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 3l5a_1_A DATA FIRST_RESID 2 DATA SEQUENCE YRYKPLLQSI HLPNGIKISN RFVLSPXTVN ASTKEGYITK ADLAYAARRS DATA SEQUENCE NSAGXQVTGA AYIEPYGKLF EYGFNIDHDA CIPGLTNXAS TXKQHGSLAI DATA SEQUENCE IQLAHAGRFS NQAILNFGKV YGPSPXTLHS PIEHVVIAXS HEKINSIIQQ DATA SEQUENCE YRDATLRAIK AGFDGVEISI AQRLLIQTFF STFSNRRTDH YGADSLKNRA DATA SEQUENCE RLCLEVXRAV QEVIDKEAPD NFILGFRATP EETRGSDLGY TIDEFNQLID DATA SEQUENCE WVXDVSNIQY LAIASWGRHI YQNTSRTPGD HFGRPVNQIV YEHLAGRIPL DATA SEQUENCE IASGGINSPE SALDALQHAD XVGXSSPFVT EPDFVHKLAE QRPHDINLEF DATA SEQUENCE SXADLEDLAI PHAAFKDIVK XXDYGEGLKK 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.835 175.900 -0.108 0.000 1.272 2 Y CA 0.000 58.077 58.100 -0.039 0.000 1.940 2 Y CB 0.000 38.470 38.460 0.016 0.000 1.050 3 R N 2.466 122.633 120.500 -0.555 0.000 2.105 3 R HA -0.140 4.200 4.340 0.001 0.000 0.239 3 R C 0.140 175.887 176.300 -0.922 0.000 1.135 3 R CA 2.399 58.038 56.100 -0.768 0.000 0.967 3 R CB -0.082 29.629 30.300 -0.981 0.000 0.861 3 R HN 0.679 nan 8.270 nan 0.000 0.442 4 Y N -0.161 119.623 120.300 -0.860 0.000 2.468 4 Y HA 0.156 4.707 4.550 0.001 0.000 0.268 4 Y C 1.607 177.348 175.900 -0.265 0.000 1.177 4 Y CA -0.095 57.691 58.100 -0.523 0.000 1.265 4 Y CB 0.020 38.216 38.460 -0.440 0.000 1.103 4 Y HN -0.043 nan 8.280 nan 0.000 0.522 5 K N 1.893 122.210 120.400 -0.137 0.000 2.089 5 K HA -0.173 4.147 4.320 0.001 0.000 0.210 5 K C -1.033 175.619 176.600 0.086 0.000 1.048 5 K CA 1.827 58.182 56.287 0.113 0.000 0.926 5 K CB -1.294 31.280 32.500 0.123 0.000 0.714 5 K HN 0.155 nan 8.250 nan 0.000 0.448 6 P HA -0.122 nan 4.420 nan 0.000 0.219 6 P C 0.837 178.153 177.300 0.026 0.000 1.146 6 P CA 1.147 64.260 63.100 0.021 0.000 0.808 6 P CB 0.026 31.719 31.700 -0.012 0.000 0.779 7 L N -1.938 119.318 121.223 0.056 0.000 2.376 7 L HA -0.042 4.299 4.340 0.001 0.000 0.219 7 L C 1.851 178.801 176.870 0.133 0.000 1.133 7 L CA 0.829 55.688 54.840 0.032 0.000 0.816 7 L CB -0.500 41.624 42.059 0.109 0.000 0.933 7 L HN -0.024 nan 8.230 nan 0.000 0.449 8 L N -1.432 119.892 121.223 0.168 0.000 2.640 8 L HA 0.112 4.453 4.340 0.001 0.000 0.230 8 L C 0.746 177.683 176.870 0.111 0.000 1.123 8 L CA -0.214 54.731 54.840 0.175 0.000 0.900 8 L CB -0.049 42.136 42.059 0.209 0.000 1.146 8 L HN 0.181 nan 8.230 nan 0.000 0.484 9 Q N 1.377 121.226 119.800 0.080 0.000 2.352 9 Q HA 0.155 4.496 4.340 0.001 0.000 0.260 9 Q C 0.478 176.502 176.000 0.041 0.000 0.976 9 Q CA 0.058 55.896 55.803 0.059 0.000 0.881 9 Q CB 1.515 30.282 28.738 0.049 0.000 1.235 9 Q HN 0.302 nan 8.270 nan 0.000 0.419 10 S N 1.847 117.568 115.700 0.033 0.000 2.600 10 S HA 0.621 5.091 4.470 0.001 0.000 0.265 10 S C 0.096 174.695 174.600 -0.002 0.000 1.325 10 S CA -0.723 57.475 58.200 -0.003 0.000 1.002 10 S CB 0.899 64.085 63.200 -0.023 0.000 0.921 10 S HN 0.635 nan 8.310 nan 0.000 0.554 11 I N 0.442 120.979 120.570 -0.056 0.000 2.752 11 I HA 0.443 4.613 4.170 0.001 0.000 0.295 11 I C -1.636 174.414 176.117 -0.112 0.000 1.219 11 I CA -0.832 60.462 61.300 -0.011 0.000 1.030 11 I CB 1.949 39.958 38.000 0.015 0.000 1.259 11 I HN 0.808 nan 8.210 nan 0.000 0.423 12 H N 5.999 125.092 119.070 0.037 0.000 2.458 12 H HA 0.506 5.062 4.556 0.001 0.000 0.330 12 H C -0.484 174.872 175.328 0.047 0.000 1.111 12 H CA -0.256 55.816 56.048 0.039 0.000 1.245 12 H CB 1.421 31.204 29.762 0.035 0.000 1.456 12 H HN 0.371 nan 8.280 nan 0.000 0.488 13 L N 4.382 125.690 121.223 0.141 0.000 2.472 13 L HA 0.091 4.431 4.340 0.001 0.000 0.260 13 L C -1.019 175.925 176.870 0.124 0.000 1.209 13 L CA -1.657 53.258 54.840 0.126 0.000 0.817 13 L CB 0.362 42.489 42.059 0.112 0.000 1.106 13 L HN 0.552 nan 8.230 nan 0.000 0.479 14 P HA -0.173 nan 4.420 nan 0.000 0.217 14 P C 0.700 178.037 177.300 0.061 0.000 1.148 14 P CA 1.291 64.431 63.100 0.067 0.000 0.828 14 P CB -0.079 31.649 31.700 0.048 0.000 0.783 15 N N -1.398 117.344 118.700 0.070 0.000 2.461 15 N HA 0.042 4.782 4.740 0.001 0.000 0.188 15 N C 1.239 176.797 175.510 0.080 0.000 1.134 15 N CA 1.001 54.090 53.050 0.066 0.000 0.878 15 N CB -0.935 37.591 38.487 0.065 0.000 0.972 15 N HN 0.213 nan 8.380 nan 0.000 0.456 16 G N -0.156 108.710 108.800 0.110 0.000 2.194 16 G HA2 -0.253 3.707 3.960 0.001 0.000 0.236 16 G HA3 -0.253 3.707 3.960 0.001 0.000 0.236 16 G C -0.043 174.996 174.900 0.232 0.000 0.987 16 G CA 0.047 45.238 45.100 0.152 0.000 0.635 16 G HN 0.380 nan 8.290 nan 0.000 0.520 17 I N 1.476 122.134 120.570 0.147 0.000 2.683 17 I HA 0.164 4.335 4.170 0.001 0.000 0.286 17 I C 0.868 177.000 176.117 0.024 0.000 1.175 17 I CA 0.395 61.751 61.300 0.094 0.000 1.429 17 I CB 0.911 38.947 38.000 0.060 0.000 1.371 17 I HN 0.116 nan 8.210 nan 0.000 0.569 18 K N 7.523 127.873 120.400 -0.084 0.000 2.211 18 K HA 0.559 4.879 4.320 0.001 0.000 0.275 18 K C -0.966 175.523 176.600 -0.186 0.000 1.024 18 K CA -0.524 55.538 56.287 -0.376 0.000 0.887 18 K CB 0.882 33.123 32.500 -0.433 0.000 1.084 18 K HN 0.487 nan 8.250 nan 0.000 0.463 19 I N 3.337 123.799 120.570 -0.180 0.000 2.377 19 I HA 0.075 4.245 4.170 0.001 0.000 0.293 19 I C 1.159 177.233 176.117 -0.072 0.000 0.987 19 I CA -0.505 60.744 61.300 -0.085 0.000 1.185 19 I CB 2.019 39.986 38.000 -0.055 0.000 1.341 19 I HN 0.754 nan 8.210 nan 0.000 0.455 20 S N 3.326 119.008 115.700 -0.031 0.000 2.562 20 S HA 0.080 4.550 4.470 0.001 0.000 0.221 20 S C 0.262 174.876 174.600 0.023 0.000 0.975 20 S CA 0.108 58.302 58.200 -0.009 0.000 0.918 20 S CB -0.584 62.620 63.200 0.007 0.000 0.772 20 S HN 0.868 nan 8.310 nan 0.000 0.531 21 N N -0.549 118.172 118.700 0.036 0.000 3.039 21 N HA 0.451 5.191 4.740 0.001 0.000 0.257 21 N C -0.360 175.179 175.510 0.050 0.000 1.497 21 N CA -1.114 51.985 53.050 0.081 0.000 0.861 21 N CB 0.462 39.051 38.487 0.170 0.000 1.479 21 N HN -0.240 nan 8.380 nan 0.000 0.547 22 R N -0.680 119.832 120.500 0.020 0.000 2.334 22 R HA 0.324 4.664 4.340 0.001 0.000 0.220 22 R C -0.611 175.554 176.300 -0.225 0.000 0.917 22 R CA -0.095 55.929 56.100 -0.126 0.000 1.073 22 R CB -1.058 29.119 30.300 -0.205 0.000 1.056 22 R HN 0.466 nan 8.270 nan 0.000 0.506 23 F N 0.134 120.081 119.950 -0.006 0.000 2.394 23 F HA 0.280 4.807 4.527 0.001 0.000 0.340 23 F C 0.593 176.376 175.800 -0.028 0.000 1.105 23 F CA -0.693 57.313 58.000 0.011 0.000 1.124 23 F CB 1.409 40.464 39.000 0.092 0.000 1.145 23 F HN -0.382 nan 8.300 nan 0.000 0.505 24 V N 4.973 124.980 119.914 0.155 0.000 2.487 24 V HA 0.287 4.407 4.120 0.001 0.000 0.298 24 V C -0.447 175.696 176.094 0.082 0.000 1.028 24 V CA -0.993 61.322 62.300 0.026 0.000 0.860 24 V CB 1.926 33.696 31.823 -0.089 0.000 0.991 24 V HN 0.595 nan 8.190 nan 0.000 0.427 25 L N 4.535 125.696 121.223 -0.104 0.000 2.325 25 L HA 0.379 4.720 4.340 0.001 0.000 0.284 25 L C 0.615 177.473 176.870 -0.020 0.000 1.089 25 L CA 0.594 55.327 54.840 -0.179 0.000 0.836 25 L CB 0.780 42.542 42.059 -0.495 0.000 1.184 25 L HN 0.729 nan 8.230 nan 0.000 0.444 26 S N 5.731 121.477 115.700 0.076 0.000 2.603 26 S HA 0.352 4.822 4.470 0.001 0.000 0.268 26 S C -2.033 172.587 174.600 0.034 0.000 1.317 26 S CA -0.851 57.374 58.200 0.042 0.000 1.012 26 S CB 0.754 63.980 63.200 0.043 0.000 0.926 26 S HN 0.582 nan 8.310 nan 0.000 0.539 30 V N 1.999 121.645 119.914 -0.447 0.000 2.667 30 V HA 0.019 4.140 4.120 0.001 0.000 0.252 30 V C 1.420 177.448 176.094 -0.111 0.000 1.065 30 V CA 1.097 63.182 62.300 -0.359 0.000 1.083 30 V CB -0.806 30.703 31.823 -0.524 0.000 0.692 30 V HN 1.059 nan 8.190 nan 0.000 0.468 31 N N -0.592 118.021 118.700 -0.144 0.000 2.780 31 N HA -0.202 4.539 4.740 0.001 0.000 0.247 31 N C 0.187 175.802 175.510 0.175 0.000 1.076 31 N CA 0.853 53.933 53.050 0.050 0.000 0.688 31 N CB -1.124 37.376 38.487 0.022 0.000 0.957 31 N HN 0.625 nan 8.380 nan 0.000 0.551 32 A N -1.539 121.326 122.820 0.076 0.000 2.603 32 A HA 0.438 4.758 4.320 0.001 0.000 0.277 32 A C 0.726 178.331 177.584 0.036 0.000 1.158 32 A CA 0.128 52.154 52.037 -0.019 0.000 0.962 32 A CB 0.463 19.381 19.000 -0.136 0.000 1.189 32 A HN 0.244 nan 8.150 nan 0.000 0.552 33 S N 0.634 116.433 115.700 0.164 0.000 2.655 33 S HA 0.454 4.925 4.470 0.001 0.000 0.265 33 S C 0.912 175.600 174.600 0.146 0.000 1.240 33 S CA 0.184 58.500 58.200 0.193 0.000 0.986 33 S CB 0.743 64.131 63.200 0.313 0.000 0.985 33 S HN 0.709 nan 8.310 nan 0.000 0.562 34 T N -0.691 113.948 114.554 0.142 0.000 2.748 34 T HA 0.167 4.517 4.350 0.001 0.000 0.304 34 T C 1.233 176.057 174.700 0.207 0.000 1.041 34 T CA -0.319 61.855 62.100 0.123 0.000 1.033 34 T CB 0.195 69.139 68.868 0.126 0.000 0.995 34 T HN 0.732 nan 8.240 nan 0.000 0.536 35 K N 0.345 120.872 120.400 0.212 0.000 2.152 35 K HA -0.170 4.150 4.320 0.001 0.000 0.206 35 K C 1.517 178.114 176.600 -0.006 0.000 1.048 35 K CA 1.775 58.175 56.287 0.188 0.000 0.933 35 K CB -0.287 32.299 32.500 0.143 0.000 0.721 35 K HN 0.676 nan 8.250 nan 0.000 0.447 36 E N 0.167 120.286 120.200 -0.135 0.000 2.482 36 E HA 0.067 4.417 4.350 0.001 0.000 0.196 36 E C 0.869 177.261 176.600 -0.347 0.000 1.047 36 E CA 0.711 56.907 56.400 -0.341 0.000 0.869 36 E CB 0.304 29.549 29.700 -0.758 0.000 0.836 36 E HN 0.626 nan 8.360 nan 0.000 0.520 37 G N 0.019 108.734 108.800 -0.141 0.000 2.136 37 G HA2 -0.287 3.674 3.960 0.001 0.000 0.242 37 G HA3 -0.287 3.674 3.960 0.001 0.000 0.242 37 G C -0.459 174.477 174.900 0.060 0.000 0.989 37 G CA -0.235 44.889 45.100 0.040 0.000 0.682 37 G HN 0.152 nan 8.290 nan 0.000 0.522 38 Y N 0.105 120.465 120.300 0.099 0.000 2.336 38 Y HA 0.538 5.088 4.550 0.000 0.000 0.331 38 Y C 1.279 177.175 175.900 -0.008 0.000 1.211 38 Y CA -1.927 56.186 58.100 0.021 0.000 1.346 38 Y CB 0.421 38.896 38.460 0.025 0.000 1.271 38 Y HN 0.043 nan 8.280 nan 0.000 0.538 39 I N 2.824 123.445 120.570 0.085 0.000 2.533 39 I HA 0.023 4.193 4.170 0.001 0.000 0.284 39 I C 0.803 176.934 176.117 0.023 0.000 1.109 39 I CA -0.131 61.142 61.300 -0.044 0.000 1.412 39 I CB -0.229 37.677 38.000 -0.157 0.000 1.396 39 I HN 0.690 nan 8.210 nan 0.000 0.543 40 T N 3.152 117.728 114.554 0.036 0.000 2.948 40 T HA 0.319 4.669 4.350 0.001 0.000 0.285 40 T C 1.065 175.778 174.700 0.020 0.000 1.019 40 T CA -0.842 61.278 62.100 0.033 0.000 1.013 40 T CB 2.015 70.901 68.868 0.030 0.000 1.117 40 T HN 0.622 nan 8.240 nan 0.000 0.533 41 K N 0.217 120.624 120.400 0.012 0.000 2.063 41 K HA -0.147 4.173 4.320 0.001 0.000 0.208 41 K C 2.286 178.899 176.600 0.021 0.000 1.048 41 K CA 1.540 57.833 56.287 0.010 0.000 0.928 41 K CB -0.914 31.588 32.500 0.003 0.000 0.713 41 K HN 0.714 nan 8.250 nan 0.000 0.442 42 A N 1.748 124.575 122.820 0.013 0.000 1.902 42 A HA -0.195 4.125 4.320 0.001 0.000 0.217 42 A C 1.771 179.392 177.584 0.061 0.000 1.181 42 A CA 1.951 53.995 52.037 0.012 0.000 0.623 42 A CB -0.590 18.383 19.000 -0.045 0.000 0.818 42 A HN 0.412 nan 8.150 nan 0.000 0.443 43 D N 0.084 120.530 120.400 0.077 0.000 2.116 43 D HA -0.152 4.489 4.640 0.001 0.000 0.193 43 D C 1.953 178.357 176.300 0.173 0.000 0.998 43 D CA 1.302 55.397 54.000 0.157 0.000 0.836 43 D CB -0.339 40.564 40.800 0.172 0.000 0.951 43 D HN 0.462 nan 8.370 nan 0.000 0.449 44 L N 0.533 121.814 121.223 0.098 0.000 2.056 44 L HA -0.121 4.219 4.340 0.001 0.000 0.207 44 L C 2.572 179.490 176.870 0.080 0.000 1.078 44 L CA 1.029 55.914 54.840 0.074 0.000 0.749 44 L CB -0.359 41.716 42.059 0.026 0.000 0.901 44 L HN -0.034 nan 8.230 nan 0.000 0.433 45 A N -0.732 122.134 122.820 0.077 0.000 1.902 45 A HA -0.284 4.036 4.320 0.001 0.000 0.217 45 A C 2.188 179.819 177.584 0.078 0.000 1.181 45 A CA 1.498 53.571 52.037 0.061 0.000 0.623 45 A CB -0.873 18.157 19.000 0.049 0.000 0.818 45 A HN 0.459 nan 8.150 nan 0.000 0.443 46 Y N 0.544 120.851 120.300 0.012 0.000 2.145 46 Y HA -0.123 4.428 4.550 0.001 0.000 0.286 46 Y C 2.665 178.580 175.900 0.026 0.000 1.145 46 Y CA 1.569 59.676 58.100 0.012 0.000 1.148 46 Y CB -0.415 38.051 38.460 0.010 0.000 0.981 46 Y HN 0.307 nan 8.280 nan 0.000 0.507 47 A N 0.320 123.251 122.820 0.184 