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 3h76_1_B DATA FIRST_RESID 1 DATA SEQUENCE GNPILAGLGF SLPKRQVSNH DLVGRINTSD EFIVERTGVR TRYHVEPEQA DATA SEQUENCE VSALMVPAAR QAIEAAGLLP EDIDLLLVNT LSPDHHDPSQ ACLIQPLLGL DATA SEQUENCE RHIPVLDIRA QCSGLLYGLQ MARGQILAGL ARHVLVVCGE VLSKRMDCSD DATA SEQUENCE RGRNLSILLG DGAGAVVVSA GESLEDGLLD LRLGADGNYF DLLMTAAPGS DATA SEQUENCE ASPTFLDENV LREGGGEFLM RGRPMFEHAS QTLVRIAGEM LAAHELTLDD DATA SEQUENCE IDHVICHQPN LRILDAVQEQ LGIPQHKFAV TVDRLGNMAS ASTPVTLAMF DATA SEQUENCE WPDIQPGQRV LVLTYGSGAT WGAALYRKP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 N N 1.498 120.195 118.700 -0.005 0.000 2.488 2 N HA 0.448 5.186 4.740 -0.003 0.000 0.274 2 N C -2.405 173.116 175.510 0.019 0.000 1.111 2 N CA -0.956 52.092 53.050 -0.003 0.000 0.974 2 N CB 1.173 39.638 38.487 -0.036 0.000 1.089 2 N HN 0.117 nan 8.380 nan 0.000 0.465 3 P HA 0.093 nan 4.420 nan 0.000 0.269 3 P C -0.229 177.153 177.300 0.138 0.000 1.217 3 P CA 0.116 63.260 63.100 0.074 0.000 0.783 3 P CB 0.523 32.265 31.700 0.070 0.000 0.898 4 I N -2.197 118.479 120.570 0.177 0.000 2.892 4 I HA 0.464 4.632 4.170 -0.003 0.000 0.306 4 I C -0.940 175.321 176.117 0.240 0.000 1.078 4 I CA -1.417 60.068 61.300 0.308 0.000 1.032 4 I CB 1.819 39.972 38.000 0.256 0.000 1.229 4 I HN 0.003 nan 8.210 nan 0.000 0.435 5 L N 4.060 125.423 121.223 0.233 0.000 2.334 5 L HA 0.377 4.716 4.340 -0.003 0.000 0.286 5 L C 1.298 178.174 176.870 0.009 0.000 1.108 5 L CA -0.223 54.577 54.840 -0.067 0.000 0.875 5 L CB 1.097 42.861 42.059 -0.492 0.000 1.246 5 L HN 0.936 nan 8.230 nan 0.000 0.439 6 A N 2.886 125.722 122.820 0.026 0.000 1.970 6 A HA 0.326 4.645 4.320 -0.003 0.000 0.216 6 A C 1.074 178.654 177.584 -0.006 0.000 1.170 6 A CA 1.032 53.102 52.037 0.056 0.000 0.645 6 A CB 0.031 19.072 19.000 0.069 0.000 0.816 6 A HN 0.686 nan 8.150 nan 0.000 0.447 7 G N -1.618 107.127 108.800 -0.091 0.000 2.690 7 G HA2 0.553 4.511 3.960 -0.003 0.000 0.293 7 G HA3 0.553 4.511 3.960 -0.003 0.000 0.293 7 G C -1.680 173.084 174.900 -0.228 0.000 1.399 7 G CA -0.475 44.549 45.100 -0.127 0.000 0.890 7 G HN 0.148 nan 8.290 nan 0.000 0.485 8 L N -0.089 120.992 121.223 -0.237 0.000 2.393 8 L HA 0.942 5.281 4.340 -0.003 0.000 0.260 8 L C 0.480 177.299 176.870 -0.085 0.000 1.002 8 L CA -0.248 54.447 54.840 -0.243 0.000 0.818 8 L CB 2.615 44.403 42.059 -0.451 0.000 1.369 8 L HN 1.013 nan 8.230 nan 0.000 0.412 9 G N 0.710 109.497 108.800 -0.021 0.000 2.677 9 G HA2 0.743 4.702 3.960 -0.003 0.000 0.291 9 G HA3 0.743 4.702 3.960 -0.003 0.000 0.291 9 G C -1.969 173.010 174.900 0.133 0.000 1.435 9 G CA -0.488 44.621 45.100 0.014 0.000 0.826 9 G HN 0.581 nan 8.290 nan 0.000 0.491 10 F N -1.152 118.769 119.950 -0.048 0.000 2.668 10 F HA 0.888 5.413 4.527 -0.003 0.000 0.309 10 F C -0.758 175.018 175.800 -0.039 0.000 1.117 10 F CA -1.289 56.689 58.000 -0.037 0.000 0.951 10 F CB 1.979 40.962 39.000 -0.027 0.000 1.323 10 F HN 0.774 nan 8.300 nan 0.000 0.451 11 S N 2.200 117.955 115.700 0.092 0.000 2.543 11 S HA 0.807 5.275 4.470 -0.003 0.000 0.271 11 S C -1.920 172.724 174.600 0.075 0.000 1.148 11 S CA -0.554 57.624 58.200 -0.036 0.000 0.914 11 S CB 1.160 64.325 63.200 -0.057 0.000 1.096 11 S HN 0.839 nan 8.310 nan 0.000 0.471 12 L N 4.045 125.282 121.223 0.023 0.000 2.354 12 L HA 0.630 4.968 4.340 -0.003 0.000 0.264 12 L C -2.271 174.602 176.870 0.005 0.000 1.008 12 L CA -2.407 52.445 54.840 0.020 0.000 0.819 12 L CB 2.342 44.345 42.059 -0.094 0.000 1.339 12 L HN 0.482 nan 8.230 nan 0.000 0.420 13 P HA 0.123 nan 4.420 nan 0.000 0.271 13 P C -0.182 177.198 177.300 0.133 0.000 1.233 13 P CA -0.474 62.700 63.100 0.124 0.000 0.789 13 P CB 0.598 32.419 31.700 0.203 0.000 0.951 14 K N 0.587 121.058 120.400 0.119 0.000 2.155 14 K HA -0.068 4.251 4.320 -0.003 0.000 0.203 14 K C 0.943 177.682 176.600 0.232 0.000 1.052 14 K CA 0.856 57.219 56.287 0.126 0.000 0.948 14 K CB -0.205 32.340 32.500 0.075 0.000 0.728 14 K HN 0.403 nan 8.250 nan 0.000 0.448 15 R N 2.734 123.366 120.500 0.219 0.000 2.242 15 R HA 0.021 4.360 4.340 -0.003 0.000 0.334 15 R C -0.201 176.167 176.300 0.112 0.000 1.071 15 R CA 0.008 56.201 56.100 0.156 0.000 0.922 15 R CB 0.300 30.661 30.300 0.101 0.000 1.023 15 R HN 0.073 nan 8.270 nan 0.000 0.458 16 Q N 3.679 123.474 119.800 -0.008 0.000 2.297 16 Q HA 0.133 4.472 4.340 -0.003 0.000 0.267 16 Q C -1.101 174.703 176.000 -0.327 0.000 1.006 16 Q CA -0.289 