.999 352 S CB -0.335 62.838 63.200 -0.044 0.000 0.844 352 S HN 0.413 nan 8.310 nan 0.000 0.459 353 M N 1.164 120.749 119.600 -0.024 0.000 2.254 353 M HA 0.088 4.568 4.480 -0.001 0.000 0.265 353 M C 1.876 178.210 176.300 0.056 0.000 1.066 353 M CA 1.146 56.438 55.300 -0.013 0.000 1.123 353 M CB -1.230 31.318 32.600 -0.086 0.000 1.388 353 M HN 0.235 nan 8.290 nan 0.000 0.425 354 K N 0.553 120.969 120.400 0.026 0.000 2.020 354 K HA -0.194 4.126 4.320 -0.001 0.000 0.212 354 K C 1.596 178.222 176.600 0.043 0.000 1.050 354 K CA 1.668 57.971 56.287 0.026 0.000 0.929 354 K CB -0.215 32.291 32.500 0.010 0.000 0.714 354 K HN 0.284 nan 8.250 nan 0.000 0.443 355 D N 0.198 120.628 120.400 0.050 0.000 2.149 355 D HA -0.181 4.458 4.640 -0.001 0.000 0.198 355 D C 1.703 178.048 176.300 0.075 0.000 0.990 355 D CA 0.930 54.960 54.000 0.050 0.000 0.839 355 D CB -0.326 40.505 40.800 0.050 0.000 0.948 355 D HN 0.103 nan 8.370 nan 0.000 0.460 356 F N 1.547 121.467 119.950 -0.050 0.000 2.075 356 F HA -0.189 4.337 4.527 -0.001 0.000 0.297 356 F C 2.149 177.921 175.800 -0.045 0.000 1.113 356 F CA 1.207 59.165 58.000 -0.069 0.000 1.218 356 F CB -0.122 38.789 39.000 -0.149 0.000 0.984 356 F HN -0.168 nan 8.300 nan 0.000 0.472 357 I N -0.300 120.270 120.570 -0.000 0.000 2.315 357 I HA -0.201 3.968 4.170 -0.001 0.000 0.248 357 I C 2.505 178.601 176.117 -0.036 0.000 1.117 357 I CA 0.975 62.243 61.300 -0.053 0.000 1.404 357 I CB -1.364 36.659 38.000 0.038 0.000 1.071 357 I HN 0.065 nan 8.210 nan 0.000 0.419 358 V N 1.477 121.377 119.914 -0.023 0.000 2.295 358 V HA -0.285 3.834 4.120 -0.001 0.000 0.246 358 V C 2.859 178.916 176.094 -0.062 0.000 1.049 358 V CA 1.911 64.192 62.300 -0.032 0.000 1.024 358 V CB -1.067 30.744 31.823 -0.019 0.000 0.648 358 V HN 0.453 nan 8.190 nan 0.000 0.447 359 A N -0.870 121.906 122.820 -0.073 0.000 1.892 359 A HA -0.317 4.003 4.320 -0.001 0.000 0.218 359 A C 2.176 179.687 177.584 -0.122 0.000 1.188 359 A CA 2.436 54.420 52.037 -0.088 0.000 0.631 359 A CB -0.892 18.063 19.000 -0.076 0.000 0.822 359 A HN 0.651 nan 8.150 nan 0.000 0.447 360 Y N 0.791 120.915 120.300 -0.294 0.000 2.114 360 Y HA -0.229 4.321 4.550 -0.001 0.000 0.284 360 Y C 2.112 177.882 175.900 -0.216 0.000 1.143 360 Y CA 2.137 60.058 58.100 -0.298 0.000 1.135 360 Y CB -0.566 37.673 38.460 -0.367 0.000 0.980 360 Y HN 0.446 nan 8.280 nan 0.000 0.499 361 D N -0.074 120.219 120.400 -0.178 0.000 2.158 361 D HA -0.233 4.407 4.640 -0.001 0.000 0.197 361 D C 2.154 178.293 176.300 -0.269 0.000 0.995 361 D CA 1.553 55.419 54.000 -0.223 0.000 0.846 361 D CB -0.413 40.340 40.800 -0.080 0.000 0.941 361 D HN 0.465 nan 8.370 nan 0.000 0.456 362 A N 0.284 122.977 122.820 -0.212 0.000 1.933 362 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 