0.000 1.898 47 A HA -0.078 4.242 4.320 0.001 0.000 0.216 47 A C 2.400 179.986 177.584 0.004 0.000 1.181 47 A CA 1.641 53.741 52.037 0.105 0.000 0.620 47 A CB -1.488 17.624 19.000 0.187 0.000 0.819 47 A HN 0.603 nan 8.150 nan 0.000 0.442 48 A N -0.003 122.826 122.820 0.015 0.000 1.917 48 A HA -0.225 4.095 4.320 0.001 0.000 0.219 48 A C 2.168 179.742 177.584 -0.017 0.000 1.182 48 A CA 2.285 54.327 52.037 0.010 0.000 0.633 48 A CB -0.477 18.532 19.000 0.014 0.000 0.819 48 A HN 0.434 nan 8.150 nan 0.000 0.448 49 R N -0.097 120.358 120.500 -0.076 0.000 2.159 49 R HA -0.033 4.308 4.340 0.001 0.000 0.237 49 R C 1.579 177.797 176.300 -0.137 0.000 1.131 49 R CA 1.702 57.735 56.100 -0.112 0.000 0.982 49 R CB -0.379 29.823 30.300 -0.163 0.000 0.868 49 R HN 0.536 nan 8.270 nan 0.000 0.453 50 R N -0.844 119.552 120.500 -0.173 0.000 2.432 50 R HA 0.138 4.478 4.340 0.001 0.000 0.260 50 R C 1.340 177.564 176.300 -0.126 0.000 0.935 50 R CA 0.572 56.560 56.100 -0.187 0.000 1.080 50 R CB 0.546 30.675 30.300 -0.285 0.000 1.155 50 R HN 0.263 nan 8.270 nan 0.000 0.531 51 S N -0.176 115.502 115.700 -0.037 0.000 2.515 51 S HA -0.090 4.380 4.470 0.001 0.000 0.231 51 S C 1.184 175.819 174.600 0.058 0.000 0.987 51 S CA 0.766 58.991 58.200 0.041 0.000 0.936 51 S CB -0.116 63.160 63.200 0.127 0.000 0.766 51 S HN 0.355 nan 8.310 nan 0.000 0.528 52 N N -0.076 118.598 118.700 -0.043 0.000 2.282 52 N HA 0.270 5.010 4.740 0.001 0.000 0.240 52 N C 0.421 175.937 175.510 0.010 0.000 1.182 52 N CA 0.063 53.067 53.050 -0.077 0.000 0.874 52 N CB 0.392 38.640 38.487 -0.399 0.000 1.126 52 N HN 0.279 nan 8.380 nan 0.000 0.516 53 S N -0.005 115.632 115.700 -0.105 0.000 2.421 53 S HA 0.248 4.719 4.470 0.001 0.000 0.224 53 S C 0.505 174.952 174.600 -0.254 0.000 1.035 53 S CA 0.196 58.289 58.200 -0.177 0.000 0.953 53 S CB 0.470 63.440 63.200 -0.384 0.000 0.810 53 S HN 0.467 nan 8.310 nan 0.000 0.497 54 A N 0.343 123.010 122.820 -0.255 0.000 2.594 54 A HA 0.728 5.049 4.320 0.001 0.000 0.291 54 A C 0.224 177.768 177.584 -0.067 0.000 1.105 54 A CA -0.354 51.592 52.037 -0.151 0.000 0.694 54 A CB 0.357 19.204 19.000 -0.256 0.000 1.291 54 A HN 0.292 nan 8.150 nan 0.000 0.410 58 V N 1.468 121.380 119.914 -0.003 0.000 2.448 58 V HA 0.536 4.656 4.120 0.001 0.000 0.295 58 V C 0.458 176.565 176.094 0.021 0.000 1.025 58 V CA -0.589 61.724 62.300 0.023 0.000 0.859 58 V CB 1.556 33.395 31.823 0.027 0.000 0.988 58 V HN 0.930 nan 8.190 nan 0.000 0.431 59 T N 2.461 117.034 114.554 0.031 0.000 2.795 59 T HA 0.375 4.726 4.350 0.001 0.000 0.314 59 T C 0.854 175.491 174.700 -0.105 0.000 1.069 59 T CA 0.184 62.290 62.100 0.009 0.000 1.071 59 T CB 0.886 69.815 68.868 0.103 0.000 0.988 59 T HN 1.049 nan 8.240 nan 0.000 0.543 60 G N 0.161 108.806 108.800 -0.259 0.000 2.732 60 G HA2 0.438 4.398 3.960 0.001 0.000 0.244 60 G HA3 0.438 4.398 3.960 0.001 0.000 0.244 60 G C 0.418 175.120 174.900 -0.330 0.000 1.226 60 G CA -0.519 44.387 45.100 -0.324 0.000 0.860 60 G HN 1.313 nan 8.290 nan 0.000 0.583 61 A N -0.299 122.358 122.820 -0.272 0.000 2.566 61 A HA 0.467 4.788 4.320 0.001 0.000 0.245 61 A C 0.815 178.076 177.584 -0.538 0.000 1.056 61 A CA 0.788 52.607 52.037 -0.362 0.000 0.757 61 A CB -0.229 18.552 19.000 -0.366 0.000 0.979 61 A HN 1.936 nan 8.150 nan 0.000 0.508 62 A N 3.498 126.091 122.820 -0.378 0.000 2.273 62 A HA 0.628 4.948 4.320 0.001 0.000 0.315 62 A C -0.740 176.676 177.584 -0.280 0.000 1.256 62 A CA -0.515 51.389 52.037 -0.222 0.000 0.851 62 A CB 0.204 19.216 19.000 0.020 0.000 1.172 62 A HN 0.691 nan 8.150 nan 0.000 0.508 63 Y N 2.133 122.476 120.300 0.070 0.000 2.319 63 Y HA 0.297 4.847 4.550 0.001 0.000 0.328 63 Y C 1.566 177.458 175.900 -0.012 0.000 1.133 63 Y CA -0.154 57.950 58.100 0.006 0.000 1.265 63 Y CB 0.703 39.152 38.460 -0.019 0.000 1.218 63 Y HN 0.698 nan 8.280 nan 0.000 0.508 64 I N -1.047 119.567 120.570 0.074 0.000 3.427 64 I HA 0.235 4.406 4.170 0.001 0.000 0.288 64 I C -0.292 175.844 176.117 0.033 0.000 1.249 64 I CA 0.282 61.574 61.300 -0.013 0.000 1.421 64 I CB 0.217 38.078 38.000 -0.232 0.000 1.086 64 I HN 0.659 nan 8.210 nan 0.000 0.448 65 E N -0.683 119.549 120.200 0.054 0.000 2.401 65 E HA 0.412 4.762 4.350 0.001 0.000 0.280 65 E C -2.596 174.012 176.600 0.015 0.000 1.039 65 E CA -1.548 54.886 56.400 0.058 0.000 0.814 65 E CB 0.881 30.637 29.700 0.092 0.000 1.275 65 E HN -0.314 nan 8.360 nan 0.000 0.448 66 P HA -0.136 nan 4.420 nan 0.000 0.216 66 P C 0.331 177.582 177.300 -0.080 0.000 1.150 66 P CA 1.215 64.281 63.100 -0.056 0.000 0.837 66 P CB -0.079 31.548 31.700 -0.121 0.000 0.786 67 Y N -1.164 119.137 120.300 0.001 0.000 2.583 67 Y HA 0.136 4.687 4.550 0.001 0.000 0.293 67 Y C 2.322 178.161 175.900 -0.101 0.000 1.157 67 Y CA 1.013 59.148 58.100 0.058 0.000 1.315 67 Y CB -0.825 37.750 38.460 0.191 0.000 1.021 67 Y HN -0.041 nan 8.280 nan 0.000 0.536 68 G N -0.365 108.237 108.800 -0.329 0.000 3.233 68 G HA2 0.001 3.961 3.960 0.001 0.000 0.234 68 G HA3 0.001 3.961 3.960 0.001 0.000 0.234 68 G C 0.209 174.829 174.900 -0.467 0.000 1.137 68 G CA -0.362 44.221 45.100 -0.863 0.000 0.763 68 G HN 0.103 nan 8.290 nan 0.000 0.549 69 K N 0.799 120.901 120.400 -0.497 0.000 2.258 69 K HA 0.454 4.775 4.320 0.001 0.000 0.284 69 K C 0.594 176.677 176.600 -0.862 0.000 1.051 69 K CA -0.497 55.174 56.287 -1.026 0.000 0.923 69 K CB 1.100 33.227 32.500 -0.621 0.000 1.046 69 K HN 0.104 nan 8.250 nan 0.000 0.474 70 L N 4.612 125.161 121.223 -1.123 0.000 2.276 70 L HA 0.291 4.631 4.340 0.001 0.000 0.194 70 L C -0.124 176.448 176.870 -0.496 0.000 1.099 70 L CA 0.107 54.626 54.840 -0.535 0.000 0.800 70 L CB 0.156 42.038 42.059 -0.296 0.000 0.994 70 L HN 0.552 nan 8.230 nan 0.000 0.475 71 F N 0.796 120.633 119.950 -0.188 0.000 2.399 71 F HA 0.064 4.591 4.527 0.000 0.000 0.342 71 F C 1.535 177.211 175.800 -0.206 0.000 1.106 71 F CA 0.195 58.113 58.000 -0.137 0.000 1.196 71 F CB 0.871 39.870 39.000 -0.001 0.000 1.163 71 F HN 0.110 nan 8.300 nan 0.000 0.547 72 E N 1.635 121.783 120.200 -0.086 0.000 2.106 72 E HA -0.197 4.153 4.350 0.001 0.000 0.192 72 E C 0.087 176.392 176.600 -0.492 0.000 0.984 72 E CA 1.433 57.582 56.400 -0.419 0.000 0.806 72 E CB 0.054 29.358 29.700 -0.660 0.000 0.750 72 E HN 0.653 nan 8.360 nan 0.000 0.458 73 Y N -0.587 119.774 120.300 0.102 0.000 2.699 73 Y HA 0.390 4.940 4.550 0.000 0.000 0.282 73 Y C 0.564 176.540 175.900 0.128 0.000 1.058 73 Y CA -0.240 57.916 58.100 0.093 0.000 1.194 73 Y CB 0.882 39.384 38.460 0.070 0.000 1.193 73 Y HN -0.017 nan 8.280 nan 0.000 0.562 74 G N -0.476 108.501 108.800 0.294 0.000 2.588 74 G HA2 0.304 4.264 3.960 0.001 0.000 0.281 74 G HA3 0.304 4.264 3.960 0.001 0.000 0.281 74 G C -0.516 174.618 174.900 0.390 0.000 1.236 74 G CA -0.378 44.879 45.100 0.263 0.000 0.969 74 G HN -0.005 nan 8.290 nan 0.000 0.504 75 F N -0.021 119.977 119.950 0.079 0.000 2.518 75 F HA 0.256 4.783 4.527 0.000 0.000 0.359 75 F C 0.721 176.574 175.800 0.087 0.000 1.118 75 F CA -0.945 57.089 58.000 0.057 0.000 1.287 75 F CB 0.630 39.623 39.000 -0.012 0.000 1.132 75 F HN 0.183 nan 8.300 nan 0.000 0.587 76 N N 2.059 120.926 118.700 0.278 0.000 2.370 76 N HA 0.479 5.219 4.740 0.001 0.000 0.303 76 N C -0.277 175.313 175.510 0.132 0.000 1.103 76 N CA -0.440 52.736 53.050 0.210 0.000 0.848 76 N CB 1.810 40.398 38.487 0.168 0.000 1.235 76 N HN 0.630 nan 8.380 nan 0.000 0.496 77 I N 1.049 121.687 120.570 0.114 0.000 3.376 77 I HA 0.154 4.324 4.170 0.001 0.000 0.326 77 I C -0.100 176.062 176.117 0.076 0.000 1.538 77 I CA -0.019 61.321 61.300 0.067 0.000 0.989 77 I CB 0.182 38.212 38.000 0.051 0.000 1.413 77 I HN 0.524 nan 8.210 nan 0.000 0.547 78 D N 0.261 120.743 120.400 0.136 0.000 2.349 78 D HA 0.035 4.675 4.640 0.001 0.000 0.214 78 D C 0.368 176.825 176.300 0.261 0.000 1.063 78 D CA 0.442 54.549 54.000 0.179 0.000 0.847 78 D CB 0.148 41.058 40.800 0.182 0.000 0.933 78 D HN 0.490 nan 8.370 nan 0.000 0.513 79 H N -2.239 116.885 119.070 0.091 0.000 3.014 79 H HA 0.300 4.856 4.556 0.001 0.000 0.337 79 H C -0.567 174.818 175.328 0.096 0.000 1.320 79 H CA -0.535 55.566 56.048 0.088 0.000 1.128 79 H CB 0.613 30.433 29.762 0.096 0.000 1.862 79 H HN -0.345 nan 8.280 nan 0.000 0.536 80 D N 1.372 121.828 120.400 0.094 0.000 2.264 80 D HA -0.005 4.635 4.640 0.001 0.000 0.208 80 D C 1.988 178.258 176.300 -0.049 0.000 0.966 80 D CA 1.515 55.524 54.000 0.014 0.000 0.864 80 D CB -0.239 40.587 40.800 0.044 0.000 0.933 80 D HN 0.641 nan 8.370 nan 0.000 0.499 81 A N -0.144 122.655 122.820 -0.035 0.000 2.172 81 A HA -0.133 4.187 4.320 0.001 0.000 0.216 81 A C 2.204 179.621 177.584 -0.277 0.000 1.154 81 A CA 0.619 52.599 52.037 -0.096 0.000 0.701 81 A CB -0.616 18.465 19.000 0.135 0.000 0.789 81 A HN 0.329 nan 8.150 nan 0.000 0.465 82 C N -0.854 118.274 119.300 -0.287 0.000 2.468 82 C HA 0.081 4.542 4.460 0.001 0.000 0.277 82 C C 2.381 177.320 174.990 -0.085 0.000 1.400 82 C CA 0.300 59.249 59.018 -0.116 0.000 1.770 82 C CB -1.321 26.359 27.740 -0.100 0.000 1.905 82 C HN 0.659 nan 8.230 nan 0.000 0.519 83 I N 1.814 122.332 120.570 -0.085 0.000 2.226 83 I HA -0.140 4.031 4.170 0.001 0.000 0.245 83 I C -0.412 175.671 176.117 -0.058 0.000 1.100 83 I CA 1.665 62.941 61.300 -0.040 0.000 1.374 83 I CB -1.609 36.377 38.000 -0.024 0.000 1.057 83 I HN 0.204 nan 8.210 nan 0.000 0.413 84 P HA -0.147 nan 4.420 nan 0.000 0.215 84 P C 1.634 178.878 177.300 -0.094 0.000 1.157 84 P CA 1.818 64.860 63.100 -0.096 0.000 0.868 84 P CB -0.224 31.403 31.700 -0.122 0.000 0.788 85 G N -0.390 108.345 108.800 -0.107 0.000 2.402 85 G HA2 -0.195 3.766 3.960 0.001 0.000 0.216 85 G HA3 -0.195 3.766 3.960 0.001 0.000 0.216 85 G C 1.490 176.337 174.900 -0.089 0.000 1.162 85 G CA 0.417 45.462 45.100 -0.091 0.000 0.777 85 G HN 0.212 nan 8.290 nan 0.000 0.539 86 L N 0.625 121.815 121.223 -0.055 0.000 2.131 86 L HA -0.068 4.273 4.340 0.001 0.000 0.210 86 L C 3.115 179.953 176.870 -0.053 0.000 1.092 86 L CA 1.293 56.146 54.840 0.022 0.000 0.759 86 L CB -0.577 41.577 42.059 0.158 0.000 0.903 86 L HN 0.171 nan 8.230 nan 0.000 0.435 87 T N -0.838 113.667 114.554 -0.083 0.000 2.737 87 T HA -0.067 4.283 4.350 0.001 0.000 0.265 87 T C 1.053 175.652 174.700 -0.167 0.000 1.038 87 T CA 0.527 62.543 62.100 -0.140 0.000 1.144 87 T CB -0.249 68.565 68.868 -0.090 0.000 0.866 87 T HN 0.265 nan 8.240 nan 0.000 0.434 91 S N 0.616 116.162 115.700 -0.257 0.000 2.356 91 S HA -0.023 4.447 4.470 0.001 0.000 0.223 91 S C 1.351 175.887 174.600 -0.106 0.000 1.032 91 S CA 2.241 60.349 58.200 -0.153 0.000 1.005 91 S CB -0.495 62.630 63.200 -0.125 0.000 0.867 91 S HN 0.657 nan 8.310 nan 0.000 0.449 95 Q N 0.573 120.332 119.800 -0.067 0.000 2.291 95 Q HA -0.089 4.251 4.340 0.001 0.000 0.205 95 Q C 0.777 176.601 176.000 -0.292 0.000 0.970 95 Q CA 1.258 56.955 55.803 -0.177 0.000 0.876 95 Q CB -0.115 28.487 28.738 -0.227 0.000 0.935 95 Q HN 0.373 nan 8.270 nan 0.000 0.455 96 H N -0.712 118.353 119.070 -0.008 0.000 2.542 96 H HA 0.249 4.806 4.556 0.001 0.000 0.283 96 H C 0.764 176.095 175.328 0.006 0.000 1.059 96 H CA 0.494 56.544 56.048 0.002 0.000 1.162 96 H CB 1.339 31.108 29.762 0.012 0.000 1.539 96 H HN 0.551 nan 8.280 nan 0.000 0.543 97 G N 1.349 110.190 108.800 0.068 0.000 2.143 97 G HA2 -0.290 3.670 3.960 0.001 0.000 0.249 97 G HA3 -0.290 3.670 3.960 0.001 0.000 0.249 97 G C 0.481 175.407 174.900 0.044 0.000 0.981 97 G CA 0.592 45.720 45.100 0.046 0.000 0.665 97 G HN 0.433 nan 8.290 nan 0.000 0.528 98 S N -0.219 115.513 115.700 0.052 0.000 2.564 98 S HA 0.607 5.077 4.470 0.001 0.000 0.278 98 S C 0.928 175.542 174.600 0.023 0.000 1.333 98 S CA -0.600 57.616 58.200 0.025 0.000 1.048 98 S CB 0.343 63.550 63.200 0.012 0.000 0.900 98 S HN 0.506 nan 8.310 nan 0.000 0.505 99 L N 3.490 124.722 121.223 0.016 0.000 2.426 99 L HA 0.454 4.794 4.340 0.001 0.000 0.271 99 L C 0.443 177.343 176.870 0.049 0.000 1.169 99 L CA -0.430 54.427 54.840 0.028 0.000 0.836 99 L CB 0.668 42.737 42.059 0.017 0.000 1.112 99 