55.237 55.803 -0.462 0.000 0.896 16 Q CB 1.117 29.664 28.738 -0.319 0.000 1.186 16 Q HN 0.437 nan 8.270 nan 0.000 0.392 17 V N 4.897 124.541 119.914 -0.450 0.000 2.311 17 V HA 0.186 4.304 4.120 -0.003 0.000 0.275 17 V C 0.195 176.126 176.094 -0.270 0.000 1.022 17 V CA -0.467 61.626 62.300 -0.345 0.000 0.830 17 V CB 0.819 32.312 31.823 -0.550 0.000 1.012 17 V HN 0.915 nan 8.190 nan 0.000 0.452 18 S N 3.865 119.476 115.700 -0.148 0.000 2.645 18 S HA 0.238 4.706 4.470 -0.003 0.000 0.266 18 S C 1.075 175.630 174.600 -0.074 0.000 1.258 18 S CA -0.531 57.622 58.200 -0.078 0.000 0.990 18 S CB 0.715 63.935 63.200 0.032 0.000 0.967 18 S HN 0.578 nan 8.310 nan 0.000 0.556 19 N N 1.134 119.773 118.700 -0.102 0.000 2.149 19 N HA -0.128 4.611 4.740 -0.003 0.000 0.188 19 N C 1.585 176.995 175.510 -0.166 0.000 1.019 19 N CA 1.550 54.501 53.050 -0.164 0.000 0.857 19 N CB -0.758 37.576 38.487 -0.254 0.000 0.997 19 N HN 0.689 nan 8.380 nan 0.000 0.426 20 H N 0.235 119.291 119.070 -0.022 0.000 2.428 20 H HA -0.011 4.543 4.556 -0.003 0.000 0.296 20 H C 0.880 176.197 175.328 -0.018 0.000 1.062 20 H CA 0.850 56.889 56.048 -0.014 0.000 1.350 20 H CB -0.016 29.738 29.762 -0.014 0.000 1.403 20 H HN 0.210 nan 8.280 nan 0.000 0.533 21 D N 0.800 121.250 120.400 0.083 0.000 2.182 21 D HA -0.107 4.532 4.640 -0.003 0.000 0.201 21 D C 1.978 178.288 176.300 0.016 0.000 0.986 21 D CA 0.505 54.523 54.000 0.028 0.000 0.847 21 D CB -0.052 40.738 40.800 -0.016 0.000 0.942 21 D HN 0.177 nan 8.370 nan 0.000 0.467 22 L N 0.018 121.243 121.223 0.004 0.000 2.418 22 L HA -0.016 4.322 4.340 -0.003 0.000 0.218 22 L C 2.168 179.047 176.870 0.015 0.000 1.125 22 L CA 0.542 55.388 54.840 0.011 0.000 0.835 22 L CB -0.214 41.848 42.059 0.005 0.000 0.953 22 L HN -0.096 nan 8.230 nan 0.000 0.454 23 V N -0.501 119.423 119.914 0.017 0.000 2.515 23 V HA -0.128 3.991 4.120 -0.003 0.000 0.250 23 V C 2.275 178.378 176.094 0.015 0.000 1.058 23 V CA 1.648 63.957 62.300 0.015 0.000 1.064 23 V CB -1.021 30.820 31.823 0.030 0.000 0.675 23 V HN 0.546 nan 8.190 nan 0.000 0.461 24 G N -1.194 107.619 108.800 0.021 0.000 2.848 24 G HA2 -0.067 3.891 3.960 -0.003 0.000 0.208 24 G HA3 -0.067 3.891 3.960 -0.003 0.000 0.208 24 G C 1.486 176.394 174.900 0.014 0.000 1.152 24 G CA 0.508 45.618 45.100 0.017 0.000 0.789 24 G HN 0.464 nan 8.290 nan 0.000 0.531 25 R N -1.457 119.052 120.500 0.015 0.000 3.372 25 R HA 0.327 4.665 4.340 -0.003 0.000 0.150 25 R C -0.093 176.216 176.300 0.014 0.000 0.739 25 R CA -0.257 55.854 56.100 0.018 0.000 1.041 25 R CB 0.306 30.623 30.300 0.028 0.000 1.530 25 R HN 0.205 nan 8.270 nan 0.000 0.534 26 I N 2.522 123.100 120.570 0.014 0.000 2.428 26 I HA 0.222 4.391 4.170 -0.003 0.000 0.296 26 I C -0.708 175.402 176.117 -0.011 0.000 0.985 26 I CA -0.876 60.427 61.300 0.005 0.000 1.260 26 I CB 1.608 39.617 38.000 0.015 0.000 1.389 26 I HN 0.115 nan 8.210 nan 0.000 0.484 27 N N 3.878 122.562 118.700 -0.027 0.000 2.671 27 N HA 0.177 4.915 4.740 -0.003 0.000 0.274 27 N C -0.261 175.201 175.510 -0.081 0.000 1.188 27 N CA 0.052 53.074 53.050 -0.047 0.000 1.065 27 N CB 0.376 38.831 38.487 -0.053 0.000 1.415 27 N HN 0.656 nan 8.380 nan 0.000 0.511 28 T N -1.144 113.372 114.554 -0.063 0.000 2.590 28 T HA 0.719 5.068 4.350 -0.003 0.000 0.282 28 T C -1.224 173.455 174.700 -0.036 0.000 0.989 28 T CA -0.521 61.531 62.100 -0.081 0.000 1.091 28 T CB 0.629 69.483 68.868 -0.024 0.000 1.460 28 T HN 0.296 nan 8.240 nan 0.000 0.499 29 S N -0.261 115.446 115.700 0.011 0.000 2.579 29 S HA 0.403 4.872 4.470 -0.003 0.000 0.272 29 S C 0.366 174.966 174.600 0.001 0.000 1.141 29 S CA -0.134 58.074 58.200 0.013 0.000 0.843 29 S CB 1.440 64.659 63.200 0.032 0.000 1.122 29 S HN 0.792 nan 8.310 nan 0.000 0.468 30 D N 0.901 121.234 120.400 -0.112 0.000 2.172 30 D HA -0.179 4.460 4.640 -0.003 0.000 0.196 30 D C 1.364 177.617 176.300 -0.079 0.000 0.999 30 D CA 2.146 56.016 54.000 -0.217 0.000 0.856 30 D CB 0.048 40.541 40.800 -0.511 0.000 0.934 30 D HN 0.615 nan 8.370 nan 0.000 0.453 31 E N -0.630 119.565 120.200 -0.008 0.000 2.047 31 E HA -0.074 4.274 4.350 -0.003 0.000 0.191 31 E C 1.763 178.390 176.600 0.046 0.000 0.987 31 E CA 0.687 57.101 56.400 0.023 0.000 0.799 31 E CB -0.619 29.109 29.700 0.046 0.000 0.752 31 E HN 0.414 nan 8.360 nan 0.000 0.449 32 F N 0.801 120.722 119.950 -0.049 0.000 2.102 32 F HA -0.139 4.386 4.527 -0.003 0.000 0.298 32 F C 1.937 