362 A C 2.111 179.555 177.584 -0.233 0.000 1.175 362 A CA 1.241 53.169 52.037 -0.181 0.000 0.628 362 A CB -0.335 18.589 19.000 -0.126 0.000 0.814 362 A HN 0.090 nan 8.150 nan 0.000 0.444 363 K N -0.303 119.906 120.400 -0.319 0.000 2.211 363 K HA -0.050 4.270 4.320 -0.001 0.000 0.203 363 K C 1.821 178.157 176.600 -0.440 0.000 1.050 363 K CA 0.941 57.015 56.287 -0.354 0.000 0.945 363 K CB -0.101 32.153 32.500 -0.409 0.000 0.732 363 K HN 0.377 nan 8.250 nan 0.000 0.451 364 K N 1.494 121.557 120.400 -0.562 0.000 2.211 364 K HA -0.030 4.290 4.320 -0.001 0.000 0.201 364 K C 1.909 178.280 176.600 -0.383 0.000 1.052 364 K CA 0.524 56.475 56.287 -0.560 0.000 0.973 364 K CB 0.193 32.264 32.500 -0.715 0.000 0.766 364 K HN -0.038 nan 8.250 nan 0.000 0.466 365 K N 1.064 121.283 120.400 -0.302 0.000 2.059 365 K HA -0.124 4.196 4.320 -0.001 0.000 0.212 365 K C -0.925 175.567 176.600 -0.181 0.000 1.050 365 K CA 1.731 57.893 56.287 -0.208 0.000 0.927 365 K CB -0.581 31.825 32.500 -0.157 0.000 0.714 365 K HN 0.126 nan 8.250 nan 0.000 0.447 366 P HA -0.058 nan 4.420 nan 0.000 0.229 366 P C 0.009 177.187 177.300 -0.203 0.000 1.160 366 P CA 0.595 63.613 63.100 -0.137 0.000 0.777 366 P CB -0.017 31.621 31.700 -0.103 0.000 0.814 367 I N 2.421 122.767 120.570 -0.374 0.000 2.382 367 I HA 0.013 4.183 4.170 -0.001 0.000 0.297 367 I C 1.386 177.378 176.117 -0.208 0.000 1.172 367 I CA 0.084 61.075 61.300 -0.515 0.000 1.825 367 I CB -1.304 36.361 38.000 -0.559 0.000 1.509 367 I HN -0.013 nan 8.210 nan 0.000 0.842 368 T N -0.720 113.805 114.554 -0.047 0.000 2.770 368 T HA 0.176 4.526 4.350 -0.001 0.000 0.281 368 T C 1.503 176.236 174.700 0.055 0.000 0.981 368 T CA -0.403 61.699 62.100 0.004 0.000 0.955 368 T CB 0.632 69.523 68.868 0.038 0.000 1.060 368 T HN 0.364 nan 8.240 nan 0.000 0.531 369 T N 1.030 115.610 114.554 0.043 0.000 2.684 369 T HA -0.093 4.257 4.350 -0.001 0.000 0.267 369 T C 2.387 177.146 174.700 0.097 0.000 1.036 369 T CA 1.738 63.875 62.100 0.061 0.000 1.148 369 T CB -1.089 67.804 68.868 0.041 0.000 0.863 369 T HN 0.777 nan 8.240 nan 0.000 0.436 370 A N 0.389 123.262 122.820 0.088 0.000 1.903 370 A HA -0.225 4.094 4.320 -0.001 0.000 0.219 370 A C 2.065 179.725 177.584 0.127 0.000 1.191 370 A CA 2.204 54.293 52.037 0.088 0.000 0.638 370 A CB -1.256 17.786 19.000 0.070 0.000 0.823 370 A HN 0.691 nan 8.150 nan 0.000 0.451 371 Y N -0.465 119.855 120.300 0.032 0.000 2.114 371 Y HA -0.167 4.382 4.550 -0.001 0.000 0.284 371 Y C 2.173 178.126 175.900 0.089 0.000 1.143 371 Y CA 1.846 59.976 58.100 0.051 0.000 1.135 371 Y CB -0.200 38.275 38.460 0.025 0.000 0.980 371 Y HN 0.299 nan 8.280 nan 0.000 0.499 372 L N 1.023 122.479 121.223 0.388 0.000 2.083 372 