L HN 0.753 nan 8.230 nan 0.000 0.465 100 A N 5.607 128.485 122.820 0.096 0.000 2.310 100 A HA 0.676 4.996 4.320 0.001 0.000 0.304 100 A C -0.669 177.073 177.584 0.264 0.000 1.231 100 A CA -0.490 51.663 52.037 0.193 0.000 0.799 100 A CB 0.409 19.545 19.000 0.227 0.000 1.162 100 A HN 0.448 nan 8.150 nan 0.000 0.486 101 I N 3.371 124.037 120.570 0.159 0.000 2.378 101 I HA 0.388 4.558 4.170 0.001 0.000 0.291 101 I C -0.133 175.951 176.117 -0.054 0.000 0.992 101 I CA -0.539 60.794 61.300 0.055 0.000 1.154 101 I CB 1.439 39.484 38.000 0.075 0.000 1.315 101 I HN 0.685 nan 8.210 nan 0.000 0.448 102 I N 5.620 126.017 120.570 -0.289 0.000 2.331 102 I HA 0.230 4.400 4.170 0.001 0.000 0.292 102 I C 0.266 176.287 176.117 -0.160 0.000 0.998 102 I CA -0.408 60.645 61.300 -0.413 0.000 1.267 102 I CB 1.195 38.580 38.000 -1.025 0.000 1.386 102 I HN 0.658 nan 8.210 nan 0.000 0.476 103 Q N 7.750 127.497 119.800 -0.088 0.000 2.295 103 Q HA 0.361 4.702 4.340 0.001 0.000 0.259 103 Q C -1.565 174.419 176.000 -0.027 0.000 0.976 103 Q CA -0.531 55.255 55.803 -0.028 0.000 0.923 103 Q CB 0.930 29.653 28.738 -0.026 0.000 1.185 103 Q HN 0.665 nan 8.270 nan 0.000 0.410 104 L N 3.228 124.480 121.223 0.049 0.000 2.275 104 L HA 0.706 5.046 4.340 0.001 0.000 0.288 104 L C -0.305 176.650 176.870 0.141 0.000 1.046 104 L CA -0.681 54.212 54.840 0.088 0.000 0.805 104 L CB 1.353 43.534 42.059 0.203 0.000 1.193 104 L HN 0.663 nan 8.230 nan 0.000 0.426 105 A N 2.750 125.600 122.820 0.049 0.000 2.435 105 A HA 0.681 5.002 4.320 0.001 0.000 0.304 105 A C -1.433 176.274 177.584 0.204 0.000 1.064 105 A CA -0.459 51.650 52.037 0.120 0.000 0.727 105 A CB 1.545 20.533 19.000 -0.019 0.000 1.284 105 A HN 0.757 nan 8.150 nan 0.000 0.415 106 H N 1.857 121.051 119.070 0.208 0.000 3.018 106 H HA 0.567 5.123 4.556 0.001 0.000 0.334 106 H C 0.044 175.520 175.328 0.246 0.000 0.983 106 H CA 0.204 56.376 56.048 0.206 0.000 1.363 106 H CB 1.828 31.655 29.762 0.108 0.000 1.668 106 H HN 0.715 nan 8.280 nan 0.000 0.513 107 A N 3.607 126.595 122.820 0.280 0.000 2.278 107 A HA 0.342 4.662 4.320 0.001 0.000 0.212 107 A C 1.610 179.435 177.584 0.402 0.000 1.213 107 A CA 0.684 52.907 52.037 0.310 0.000 0.840 107 A CB -0.449 18.660 19.000 0.183 0.000 0.866 107 A HN 1.097 nan 8.150 nan 0.000 0.489 108 G N 1.340 110.486 108.800 0.577 0.000 2.634 108 G HA2 -0.466 3.494 3.960 0.001 0.000 0.309 108 G HA3 -0.466 3.494 3.960 0.001 0.000 0.309 108 G C 1.111 176.156 174.900 0.242 0.000 1.265 108 G CA 1.291 46.663 45.100 0.453 0.000 0.998 108 G HN 1.177 nan 8.290 nan 0.000 0.551 109 R N 0.020 120.550 120.500 0.050 0.000 2.280 109 R HA 0.270 4.610 4.340 0.001 0.000 0.207 109 R C 1.823 177.918 176.300 -0.342 0.000 1.043 109 R CA 1.976 57.962 56.100 -0.189 0.000 1.006 109 R CB -0.298 29.796 30.300 -0.342 0.000 0.885 109 R HN 0.390 nan 8.270 nan 0.000 0.467 110 F N 1.171 121.141 119.950 0.034 0.000 2.692 110 F HA 0.269 4.797 4.527 0.001 0.000 0.303 110 F C 0.249 175.988 175.800 -0.102 0.000 1.114 110 F CA -0.298 57.678 58.000 -0.040 0.000 1.361 110 F CB 0.581 39.558 39.000 -0.039 0.000 1.063 110 F HN -0.120 nan 8.300 nan 0.000 0.550 111 S N 1.282 116.991 115.700 0.015 0.000 3.517 111 S HA -0.037 4.434 4.470 0.001 0.000 0.284 111 S C 1.658 176.152 174.600 -0.177 0.000 1.260 111 S CA -0.242 57.898 58.200 -0.100 0.000 0.975 111 S CB -0.548 62.606 63.200 -0.076 0.000 1.540 111 S HN 0.429 nan 8.310 nan 0.000 0.506 112 N N 2.303 120.872 118.700 -0.219 0.000 2.104 112 N HA -0.211 4.529 4.740 0.001 0.000 0.190 112 N C 1.816 177.169 175.510 -0.262 0.000 1.024 112 N CA 1.232 54.138 53.050 -0.241 0.000 0.853 112 N CB 0.032 38.364 38.487 -0.258 0.000 1.008 112 N HN 0.434 nan 8.380 nan 0.000 0.424 113 Q N 0.764 120.383 119.800 -0.302 0.000 2.119 113 Q HA 0.055 4.395 4.340 0.001 0.000 0.201 113 Q C 1.814 177.631 176.000 -0.304 0.000 0.972 113 Q CA 1.637 57.253 55.803 -0.312 0.000 0.847 113 Q CB -0.473 28.058 28.738 -0.346 0.000 0.903 113 Q HN 0.433 nan 8.270 nan 0.000 0.433 114 A N -0.035 122.654 122.820 -0.218 0.000 1.930 114 A HA -0.123 4.198 4.320 0.001 0.000 0.217 114 A C 2.076 179.645 177.584 -0.025 0.000 1.175 114 A CA 1.286 53.296 52.037 -0.044 0.000 0.627 114 A CB -0.667 18.420 19.000 0.146 0.000 0.815 114 A HN 0.453 nan 8.150 nan 0.000 0.443 115 I N -0.237 120.254 120.570 -0.131 0.000 2.163 115 I HA -0.290 3.880 4.170 0.001 0.000 0.243 115 I C 2.364 178.374 176.117 -0.179 0.000 1.085 115 I CA 1.316 62.496 61.300 -0.200 0.000 1.347 115 I CB -0.392 37.353 38.000 -0.424 0.000 1.044 115 I HN 0.297 nan 8.210 nan 0.000 0.408 116 L N 0.313 121.402 121.223 -0.224 0.000 2.056 116 L HA -0.193 4.147 4.340 0.001 0.000 0.207 116 L C 2.243 178.944 176.870 -0.281 0.000 1.078 116 L CA 1.206 55.916 54.840 -0.217 0.000 0.749 116 L CB -0.785 41.144 42.059 -0.217 0.000 0.901 116 L HN 0.312 nan 8.230 nan 0.000 0.433 117 N N -0.314 118.105 118.700 -0.468 0.000 2.244 117 N HA -0.107 4.633 4.740 0.001 0.000 0.183 117 N C 1.305 176.373 175.510 -0.736 0.000 1.016 117 N CA 1.429 53.995 53.050 -0.806 0.000 0.866 117 N CB -0.001 37.585 38.487 -1.503 0.000 0.980 117 N HN 0.281 nan 8.380 nan 0.000 0.430 118 F N -2.171 117.733 119.950 -0.078 0.000 2.834 118 F HA 0.371 4.898 4.527 0.001 0.000 0.332 118 F C 1.612 177.425 175.800 0.022 0.000 1.056 118 F CA 0.100 58.094 58.000 -0.011 0.000 1.178 118 F CB -0.074 38.957 39.000 0.052 0.000 1.037 118 F HN -0.008 nan 8.300 nan 0.000 0.580 119 G N 1.589 110.469 108.800 0.132 0.000 2.155 119 G HA2 -0.302 3.659 3.960 0.001 0.000 0.257 119 G HA3 -0.302 3.659 3.960 0.001 0.000 0.257 119 G C 0.163 175.141 174.900 0.129 0.000 0.983 119 G CA 0.701 45.862 45.100 0.101 0.000 0.676 119 G HN 0.544 nan 8.290 nan 0.000 0.528 120 K N -1.640 118.859 120.400 0.166 0.000 2.546 120 K HA 0.764 5.085 4.320 0.001 0.000 0.264 120 K C -0.450 176.201 176.600 0.084 0.000 0.937 120 K CA -0.520 55.808 56.287 0.068 0.000 0.833 120 K CB 2.603 35.074 32.500 -0.049 0.000 1.378 120 K HN 0.926 nan 8.250 nan 0.000 0.432 121 V N -1.612 118.259 119.914 -0.072 0.000 3.156 121 V HA 0.645 4.765 4.120 0.001 0.000 0.310 121 V C -1.418 174.498 176.094 -0.297 0.000 1.234 121 V CA -1.078 61.200 62.300 -0.037 0.000 1.065 121 V CB 1.211 33.069 31.823 0.058 0.000 1.088 121 V HN 0.818 nan 8.190 nan 0.000 0.451 122 Y N -0.510 119.804 120.300 0.024 0.000 2.485 122 Y HA 0.933 5.483 4.550 0.001 0.000 0.345 122 Y C 0.675 176.596 175.900 0.035 0.000 0.998 122 Y CA 0.325 58.418 58.100 -0.011 0.000 1.059 122 Y CB 2.545 40.986 38.460 -0.032 0.000 1.234 122 Y HN 1.205 nan 8.280 nan 0.000 0.461 123 G N 0.875 109.769 108.800 0.157 0.000 2.619 123 G HA2 0.343 4.304 3.960 0.001 0.000 0.305 123 G HA3 0.343 4.304 3.960 0.001 0.000 0.305 123 G C -2.612 172.254 174.900 -0.056 0.000 1.330 123 G CA -1.177 43.970 45.100 0.079 0.000 0.789 123 G HN 0.272 nan 8.290 nan 0.000 0.487 124 P HA 0.106 nan 4.420 nan 0.000 0.219 124 P C 0.568 177.678 177.300 -0.317 0.000 1.150 124 P CA 0.795 63.441 63.100 -0.756 0.000 0.814 124 P CB 0.418 31.378 31.700 -1.233 0.000 0.787 125 S N -0.081 115.493 115.700 -0.210 0.000 2.549 125 S HA 0.527 4.998 4.470 0.001 0.000 0.280 125 S C -2.580 171.954 174.600 -0.110 0.000 1.109 125 S CA -1.098 57.022 58.200 -0.134 0.000 0.905 125 S CB 2.180 65.311 63.200 -0.114 0.000 1.081 125 S HN 0.012 nan 8.310 nan 0.000 0.477 129 L N 2.465 123.273 121.223 -0.692 0.000 2.327 129 L HA 0.632 4.973 4.340 0.001 0.000 0.258 129 L C 0.446 176.876 176.870 -0.734 0.000 1.024 129 L CA -1.080 53.293 54.840 -0.778 0.000 0.825 129 L CB 2.139 43.783 42.059 -0.692 0.000 1.386 129 L HN 0.750 nan 8.230 nan 0.000 0.417 130 H N -1.279 117.721 119.070 -0.116 0.000 3.017 130 H HA 0.276 4.832 4.556 0.001 0.000 0.255 130 H C -0.243 175.109 175.328 0.040 0.000 0.990 130 H CA -0.053 55.977 56.048 -0.030 0.000 1.205 130 H CB 1.016 30.761 29.762 -0.030 0.000 1.460 130 H HN 0.401 nan 8.280 nan 0.000 0.478 131 S N 3.263 119.052 115.700 0.147 0.000 2.472 131 S HA 0.211 4.681 4.470 0.001 0.000 0.303 131 S C -1.550 173.145 174.600 0.158 0.000 1.099 131 S CA -1.135 57.143 58.200 0.130 0.000 1.077 131 S CB 2.665 65.923 63.200 0.096 0.000 1.031 131 S HN 0.111 nan 8.310 nan 0.000 0.487 132 P HA 0.101 nan 4.420 nan 0.000 0.225 132 P C 0.265 177.590 177.300 0.043 0.000 1.156 132 P CA 0.643 63.759 63.100 0.026 0.000 0.787 132 P CB -0.081 31.598 31.700 -0.036 0.000 0.802 133 I N -5.075 115.541 120.570 0.076 0.000 3.239 133 I HA 0.496 4.666 4.170 0.001 0.000 0.314 133 I C -0.649 175.577 176.117 0.181 0.000 1.126 133 I CA -1.633 59.721 61.300 0.090 0.000 0.973 133 I CB 1.485 39.505 38.000 0.033 0.000 1.252 133 I HN -0.447 nan 8.210 nan 0.000 0.463 134 E N 2.581 122.857 120.200 0.126 0.000 2.415 134 E HA 0.169 4.519 4.350 0.001 0.000 0.260 134 E C -1.020 175.654 176.600 0.124 0.000 1.016 134 E CA 0.539 57.000 56.400 0.101 0.000 0.924 134 E CB -0.195 29.553 29.700 0.080 0.000 0.961 134 E HN 0.803 nan 8.360 nan 0.000 0.459 135 H N -1.848 117.184 119.070 -0.064 0.000 3.008 135 H HA 0.663 5.219 4.556 0.001 0.000 0.354 135 H C -0.783 174.479 175.328 -0.110 0.000 1.252 135 H CA -1.268 54.736 56.048 -0.074 0.000 1.117 135 H CB 0.929 30.649 29.762 -0.069 0.000 1.857 135 H HN 0.168 nan 8.280 nan 0.000 0.547 136 V N -0.060 119.814 119.914 -0.067 0.000 2.667 136 V HA 0.704 4.824 4.120 0.001 0.000 0.308 136 V C -0.580 175.452 176.094 -0.103 0.000 1.048 136 V CA -1.027 61.179 62.300 -0.157 0.000 0.928 136 V CB 1.544 33.288 31.823 -0.132 0.000 1.004 136 V HN 0.658 nan 8.190 nan 0.000 0.444 137 V N 5.516 125.336 119.914 -0.156 0.000 2.350 137 V HA 0.457 4.577 4.120 0.001 0.000 0.276 137 V C 0.118 176.101 176.094 -0.184 0.000 1.028 137 V CA -0.251 61.962 62.300 -0.145 0.000 0.860 137 V CB 1.006 32.750 31.823 -0.132 0.000 0.990 137 V HN 0.779 nan 8.190 nan 0.000 0.453 138 I N 4.449 124.854 120.570 -0.274 0.000 2.342 138 I HA 0.533 4.703 4.170 0.001 0.000 0.291 138 I C 0.995 177.049 176.117 -0.105 0.000 1.010 138 I CA -0.030 61.115 61.300 -0.258 0.000 1.308 138 I CB 1.420 39.120 38.000 -0.500 0.000 1.400 138 I HN 0.711 nan 8.210 nan 0.000 0.488 142 H N 0.613 119.664 119.070 -0.032 0.000 2.387 142 H HA 0.030 4.586 4.556 0.001 0.000 0.299 142 H C 1.775 177.076 175.328 -0.045 0.000 1.090 142 H CA 1.968 57.996 56.048 -0.034 0.000 1.332 142 H CB -0.098 29.733 29.762 0.116 0.000 1.386 142 H HN 0.734 nan 8.280 nan 0.000 0.516 143 E N 0.572 120.797 120.200 0.041 0.000 2.077 143 E HA -0.193 4.158 4.350 0.001 0.000 0.193 143 E C 2.083 178.642 176.600 -0.068 0.000 0.989 143 E CA 1.090 57.489 56.400 -0.001 0.000 0.800 143 E CB 0.078 29.776 29.700 -0.004 0.000 0.746 143 E HN 0.190 nan 8.360 nan 0.000 0.452 144 K N 1.314 121.639 120.400 -0.125 0.000 2.057 144 K HA -0.100 4.220 4.320 0.001 0.000 0.206 144 K C 1.769 178.243 176.600 -0.211 0.000 1.050 144 K CA 1.145 57.306 56.287 -0.210 0.000 0.935 144 K CB -0.334 31.992 32.500 -0.289 0.000 0.715 144 K HN 0.075 nan 8.250 nan 0.000 0.439 145 I N 1.108 121.549 120.570 -0.215 0.000 2.163 145 I HA -0.327 3.844 4.170 0.001 0.000 0.243 145 I C 1.658 177.683 176.117 -0.154 0.000 1.085 145 I CA 1.304 62.443 61.300 -0.269 0.000 1.347 145 I CB -0.435 37.280 38.000 -0.475 0.000 1.044 145 I HN 0.245 nan 8.210 nan 0.000 0.408 146 N N 0.561 119.213 118.700 -0.079 0.000 2.166 146 N HA -0.161 4.579 4.740 0.001 0.000 0.186 146 N C 2.048 177.543 175.510 -0.026 0.000 1.019 146 N CA 1.808 54.845 53.050 -0.022 0.000 0.856 146 N CB -0.459 38.036 38.487 0.013 0.000 0.993 146 N HN 0.439 nan 8.380 nan 0.000 0.426 147 S N 0.493 116.160 115.700 -0.055 0.000 2.383 147 S HA -0.000 4.470 4.470 0.001 0.000 0.227 147 S C 1.967 176.543 174.600 -0.040 0.000 1.026 147 S CA 0.416 58.588 58.200 -0.047 0.000 0.981 147 S CB -0.279 62.877 63.200 -0.073 0.000 0.818 147 S HN 0.091 nan 8.310 nan 0.000 0.472 148 I N 2.186 122.713 120.570 -0.073 0.000 2.226 148 I HA -0.094 4.076 4.170 0.001 0.000 0.245 148 I C 2.453 178.625 176.117 0.091 0.000 1.100 148 I CA 1.110 62.384 61.300 -0.044 