177.706 175.800 -0.051 0.000 1.105 32 F CA 1.320 59.294 58.000 -0.045 0.000 1.239 32 F CB -0.175 38.802 39.000 -0.039 0.000 0.991 32 F HN -0.050 nan 8.300 nan 0.000 0.474 33 I N -0.661 119.958 120.570 0.082 0.000 2.127 33 I HA -0.332 3.836 4.170 -0.003 0.000 0.241 33 I C 2.258 178.303 176.117 -0.119 0.000 1.075 33 I CA 1.402 62.691 61.300 -0.018 0.000 1.334 33 I CB -0.781 37.226 38.000 0.012 0.000 1.040 33 I HN -0.019 nan 8.210 nan 0.000 0.405 34 V N 0.900 120.754 119.914 -0.100 0.000 2.343 34 V HA -0.283 3.836 4.120 -0.003 0.000 0.247 34 V C 2.532 178.548 176.094 -0.130 0.000 1.051 34 V CA 2.298 64.540 62.300 -0.096 0.000 1.036 34 V CB -0.708 31.075 31.823 -0.068 0.000 0.654 34 V HN 0.499 nan 8.190 nan 0.000 0.451 35 E N 0.695 120.794 120.200 -0.169 0.000 2.047 35 E HA -0.205 4.144 4.350 -0.003 0.000 0.191 35 E C 2.368 178.803 176.600 -0.275 0.000 0.987 35 E CA 1.484 57.766 56.400 -0.197 0.000 0.799 35 E CB -0.314 29.277 29.700 -0.181 0.000 0.752 35 E HN 0.382 nan 8.360 nan 0.000 0.449 36 R N -0.814 119.422 120.500 -0.440 0.000 2.200 36 R HA 0.011 4.350 4.340 -0.003 0.000 0.208 36 R C 1.451 177.591 176.300 -0.267 0.000 1.033 36 R CA 1.646 57.471 56.100 -0.459 0.000 1.000 36 R CB 0.138 29.933 30.300 -0.842 0.000 0.906 36 R HN 0.478 nan 8.270 nan 0.000 0.462 37 T N -6.095 108.337 114.554 -0.203 0.000 2.980 37 T HA 0.190 4.538 4.350 -0.003 0.000 0.252 37 T C 1.242 175.888 174.700 -0.089 0.000 0.962 37 T CA 0.692 62.721 62.100 -0.119 0.000 0.932 37 T CB 0.927 69.746 68.868 -0.081 0.000 1.188 37 T HN 0.229 nan 8.240 nan 0.000 0.500 38 G N 1.321 110.064 108.800 -0.095 0.000 2.184 38 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.264 38 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.264 38 G C 0.126 174.997 174.900 -0.049 0.000 0.975 38 G CA 0.114 45.174 45.100 -0.068 0.000 0.642 38 G HN 0.808 nan 8.290 nan 0.000 0.536 39 V N 1.271 121.155 119.914 -0.050 0.000 2.637 39 V HA 0.397 4.515 4.120 -0.003 0.000 0.296 39 V C 1.524 177.593 176.094 -0.043 0.000 1.046 39 V CA 0.249 62.528 62.300 -0.036 0.000 1.066 39 V CB 1.421 33.227 31.823 -0.029 0.000 0.968 39 V HN 0.352 nan 8.190 nan 0.000 0.483 40 R N 2.012 122.491 120.500 -0.035 0.000 2.243 40 R HA 0.226 4.564 4.340 -0.003 0.000 0.193 40 R C 0.564 176.827 176.300 -0.062 0.000 0.933 40 R CA 0.929 57.006 56.100 -0.038 0.000 1.105 40 R CB 0.405 30.698 30.300 -0.011 0.000 1.169 40 R HN 0.833 nan 8.270 nan 0.000 0.599 41 T N -0.292 114.217 114.554 -0.074 0.000 2.868 41 T HA 0.769 5.117 4.350 -0.003 0.000 0.306 41 T C -0.915 173.678 174.700 -0.178 0.000 1.224 41 T CA -1.028 60.975 62.100 -0.161 0.000 1.012 41 T CB 2.768 71.513 68.868 -0.205 0.000 1.221 41 T HN -0.007 nan 8.240 nan 0.000 0.499 42 R N -0.361 119.951 120.500 -0.315 0.000 2.817 42 R HA 0.720 5.059 4.340 -0.003 0.000 0.268 42 R C -1.815 174.173 176.300 -0.520 0.000 1.027 42 R CA -0.980 54.980 56.100 -0.234 0.000 0.928 42 R CB 0.638 30.893 30.300 -0.075 0.000 1.228 42 R HN 0.689 nan 8.270 nan 0.000 0.469 43 Y N -0.141 120.176 120.300 0.029 0.000 2.360 43 Y HA 0.468 5.016 4.550 -0.003 0.000 0.337 43 Y C 0.068 176.117 175.900 0.248 0.000 1.039 43 Y CA -0.279 57.861 58.100 0.067 0.000 1.109 43 Y CB 1.786 40.297 38.460 0.084 0.000 1.201 43 Y HN 0.356 nan 8.280 nan 0.000 0.458 44 H N 1.306 120.458 119.070 0.136 0.000 2.600 44 H HA 0.504 5.059 4.556 -0.002 0.000 0.357 44 H C -0.650 174.733 175.328 0.092 0.000 1.106 44 H CA -1.469 54.633 56.048 0.091 0.000 1.193 44 H CB 2.041 31.832 29.762 0.048 0.000 1.594 44 H HN 0.575 nan 8.280 nan 0.000 0.526 45 V N 0.312 120.324 119.914 0.162 0.000 3.051 45 V HA 0.100 4.219 4.120 -0.003 0.000 0.306 45 V C 0.568 176.714 176.094 0.086 0.000 1.083 45 V CA -0.808 61.552 62.300 0.100 0.000 1.104 45 V CB 0.882 32.736 31.823 0.052 0.000 1.027 45 V HN 0.658 nan 8.190 nan 0.000 0.483 46 E N 3.099 123.339 120.200 0.066 0.000 2.398 46 E HA 0.175 4.523 4.350 -0.003 0.000 0.263 46 E C -1.730 174.890 176.600 0.033 0.000 1.046 46 E CA -2.124 54.306 56.400 0.050 0.000 0.908 46 E CB 0.519 30.244 29.700 0.042 0.000 0.963 46 E HN 0.553 nan 8.360 nan 0.000 0.431 47 P HA -0.173 nan 4.420 nan 0.000 0.219 47 P C 0.244 177.550 177.300 0.011 0.000 1.144 47 P CA 1.335 64.445 63.100 0.016 0.000 0.806 47 P CB 0.304 32.015 31.700 0.018 0.000 0.771 48 E N -1.518 118.690 120.200 0.014 0.000 2.478 48 E HA 0.001 4.349 4.350 -0.003 0.000 0.194 48 E C 0.554 177.158 176.600 0.007 