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 372 L C 2.059 179.077 176.870 0.247 0.000 1.083 372 L CA 1.820 56.845 54.840 0.308 0.000 0.752 372 L CB -0.673 41.490 42.059 0.174 0.000 0.899 372 L HN 0.101 nan 8.230 nan 0.000 0.433 373 K N -0.514 119.984 120.400 0.164 0.000 2.057 373 K HA -0.085 4.235 4.320 -0.001 0.000 0.206 373 K C 2.108 178.761 176.600 0.088 0.000 1.050 373 K CA 1.241 57.596 56.287 0.113 0.000 0.935 373 K CB -0.357 32.188 32.500 0.075 0.000 0.715 373 K HN 0.498 nan 8.250 nan 0.000 0.439 374 A N 0.857 123.712 122.820 0.059 0.000 1.902 374 A HA -0.226 4.094 4.320 -0.001 0.000 0.217 374 A C 2.072 179.665 177.584 0.015 0.000 1.181 374 A CA 1.460 53.495 52.037 -0.004 0.000 0.623 374 A CB -0.834 18.109 19.000 -0.095 0.000 0.818 374 A HN 0.462 nan 8.150 nan 0.000 0.443 375 Y N 0.408 120.693 120.300 -0.024 0.000 2.145 375 Y HA -0.207 4.343 4.550 -0.001 0.000 0.286 375 Y C 2.001 177.950 175.900 0.081 0.000 1.145 375 Y CA 1.903 60.026 58.100 0.038 0.000 1.148 375 Y CB -0.294 38.242 38.460 0.127 0.000 0.981 375 Y HN 0.263 nan 8.280 nan 0.000 0.507 376 I N -0.714 119.920 120.570 0.106 0.000 2.163 376 I HA -0.350 3.820 4.170 -0.001 0.000 0.243 376 I C 2.830 178.926 176.117 -0.036 0.000 1.085 376 I CA 1.681 63.010 61.300 0.048 0.000 1.347 376 I CB -0.678 37.410 38.000 0.145 0.000 1.044 376 I HN 0.284 nan 8.210 nan 0.000 0.408 377 S N 0.809 116.500 115.700 -0.016 0.000 2.353 377 S HA -0.252 4.218 4.470 -0.001 0.000 0.222 377 S C 2.070 176.643 174.600 -0.045 0.000 1.035 377 S CA 1.638 59.826 58.200 -0.020 0.000 1.025 377 S CB -0.152 63.043 63.200 -0.009 0.000 0.902 377 S HN 0.295 nan 8.310 nan 0.000 0.440 378 K N -0.293 120.057 120.400 -0.085 0.000 2.059 378 K HA -0.123 4.196 4.320 -0.001 0.000 0.212 378 K C 2.304 178.857 176.600 -0.079 0.000 1.050 378 K CA 1.871 58.104 56.287 -0.089 0.000 0.927 378 K CB -0.792 31.631 32.500 -0.128 0.000 0.714 378 K HN 0.335 nan 8.250 nan 0.000 0.447 379 T N 1.099 115.545 114.554 -0.180 0.000 2.962 379 T HA -0.074 4.276 4.350 -0.001 0.000 0.270 379 T C 0.788 175.589 174.700 0.169 0.000 1.088 379 T CA 1.057 63.145 62.100 -0.020 0.000 1.127 379 T CB -0.217 68.567 68.868 -0.140 0.000 0.883 379 T HN 0.391 nan 8.240 nan 0.000 0.493 380 K N 1.228 121.666 120.400 0.063 0.000 2.436 380 K HA 0.480 4.799 4.320 -0.001 0.000 0.275 380 K C -0.158 176.491 176.600 0.082 0.000 0.999 380 K CA 0.036 56.332 56.287 0.016 0.000 0.980 380 K CB -0.665 31.831 32.500 -0.007 0.000 0.919 380 K HN 0.553 nan 8.250 nan 0.000 0.484 381 F N 0.000 119.887 119.950 -0.106 0.000 2.286 381 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 381 F CA 0.000 57.866 58.000 -0.223 0.000 1.383 381 F CB 0.000 38.659 39.000 -0.568 0.000 1.145 381 F HN 0.000 nan 8.300 nan 0.000 0.574