0.000 1.374 148 I CB -1.102 36.816 38.000 -0.137 0.000 1.057 148 I HN 0.333 nan 8.210 nan 0.000 0.413 149 I N 0.403 121.018 120.570 0.074 0.000 2.208 149 I HA -0.341 3.830 4.170 0.001 0.000 0.245 149 I C 2.652 178.844 176.117 0.126 0.000 1.097 149 I CA 1.318 62.692 61.300 0.124 0.000 1.363 149 I CB -0.397 37.630 38.000 0.045 0.000 1.051 149 I HN 0.236 nan 8.210 nan 0.000 0.413 150 Q N 1.011 120.852 119.800 0.067 0.000 2.124 150 Q HA -0.239 4.101 4.340 0.001 0.000 0.202 150 Q C 2.104 178.144 176.000 0.065 0.000 0.977 150 Q CA 1.744 57.581 55.803 0.056 0.000 0.850 150 Q CB -0.174 28.582 28.738 0.030 0.000 0.901 150 Q HN 0.495 nan 8.270 nan 0.000 0.429 151 Q N -1.563 118.267 119.800 0.049 0.000 2.119 151 Q HA -0.152 4.188 4.340 0.001 0.000 0.201 151 Q C 1.637 177.645 176.000 0.014 0.000 0.972 151 Q CA 1.383 57.195 55.803 0.016 0.000 0.847 151 Q CB -0.123 28.602 28.738 -0.022 0.000 0.903 151 Q HN 0.469 nan 8.270 nan 0.000 0.433 152 Y N 0.531 120.861 120.300 0.050 0.000 2.242 152 Y HA -0.165 4.385 4.550 0.001 0.000 0.291 152 Y C 2.272 178.200 175.900 0.046 0.000 1.137 152 Y CA 1.199 59.332 58.100 0.054 0.000 1.181 152 Y CB 0.027 38.513 38.460 0.043 0.000 0.989 152 Y HN 0.005 nan 8.280 nan 0.000 0.527 153 R N -0.006 120.607 120.500 0.190 0.000 2.083 153 R HA -0.175 4.165 4.340 0.001 0.000 0.237 153 R C 1.698 178.048 176.300 0.084 0.000 1.137 153 R CA 1.709 57.876 56.100 0.111 0.000 0.951 153 R CB -0.422 29.922 30.300 0.073 0.000 0.851 153 R HN 0.344 nan 8.270 nan 0.000 0.434 154 D N 0.503 120.947 120.400 0.073 0.000 2.117 154 D HA -0.130 4.510 4.640 0.001 0.000 0.197 154 D C 1.797 178.134 176.300 0.061 0.000 0.987 154 D CA 1.563 55.597 54.000 0.056 0.000 0.829 154 D CB -0.271 40.560 40.800 0.052 0.000 0.961 154 D HN 0.256 nan 8.370 nan 0.000 0.460 155 A N 0.349 123.210 122.820 0.069 0.000 1.930 155 A HA -0.127 4.194 4.320 0.001 0.000 0.217 155 A C 2.353 179.993 177.584 0.093 0.000 1.175 155 A CA 1.847 53.925 52.037 0.069 0.000 0.627 155 A CB -0.808 18.220 19.000 0.045 0.000 0.815 155 A HN 0.193 nan 8.150 nan 0.000 0.443 156 T N 0.210 114.835 114.554 0.117 0.000 2.708 156 T HA -0.156 4.194 4.350 0.001 0.000 0.266 156 T C 1.831 176.567 174.700 0.061 0.000 1.037 156 T CA 1.611 63.787 62.100 0.128 0.000 1.146 156 T CB -0.372 68.575 68.868 0.131 0.000 0.865 156 T HN 0.329 nan 8.240 nan 0.000 0.435 157 L N 1.282 122.523 121.223 0.031 0.000 2.083 157 L HA -0.017 4.324 4.340 0.001 0.000 0.209 157 L C 2.429 179.308 176.870 0.015 0.000 1.083 157 L CA 1.652 56.487 54.840 -0.009 0.000 0.752 157 L CB -0.430 41.628 42.059 -0.002 0.000 0.899 157 L HN 0.091 nan 8.230 nan 0.000 0.433 158 R N -0.502 120.027 120.500 0.048 0.000 2.081 158 R HA -0.100 4.240 4.340 0.001 0.000 0.235 158 R C 2.265 178.641 176.300 0.128 0.000 1.131 158 R CA 1.270 57.410 56.100 0.067 0.000 0.960 158 R CB -0.765 29.571 30.300 0.059 0.000 0.856 158 R HN 0.510 nan 8.270 nan 0.000 0.436 159 A N 1.403 124.320 122.820 0.161 0.000 1.908 159 A HA -0.160 4.160 4.320 0.001 0.000 0.218 159 A C 2.172 179.985 177.584 0.382 0.000 1.181 159 A CA 1.275 53.496 52.037 0.306 0.000 0.627 159 A CB -0.494 18.651 19.000 0.242 0.000 0.818 159 A HN 0.186 nan 8.150 nan 0.000 0.445 160 I N -0.633 120.014 120.570 0.129 0.000 2.142 160 I HA -0.277 3.893 4.170 0.001 0.000 0.240 160 I C 2.461 178.590 176.117 0.021 0.000 1.078 160 I CA 1.715 62.960 61.300 -0.091 0.000 1.343 160 I CB -0.248 37.534 38.000 -0.364 0.000 1.046 160 I HN 0.275 nan 8.210 nan 0.000 0.405 161 K N 0.703 121.117 120.400 0.024 0.000 2.147 161 K HA -0.108 4.212 4.320 0.001 0.000 0.205 161 K C 2.020 178.641 176.600 0.035 0.000 1.049 161 K CA 1.354 57.651 56.287 0.017 0.000 0.936 161 K CB -0.209 32.297 32.500 0.010 0.000 0.722 161 K HN 0.317 nan 8.250 nan 0.000 0.446 162 A N 0.384 123.260 122.820 0.094 0.000 2.168 162 A HA 0.105 4.425 4.320 0.001 0.000 0.215 162 A C 1.436 178.973 177.584 -0.079 0.000 1.152 162 A CA 1.007 53.070 52.037 0.043 0.000 0.716 162 A CB -0.388 18.721 19.000 0.180 0.000 0.794 162 A HN 0.422 nan 8.150 nan 0.000 0.465 163 G N -2.022 106.791 108.800 0.023 0.000 2.132 163 G HA2 -0.238 3.722 3.960 0.001 0.000 0.234 163 G HA3 -0.238 3.722 3.960 0.001 0.000 0.234 163 G C 0.006 174.892 174.900 -0.023 0.000 0.989 163 G CA 0.005 45.102 45.100 -0.006 0.000 0.676 163 G HN 0.296 nan 8.290 nan 0.000 0.522 164 F N 0.668 120.724 119.950 0.177 0.000 2.539 164 F HA 0.276 4.803 4.527 0.000 0.000 0.340 164 F C 1.637 177.557 175.800 0.199 0.000 1.185 164 F CA 0.466 58.569 58.000 0.171 0.000 1.333 164 F CB 0.493 39.596 39.000 0.172 0.000 1.152 164 F HN -0.011 nan 8.300 nan 0.000 0.602 165 D N 0.420 120.961 120.400 0.235 0.000 2.347 165 D HA 0.189 4.829 4.640 0.001 0.000 0.213 165 D C 0.806 176.841 176.300 -0.443 0.000 0.985 165 D CA 0.810 54.828 54.000 0.031 0.000 0.879 165 D CB 0.329 41.148 40.800 0.032 0.000 0.919 165 D HN 0.609 nan 8.370 nan 0.000 0.526 166 G N -0.360 108.063 108.800 -0.629 0.000 2.349 166 G HA2 0.418 4.378 3.960 0.001 0.000 0.294 166 G HA3 0.418 4.378 3.960 0.001 0.000 0.294 166 G C -1.444 173.167 174.900 -0.481 0.000 1.380 166 G CA -0.323 44.069 45.100 -1.180 0.000 0.811 166 G HN 0.055 nan 8.290 nan 0.000 0.519 167 V N -2.538 117.209 119.914 -0.279 0.000 2.864 167 V HA 0.914 5.035 4.120 0.001 0.000 0.314 167 V C -0.505 175.581 176.094 -0.014 0.000 1.073 167 V CA -0.941 61.346 62.300 -0.021 0.000 0.956 167 V CB 1.943 33.856 31.823 0.150 0.000 1.023 167 V HN 1.002 nan 8.190 nan 0.000 0.435 168 E N 2.831 123.046 120.200 0.026 0.000 2.176 168 E HA 0.486 4.837 4.350 0.001 0.000 0.267 168 E C -1.418 175.229 176.600 0.077 0.000 0.893 168 E CA -0.908 55.520 56.400 0.047 0.000 0.761 168 E CB 1.740 31.510 29.700 0.116 0.000 1.133 168 E HN 0.716 nan 8.360 nan 0.000 0.409 169 I N 3.470 124.096 120.570 0.095 0.000 2.312 169 I HA 0.120 4.291 4.170 0.001 0.000 0.291 169 I C 0.427 176.572 176.117 0.047 0.000 1.031 169 I CA -0.187 61.185 61.300 0.121 0.000 1.293 169 I CB 0.624 38.691 38.000 0.113 0.000 1.403 169 I HN 0.356 nan 8.210 nan 0.000 0.484 170 S N 6.907 122.636 115.700 0.048 0.000 2.499 170 S HA 0.568 5.038 4.470 0.001 0.000 0.279 170 S C 0.501 175.082 174.600 -0.033 0.000 1.219 170 S CA -0.614 57.563 58.200 -0.039 0.000 1.062 170 S CB 0.508 63.717 63.200 0.016 0.000 0.978 170 S HN 0.541 nan 8.310 nan 0.000 0.489 171 I N 2.435 122.906 120.570 -0.165 0.000 3.707 171 I HA 0.609 4.780 4.170 0.001 0.000 0.330 171 I C 0.478 176.569 176.117 -0.042 0.000 1.572 171 I CA -0.824 60.432 61.300 -0.074 0.000 1.104 171 I CB 0.130 38.067 38.000 -0.105 0.000 1.240 171 I HN 0.528 nan 8.210 nan 0.000 0.475 172 A N 1.018 123.811 122.820 -0.044 0.000 2.346 172 A HA 0.193 4.513 4.320 0.001 0.000 0.255 172 A C 0.417 178.017 177.584 0.026 0.000 1.113 172 A CA -0.133 51.895 52.037 -0.016 0.000 0.798 172 A CB 0.135 19.123 19.000 -0.020 0.000 1.073 172 A HN 0.639 nan 8.150 nan 0.000 0.502 173 Q N -0.252 119.557 119.800 0.015 0.000 2.304 173 Q HA 0.044 4.384 4.340 0.001 0.000 0.315 173 Q C 0.063 175.966 176.000 -0.161 0.000 1.075 173 Q CA 0.966 56.752 55.803 -0.030 0.000 0.988 173 Q CB 0.015 28.722 28.738 -0.051 0.000 1.146 173 Q HN 0.694 nan 8.270 nan 0.000 0.383 174 R N 0.737 121.099 120.500 -0.231 0.000 3.908 174 R HA -0.177 4.163 4.340 0.001 0.000 0.381 174 R C -0.768 175.547 176.300 0.026 0.000 1.135 174 R CA 0.269 56.109 56.100 -0.433 0.000 0.990 174 R CB -1.314 28.485 30.300 -0.835 0.000 1.557 174 R HN 0.510 nan 8.270 nan 0.000 0.535 175 L N 0.806 122.108 121.223 0.131 0.000 2.334 175 L HA 0.173 4.513 4.340 0.001 0.000 0.275 175 L C 1.826 178.887 176.870 0.318 0.000 1.036 175 L CA -0.202 54.778 54.840 0.233 0.000 0.807 175 L CB 1.140 43.306 42.059 0.179 0.000 1.231 175 L HN 0.008 nan 8.230 nan 0.000 0.438 176 L N 3.208 124.654 121.223 0.370 0.000 1.997 176 L HA -0.227 4.113 4.340 0.001 0.000 0.216 176 L C 2.126 179.216 176.870 0.367 0.000 1.074 176 L CA 2.077 57.138 54.840 0.368 0.000 0.763 176 L CB -0.315 41.895 42.059 0.252 0.000 0.890 176 L HN 0.654 nan 8.230 nan 0.000 0.434 177 I N -0.810 119.917 120.570 0.263 0.000 2.264 177 I HA -0.303 3.868 4.170 0.001 0.000 0.248 177 I C 2.608 178.895 176.117 0.283 0.000 1.111 177 I CA 1.452 62.876 61.300 0.207 0.000 1.382 177 I CB -0.562 37.495 38.000 0.095 0.000 1.060 177 I HN 0.513 nan 8.210 nan 0.000 0.418 178 Q N 0.867 120.821 119.800 0.258 0.000 2.124 178 Q HA -0.230 4.110 4.340 0.001 0.000 0.202 178 Q C 2.278 178.498 176.000 0.367 0.000 0.977 178 Q CA 2.525 58.497 55.803 0.282 0.000 0.850 178 Q CB -0.222 28.662 28.738 0.244 0.000 0.901 178 Q HN 0.640 nan 8.270 nan 0.000 0.429 179 T N -2.180 112.598 114.554 0.374 0.000 2.915 179 T HA -0.071 4.279 4.350 0.001 0.000 0.269 179 T C 1.588 176.433 174.700 0.242 0.000 1.071 179 T CA 0.804 63.096 62.100 0.321 0.000 1.132 179 T CB -0.465 68.584 68.868 0.301 0.000 0.878 179 T HN 0.148 nan 8.240 nan 0.000 0.479 180 F N 0.071 120.139 119.950 0.197 0.000 2.293 180 F HA 0.275 4.802 4.527 0.000 0.000 0.297 180 F C 1.857 177.793 175.800 0.227 0.000 1.089 180 F CA -0.073 58.040 58.000 0.188 0.000 1.377 180 F CB -0.507 38.602 39.000 0.180 0.000 1.051 180 F HN 0.154 nan 8.300 nan 0.000 0.511 181 F N 0.033 120.119 119.950 0.226 0.000 2.367 181 F HA 0.095 4.622 4.527 0.001 0.000 0.298 181 F C 1.601 177.451 175.800 0.083 0.000 1.094 181 F CA 0.176 58.224 58.000 0.081 0.000 1.409 181 F CB -0.419 38.515 39.000 -0.110 0.000 1.064 181 F HN -0.242 nan 8.300 nan 0.000 0.528 182 S N -0.217 115.598 115.700 0.192 0.000 2.523 182 S HA 0.131 4.602 4.470 0.001 0.000 0.275 182 S C 1.370 175.984 174.600 0.023 0.000 1.281 182 S CA 0.130 58.423 58.200 0.156 0.000 1.050 182 S CB 0.780 64.138 63.200 0.263 0.000 0.937 182 S HN 0.431 nan 8.310 nan 0.000 0.492 183 T N 3.319 117.822 114.554 -0.085 0.000 3.085 183 T HA 0.044 4.395 4.350 0.001 0.000 0.263 183 T C 1.270 176.025 174.700 0.092 0.000 1.127 183 T CA 0.426 62.505 62.100 -0.034 0.000 1.103 183 T CB -0.408 68.420 68.868 -0.067 0.000 0.921 183 T HN 0.559 nan 8.240 nan 0.000 0.510 184 F N 3.101 123.081 119.950 0.050 0.000 2.146 184 F HA 0.051 4.578 4.527 0.001 0.000 0.298 184 F C 2.899 178.717 175.800 0.031 0.000 1.096 184 F CA 0.667 58.691 58.000 0.040 0.000 1.275 184 F CB -0.947 38.085 39.000 0.053 0.000 1.008 184 F HN 0.382 nan 8.300 nan 0.000 0.480 185 S N -1.759 114.080 115.700 0.232 0.000 2.483 185 S HA 0.065 4.535 4.470 0.001 0.000 0.221 185 S C 0.790 175.394 174.600 0.007 0.000 1.030 185 S CA -0.114 58.157 58.200 0.118 0.000 0.925 185 S CB -0.364 62.926 63.200 0.150 0.000 0.795 185 S HN 0.202 nan 8.310 nan 0.000 0.511 186 N N 2.214 120.912 118.700 -0.002 0.000 2.437 186 N HA 0.242 4.982 4.740 0.001 0.000 0.243 186 N C 0.013 175.503 175.510 -0.034 0.000 1.041 186 N CA -0.283 52.715 53.050 -0.087 0.000 0.940 186 N CB 0.437 38.882 38.487 -0.071 0.000 1.133 186 N HN 0.129 nan 8.380 nan 0.000 0.506 187 R N 2.667 123.139 120.500 -0.048 0.000 2.507 187 R HA 0.206 4.547 4.340 0.001 0.000 0.298 187 R C 0.102 176.395 176.300 -0.013 0.000 0.999 187 R CA -0.257 55.833 56.100 -0.016 0.000 1.082 187 R CB 0.146 30.438 30.300 -0.014 0.000 1.246 187 R HN 0.430 nan 8.270 nan 0.000 0.553 188 R N 0.705 121.193 120.500 -0.020 0.000 2.694 188 R HA 0.062 4.403 4.340 0.001 0.000 0.268 188 R C 1.025 177.355 176.300 0.049 0.000 1.061 188 R CA 0.660 56.768 56.100 0.015 0.000 1.133 188 R CB 0.414 30.735 30.300 0.035 0.000 1.020 188 R HN 0.044 nan 8.270 nan 0.000 0.475 189 T N -3.435 111.160 114.554 0.068 0.000 3.084 189 T HA 0.037 4.388 4.350 0.001 0.000 0.270 189 T C 0.177 174.947 174.700 0.116 0.000 1.008 189 T CA -0.520 61.626 62.100 0.077 0.000 0.900 189 T CB -0.173 68.731 68.868 0.060 0.000 1.084 189 T HN 0.644 nan 8.240 nan 0.000 0.538 190 D N 1.100 121.597 120.400 0.162 0.000 2.507 190 D HA 0.033 4.673 4.640 0.001 0.000 0.280 190 D C 1.371 177.795 176.300 0.207 0.000 1.219 190 D CA -0.583 53.564 54.000 0.244 0.000 1.085 190 D CB 0.034 41.059 40.800 0.375 0.000 1.134 190 D HN 0.283 nan 8.370 nan 