0.000 1.045 48 E CA 0.392 56.799 56.400 0.012 0.000 0.868 48 E CB -0.304 29.405 29.700 0.015 0.000 0.885 48 E HN 0.455 nan 8.360 nan 0.000 0.505 49 Q N 0.202 120.005 119.800 0.006 0.000 2.266 49 Q HA 0.700 5.039 4.340 -0.003 0.000 0.261 49 Q C -0.632 175.360 176.000 -0.014 0.000 0.985 49 Q CA -0.812 54.991 55.803 0.001 0.000 0.873 49 Q CB 2.095 30.841 28.738 0.012 0.000 1.306 49 Q HN 0.137 nan 8.270 nan 0.000 0.447 50 A N 1.081 123.885 122.820 -0.027 0.000 2.312 50 A HA 0.408 4.726 4.320 -0.003 0.000 0.310 50 A C 0.577 178.143 177.584 -0.031 0.000 1.139 50 A CA -0.633 51.375 52.037 -0.049 0.000 0.886 50 A CB 0.762 19.705 19.000 -0.095 0.000 1.350 50 A HN 0.582 nan 8.150 nan 0.000 0.479 51 V N 0.857 120.749 119.914 -0.036 0.000 2.490 51 V HA -0.188 3.930 4.120 -0.003 0.000 0.250 51 V C 2.540 178.628 176.094 -0.010 0.000 1.061 51 V CA 3.162 65.453 62.300 -0.015 0.000 1.064 51 V CB -0.772 31.044 31.823 -0.012 0.000 0.670 51 V HN 1.139 nan 8.190 nan 0.000 0.461 52 S N 0.717 116.405 115.700 -0.020 0.000 2.419 52 S HA -0.170 4.299 4.470 -0.003 0.000 0.235 52 S C 2.057 176.653 174.600 -0.006 0.000 1.019 52 S CA 1.410 59.604 58.200 -0.011 0.000 0.982 52 S CB -0.728 62.467 63.200 -0.010 0.000 0.789 52 S HN 0.824 nan 8.310 nan 0.000 0.490 53 A N 1.042 123.859 122.820 -0.006 0.000 2.015 53 A HA 0.199 4.518 4.320 -0.003 0.000 0.219 53 A C 2.090 179.673 177.584 -0.002 0.000 1.163 53 A CA 1.058 53.093 52.037 -0.002 0.000 0.646 53 A CB -0.465 18.537 19.000 0.002 0.000 0.806 53 A HN 0.461 nan 8.150 nan 0.000 0.448 54 L N -1.199 120.026 121.223 0.004 0.000 2.168 54 L HA 0.108 4.446 4.340 -0.003 0.000 0.203 54 L C 2.598 179.469 176.870 0.002 0.000 1.078 54 L CA 1.450 56.295 54.840 0.008 0.000 0.780 54 L CB -0.977 41.099 42.059 0.028 0.000 0.939 54 L HN 0.352 nan 8.230 nan 0.000 0.451 55 M N -1.541 118.061 119.600 0.003 0.000 2.117 55 M HA -0.183 4.296 4.480 -0.003 0.000 0.262 55 M C 2.200 178.495 176.300 -0.009 0.000 1.065 55 M CA 1.253 56.554 55.300 0.001 0.000 1.114 55 M CB -0.387 32.215 32.600 0.002 0.000 1.361 55 M HN 0.051 nan 8.290 nan 0.000 0.408 56 V N 1.094 121.002 119.914 -0.011 0.000 2.237 56 V HA -0.182 3.936 4.120 -0.003 0.000 0.245 56 V C -0.485 175.591 176.094 -0.029 0.000 1.046 56 V CA 2.147 64.438 62.300 -0.016 0.000 1.007 56 V CB -2.190 29.626 31.823 -0.012 0.000 0.638 56 V HN 0.301 nan 8.190 nan 0.000 0.445 57 P HA -0.141 nan 4.420 nan 0.000 0.218 57 P C 1.610 178.864 177.300 -0.077 0.000 1.149 57 P CA 2.125 65.188 63.100 -0.061 0.000 0.817 57 P CB -0.096 31.561 31.700 -0.072 0.000 0.785 58 A N 0.831 123.613 122.820 -0.063 0.000 1.883 58 A HA -0.123 4.195 4.320 -0.003 0.000 0.217 58 A C 2.524 180.081 177.584 -0.046 0.000 1.186 58 A CA 2.499 54.503 52.037 -0.055 0.000 0.624 58 A CB -1.575 17.421 19.000 -0.007 0.000 0.822 58 A HN 0.246 nan 8.150 nan 0.000 0.444 59 A N -0.543 122.256 122.820 -0.035 0.000 1.873 59 A HA -0.133 4.185 4.320 -0.003 0.000 0.215 59 A C 2.228 179.787 177.584 -0.042 0.000 1.186 59 A CA 1.492 53.509 52.037 -0.033 0.000 0.616 59 A CB -0.507 18.480 19.000 -0.022 0.000 0.823 59 A HN 0.528 nan 8.150 nan 0.000 0.442 60 R N -0.742 119.732 120.500 -0.043 0.000 2.096 60 R HA -0.236 4.103 4.340 -0.003 0.000 0.240 60 R C 2.597 178.862 176.300 -0.058 0.000 1.139 60 R CA 1.941 58.013 56.100 -0.047 0.000 0.952 60 R CB -0.364 29.909 30.300 -0.045 0.000 0.854 60 R HN 0.811 nan 8.270 nan 0.000 0.436 61 Q N 0.185 119.941 119.800 -0.073 0.000 2.050 61 Q HA -0.181 4.157 4.340 -0.003 0.000 0.202 61 Q C 2.057 178.015 176.000 -0.070 0.000 0.980 61 Q CA 1.791 57.543 55.803 -0.084 0.000 0.840 61 Q CB -0.124 28.537 28.738 -0.128 0.000 0.898 61 Q HN 0.386 nan 8.270 nan 0.000 0.424 62 A N 1.010 123.789 122.820 -0.068 0.000 1.883 62 A HA -0.196 4.122 4.320 -0.003 0.000 0.217 62 A C 2.035 179.577 177.584 -0.070 0.000 1.186 62 A CA 1.592 53.585 52.037 -0.074 0.000 0.624 62 A CB -0.804 18.150 19.000 -0.076 0.000 0.822 62 A HN 0.513 nan 8.150 nan 0.000 0.444 63 I N -0.624 119.908 120.570 -0.063 0.000 2.163 63 I HA -0.282 3.887 4.170 -0.003 0.000 0.243 63 I C 2.636 178.714 176.117 -0.066 0.000 1.085 63 I CA 2.002 63.261 61.300 -0.067 0.000 1.347 63 I CB -0.339 37.628 38.000 -0.056 0.000 1.044 63 I HN 0.582 nan 8.210 nan 0.000 0.408 64 E N 1.371 121.538 120.200 -0.055 0.000 2.158 64 E HA -0.172 4.177 4.350 -0.003 0.000 0.191 64 E C 2.262 178.840 176.600 -0.038 0.000 0.982 64 E CA 0.964 57.336 56.400 -0.046 0.000 0.823 64 E CB 0.020 29.695 29.700 -0.043 0.000 0.766 64 E HN 0.448 nan 8.360 nan 0.000 0.468 65 A N 1.241 124.039 122.820 -0.038 0.000 1.978 65 A HA -0.098 4.221 4.320 -0.003 0.000 0.220 65 A C 2.273 179.849 177.584 -0.014 0.000 1.170 65 A CA 1.660 53.685 52.037 -0.019 0.000 0.636 65 A CB -0.566 18.418 19.000 -0.026 0.000 0.810 65 A HN 0.381 nan 8.150 nan 0.000 0.448 66 A N -1.787 121.011 122.820 -0.038 0.000 2.238 66 A HA 0.406 4.724 4.320 -0.003 0.000 0.208 66 A C 1.824 179.382 177.584 -0.043 0.000 1.177 66 A CA 1.163 53.176 52.037 -0.038 0.000 0.804 66 A CB -1.007 17.949 19.000 -0.074 0.000 0.823 66 A HN 1.887 nan 8.150 nan 0.000 0.482 67 G N -1.150 107.627 108.800 -0.039 0.000 2.168 67 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.257 67 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.257 67 G C 0.135 174.997 174.900 -0.064 0.000 0.997 67 G CA 0.766 45.844 45.100 -0.037 0.000 0.708 67 G HN 0.475 nan 8.290 nan 0.000 0.520 68 L N -1.294 119.871 121.223 -0.098 0.000 2.397 68 L HA 0.832 5.171 4.340 -0.003 0.000 0.266 68 L C 0.913 177.732 176.870 -0.085 0.000 1.040 68 L CA -1.285 53.477 54.840 -0.130 0.000 0.800 68 L CB 1.077 42.993 42.059 -0.237 0.000 1.324 68 L HN 0.033 nan 8.230 nan 0.000 0.469 69 L N -0.382 120.795 121.223 -0.077 0.000 2.301 69 L HA 0.403 4.741 4.340 -0.003 0.000 0.264 69 L C -1.815 175.028 176.870 -0.045 0.000 1.016 69 L CA -1.564 53.246 54.840 -0.050 0.000 0.821 69 L CB 1.804 43.843 42.059 -0.033 0.000 1.346 69 L HN 0.256 nan 8.230 nan 0.000 0.429 70 P HA -0.172 nan 4.420 nan 0.000 0.217 70 P C 0.751 178.047 177.300 -0.007 0.000 1.148 70 P CA 1.116 64.205 63.100 -0.018 0.000 0.828 70 P CB 0.267 31.961 31.700 -0.010 0.000 0.783 71 E N -0.657 119.539 120.200 -0.008 0.000 2.267 71 E HA -0.167 4.181 4.350 -0.003 0.000 0.197 71 E C 1.398 178.006 176.600 0.014 0.000 0.998 71 E CA 1.014 57.414 56.400 0.001 0.000 0.830 71 E CB -0.769 28.928 29.700 -0.005 0.000 0.751 71 E HN 0.339 nan 8.360 nan 0.000 0.491 72 D N -0.209 120.193 120.400 0.004 0.000 2.317 72 D HA -0.045 4.594 4.640 -0.003 0.000 0.211 72 D C 0.207 176.563 176.300 0.093 0.000 0.966 72 D CA 0.365 54.385 54.000 0.034 0.000 0.876 72 D CB 0.161 40.910 40.800 -0.085 0.000 0.927 72 D HN 0.122 nan 8.370 nan 0.000 0.519 73 I N 1.808 122.409 120.570 0.052 0.000 2.441 73 I HA 0.000 4.169 4.170 -0.003 0.000 0.287 73 I C 1.119 177.281 176.117 0.074 0.000 1.049 73 I CA -0.045 61.299 61.300 0.073 0.000 1.381 73 I CB 0.987 39.008 38.000 0.035 0.000 1.409 73 I HN -0.195 nan 8.210 nan 0.000 0.523 74 D N 4.615 125.063 120.400 0.081 0.000 2.366 74 D HA 0.164 4.802 4.640 -0.003 0.000 0.205 74 D C 0.145 176.468 176.300 0.039 0.000 1.022 74 D CA 0.563 54.595 54.000 0.053 0.000 0.868 74 D CB 1.002 41.825 40.800 0.037 0.000 0.953 74 D HN 0.233 nan 8.370 nan 0.000 0.514 75 L N 0.637 121.884 121.223 0.040 0.000 2.545 75 L HA 0.427 4.766 4.340 -0.003 0.000 0.258 75 L C -2.273 174.614 176.870 0.029 0.000 0.942 75 L CA -1.005 53.853 54.840 0.030 0.000 0.855 75 L CB 2.305 44.379 42.059 0.025 0.000 1.374 75 L HN -0.202 nan 8.230 nan 0.000 0.411 76 L N 4.640 125.877 121.223 0.023 0.000 2.409 76 L HA 0.778 5.116 4.340 -0.003 0.000 0.272 76 L C -1.967 174.913 176.870 0.016 0.000 0.980 76 L CA -0.285 54.566 54.840 0.018 0.000 0.826 76 L CB 1.756 43.825 42.059 0.017 0.000 1.268 76 L HN 0.562 nan 8.230 nan 0.000 0.407 77 L N 5.954 127.186 121.223 0.015 0.000 2.341 77 L HA 0.815 5.154 4.340 -0.003 0.000 0.278 77 L C -0.574 176.303 176.870 0.012 0.000 1.005 77 L CA -0.876 53.973 54.840 0.015 0.000 0.818 77 L CB 1.965 44.037 42.059 0.021 0.000 1.259 77 L HN 0.529 nan 8.230 nan 0.000 0.418 78 V N 2.570 122.489 119.914 0.009 0.000 2.588 78 V HA 0.557 4.676 4.120 -0.003 0.000 0.304 78 V C -1.169 174.927 176.094 0.003 0.000 1.042 78 V CA -0.343 61.961 62.300 0.006 0.000 0.877 78 V CB 1.914 33.739 31.823 0.003 0.000 0.996 78 V HN 0.863 nan 8.190 nan 0.000 0.425 79 N N 3.800 122.501 118.700 0.002 0.000 2.408 79 N HA 0.567 5.305 4.740 -0.003 0.000 0.280 79 N C -1.082 174.426 175.510 -0.004 0.000 1.002 79 N CA 0.061 53.107 53.050 -0.006 0.000 0.907 79 N CB 1.956 40.437 38.487 -0.009 0.000 1.161 79 N HN 0.967 nan 8.380 nan 0.000 0.488 80 T N 2.372 116.921 114.554 -0.008 0.000 2.957 80 T HA 0.323 4.672 4.350 -0.003 0.000 0.336 80 T C -0.076 174.624 174.700 0.000 0.000 1.462 80 T CA -0.522 61.579 62.100 0.002 0.000 