0.000 0.583 191 H N -1.848 117.269 119.070 0.078 0.000 2.561 191 H HA -0.054 4.502 4.556 0.001 0.000 0.278 191 H C 0.291 175.514 175.328 -0.176 0.000 1.014 191 H CA 0.582 56.580 56.048 -0.084 0.000 1.211 191 H CB -0.766 28.873 29.762 -0.203 0.000 1.365 191 H HN 0.379 nan 8.280 nan 0.000 0.594 192 Y N 1.300 121.548 120.300 -0.087 0.000 2.571 192 Y HA 0.386 4.936 4.550 0.001 0.000 0.275 192 Y C 1.638 177.636 175.900 0.163 0.000 1.179 192 Y CA -0.125 58.027 58.100 0.086 0.000 1.242 192 Y CB 0.620 39.187 38.460 0.178 0.000 1.126 192 Y HN 0.280 nan 8.280 nan 0.000 0.524 193 G N -0.387 108.528 108.800 0.190 0.000 2.532 193 G HA2 0.421 4.382 3.960 0.001 0.000 0.291 193 G HA3 0.421 4.382 3.960 0.001 0.000 0.291 193 G C 0.782 175.738 174.900 0.094 0.000 1.349 193 G CA -0.093 45.085 45.100 0.130 0.000 1.038 193 G HN 0.228 nan 8.290 nan 0.000 0.518 194 A N -1.301 121.553 122.820 0.057 0.000 2.208 194 A HA 0.133 4.453 4.320 0.001 0.000 0.209 194 A C 1.674 179.276 177.584 0.030 0.000 1.161 194 A CA 1.386 53.444 52.037 0.033 0.000 0.782 194 A CB -0.278 18.734 19.000 0.020 0.000 0.816 194 A HN 0.588 nan 8.150 nan 0.000 0.477 195 D N 0.043 120.468 120.400 0.042 0.000 2.263 195 D HA -0.041 4.600 4.640 0.001 0.000 0.208 195 D C 0.823 177.146 176.300 0.037 0.000 0.971 195 D CA 1.486 55.508 54.000 0.037 0.000 0.867 195 D CB 0.105 40.929 40.800 0.040 0.000 0.929 195 D HN 0.514 nan 8.370 nan 0.000 0.492 196 S N -1.885 113.843 115.700 0.046 0.000 2.570 196 S HA 0.206 4.677 4.470 0.001 0.000 0.270 196 S C 0.251 174.903 174.600 0.086 0.000 1.149 196 S CA -0.929 57.307 58.200 0.060 0.000 0.837 196 S CB 1.115 64.348 63.200 0.055 0.000 1.124 196 S HN -0.036 nan 8.310 nan 0.000 0.465 197 L N 1.985 123.290 121.223 0.136 0.000 2.093 197 L HA 0.166 4.506 4.340 0.001 0.000 0.208 197 L C 2.301 179.383 176.870 0.353 0.000 1.085 197 L CA 1.852 56.827 54.840 0.226 0.000 0.755 197 L CB -0.819 41.401 42.059 0.269 0.000 0.904 197 L HN 0.880 nan 8.230 nan 0.000 0.435 198 K N -0.683 119.851 120.400 0.224 0.000 2.057 198 K HA -0.152 4.169 4.320 0.001 0.000 0.207 198 K C 1.860 178.457 176.600 -0.005 0.000 1.049 198 K CA 1.504 57.766 56.287 -0.042 0.000 0.931 198 K CB -0.282 32.092 32.500 -0.210 0.000 0.714 198 K HN 0.328 nan 8.250 nan 0.000 0.440 199 N N 0.927 119.646 118.700 0.031 0.000 2.142 199 N HA -0.104 4.636 4.740 0.001 0.000 0.186 199 N C 1.641 177.228 175.510 0.128 0.000 1.023 199 N CA 1.159 54.225 53.050 0.026 0.000 0.852 199 N CB -0.106 38.405 38.487 0.041 0.000 0.998 199 N HN 0.149 nan 8.380 nan 0.000 0.424 200 R N 0.299 120.908 120.500 0.182 0.000 2.115 200 R HA 0.099 4.439 4.340 0.001 0.000 0.230 200 R C 1.882 178.457 176.300 0.458 0.000 1.111 200 R CA 1.201 57.464 56.100 0.272 0.000 0.976 200 R CB -0.170 30.181 30.300 0.085 0.000 0.870 200 R HN 0.164 nan 8.270 nan 0.000 0.445 201 A N 0.659 123.747 122.820 0.446 0.000 2.169 201 A HA -0.046 4.274 4.320 0.001 0.000 0.212 201 A C 1.968 179.656 177.584 0.173 0.000 1.153 201 A CA 0.405 52.680 52.037 0.397 0.000 0.756 201 A CB -0.292 19.005 19.000 0.494 0.000 0.813 201 A HN 0.184 nan 8.150 nan 0.000 0.471 202 R N -0.563 120.001 120.500 0.107 0.000 2.083 202 R HA -0.174 4.166 4.340 0.001 0.000 0.237 202 R C 1.998 178.336 176.300 0.063 0.000 1.137 202 R CA 1.886 57.973 56.100 -0.020 0.000 0.951 202 R CB -0.417 29.743 30.300 -0.235 0.000 0.851 202 R HN 0.443 nan 8.270 nan 0.000 0.434 203 L N 0.628 121.945 121.223 0.156 0.000 2.017 203 L HA -0.215 4.125 4.340 0.001 0.000 0.208 203 L C 2.478 179.319 176.870 -0.048 0.000 1.073 203 L CA 1.924 56.772 54.840 0.013 0.000 0.745 203 L CB -1.007 40.840 42.059 -0.354 0.000 0.894 203 L HN 0.395 nan 8.230 nan 0.000 0.432 204 C N -0.489 118.805 119.300 -0.010 0.000 2.393 204 C HA -0.205 4.256 4.460 0.001 0.000 0.276 204 C C 2.759 177.712 174.990 -0.061 0.000 1.215 204 C CA 1.379 60.379 59.018 -0.031 0.000 1.743 204 C CB -1.145 26.593 27.740 -0.004 0.000 2.044 204 C HN 0.614 nan 8.230 nan 0.000 0.464 205 L N 0.264 121.461 121.223 -0.044 0.000 2.093 205 L HA -0.110 4.231 4.340 0.001 0.000 0.208 205 L C 2.691 179.513 176.870 -0.080 0.000 1.085 205 L CA 1.788 56.583 54.840 -0.074 0.000 0.755 205 L CB -0.846 41.163 42.059 -0.084 0.000 0.904 205 L HN 0.463 nan 8.230 nan 0.000 0.435 206 E N -0.409 119.758 120.200 -0.055 0.000 2.106 206 E HA -0.100 4.250 4.350 0.001 0.000 0.192 206 E C 1.063 177.624 176.600 -0.065 0.000 0.984 206 E CA 0.459 56.836 56.400 -0.040 0.000 0.806 206 E CB 0.050 29.761 29.700 0.017 0.000 0.750 206 E HN 0.166 nan 8.360 nan 0.000 0.458 210 A N 1.124 123.924 122.820 -0.033 0.000 1.902 210 A HA -0.024 4.297 4.320 0.001 0.000 0.217 210 A C 1.877 179.466 177.584 0.009 0.000 1.181 210 A CA 1.851 53.884 52.037 -0.006 0.000 0.623 210 A CB -0.501 18.504 19.000 0.008 0.000 0.818 210 A HN 0.123 nan 8.150 nan 0.000 0.443 211 V N -0.097 119.819 119.914 0.004 0.000 2.343 211 V HA -0.279 3.841 4.120 0.001 0.000 0.247 211 V C 2.749 178.864 176.094 0.035 0.000 1.051 211 V CA 2.355 64.677 62.300 0.036 0.000 1.036 211 V CB -0.752 31.091 31.823 0.033 0.000 0.654 211 V HN 0.719 nan 8.190 nan 0.000 0.451 212 Q N 0.665 120.470 119.800 0.008 0.000 2.096 212 Q HA -0.241 4.099 4.340 0.001 0.000 0.204 212 Q C 2.059 178.066 176.000 0.010 0.000 0.982 212 Q CA 2.185 57.994 55.803 0.010 0.000 0.850 212 Q CB -0.336 28.391 28.738 -0.018 0.000 0.901 212 Q HN 0.713 nan 8.270 nan 0.000 0.422 213 E N -1.076 119.124 120.200 0.001 0.000 2.077 213 E HA -0.139 4.211 4.350 0.001 0.000 0.193 213 E C 1.979 178.578 176.600 -0.001 0.000 0.989 213 E CA 1.332 57.730 56.400 -0.002 0.000 0.800 213 E CB 0.007 29.704 29.700 -0.005 0.000 0.746 213 E HN 0.197 nan 8.360 nan 0.000 0.452 214 V N 1.357 121.273 119.914 0.004 0.000 2.343 214 V HA -0.263 3.857 4.120 0.001 0.000 0.247 214 V C 2.218 178.292 176.094 -0.033 0.000 1.051 214 V CA 1.538 63.833 62.300 -0.008 0.000 1.036 214 V CB -0.374 31.453 31.823 0.007 0.000 0.654 214 V HN 0.267 nan 8.190 nan 0.000 0.451 215 I N 0.110 120.673 120.570 -0.011 0.000 2.163 215 I HA -0.252 3.918 4.170 0.001 0.000 0.243 215 I C 2.317 178.422 176.117 -0.019 0.000 1.085 215 I CA 1.675 62.960 61.300 -0.024 0.000 1.347 215 I CB -0.537 37.530 38.000 0.111 0.000 1.044 215 I HN 0.317 nan 8.210 nan 0.000 0.408 216 D N 1.054 121.456 120.400 0.003 0.000 2.149 216 D HA -0.187 4.453 4.640 0.001 0.000 0.198 216 D C 2.158 178.451 176.300 -0.012 0.000 0.990 216 D CA 1.427 55.428 54.000 0.002 0.000 0.839 216 D CB -0.139 40.662 40.800 0.002 0.000 0.948 216 D HN 0.381 nan 8.370 nan 0.000 0.460 217 K N -0.156 120.231 120.400 -0.022 0.000 2.262 217 K HA 0.044 4.364 4.320 0.001 0.000 0.200 217 K C 1.562 178.139 176.600 -0.039 0.000 1.049 217 K CA 0.625 56.898 56.287 -0.025 0.000 0.979 217 K CB 0.492 32.981 32.500 -0.020 0.000 0.773 217 K HN 0.021 nan 8.250 nan 0.000 0.474 218 E N -0.326 119.834 120.200 -0.067 0.000 2.474 218 E HA 0.163 4.513 4.350 0.001 0.000 0.215 218 E C 0.020 176.534 176.600 -0.143 0.000 0.867 218 E CA 0.034 56.379 56.400 -0.093 0.000 1.135 218 E CB 0.988 30.628 29.700 -0.101 0.000 1.147 218 E HN 0.125 nan 8.360 nan 0.000 0.534 219 A N 2.844 125.554 122.820 -0.183 0.000 2.302 219 A HA 0.533 4.854 4.320 0.001 0.000 0.285 219 A C -2.251 175.274 177.584 -0.098 0.000 1.105 219 A CA -1.138 50.728 52.037 -0.286 0.000 0.816 219 A CB -0.068 18.656 19.000 -0.459 0.000 1.067 219 A HN -0.166 nan 8.150 nan 0.000 0.489 220 P HA 0.103 nan 4.420 nan 0.000 0.270 220 P C -0.720 176.640 177.300 0.101 0.000 1.227 220 P CA -0.211 62.918 63.100 0.048 0.000 0.788 220 P CB 0.252 32.008 31.700 0.093 0.000 0.926 221 D N 1.211 121.661 120.400 0.083 0.000 2.583 221 D HA -0.081 4.559 4.640 0.001 0.000 0.232 221 D C 0.510 176.887 176.300 0.128 0.000 1.128 221 D CA 0.868 54.922 54.000 0.089 0.000 0.859 221 D CB -0.625 40.214 40.800 0.066 0.000 1.169 221 D HN 0.415 nan 8.370 nan 0.000 0.481 222 N N -0.089 118.688 118.700 0.129 0.000 2.741 222 N HA -0.271 4.469 4.740 0.001 0.000 0.251 222 N C -0.240 175.371 175.510 0.168 0.000 1.112 222 N CA -0.031 53.095 53.050 0.128 0.000 0.750 222 N CB -1.373 37.170 38.487 0.095 0.000 1.119 222 N HN 0.387 nan 8.380 nan 0.000 0.561 223 F N 1.581 121.562 119.950 0.052 0.000 2.607 223 F HA 0.165 4.693 4.527 0.001 0.000 0.374 223 F C 0.662 176.499 175.800 0.062 0.000 1.104 223 F CA 0.125 58.163 58.000 0.064 0.000 1.296 223 F CB 0.392 39.428 39.000 0.060 0.000 1.085 223 F HN -0.028 nan 8.300 nan 0.000 0.584 224 I N 7.013 127.342 120.570 -0.402 0.000 2.365 224 I HA 0.161 4.331 4.170 0.001 0.000 0.291 224 I C -0.830 175.145 176.117 -0.236 0.000 1.004 224 I CA -0.803 60.370 61.300 -0.211 0.000 1.311 224 I CB 1.344 39.267 38.000 -0.129 0.000 1.401 224 I HN 0.419 nan 8.210 nan 0.000 0.491 225 L N 7.119 128.284 121.223 -0.098 0.000 2.276 225 L HA 0.666 5.007 4.340 0.001 0.000 0.286 225 L C 0.157 176.880 176.870 -0.245 0.000 1.024 225 L CA 0.164 54.946 54.840 -0.096 0.000 0.826 225 L CB 0.738 42.778 42.059 -0.031 0.000 1.211 225 L HN 0.585 nan 8.230 nan 0.000 0.422 226 G N 3.326 111.924 108.800 -0.337 0.000 2.491 226 G HA2 0.571 4.532 3.960 0.001 0.000 0.327 226 G HA3 0.571 4.532 3.960 0.001 0.000 0.327 226 G C -1.752 172.951 174.900 -0.328 0.000 1.189 226 G CA -0.365 44.214 45.100 -0.868 0.000 0.956 226 G HN 0.457 nan 8.290 nan 0.000 0.491 227 F N 0.043 119.660 119.950 -0.556 0.000 2.574 227 F HA 0.675 5.203 4.527 0.001 0.000 0.313 227 F C -0.304 175.505 175.800 0.016 0.000 1.130 227 F CA -1.150 56.746 58.000 -0.173 0.000 0.936 227 F CB 2.161 41.072 39.000 -0.147 0.000 1.219 227 F HN 0.496 nan 8.300 nan 0.000 0.445 228 R N 4.253 124.534 120.500 -0.364 0.000 2.621 228 R HA 0.935 5.275 4.340 0.001 0.000 0.292 228 R C -1.931 174.114 176.300 -0.424 0.000 0.969 228 R CA -0.646 55.324 56.100 -0.217 0.000 0.887 228 R CB 1.856 32.129 30.300 -0.045 0.000 1.180 228 R HN 0.886 nan 8.270 nan 0.000 0.450 229 A N 1.785 124.459 122.820 -0.244 0.000 2.612 229 A HA 0.508 4.829 4.320 0.001 0.000 0.293 229 A C -1.370 176.101 177.584 -0.190 0.000 1.075 229 A CA -0.682 51.221 52.037 -0.223 0.000 0.680 229 A CB 2.132 21.063 19.000 -0.115 0.000 1.279 229 A HN 0.569 nan 8.150 nan 0.000 0.411 230 T N 2.944 117.394 114.554 -0.174 0.000 2.770 230 T HA 0.456 4.806 4.350 0.001 0.000 0.297 230 T C -2.112 172.379 174.700 -0.348 0.000 0.997 230 T CA -0.922 61.073 62.100 -0.175 0.000 0.949 230 T CB 1.320 70.175 68.868 -0.022 0.000 0.941 230 T HN 0.354 nan 8.240 nan 0.000 0.457 231 P HA -0.032 nan 4.420 nan 0.000 0.222 231 P C 0.211 177.362 177.300 -0.248 0.000 1.147 231 P CA 0.809 63.339 63.100 -0.949 0.000 0.790 231 P CB 0.285 31.634 31.700 -0.584 0.000 0.780 232 E N -1.938 118.131 120.200 -0.218 0.000 2.412 232 E HA 0.438 4.789 4.350 0.001 0.000 0.279 232 E C -1.220 175.010 176.600 -0.617 0.000 0.984 232 E CA -1.067 55.102 56.400 -0.386 0.000 0.788 232 E CB 1.543 31.125 29.700 -0.197 0.000 1.277 232 E HN -0.199 nan 8.360 nan 0.000 0.455 233 E N 1.367 121.017 120.200 -0.916 0.000 2.218 233 E HA 0.333 4.684 4.350 0.001 0.000 0.263 233 E C -1.388 175.049 176.600 -0.272 0.000 0.879 233 E CA -0.573 55.486 56.400 -0.568 0.000 0.762 233 E CB 1.728 31.006 29.700 -0.703 0.000 1.166 233 E HN 0.636 nan 8.360 nan 0.000 0.415 234 T N 1.810 116.354 114.554 -0.018 0.000 2.908 234 T HA 0.619 4.969 4.350 0.001 0.000 0.290 234 T C -0.398 174.462 174.700 0.267 0.000 1.034 234 T CA -1.014 61.167 62.100 0.134 0.000 1.010 234 T CB 1.775 70.672 68.868 0.048 0.000 1.068 234 T HN 0.464 nan 8.240 nan 0.000 0.481 235 R N 0.829 121.494 120.500 0.275 0.000 2.531 235 R HA 0.515 4.856 4.340 0.001 0.000 0.293 235 R C 0.918 177.242 176.300 0.039 0.000 1.124 235 R CA 0.518 56.648 56.100 0.050 0.000 0.945 235 R CB 0.620 30.759 30.300 -0.268 0.000 1.195 235 R HN 1.327 nan 8.270 nan 0.000 0.433 236 G N 2.221 111.039 108.800 0.030 0.000 2.660 236 G HA2 -0.428 3.532 3.960 0.001 0.000 0.321 236 G HA3 -0.428 3.532 3.960 0.001 0.000 0.321 236 G C 0.364 175.309 174.900 0.075 0.000 1.246 236 G CA 0.728 45.851 45.100 