1.073 80 T CB 0.493 69.362 68.868 0.001 0.000 1.319 80 T HN 0.344 nan 8.240 nan 0.000 0.485 81 L N 2.156 123.392 121.223 0.021 0.000 2.818 81 L HA 0.563 4.902 4.340 -0.003 0.000 0.243 81 L C 0.740 177.628 176.870 0.031 0.000 1.185 81 L CA -0.179 54.678 54.840 0.030 0.000 0.988 81 L CB -0.025 42.074 42.059 0.067 0.000 1.292 81 L HN 0.492 nan 8.230 nan 0.000 0.519 82 S N -1.143 114.571 115.700 0.022 0.000 2.474 82 S HA 0.526 4.995 4.470 -0.003 0.000 0.224 82 S C -2.579 172.012 174.600 -0.015 0.000 1.209 82 S CA -0.904 57.299 58.200 0.006 0.000 1.212 82 S CB -0.247 62.967 63.200 0.023 0.000 1.137 82 S HN 0.164 nan 8.310 nan 0.000 0.446 83 P HA 0.214 nan 4.420 nan 0.000 0.270 83 P C -0.017 177.238 177.300 -0.074 0.000 1.223 83 P CA 0.041 63.120 63.100 -0.035 0.000 0.785 83 P CB 0.697 32.380 31.700 -0.029 0.000 0.923 84 D N -0.533 119.793 120.400 -0.123 0.000 2.149 84 D HA -0.154 4.484 4.640 -0.003 0.000 0.194 84 D C 0.732 176.731 176.300 -0.502 0.000 1.001 84 D CA 1.862 55.673 54.000 -0.315 0.000 0.849 84 D CB -0.206 40.362 40.800 -0.386 0.000 0.939 84 D HN 0.508 nan 8.370 nan 0.000 0.449 85 H N -2.470 116.616 119.070 0.027 0.000 2.907 85 H HA 0.154 4.708 4.556 -0.002 0.000 0.361 85 H C 1.048 176.419 175.328 0.072 0.000 1.194 85 H CA -0.609 55.471 56.048 0.053 0.000 1.152 85 H CB 1.122 30.913 29.762 0.047 0.000 1.867 85 H HN -0.037 nan 8.280 nan 0.000 0.561 86 H N 0.866 120.042 119.070 0.177 0.000 2.333 86 H HA -0.072 4.482 4.556 -0.004 0.000 0.302 86 H C -0.630 174.762 175.328 0.107 0.000 1.075 86 H CA 1.782 57.907 56.048 0.129 0.000 1.348 86 H CB 0.635 30.489 29.762 0.154 0.000 1.393 86 H HN 0.784 nan 8.280 nan 0.000 0.509 87 D N -0.715 119.785 120.400 0.166 0.000 2.623 87 D HA 0.295 4.934 4.640 -0.003 0.000 0.241 87 D C -2.413 173.929 176.300 0.070 0.000 1.241 87 D CA -1.407 52.638 54.000 0.074 0.000 0.788 87 D CB 1.327 42.182 40.800 0.091 0.000 1.413 87 D HN 0.040 nan 8.370 nan 0.000 0.429 88 P HA 0.234 nan 4.420 nan 0.000 0.289 88 P C -0.115 177.195 177.300 0.016 0.000 1.299 88 P CA -0.610 62.500 63.100 0.016 0.000 0.766 88 P CB 0.186 31.889 31.700 0.004 0.000 1.226 89 S N -0.957 114.744 115.700 0.002 0.000 2.566 89 S HA -0.080 4.388 4.470 -0.003 0.000 0.280 89 S C 1.262 175.868 174.600 0.010 0.000 1.343 89 S CA -0.017 58.181 58.200 -0.003 0.000 1.036 89 S CB 0.532 63.728 63.200 -0.006 0.000 0.866 89 S HN 0.531 nan 8.310 nan 0.000 0.526 90 Q N 2.604 122.407 119.800 0.004 0.000 2.124 90 Q HA -0.058 4.281 4.340 -0.003 0.000 0.202 90 Q C 2.212 178.217 176.000 0.009 0.000 0.977 90 Q CA 2.225 58.033 55.803 0.008 0.000 0.850 90 Q CB -1.072 27.664 28.738 -0.003 0.000 0.901 90 Q HN 0.962 nan 8.270 nan 0.000 0.429 91 A N -0.418 122.404 122.820 0.005 0.000 1.883 91 A HA -0.248 4.070 4.320 -0.003 0.000 0.217 91 A C 2.456 180.044 177.584 0.006 0.000 1.186 91 A CA 1.647 53.687 52.037 0.005 0.000 0.624 91 A CB -1.288 17.715 19.000 0.005 0.000 0.822 91 A HN 0.618 nan 8.150 nan 0.000 0.444 92 C N -1.225 118.077 119.300 0.003 0.000 2.398 92 C HA -0.125 4.333 4.460 -0.003 0.000 0.276 92 C C 2.600 177.593 174.990 0.005 0.000 1.222 92 C CA 1.168 60.185 59.018 -0.002 0.000 1.746 92 C CB -1.605 26.131 27.740 -0.006 0.000 2.039 92 C HN 0.713 nan 8.230 nan 0.000 0.470 93 L N 1.306 122.541 121.223 0.019 0.000 2.083 93 L HA -0.102 4.236 4.340 -0.003 0.000 0.209 93 L C 2.173 179.056 176.870 0.022 0.000 1.083 93 L CA 1.940 56.800 54.840 0.032 0.000 0.752 93 L CB -0.308 41.785 42.059 0.058 0.000 0.899 93 L HN 0.551 nan 8.230 nan 0.000 0.433 94 I N -4.099 116.479 120.570 0.015 0.000 3.783 94 I HA -0.029 4.139 4.170 -0.003 0.000 0.310 94 I C 2.210 178.334 176.117 0.011 0.000 1.274 94 I CA 0.351 61.658 61.300 0.011 0.000 1.294 94 I CB -0.407 37.597 38.000 0.007 0.000 1.051 94 I HN 0.344 nan 8.210 nan 0.000 0.435 95 Q N 2.788 122.595 119.800 0.012 0.000 2.014 95 Q HA -0.149 4.189 4.340 -0.003 0.000 0.207 95 Q C -0.482 175.533 176.000 0.024 0.000 0.993 95 Q CA 2.873 58.686 55.803 0.016 0.000 0.850 95 Q CB -0.928 27.817 28.738 0.011 0.000 0.916 95 Q HN 0.396 nan 8.270 nan 0.000 0.417 96 P HA -0.092 nan 4.420 nan 0.000 0.225 96 P C 1.202 178.515 177.300 0.022 0.000 1.156 96 P CA 0.917 64.034 63.100 0.028 0.000 0.787 96 P CB -0.066 31.646 31.700 0.020 0.000 0.802 97 L N -1.004 120.229 121.223 0.016 0.000 2.191 97 L HA -0.086 4.253 4.340 -0.003 0.000 0.212 97 L C 2.452 179.326 176.870 0.008 0.000 1.103 97 L CA 1.144 55.991 54.840 0.011 0.000 0.769 97 L CB -0.683 41.382 42.059 0.009 0.000 0.908 97 L HN -0.056 nan 8.230 nan 0.000 0.438 98 L N -0.708 120.521 121.223 0.009 0.000 2.567 98 L HA 0.162 4.501 4.340 -0.003 0.000 0.225 98 L C 1.329 178.204 176.870 0.008 0.000 1.119 98 L CA 0.392 55.234 54.840 0.005 0.000 0.871 98 L CB -0.145 41.915 42.059 0.003 0.000 1.036 98 L HN 0.423 nan 8.230 nan 0.000 0.459 99 G N 0.965 109.776 108.800 0.018 0.000 2.221 99 G HA2 -0.268 3.691 3.960 -0.003 0.000 0.265 99 G HA3 -0.268 3.691 3.960 -0.003 0.000 0.265 99 G C 0.201 175.118 174.900 0.029 0.000 1.041 99 G CA -0.082 45.032 45.100 0.023 0.000 0.807 99 G HN 0.213 nan 8.290 nan 0.000 0.502 100 L N -0.724 120.523 121.223 0.040 0.000 2.453 100 L HA 0.418 4.756 4.340 -0.003 0.000 0.261 100 L C 1.739 178.656 176.870 0.078 0.000 1.179 100 L CA -0.775 54.093 54.840 0.047 0.000 0.813 100 L CB 0.352 42.438 42.059 0.046 0.000 1.110 100 L HN 0.225 nan 8.230 nan 0.000 0.466 101 R N -0.261 120.275 120.500 0.061 0.000 2.840 101 R HA 0.082 4.421 4.340 -0.003 0.000 0.282 101 R C -0.103 176.313 176.300 0.193 0.000 1.133 101 R CA -0.303 55.837 56.100 0.066 0.000 1.208 101 R CB 0.109 30.416 30.300 0.012 0.000 1.160 101 R HN 0.540 nan 8.270 nan 0.000 0.576 102 H N 1.234 120.308 119.070 0.007 0.000 2.745 102 H HA 0.135 4.690 4.556 -0.003 0.000 0.235 102 H C -0.012 175.320 175.328 0.007 0.000 1.815 102 H CA -0.573 55.479 56.048 0.006 0.000 1.321 102 H CB -0.484 29.281 29.762 0.005 0.000 1.716 102 H HN 0.317 nan 8.280 nan 0.000 0.546 103 I N -0.992 119.650 120.570 0.121 0.000 2.783 103 I HA 0.441 4.609 4.170 -0.003 0.000 0.312 103 I C -2.214 173.932 176.117 0.048 0.000 0.988 103 I CA -2.980 58.361 61.300 0.068 0.000 1.182 103 I CB 0.686 38.719 38.000 0.054 0.000 1.368 103 I HN 0.062 nan 8.210 nan 0.000 0.511 104 P HA 0.066 nan 4.420 nan 0.000 0.262 104 P C -0.666 176.646 177.300 0.020 0.000 1.182 104 P CA 0.114 63.227 63.100 0.022 0.000 0.761 104 P CB 0.656 32.367 31.700 0.019 0.000 0.795 105 V N 2.620 122.541 119.914 0.012 0.000 2.888 105 V HA 0.849 4.967 4.120 -0.003 0.000 0.309 105 V C -0.729 175.369 176.094 0.006 0.000 1.114 105 V CA -1.100 61.207 62.300 0.011 0.000 0.940 105 V CB 1.795 33.624 31.823 0.010 0.000 1.021 105 V HN 0.577 nan 8.190 nan 0.000 0.426 106 L N 0.319 121.546 121.223 0.007 0.000 2.582 106 L HA 0.882 5.220 4.340 -0.003 0.000 0.257 106 L C -1.452 175.421 176.870 0.004 0.000 0.974 106 L CA -0.553 54.290 54.840 0.005 0.000 0.851 106 L CB 2.320 44.383 42.059 0.007 0.000 1.424 106 L HN 0.544 nan 8.230 nan 0.000 0.412 107 D N 2.009 122.409 120.400 -0.000 0.000 2.277 107 D HA 0.693 5.331 4.640 -0.003 0.000 0.250 107 D C -0.306 175.994 176.300 0.000 0.000 1.032 107 D CA -0.012 53.986 54.000 -0.003 0.000 0.947 107 D CB 2.197 42.989 40.800 -0.013 0.000 1.159 107 D HN 0.772 nan 8.370 nan 0.000 0.460 108 I N -2.453 118.117 120.570 -0.000 0.000 2.846 108 I HA 0.618 4.786 4.170 -0.003 0.000 0.307 108 I C -0.851 175.249 176.117 -0.027 0.000 1.053 108 I CA -0.974 60.325 61.300 -0.002 0.000 1.050 108 I CB 2.045 40.058 38.000 0.021 0.000 1.239 108 I HN -0.124 nan 8.210 nan 0.000 0.439 109 R N 4.211 124.684 120.500 -0.046 0.000 2.310 109 R HA 0.590 4.928 4.340 -0.003 0.000 0.316 109 R C -0.404 175.798 176.300 -0.164 0.000 1.004 109 R CA -0.533 55.520 56.100 -0.077 0.000 0.900 109 R CB 1.203 31.475 30.300 -0.047 0.000 1.152 109 R HN 0.885 nan 8.270 nan 0.000 0.513 110 A N 2.199 124.874 122.820 -0.242 0.000 2.605 110 A HA 0.243 4.562 4.320 -0.003 0.000 0.292 110 A C 0.152 177.498 177.584 -0.398 0.000 1.055 110 A CA -0.282 51.449 52.037 -0.510 0.000 0.969 110 A CB 0.227 18.706 19.000 -0.868 0.000 1.236 110 A HN 0.620 nan 8.150 nan 0.000 0.534 111 Q N -1.617 118.046 119.800 -0.228 0.000 1.669 111 Q HA -0.296 4.043 4.340 -0.003 0.000 0.383 111 Q C 1.170 177.096 176.000 -0.123 0.000 0.879 111 Q CA 2.264 57.970 55.803 -0.162 0.000 0.787 111 Q CB -1.623 26.997 28.738 -0.197 0.000 3.896 111 Q HN 0.680 nan 8.270 nan 0.000 0.687 112 C N -0.162 119.074 119.300 -0.106 0.000 2.539 112 C HA 0.080 4.539 4.460 -0.003 0.000 0.271 112 C C 1.807 176.784 174.990 -0.022 0.000 1.412 112 C CA 0.629 59.633 59.018 -0.022 0.000 1.729 112 C CB -0.937 26.855 27.740 0.086 0.000 1.739 112 C HN 0.521 nan 8.230 nan 0.000 0.570 113 S N 0.939 116.584 115.700 -0.092 0.000 2.634 113 S HA 0.122 4.591 4.470 -0.003 0.000 0.221 113 S C 1.978 176.600 174.600 0.038 0.000 