0.039 0.000 1.000 236 G HN 0.905 nan 8.290 nan 0.000 0.550 237 S N 0.755 116.503 115.700 0.079 0.000 2.583 237 S HA 0.460 4.931 4.470 0.001 0.000 0.239 237 S C -0.155 174.517 174.600 0.120 0.000 0.966 237 S CA 0.497 58.758 58.200 0.103 0.000 0.973 237 S CB 0.394 63.643 63.200 0.083 0.000 0.794 237 S HN 0.561 nan 8.310 nan 0.000 0.463 238 D N 1.370 121.866 120.400 0.159 0.000 2.228 238 D HA 0.585 5.225 4.640 0.001 0.000 0.247 238 D C -0.784 175.701 176.300 0.308 0.000 0.995 238 D CA -0.407 53.736 54.000 0.238 0.000 0.903 238 D CB 1.892 42.880 40.800 0.314 0.000 1.205 238 D HN 0.158 nan 8.370 nan 0.000 0.459 239 L N 0.340 121.653 121.223 0.150 0.000 2.346 239 L HA 0.424 4.765 4.340 0.001 0.000 0.276 239 L C 1.549 178.061 176.870 -0.597 0.000 1.006 239 L CA -0.431 54.344 54.840 -0.109 0.000 0.817 239 L CB 2.045 44.051 42.059 -0.088 0.000 1.272 239 L HN 0.572 nan 8.230 nan 0.000 0.421 240 G N 1.629 109.657 108.800 -1.287 0.000 2.453 240 G HA2 0.040 4.001 3.960 0.001 0.000 0.215 240 G HA3 0.040 4.001 3.960 0.001 0.000 0.215 240 G C -0.181 174.434 174.900 -0.476 0.000 1.147 240 G CA 0.690 44.908 45.100 -1.470 0.000 0.802 240 G HN 0.622 nan 8.290 nan 0.000 0.535 241 Y N -1.142 118.942 120.300 -0.361 0.000 2.558 241 Y HA 0.616 5.167 4.550 0.001 0.000 0.333 241 Y C -0.191 175.662 175.900 -0.077 0.000 1.125 241 Y CA -1.351 56.617 58.100 -0.220 0.000 1.039 241 Y CB 0.353 38.676 38.460 -0.228 0.000 1.331 241 Y HN 0.079 nan 8.280 nan 0.000 0.456 242 T N -0.644 113.996 114.554 0.142 0.000 2.881 242 T HA 0.353 4.703 4.350 0.001 0.000 0.278 242 T C 0.729 175.571 174.700 0.237 0.000 0.982 242 T CA -0.542 61.631 62.100 0.121 0.000 0.989 242 T CB 1.461 70.393 68.868 0.107 0.000 1.058 242 T HN 0.957 nan 8.240 nan 0.000 0.529 243 I N 0.118 120.781 120.570 0.155 0.000 2.676 243 I HA -0.093 4.078 4.170 0.001 0.000 0.259 243 I C 1.524 177.726 176.117 0.141 0.000 1.194 243 I CA 1.259 62.653 61.300 0.156 0.000 1.473 243 I CB -0.093 37.898 38.000 -0.016 0.000 1.096 243 I HN 0.654 nan 8.210 nan 0.000 0.443 244 D N 0.642 121.119 120.400 0.128 0.000 2.149 244 D HA -0.175 4.466 4.640 0.001 0.000 0.201 244 D C 1.922 178.236 176.300 0.023 0.000 0.972 244 D CA 1.134 55.173 54.000 0.064 0.000 0.835 244 D CB -0.081 40.788 40.800 0.115 0.000 0.966 244 D HN 0.492 nan 8.370 nan 0.000 0.476 245 E N 0.090 120.363 120.200 0.122 0.000 2.077 245 E HA -0.168 4.182 4.350 0.001 0.000 0.193 245 E C 1.939 178.714 176.600 0.293 0.000 0.989 245 E CA 0.525 57.023 56.400 0.164 0.000 0.800 245 E CB -0.195 29.600 29.700 0.157 0.000 0.746 245 E HN 0.204 nan 8.360 nan 0.000 0.452 246 F N 2.587 122.685 119.950 0.247 0.000 2.102 246 F HA -0.199 4.329 4.527 0.001 0.000 0.298 246 F C 1.816 177.575 175.800 -0.068 0.000 1.105 246 F CA 1.398 59.477 58.000 0.131 0.000 1.239 246 F CB -0.236 38.883 39.000 0.198 0.000 0.991 246 F HN -0.087 nan 8.300 nan 0.000 0.474 247 N N 0.475 119.003 118.700 -0.286 0.000 2.149 247 N HA -0.223 4.518 4.740 0.001 0.000 0.188 247 N C 1.831 176.989 175.510 -0.587 0.000 1.019 247 N CA 1.460 54.136 53.050 -0.624 0.000 0.857 247 N CB -0.662 37.265 38.487 -0.935 0.000 0.997 247 N HN 0.425 nan 8.380 nan 0.000 0.426 248 Q N 0.798 120.307 119.800 -0.484 0.000 2.079 248 Q HA -0.027 4.314 4.340 0.001 0.000 0.200 248 Q C 1.966 177.492 176.000 -0.791 0.000 0.974 248 Q CA 0.903 56.313 55.803 -0.656 0.000 0.840 248 Q CB -0.542 27.774 28.738 -0.704 0.000 0.898 248 Q HN 0.320 nan 8.270 nan 0.000 0.430 249 L N -0.014 120.899 121.223 -0.517 0.000 2.012 249 L HA -0.119 4.222 4.340 0.001 0.000 0.210 249 L C 2.225 178.880 176.870 -0.357 0.000 1.073 249 L CA 1.853 56.478 54.840 -0.359 0.000 0.748 249 L CB -0.647 41.089 42.059 -0.538 0.000 0.891 249 L HN 0.488 nan 8.230 nan 0.000 0.431 250 I N -0.924 119.333 120.570 -0.522 0.000 2.394 250 I HA -0.256 3.914 4.170 0.001 0.000 0.251 250 I C 1.814 177.786 176.117 -0.242 0.000 1.136 250 I CA 1.264 62.327 61.300 -0.395 0.000 1.425 250 I CB -0.257 37.489 38.000 -0.424 0.000 1.079 250 I HN 0.331 nan 8.210 nan 0.000 0.425 251 D N 0.334 120.603 120.400 -0.219 0.000 2.104 251 D HA -0.228 4.412 4.640 0.001 0.000 0.194 251 D C 1.862 178.149 176.300 -0.022 0.000 0.994 251 D CA 1.287 55.212 54.000 -0.124 0.000 0.830 251 D CB -0.359 40.353 40.800 -0.147 0.000 0.959 251 D HN 0.443 nan 8.370 nan 0.000 0.452 252 W N 1.331 122.557 121.300 -0.124 0.000 2.388 252 W HA -0.009 4.651 4.660 0.001 0.000 0.294 252 W C 1.145 177.558 176.519 -0.176 0.000 1.212 252 W CA 0.019 57.290 57.345 -0.123 0.000 1.271 252 W CB -1.200 28.200 29.460 -0.100 0.000 1.126 252 W HN -0.228 nan 8.180 nan 0.000 0.535 256 V N -0.584 119.295 119.914 -0.057 0.000 3.605 256 V HA 0.509 4.630 4.120 0.001 0.000 0.284 256 V C 0.350 176.397 176.094 -0.078 0.000 1.386 256 V CA 1.002 63.261 62.300 -0.069 0.000 1.053 256 V CB 0.528 32.301 31.823 -0.082 0.000 0.857 256 V HN 0.164 nan 8.190 nan 0.000 0.436 257 S N -0.117 115.526 115.700 -0.094 0.000 2.547 257 S HA 0.468 4.938 4.470 0.001 0.000 0.270 257 S C -0.806 173.736 174.600 -0.095 0.000 1.150 257 S CA -0.329 57.813 58.200 -0.097 0.000 0.850 257 S CB 1.386 64.506 63.200 -0.133 0.000 1.118 257 S HN 0.177 nan 8.310 nan 0.000 0.461 258 N N 2.013 120.674 118.700 -0.065 0.000 3.250 258 N HA 0.248 4.988 4.740 0.001 0.000 0.307 258 N C 0.261 175.732 175.510 -0.065 0.000 1.355 258 N CA -0.959 52.062 53.050 -0.049 0.000 1.192 258 N CB -0.868 37.611 38.487 -0.014 0.000 1.478 258 N HN 0.757 nan 8.380 nan 0.000 0.543 259 I N -1.960 118.540 120.570 -0.116 0.000 2.752 259 I HA 0.062 4.232 4.170 0.001 0.000 0.287 259 I C 0.746 176.809 176.117 -0.089 0.000 1.188 259 I CA -0.102 61.111 61.300 -0.144 0.000 1.427 259 I CB 0.892 38.761 38.000 -0.219 0.000 1.365 259 I HN 0.061 nan 8.210 nan 0.000 0.585 260 Q N 4.277 124.012 119.800 -0.109 0.000 2.378 260 Q HA 0.168 4.508 4.340 0.001 0.000 0.216 260 Q C -0.708 175.378 176.000 0.143 0.000 0.892 260 Q CA 0.596 56.407 55.803 0.013 0.000 0.931 260 Q CB 0.599 29.370 28.738 0.055 0.000 1.086 260 Q HN 0.886 nan 8.270 nan 0.000 0.528 261 Y N -2.541 117.801 120.300 0.071 0.000 2.677 261 Y HA 0.608 5.158 4.550 0.001 0.000 0.334 261 Y C -1.809 174.180 175.900 0.148 0.000 1.196 261 Y CA -1.976 56.179 58.100 0.092 0.000 1.059 261 Y CB 0.545 39.048 38.460 0.071 0.000 1.315 261 Y HN -0.189 nan 8.280 nan 0.000 0.455 262 L N 2.917 124.401 121.223 0.434 0.000 2.325 262 L HA 0.956 5.297 4.340 0.001 0.000 0.281 262 L C -0.823 176.286 176.870 0.398 0.000 1.004 262 L CA -0.866 54.220 54.840 0.410 0.000 0.823 262 L CB 1.223 43.493 42.059 0.351 0.000 1.236 262 L HN 0.981 nan 8.230 nan 0.000 0.415 263 A N 6.465 129.510 122.820 0.374 0.000 2.260 263 A HA 0.637 4.958 4.320 0.001 0.000 0.308 263 A C -0.297 177.345 177.584 0.097 0.000 1.254 263 A CA -0.475 51.678 52.037 0.193 0.000 0.874 263 A CB 0.074 19.186 19.000 0.186 0.000 1.153 263 A HN 0.740 nan 8.150 nan 0.000 0.527 264 I N 2.265 122.866 120.570 0.050 0.000 2.395 264 I HA 0.405 4.575 4.170 0.001 0.000 0.289 264 I C 0.757 176.853 176.117 -0.035 0.000 1.023 264 I CA 0.068 61.364 61.300 -0.006 0.000 1.350 264 I CB 1.561 39.552 38.000 -0.016 0.000 1.409 264 I HN 0.710 nan 8.210 nan 0.000 0.507 265 A N 4.483 127.273 122.820 -0.051 0.000 2.324 265 A HA 0.682 5.002 4.320 0.001 0.000 0.330 265 A C -0.062 177.499 177.584 -0.039 0.000 1.165 265 A CA -0.427 51.594 52.037 -0.027 0.000 0.813 265 A CB 1.034 20.035 19.000 0.001 0.000 1.197 265 A HN 0.714 nan 8.150 nan 0.000 0.484 266 S N 0.949 116.632 115.700 -0.028 0.000 2.407 266 S HA 0.208 4.679 4.470 0.001 0.000 0.166 266 S C -0.820 173.777 174.600 -0.006 0.000 1.445 266 S CA -0.371 57.808 58.200 -0.034 0.000 1.260 266 S CB -0.522 62.628 63.200 -0.082 0.000 1.401 266 S HN 0.737 nan 8.310 nan 0.000 0.379 267 W N 2.540 123.775 121.300 -0.108 0.000 2.385 267 W HA 0.390 5.050 4.660 0.001 0.000 0.336 267 W C 1.346 177.795 176.519 -0.116 0.000 1.351 267 W CA 2.285 59.558 57.345 -0.120 0.000 1.295 267 W CB 0.011 29.389 29.460 -0.136 0.000 1.239 267 W HN 1.212 nan 8.180 nan 0.000 0.565 268 G N 3.720 112.151 108.800 -0.615 0.000 2.159 268 G HA2 -0.262 3.698 3.960 0.001 0.000 0.256 268 G HA3 -0.262 3.698 3.960 0.001 0.000 0.256 268 G C 0.168 174.928 174.900 -0.233 0.000 0.977 268 G CA -0.161 44.638 45.100 -0.502 0.000 0.652 268 G HN 0.468 nan 8.290 nan 0.000 0.531 269 R N -0.042 120.349 120.500 -0.182 0.000 2.621 269 R HA 0.400 4.740 4.340 0.001 0.000 0.292 269 R C -0.686 175.551 176.300 -0.104 0.000 0.969 269 R CA -0.888 55.152 56.100 -0.100 0.000 0.887 269 R CB 1.319 31.581 30.300 -0.064 0.000 1.180 269 R HN 0.365 nan 8.270 nan 0.000 0.450 270 H N 3.042 122.033 119.070 -0.131 0.000 2.652 270 H HA 0.119 4.675 4.556 0.001 0.000 0.349 270 H C 1.253 176.496 175.328 -0.143 0.000 1.099 270 H CA 0.178 56.136 56.048 -0.150 0.000 1.417 270 H CB 1.277 30.971 29.762 -0.114 0.000 1.457 270 H HN 0.697 nan 8.280 nan 0.000 0.568 271 I N 4.366 124.714 120.570 -0.369 0.000 2.248 271 I HA -0.373 3.798 4.170 0.001 0.000 0.248 271 I C 1.018 177.177 176.117 0.069 0.000 1.107 271 I CA 1.407 62.587 61.300 -0.200 0.000 1.373 271 I CB -0.071 37.713 38.000 -0.359 0.000 1.055 271 I HN 0.547 nan 8.210 nan 0.000 0.418 272 Y N 0.579 121.071 120.300 0.320 0.000 2.509 272 Y HA -0.079 4.472 4.550 0.001 0.000 0.293 272 Y C 1.828 177.766 175.900 0.064 0.000 1.133 272 Y CA 0.682 58.875 58.100 0.155 0.000 1.283 272 Y CB -0.442 38.073 38.460 0.092 0.000 1.001 272 Y HN 0.389 nan 8.280 nan 0.000 0.555 273 Q N -0.778 119.146 119.800 0.206 0.000 2.135 273 Q HA 0.114 4.454 4.340 0.001 0.000 0.231 273 Q C -0.174 175.844 176.000 0.030 0.000 0.817 273 Q CA -0.194 55.663 55.803 0.090 0.000 1.073 273 Q CB 0.278 29.055 28.738 0.066 0.000 1.176 273 Q HN 0.052 nan 8.270 nan 0.000 0.478 274 N N 1.872 120.584 118.700 0.021 0.000 2.949 274 N HA 0.061 4.802 4.740 0.001 0.000 0.243 274 N C -1.063 174.413 175.510 -0.057 0.000 1.113 274 N CA 0.067 53.098 53.050 -0.032 0.000 0.980 274 N CB 0.533 38.990 38.487 -0.050 0.000 1.256 274 N HN 0.083 nan 8.380 nan 0.000 0.508 275 T N -1.185 113.321 114.554 -0.079 0.000 2.925 275 T HA 0.421 4.772 4.350 0.001 0.000 0.285 275 T C 0.316 174.914 174.700 -0.170 0.000 1.021 275 T CA -0.859 61.169 62.100 -0.120 0.000 1.042 275 T CB 1.376 70.163 68.868 -0.135 0.000 1.037 275 T HN 0.182 nan 8.240 nan 0.000 0.481 276 S N 0.362 115.951 115.700 -0.185 0.000 2.565 276 S HA 0.245 4.715 4.470 0.001 0.000 0.276 276 S C 0.819 175.214 174.600 -0.342 0.000 1.326 276 S CA -0.817 57.273 58.200 -0.184 0.000 1.045 276 S CB 0.108 63.249 63.200 -0.097 0.000 0.918 276 S HN 0.646 nan 8.310 nan 0.000 0.505 277 R N 2.704 123.076 120.500 -0.213 0.000 2.468 277 R HA 0.140 4.480 4.340 0.001 0.000 0.280 277 R C -0.061 176.364 176.300 0.208 0.000 0.963 277 R CA -0.059 55.950 56.100 -0.151 0.000 1.083 277 R CB -0.416 29.875 30.300 -0.014 0.000 1.200 277 R HN 0.508 nan 8.270 nan 0.000 0.541 278 T N 4.283 118.939 114.554 0.170 0.000 2.799 278 T HA 0.175 4.525 4.350 0.001 0.000 0.296 278 T C -2.397 172.521 174.700 0.363 0.000 0.947 278 T CA -1.001 61.242 62.100 0.239 0.000 1.141 278 T CB 1.187 70.184 68.868 0.216 0.000 0.891 278 T HN -0.028 nan 8.240 nan 0.000 0.533 279 P HA 0.402 nan 4.420 nan 0.000 0.269 279 P C 0.668 178.022 177.300 0.090 0.000 1.209 279 P CA 0.611 63.794 63.100 0.138 0.000 0.776 279 P CB 0.482 32.195 31.700 0.021 0.000 0.876 280 G N 2.315 111.139 108.800 0.040 0.000 2.384 280 G HA2 -0.205 3.756 3.960 0.001 0.000 0.204 280 G HA3 -0.205 3.756 3.960 0.001 0.000 0.204 280 G C 0.603 175.512 174.900 0.014 0.000 1.237 280 G CA 0.232 45.326 45.100 -0.011 0.000 1.060 280 G HN 0.465 nan 8.290 nan 0.000 0.514 281 D N -0.968 119.383 120.400 -0.081 0.000 2.182 281 D HA -0.122 4.518 4.640 0.001 0.000 0.201 281 D C 1.904 178.228 176.300 0.039 0.000 0.986 281 D CA 2.205 56.175 54.000 -0.050 0.000 0.847 281 D CB -0.066 40.669 40.800 -0.107 0.000 0.942 281 D HN 0.455 nan 8.370 nan 0.000 0.467 282 H N -1.018 118.113 119.070 0.101 0.000 2.495 282 H HA 0.019 4.575 4.556 0.001 0.000 0.287 282 H C 0.152 175.535 175.328 0.093 0.000 1.033 282 H CA 0.108 56.205 56.048 0.081 0.000 1.307 282 H CB -0.798 29.005 29.762 0.068 0.000 1.401 282 H HN 0.225 nan 8.280 nan 0.000 0.555 283 F N 1.594 121.611 119.950 0.112 0.000 2.571 283 F HA 0.252 4.779 4.527 0.001 0.000 0.384 283 F C 1.519 177.351 175.800 0.053 0.000 1.058 283 F CA 1.224 59.266 58.000 0.071 0.000 1.200 283 F CB 0.390 39.414 39.000 0.041 0.000 1.077 283 F HN 0.389 nan 8.300 nan 0.000 0.558 284 G N 4.512 113.025 108.800 -0.478 0.000 2.205 284 G HA2 -0.296 3.664 3.960 0.001 0.000 0.261 284 G HA3 -0.296 3.664 3.960 0.001 0.000 0.261 284 G C 0.570 175.406 174.900 -0.108 0.000 0.980 284 G CA 0.042 44.971 45.100 -0.286 0.000 0.632 284 G HN 0.703 nan 8.290 nan 0.000 0.533 285 R N 0.862 121.328 120.500 -0.056 0.000 2.560 285 R HA 0.425 4.765 4.340 0.001 0.000 0.270 285 R C -2.483 173.770 176.300 -0.079 0.000 1.074 285 R CA -1.650 54.430 56.100 -0.033 0.000 1.140 285 R CB 0.352 30.662 30.300 0.017 0.000 1.073 285 R HN 0.095 nan 8.270 nan 0.000 0.527 286 P HA -0.050 nan 4.420 nan 0.000 0.268 286 P C 0.734 177.955 177.300 -0.132 0.000 1.204 286 P CA 0.046 63.076 63.100 -0.116 0.000 0.768 286 P CB 0.612 32.214 31.700 -0.163 0.000 0.842 287 V N 2.828 122.679 119.914 -0.106 0.000 2.332 287 V HA -0.286 3.834 4.120 0.001 0.000 0.248 287 V C 1.849 177.896 176.094 -0.078 0.000 1.055 287 V CA 2.069 64.309 62.300 -0.100 0.000 1.038 287 V CB -1.001 30.761 31.823 -0.103 0.000 0.651 287 V HN 0.566 nan 8.190 nan 0.000 0.450 288 N N -0.272 118.382 118.700 -0.077 0.000 2.166 288 N HA -0.187 4.554 4.740 0.001 0.000 0.186 288 N C 1.837 177.331 175.510 -0.026 0.000 1.019 288 N CA 1.400 54.433 53.050 -0.028 0.000 0.856 288 N CB -0.359 38.123 38.487 -0.009 0.000 0.993 288 N HN 0.632 nan 8.380 nan 0.000 0.426 289 Q N 0.409 120.060 119.800 -0.248 0.000 2.050 289 Q HA -0.070 4.270 4.340 0.001 0.000 0.202 289 Q C 1.905 177.897 176.000 -0.012 0.000 0.980 289 Q CA 1.216 56.846 55.803 -0.289 0.000 0.840 289 Q CB -0.098 28.278 28.738 -0.604 0.000 0.898 289 Q HN 0.360 nan 8.270 nan 0.000 0.424 290 I N -0.117 120.425 120.570 -0.047 0.000 2.226 290 I HA -0.265 3.906 4.170 0.001 0.000 0.245 290 I C 2.226 178.372 176.117 0.049 0.000 1.100 290 I CA 0.787 62.063 61.300 -0.040 0.000 1.374 290 I CB -0.152 37.730 38.000 -0.197 0.000 1.057 290 I HN 0.104 nan 8.210 nan 0.000 0.413 291 V N -0.175 119.796 119.914 0.096 0.000 2.358 291 V HA -0.298 3.823 4.120 0.001 0.000 0.246 291 V C 2.284 178.530 176.094 0.255 0.000 1.047 291 V CA 1.722 64.144 62.300 0.203 0.000 1.035 291 V CB -0.759 31.209 31.823 0.241 0.000 0.658 291 V HN 0.359 nan 8.190 nan 0.000 0.452 292 Y N 1.285 121.644 120.300 0.098 0.000 2.165 292 Y HA -0.198 4.353 4.550 0.001 0.000 0.286 292 Y C 2.636 178.593 175.900 0.094 0.000 1.155 292 Y CA 1.653 59.815 58.100 0.103 0.000 1.164 292 Y CB -0.188 38.345 38.460 0.121 0.000 0.978 292 Y HN 0.290 nan 8.280 nan 0.000 0.513 293 E N -1.034 119.248 120.200 0.136 0.000 2.051 293 E HA -0.285 4.065 4.350 0.001 0.000 0.192 293 E C 2.127 178.741 176.600 0.024 0.000 0.991 293 E CA 1.789 58.217 56.400 0.047 0.000 0.799 293 E CB -0.728 29.033 29.700 0.102 0.000 0.748 293 E HN 0.632 nan 8.360 nan 0.000 0.449 294 H N 0.655 119.729 119.070 0.007 0.000 2.387 294 H HA 0.019 4.575 4.556 0.001 0.000 0.299 294 H C 2.203 177.510 175.328 -0.035 0.000 1.090 294 H CA 1.152 57.194 56.048 -0.009 0.000 1.332 294 H CB -0.157 29.604 29.762 -0.001 0.000 1.386 294 H HN 0.016 nan 8.280 nan 0.000 0.516 295 L N -0.255 120.974 121.223 0.009 0.000 2.131 295 L HA -0.102 4.239 4.340 0.001 0.000 0.210 295 L C 1.541 178.325 176.870 -0.142 0.000 1.092 295 L CA 0.700 55.513 54.840 -0.045 0.000 0.759 295 L CB -0.576 41.503 42.059 0.033 0.000 0.903 295 L HN 0.486 nan 8.230 nan 0.000 0.435 296 A N 0.199 122.902 122.820 -0.194 0.000 2.745 296 A HA -0.162 4.158 4.320 0.001 0.000 0.296 296 A C 1.371 178.858 177.584 -0.162 0.000 1.500 296 A CA 0.808 52.729 52.037 -0.193 0.000 0.766 296 A CB -2.027 16.870 19.000 -0.171 0.000 1.030 296 A HN 0.995 nan 8.150 nan 0.000 0.489 297 G N -1.777 106.911 108.800 -0.186 0.000 2.168 297 G HA2 -0.401 3.559 3.960 0.001 0.000 0.263 297 G HA3 -0.401 3.559 3.960 0.001 0.000 0.263 297 G C 0.868 175.741 174.900 -0.046 0.000 0.977 297 G CA 1.378 46.413 45.100 -0.107 0.000 0.659 297 G HN 1.050 nan 8.290 nan 0.000 0.533 298 R N -0.145 120.325 120.500 -0.050 0.000 2.092 298 R HA 0.218 4.558 4.340 0.001 0.000 0.231 298 R C 1.600 177.905 176.300 0.008 0.000 1.119 298 R CA 1.668 57.752 56.100 -0.027 0.000 0.970 298 R CB -0.116 30.157 30.300 -0.045 0.000 0.864 298 R HN 0.818 nan 8.270 nan 0.000 0.440 299 I N -2.942 117.648 120.570 0.034 0.000 2.913 299 I HA 0.491 4.662 4.170 0.001 0.000 0.302 299 I C -2.943 173.250 176.117 0.126 0.000 1.246 299 I CA -3.271 58.077 61.300 0.081 0.000 1.010 299 I CB 2.535 40.586 38.000 0.085 0.000 1.259 299 I HN -0.292 nan 8.210 nan 0.000 0.434 300 P HA 0.257 nan 4.420 nan 0.000 0.271 300 P C -0.956 176.474 177.300 0.217 0.000 1.218 300 P CA -0.215 62.993 63.100 0.180 0.000 0.780 300 P CB 0.752 32.536 31.700 0.141 0.000 0.901 301 L N 4.043 125.404 121.223 0.231 0.000 2.282 301 L HA 0.432 4.772 4.340 0.001 0.000 0.288 301 L C -0.673 176.245 176.870 0.079 0.000 1.033 301 L CA -0.361 54.601 54.840 0.203 0.000 0.807 301 L CB 0.341 42.567 42.059 0.279 0.000 1.209 301 L HN 0.239 nan 8.230 nan 0.000 0.423 302 I N 5.528 126.130 120.570 0.053 0.000 2.312 302 I HA 0.488 4.659 4.170 0.001 0.000 0.290 302 I C 0.378 176.469 176.117 -0.043 0.000 1.008 302 I CA -0.489 60.785 61.300 -0.043 0.000 1.226 302 I CB 1.383 39.317 38.000 -0.111 0.000 1.371 302 I HN 0.767 nan 8.210 nan 0.000 0.468 303 A N 5.280 128.048 122.820 -0.087 0.000 2.322 303 A HA 0.792 5.112 4.320 0.001 0.000 0.269 303 A C 0.166 177.679 177.584 -0.117 0.000 1.094 303 A CA -0.129 51.849 52.037 -0.098 0.000 0.807 303 A CB 0.701 19.627 19.000 -0.124 0.000 1.047 303 A HN 0.792 nan 8.150 nan 0.000 0.487 304 S N -0.633 114.989 115.700 -0.130 0.000 2.643 304 S HA 0.797 5.267 4.470 0.001 0.000 0.270 304 S C -0.279 174.191 174.600 -0.217 0.000 1.166 304 S CA -0.003 58.103 58.200 -0.156 0.000 0.815 304 S CB 1.079 64.215 63.200 -0.107 0.000 1.139 304 S HN 2.568 nan 8.310 nan 0.000 0.472 305 G N -0.693 107.944 108.800 -0.271 0.000 2.720 305 G HA2 0.477 4.437 3.960 0.001 0.000 0.207 305 G HA3 0.477 4.437 3.960 0.001 0.000 0.207 305 G C 0.976 175.513 174.900 -0.605 0.000 1.068 305 G CA 0.448 45.331 45.100 -0.361 0.000 1.077 305 G HN 2.470 nan 8.290 nan 0.000 0.597 306 G N -0.607 107.918 108.800 -0.458 0.000 2.143 306 G HA2 -0.225 3.735 3.960 0.001 0.000 0.248 306 G HA3 -0.225 3.735 3.960 0.001 0.000 0.248 306 G C 0.593 175.250 174.900 -0.406 0.000 0.991 306 G CA 0.290 45.117 45.100 -0.456 0.000 0.689 306 G HN 1.467 nan 8.290 nan 0.000 0.522 307 I N 1.094 121.440 120.570 -0.373 0.000 2.598 307 I HA 0.185 4.355 4.170 0.001 0.000 0.284 307 I C 1.222 177.221 176.117 -0.198 0.000 1.140 307 I CA 1.224 62.367 61.300 -0.262 0.000 1.420 307 I CB 0.379 38.238 38.000 -0.235 0.000 1.387 307 I HN 0.544 nan 8.210 nan 0.000 0.553 308 N N 3.026 121.669 118.700 -0.095 0.000 2.073 308 N HA 0.105 4.845 4.740 0.001 0.000 0.227 308 N C -0.505 175.092 175.510 0.144 0.000 1.367 308 N CA -0.456 52.563 53.050 -0.051 0.000 0.775 308 N CB 0.646 39.122 38.487 -0.018 0.000 1.234 308 N HN 0.563 nan 8.380 nan 0.000 0.512 309 S N -1.311 114.520 115.700 0.219 0.000 2.565 309 S HA 0.454 4.925 4.470 0.001 0.000 0.269 309 S C -2.638 172.140 174.600 0.297 0.000 1.153 309 S CA -0.865 57.500 58.200 0.276 0.000 0.835 309 S CB 1.979 65.256 63.200 0.128 0.000 1.122 309 S HN -0.255 nan 8.310 nan 0.000 0.462 310 P HA -0.111 nan 4.420 nan 0.000 0.215 310 P C 1.290 178.587 177.300 -0.005 0.000 1.157 310 P CA 1.387 64.347 63.100 -0.233 0.000 0.874 310 P CB 0.088 31.206 31.700 -0.970 0.000 0.790 311 E N -0.489 119.769 120.200 0.097 0.000 2.106 311 E HA -0.108 4.242 4.350 0.001 0.000 0.192 311 E C 2.128 178.850 176.600 0.205 0.000 0.984 311 E CA 1.657 58.189 56.400 0.220 0.000 0.806 311 E CB -0.737 29.078 29.700 0.192 0.000 0.750 311 E HN 0.358 nan 8.360 nan 0.000 0.458 312 S N 1.062 116.881 115.700 0.197 0.000 2.387 312 S HA -0.005 4.465 4.470 0.001 0.000 0.226 312 S C 2.283 176.931 174.600 0.081 0.000 1.026 312 S CA 0.942 59.257 58.200 0.192 0.000 0.972 312 S CB -0.189 63.080 63.200 0.115 0.000 0.814 312 S HN 0.241 nan 8.310 nan 0.000 0.477 313 A N 2.033 124.903 122.820 0.082 0.000 1.877 313 A HA 0.041 4.361 4.320 0.001 0.000 0.216 313 A C 2.242 179.822 177.584 -0.007 0.000 1.186 313 A CA 1.634 53.677 52.037 0.011 0.000 0.620 313 A CB -0.962 18.109 19.000 0.120 0.000 0.822 313 A HN 0.495 nan 8.150 nan 0.000 0.443 314 L N 0.168 121.446 121.223 0.092 0.000 2.046 314 L HA -0.163 4.178 4.340 0.001 0.000 0.208 314 L C 1.968 178.853 176.870 0.025 0.000 1.077 314 L CA 2.726 57.613 54.840 0.078 0.000 0.747 314 L CB -0.612 41.554 42.059 0.179 0.000 0.896 314 L HN 0.510 nan 8.230 nan 0.000 0.432 315 D N -0.936 119.506 120.400 0.070 0.000 2.144 315 D HA -0.162 4.479 4.640 0.001 0.000 0.199 315 D C 2.136 178.443 176.300 0.012 0.000 0.984 315 D CA 1.155 55.195 54.000 0.066 0.000 0.834 315 D CB 0.027 40.942 40.800 0.192 0.000 0.955 315 D HN 0.438 nan 8.370 nan 0.000 0.465 316 A N 0.079 122.893 122.820 -0.008 0.000 2.019 316 A HA -0.079 4.241 4.320 0.001 0.000 0.219 316 A C 2.195 179.692 177.584 -0.144 0.000 1.164 316 A CA 0.698 52.693 52.037 -0.070 0.000 0.644 316 A CB -0.737 18.194 19.000 -0.114 0.000 0.805 316 A HN 0.381 nan 8.150 nan 0.000 0.449 317 L N -0.280 120.853 121.223 -0.149 0.000 2.549 317 L HA -0.171 4.169 4.340 0.001 0.000 0.230 317 L C 2.335 179.066 176.870 -0.232 0.000 1.162 317 L CA 0.467 55.197 54.840 -0.184 0.000 0.834 317 L CB -0.414 41.566 42.059 -0.133 0.000 0.947 317 L HN 0.436 nan 8.230 nan 0.000 0.452 318 Q N -0.462 119.176 119.800 -0.270 0.000 2.226 318 Q HA -0.113 4.227 4.340 0.001 0.000 0.204 318 Q C 0.704 176.313 176.000 -0.652 0.000 0.975 318 Q CA 1.231 56.772 55.803 -0.435 0.000 0.866 318 Q CB 0.023 28.447 28.738 -0.523 0.000 0.915 318 Q HN 0.635 nan 8.270 nan 0.000 0.440 319 H N -2.106 116.790 119.070 -0.291 0.000 2.750 319 H HA 0.638 5.194 4.556 0.001 0.000 0.239 319 H C -0.404 174.333 175.328 -0.985 0.000 1.210 319 H CA 0.223 55.972 56.048 -0.498 0.000 0.936 319 H CB 0.625 30.291 29.762 -0.161 0.000 2.074 319 H HN 0.074 nan 8.280 nan 0.000 0.622 320 A N 0.300 122.535 122.820 -0.975 0.000 2.586 320 A HA 0.454 4.774 4.320 0.001 0.000 0.290 320 A C -1.231 176.132 177.584 -0.369 0.000 1.086 320 A CA -0.832 50.812 52.037 -0.655 0.000 0.665 320 A CB 1.739 20.570 19.000 -0.281 0.000 1.279 320 A HN 0.048 nan 8.150 nan 0.000 0.423 327 S N 3.575 119.265 115.700 -0.018 0.000 2.400 327 S HA 0.094 4.565 4.470 0.001 0.000 0.232 327 S C -0.844 173.728 174.600 -0.047 0.000 1.025 327 S CA 1.685 59.874 58.200 -0.017 0.000 0.993 327 S CB -1.949 61.234 63.200 -0.028 0.000 0.808 327 S HN 0.512 nan 8.310 nan 0.000 0.478 328 P HA -0.004 nan 4.420 nan 0.000 0.218 328 P C 0.788 177.959 177.300 -0.215 0.000 1.148 328 P CA 0.874 63.839 63.100 -0.226 0.000 0.822 328 P CB -0.207 31.205 31.700 -0.480 0.000 0.784 329 F N -1.619 118.282 119.950 -0.083 0.000 2.558 329 F HA -0.055 4.473 4.527 0.001 0.000 0.298 329 F C 2.147 177.913 175.800 -0.057 0.000 1.119 329 F CA 0.505 58.459 58.000 -0.076 0.000 1.451 329 F CB -1.155 37.792 39.000 -0.088 0.000 1.091 329 F HN -0.253 nan 8.300 nan 0.000 0.563 330 V N -0.356 119.638 119.914 0.134 0.000 2.307 330 V HA -0.242 3.878 4.120 0.001 0.000 0.245 330 V C 2.390 178.468 176.094 -0.027 0.000 1.045 330 V CA 2.436 64.788 62.300 0.088 0.000 1.024 330 V CB -1.104 30.751 31.823 0.054 0.000 0.651 330 V HN 0.474 nan 8.190 nan 0.000 0.449 331 T N -2.429 112.098 114.554 -0.045 0.000 3.037 331 T HA 0.077 4.427 4.350 0.001 0.000 0.252 331 T C 0.857 175.573 174.700 0.027 0.000 1.073 331 T CA 0.612 62.678 62.100 -0.056 0.000 1.091 331 T CB 0.215 69.076 68.868 -0.012 0.000 0.935 331 T HN 0.344 nan 8.240 nan 0.000 0.488 332 E N 2.203 122.432 120.200 0.047 0.000 3.651 332 E HA 0.324 4.674 4.350 0.001 0.000 0.220 332 E C -2.102 174.586 176.600 0.147 0.000 1.222 332 E CA -2.500 53.948 56.400 0.081 0.000 1.114 332 E CB 1.151 30.910 29.700 0.098 0.000 1.278 332 E HN 0.099 nan 8.360 nan 0.000 0.412 333 P HA -0.070 nan 4.420 nan 0.000 0.225 333 P C -0.162 177.274 177.300 0.225 0.000 1.148 333 P CA 0.863 64.083 63.100 0.200 0.000 0.779 333 P CB 0.422 32.137 31.700 0.025 0.000 0.780 334 D N -1.539 118.964 120.400 0.171 0.000 2.342 334 D HA 0.054 4.694 4.640 0.001 0.000 0.221 334 D C 1.431 177.836 176.300 0.174 0.000 1.101 334 D CA -0.432 53.679 54.000 0.186 0.000 0.837 334 D CB -0.784 40.070 40.800 0.090 0.000 0.938 334 D HN 0.114 nan 8.370 nan 0.000 0.508 335 F N 1.695 121.628 119.950 -0.028 0.000 2.063 335 F HA -0.383 4.145 4.527 0.001 0.000 0.297 335 F C 1.959 177.618 175.800 -0.235 0.000 1.099 335 F CA 1.621 59.515 58.000 -0.176 0.000 1.220 335 F CB 0.049 38.833 39.000 -0.360 0.000 0.972 335 F HN -0.134 nan 8.300 nan 0.000 0.487 336 V N -0.450 119.507 119.914 0.072 0.000 2.719 336 V HA -0.245 3.876 4.120 0.001 0.000 0.252 336 V C 2.246 178.245 176.094 -0.158 0.000 1.065 336 V CA 1.806 63.997 62.300 -0.182 0.000 1.086 336 V CB -0.926 30.677 31.823 -0.366 0.000 0.700 336 V HN 0.427 nan 8.190 nan 0.000 0.467 337 H N 1.048 120.107 119.070 -0.018 0.000 2.326 337 H HA -0.077 4.480 4.556 0.001 0.000 0.301 337 H C 2.345 177.651 175.328 -0.037 0.000 1.081 337 H CA 1.547 57.582 56.048 -0.023 0.000 1.334 337 H CB -0.016 29.726 29.762 -0.034 0.000 1.385 337 H HN 0.431 nan 8.280 nan 0.000 0.504 338 K N 0.251 120.676 120.400 0.041 0.000 2.103 338 K HA -0.144 4.176 4.320 0.001 0.000 0.207 338 K C 2.251 178.824 176.600 -0.044 0.000 1.048 338 K CA 0.936 57.199 56.287 -0.041 0.000 0.930 338 K CB -0.132 32.290 32.500 -0.129 0.000 0.716 338 K HN 0.005 nan 8.250 nan 0.000 0.444 339 L N 0.836 122.016 121.223 -0.070 0.000 2.027 339 L HA -0.095 4.246 4.340 0.001 0.000 0.206 339 L C 2.242 179.232 176.870 0.200 0.000 1.074 339 L CA 1.613 56.485 54.840 0.054 0.000 0.745 339 L CB -0.558 41.513 42.059 0.019 0.000 0.898 339 L HN 0.127 nan 8.230 nan 0.000 0.433 340 A N -0.969 121.922 122.820 0.120 0.000 1.933 340 A HA -0.214 4.106 4.320 0.001 0.000 0.218 340 A C 2.031 179.633 177.584 0.031 0.000 1.175 340 A CA 1.761 53.865 52.037 0.113 0.000 0.628 340 A CB -0.578 18.465 19.000 0.070 0.000 0.814 340 A HN 0.592 nan 8.150 nan 0.000 0.444 341 E N -0.384 119.824 120.200 0.012 0.000 2.494 341 E HA 0.046 4.397 4.350 0.001 0.000 0.193 341 E C -0.390 176.143 176.600 -0.111 0.000 1.074 341 E CA 0.032 56.410 56.400 -0.036 0.000 0.867 341 E CB -0.104 29.594 29.700 -0.004 0.000 0.924 341 E HN 0.613 nan 8.360 nan 0.000 0.502 342 Q N -0.251 119.440 119.800 -0.183 0.000 2.478 342 Q HA -0.240 4.100 4.340 0.001 0.000 0.286 342 Q C -0.316 175.655 176.000 -0.048 0.000 1.299 342 Q CA 0.488 56.090 55.803 -0.335 0.000 0.826 342 Q CB -1.372 26.984 28.738 -0.636 0.000 1.199 342 Q HN 0.257 nan 8.270 nan 0.000 0.451 343 R N 0.106 120.618 120.500 0.020 0.000 2.989 343 R HA 0.143 4.483 4.340 0.001 0.000 0.340 343 R C -1.610 174.705 176.300 0.025 0.000 1.205 343 R CA -1.324 54.796 56.100 0.034 0.000 1.235 343 R CB 0.446 30.747 30.300 0.003 0.000 1.394 343 R HN 0.153 nan 8.270 nan 0.000 0.598 344 P HA -0.218 nan 4.420 nan 0.000 0.219 344 P C 0.897 178.154 177.300 -0.072 0.000 1.146 344 P CA 1.340 64.396 63.100 -0.073 0.000 0.808 344 P CB 0.249 31.926 31.700 -0.039 0.000 0.779 345 H N 0.358 119.400 119.070 -0.047 0.000 2.489 345 H HA -0.078 4.478 4.556 0.001 0.000 0.293 345 H C 1.226 176.515 175.328 -0.065 0.000 1.066 345 H CA 1.502 57.524 56.048 -0.044 0.000 1.305 345 H CB -0.375 29.383 29.762 -0.006 0.000 1.386 345 H HN -0.051 nan 8.280 nan 0.000 0.551 346 D N 0.066 120.414 120.400 -0.085 0.000 2.347 346 D HA -0.002 4.638 4.640 0.001 0.000 0.215 346 D C 0.337 176.532 176.300 -0.175 0.000 0.976 346 D CA 0.298 54.228 54.000 -0.116 0.000 0.884 346 D CB -0.025 40.747 40.800 -0.046 0.000 0.915 346 D HN 0.439 nan 8.370 nan 0.000 0.526 347 I N 1.664 122.086 120.570 -0.248 0.000 2.662 347 I HA -0.059 4.112 4.170 0.001 0.000 0.285 347 I C 0.577 176.579 176.117 -0.192 0.000 1.161 347 I CA 0.368 61.496 61.300 -0.286 0.000 1.415 347 I CB 0.184 37.861 38.000 -0.539 0.000 1.385 347 I HN -0.182 nan 8.210 nan 0.000 0.552 348 N N 6.374 125.010 118.700 -0.107 0.000 2.480 348 N HA 0.231 4.972 4.740 0.001 0.000 0.289 348 N C -0.159 175.362 175.510 0.018 0.000 1.073 348 N CA -0.491 52.528 53.050 -0.051 0.000 0.885 348 N CB 1.912 40.372 38.487 -0.045 0.000 1.421 348 N HN 0.364 nan 8.380 nan 0.000 0.503 349 L N 1.734 122.981 121.223 0.041 0.000 2.592 349 L HA 0.225 4.565 4.340 0.001 0.000 0.227 349 L C 0.694 177.657 176.870 0.155 0.000 1.127 349 L CA 0.635 55.526 54.840 0.086 0.000 0.884 349 L CB -0.307 41.796 42.059 0.073 0.000 1.065 349 L HN 0.449 nan 8.230 nan 0.000 0.457 350 E N 0.455 120.739 120.200 0.139 0.000 2.349 350 E HA 0.399 4.749 4.350 0.001 0.000 0.265 350 E C -0.681 176.091 176.600 0.286 0.000 1.064 350 E CA -0.279 56.230 56.400 0.182 0.000 0.886 350 E CB 1.186 30.930 29.700 0.073 0.000 1.036 350 E HN 0.111 nan 8.360 nan 0.000 0.413 351 F N -1.537 118.457 119.950 0.073 0.000 2.631 351 F HA 0.538 5.066 4.527 0.000 0.000 0.308 351 F C -0.517 175.321 175.800 0.062 0.000 1.097 351 F CA -0.935 57.108 58.000 0.071 0.000 0.952 351 F CB 1.283 40.342 39.000 0.098 0.000 1.307 351 F HN 0.370 nan 8.300 nan 0.000 0.450 355 D N 0.787 121.268 120.400 0.137 0.000 2.348 355 D HA 0.087 4.728 4.640 0.001 0.000 0.211 355 D C 1.828 178.216 176.300 0.146 0.000 0.998 355 D CA 0.345 54.434 54.000 0.149 0.000 0.873 355 D CB 0.114 41.041 40.800 0.212 0.000 0.925 355 D HN 0.496 nan 8.370 nan 0.000 0.524 356 L N 0.894 122.221 121.223 0.174 0.000 2.081 356 L HA -0.200 4.141 4.340 0.001 0.000 0.212 356 L C 2.483 179.407 176.870 0.091 0.000 1.080 356 L CA 1.331 56.261 54.840 0.151 0.000 0.754 356 L CB -0.319 41.843 42.059 0.172 0.000 0.893 356 L HN 0.047 nan 8.230 nan 0.000 0.433 357 E N 0.232 120.475 120.200 0.072 0.000 2.072 357 E HA -0.256 4.095 4.350 0.001 0.000 0.190 357 E C 1.742 178.363 176.600 0.034 0.000 0.982 357 E CA 1.317 57.746 56.400 0.048 0.000 0.803 357 E CB 0.132 29.855 29.700 0.038 0.000 0.755 357 E HN 0.416 nan 8.360 nan 0.000 0.453 358 D N 0.010 120.431 120.400 0.035 0.000 2.144 358 D HA -0.140 4.500 4.640 0.001 0.000 0.199 358 D C 1.846 178.148 176.300 0.005 0.000 0.984 358 D CA 0.907 54.918 54.000 0.018 0.000 0.834 358 D CB 0.007 40.820 40.800 0.021 0.000 0.955 358 D HN 0.192 nan 8.370 nan 0.000 0.465 359 L N -0.203 121.030 121.223 0.015 0.000 2.478 359 L HA 0.215 4.555 4.340 0.001 0.000 0.223 359 L C 1.215 178.073 176.870 -0.020 0.000 1.140 359 L CA 0.354 55.185 54.840 -0.015 0.000 0.842 359 L CB -0.402 41.652 42.059 -0.008 0.000 0.953 359 L HN 0.147 nan 8.230 nan 0.000 0.452 360 A N 0.831 123.663 122.820 0.019 0.000 2.745 360 A HA -0.224 4.096 4.320 0.001 0.000 0.296 360 A C 0.245 177.916 177.584 0.145 0.000 1.500 360 A CA 0.513 52.581 52.037 0.050 0.000 0.766 360 A CB -2.500 16.510 19.000 0.017 0.000 1.030 360 A HN 0.377 nan 8.150 nan 0.000 0.489 361 I N -0.261 120.386 120.570 0.129 0.000 2.352 361 I HA 0.194 4.364 4.170 0.001 0.000 0.290 361 I C -0.813 175.318 176.117 0.023 0.000 1.036 361 I CA -2.007 59.377 61.300 0.141 0.000 1.336 361 I CB 1.225 39.288 38.000 0.105 0.000 1.407 361 I HN 0.097 nan 8.210 nan 0.000 0.497 362 P HA -0.103 nan 4.420 nan 0.000 0.219 362 P C -0.012 177.133 177.300 -0.259 0.000 1.150 362 P CA 1.234 64.179 63.100 -0.258 0.000 0.814 362 P CB 0.077 31.488 31.700 -0.481 0.000 0.787 363 H N -0.883 118.200 119.070 0.021 0.000 2.646 363 H HA 0.337 4.894 4.556 0.001 0.000 0.325 363 H C 1.199 176.571 175.328 0.074 0.000 1.075 363 H CA -0.058 56.009 56.048 0.032 0.000 1.421 363 H CB 1.237 31.011 29.762 0.020 0.000 1.461 363 H HN -0.000 nan 8.280 nan 0.000 0.525 364 A N 3.466 126.394 122.820 0.180 0.000 1.930 364 A HA 0.181 4.502 4.320 0.001 0.000 0.215 364 A C 1.424 179.119 177.584 0.184 0.000 1.176 364 A CA 0.756 52.886 52.037 0.153 0.000 0.632 364 A CB -0.103 18.960 19.000 0.105 0.000 0.819 364 A HN 0.721 nan 8.150 nan 0.000 0.445 365 A N -0.772 122.154 122.820 0.177 0.000 2.404 365 A HA 0.464 4.784 4.320 0.001 0.000 0.273 365 A C 0.630 178.347 177.584 0.222 0.000 1.144 365 A CA -0.477 51.665 52.037 0.174 0.000 0.806 365 A CB -0.376 18.694 19.000 0.116 0.000 1.080 365 A HN 0.578 nan 8.150 nan 0.000 0.509 366 F N 3.482 123.497 119.950 0.110 0.000 2.120 366 F HA -0.283 4.245 4.527 0.000 0.000 0.300 366 F C 2.294 178.166 175.800 0.119 0.000 1.095 366 F CA 2.609 60.690 58.000 0.135 0.000 1.249 366 F CB -0.002 39.036 39.000 0.064 0.000 0.995 366 F HN 0.739 nan 8.300 nan 0.000 0.480 367 K N -0.776 119.630 120.400 0.009 0.000 2.209 367 K HA -0.157 4.164 4.320 0.001 0.000 0.204 367 K C 1.555 178.091 176.600 -0.108 0.000 1.048 367 K CA 1.769 57.999 56.287 -0.095 0.000 0.940 367 K CB -0.548 31.963 32.500 0.019 0.000 0.729 367 K HN 0.218 nan 8.250 nan 0.000 0.451 368 D N 1.366 121.722 120.400 -0.073 0.000 2.137 368 D HA -0.024 4.616 4.640 0.001 0.000 0.202 368 D C 2.081 178.268 176.300 -0.190 0.000 0.970 368 D CA 1.000 54.909 54.000 -0.152 0.000 0.837 368 D CB -0.104 40.582 40.800 -0.190 0.000 0.981 368 D HN 0.259 nan 8.370 nan 0.000 0.475 369 I N 0.773 121.292 120.570 -0.084 0.000 2.163 369 I HA -0.240 3.930 4.170 0.001 0.000 0.243 369 I C 2.518 178.575 176.117 -0.100 0.000 1.085 369 I CA 0.683 61.962 61.300 -0.034 0.000 1.347 369 I CB -0.331 37.736 38.000 0.112 0.000 1.044 369 I HN -0.134 nan 8.210 nan 0.000 0.408 370 V N 0.657 120.449 119.914 -0.203 0.000 2.295 370 V HA -0.253 3.867 4.120 0.001 0.000 0.246 370 V C 1.695 177.735 176.094 -0.089 0.000 1.049 370 V CA 1.466 63.647 62.300 -0.198 0.000 1.024 370 V CB -0.648 30.954 31.823 -0.367 0.000 0.648 370 V HN 0.373 nan 8.190 nan 0.000 0.447 375 Y N 2.048 122.411 120.300 0.106 0.000 2.314 375 Y HA 0.078 4.629 4.550 0.001 0.000 0.293 375 Y C 2.248 178.392 175.900 0.406 0.000 1.129 375 Y CA 2.195 60.483 58.100 0.314 0.000 1.201 375 Y CB -0.074 38.609 38.460 0.372 0.000 0.999 375 Y HN 0.082 nan 8.280 nan 0.000 0.541 376 G N -0.241 108.755 108.800 0.326 0.000 2.514 376 G HA2 -0.282 3.678 3.960 0.001 0.000 0.217 376 G HA3 -0.282 3.678 3.960 0.001 0.000 0.217 376 G C 1.344 176.348 174.900 0.174 0.000 1.198 376 G CA 1.407 46.658 45.100 0.251 0.000 0.780 376 G HN 0.477 nan 8.290 nan 0.000 0.565 377 E N -0.460 119.687 120.200 -0.088 0.000 2.498 377 E HA 0.310 4.661 4.350 0.001 0.000 0.203 377 E C 1.504 177.587 176.600 -0.862 0.000 1.013 377 E CA 0.185 56.397 56.400 -0.312 0.000 0.927 377 E CB 0.438 29.998 29.700 -0.234 0.000 1.012 377 E HN 0.431 nan 8.360 nan 0.000 0.482 378 G N 1.712 109.870 108.800 -1.070 0.000 2.179 378 G HA2 -0.289 3.672 3.960 0.001 0.000 0.257 378 G HA3 -0.289 3.672 3.960 0.001 0.000 0.257 378 G C 0.037 174.396 174.900 -0.902 0.000 1.010 378 G CA 0.466 44.543 45.100 -1.705 0.000 0.736 378 G HN 0.142 nan 8.290 nan 0.000 0.513 379 L N -2.138 118.781 121.223 -0.507 0.000 2.304 379 L HA 0.780 5.120 4.340 0.001 0.000 0.268 379 L C 1.086 177.848 176.870 -0.180 0.000 1.010 379 L CA -1.208 53.457 54.840 -0.292 0.000 0.813 379 L CB 1.544 43.477 42.059 -0.210 0.000 1.315 379 L HN -0.083 nan 8.230 nan 0.000 0.445 380 K N -0.133 120.201 120.400 -0.109 0.000 2.374 380 K HA 0.182 4.503 4.320 0.001 0.000 0.202 380 K C 0.088 176.673 176.600 -0.025 0.000 1.040 380 K CA -0.103 56.147 56.287 -0.061 0.000 1.085 380 K CB 0.248 32.720 32.500 -0.047 0.000 0.873 380 K HN 0.173 nan 8.250 nan 0.000 0.539 381 K N 0.000 120.389 120.400 -0.019 0.000 2.780 381 K HA 0.000 4.320 4.320 0.001 0.000 0.191 381 K CA 0.000 56.292 56.287 0.009 0.000 0.838 381 K CB 0.000 32.513 32.500 0.021 0.000 1.064 381 K HN 0.000 nan 8.250 nan 0.000 0.543