0.952 113 S CA 0.526 58.728 58.200 0.004 0.000 0.930 113 S CB -0.048 63.172 63.200 0.033 0.000 0.780 113 S HN 0.759 nan 8.310 nan 0.000 0.498 114 G N 2.475 111.254 108.800 -0.035 0.000 2.469 114 G HA2 -0.220 3.739 3.960 -0.003 0.000 0.219 114 G HA3 -0.220 3.739 3.960 -0.003 0.000 0.219 114 G C 1.307 176.248 174.900 0.068 0.000 1.150 114 G CA 0.590 45.685 45.100 -0.008 0.000 0.763 114 G HN 0.470 nan 8.290 nan 0.000 0.561 115 L N 0.106 121.365 121.223 0.061 0.000 1.994 115 L HA 0.015 4.353 4.340 -0.003 0.000 0.208 115 L C 2.814 179.730 176.870 0.076 0.000 1.071 115 L CA 1.589 56.460 54.840 0.052 0.000 0.745 115 L CB -0.463 41.617 42.059 0.034 0.000 0.892 115 L HN 0.247 nan 8.230 nan 0.000 0.431 116 L N -1.727 119.564 121.223 0.114 0.000 2.217 116 L HA -0.235 4.104 4.340 -0.003 0.000 0.211 116 L C 2.484 179.412 176.870 0.097 0.000 1.107 116 L CA 0.937 55.837 54.840 0.099 0.000 0.783 116 L CB -0.602 41.520 42.059 0.106 0.000 0.919 116 L HN 0.251 nan 8.230 nan 0.000 0.442 117 Y N 0.157 120.444 120.300 -0.022 0.000 2.242 117 Y HA -0.138 4.410 4.550 -0.004 0.000 0.291 117 Y C 2.583 178.471 175.900 -0.020 0.000 1.137 117 Y CA 1.173 59.254 58.100 -0.031 0.000 1.181 117 Y CB -0.345 38.089 38.460 -0.044 0.000 0.989 117 Y HN 0.135 nan 8.280 nan 0.000 0.527 118 G N -0.468 108.420 108.800 0.147 0.000 2.403 118 G HA2 -0.234 3.725 3.960 -0.003 0.000 0.216 118 G HA3 -0.234 3.725 3.960 -0.003 0.000 0.216 118 G C 1.538 176.461 174.900 0.039 0.000 1.154 118 G CA 0.811 45.955 45.100 0.074 0.000 0.784 118 G HN 0.306 nan 8.290 nan 0.000 0.538 119 L N 0.550 121.792 121.223 0.032 0.000 2.046 119 L HA -0.030 4.309 4.340 -0.003 0.000 0.208 119 L C 2.747 179.620 176.870 0.005 0.000 1.077 119 L CA 2.493 57.342 54.840 0.015 0.000 0.747 119 L CB -0.719 41.349 42.059 0.015 0.000 0.896 119 L HN 0.314 nan 8.230 nan 0.000 0.432 120 Q N -1.246 118.541 119.800 -0.021 0.000 2.135 120 Q HA -0.213 4.126 4.340 -0.003 0.000 0.204 120 Q C 2.012 177.991 176.000 -0.034 0.000 0.981 120 Q CA 2.029 57.801 55.803 -0.051 0.000 0.856 120 Q CB -0.125 28.529 28.738 -0.140 0.000 0.902 120 Q HN 0.459 nan 8.270 nan 0.000 0.425 121 M N -0.635 118.956 119.600 -0.016 0.000 2.156 121 M HA -0.020 4.458 4.480 -0.003 0.000 0.264 121 M C 2.183 178.485 176.300 0.003 0.000 1.067 121 M CA 1.481 56.779 55.300 -0.003 0.000 1.131 121 M CB -1.400 31.210 32.600 0.017 0.000 1.368 121 M HN 0.372 nan 8.290 nan 0.000 0.416 122 A N 0.508 123.334 122.820 0.009 0.000 1.859 122 A HA -0.239 4.079 4.320 -0.003 0.000 0.217 122 A C 2.359 179.949 177.584 0.010 0.000 1.198 122 A CA 2.263 54.307 52.037 0.012 0.000 0.629 122 A CB -0.939 18.072 19.000 0.017 0.000 0.830 122 A HN 0.483 nan 8.150 nan 0.000 0.446 123 R N -0.686 119.821 120.500 0.012 0.000 2.133 123 R HA -0.211 4.127 4.340 -0.003 0.000 0.245 123 R C 2.253 178.554 176.300 0.003 0.000 1.137 123 R CA 2.237 58.345 56.100 0.012 0.000 0.947 123 R CB -0.957 29.351 30.300 0.013 0.000 0.865 123 R HN 0.489 nan 8.270 nan 0.000 0.437 124 G N 0.075 108.873 108.800 -0.004 0.000 2.418 124 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.217 124 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.217 124 G C 1.298 176.195 174.900 -0.005 0.000 1.158 124 G CA 0.449 45.545 45.100 -0.007 0.000 0.771 124 G HN 0.327 nan 8.290 nan 0.000 0.545 125 Q N 0.179 119.977 119.800 -0.003 0.000 2.084 125 Q HA 0.023 4.361 4.340 -0.003 0.000 0.202 125 Q C 2.699 178.694 176.000 -0.009 0.000 0.978 125 Q CA 0.819 56.620 55.803 -0.004 0.000 0.844 125 Q CB -0.308 28.430 28.738 0.000 0.000 0.898 125 Q HN 0.585 nan 8.270 nan 0.000 0.426 126 I N 0.212 120.777 120.570 -0.009 0.000 2.233 126 I HA -0.244 3.925 4.170 -0.003 0.000 0.243 126 I C 2.171 178.279 176.117 -0.016 0.000 1.093 126 I CA 0.792 62.081 61.300 -0.018 0.000 1.380 126 I CB -0.206 37.787 38.000 -0.012 0.000 1.067 126 I HN 0.099 nan 8.210 nan 0.000 0.413 127 L N 0.370 121.588 121.223 -0.008 0.000 2.201 127 L HA -0.113 4.225 4.340 -0.003 0.000 0.212 127 L C 2.533 179.399 176.870 -0.008 0.000 1.105 127 L CA 0.925 55.762 54.840 -0.006 0.000 0.775 127 L CB -0.617 41.441 42.059 -0.002 0.000 0.913 127 L HN 0.221 nan 8.230 nan 0.000 0.440 128 A N -0.287 122.528 122.820 -0.009 0.000 2.235 128 A HA 0.209 4.527 4.320 -0.003 0.000 0.208 128 A C 1.826 179.404 177.584 -0.011 0.000 1.172 128 A CA 0.807 52.839 52.037 -0.008 0.000 0.786 128 A CB -0.550 18.446 19.000 -0.007 0.000 0.804 128 A HN 0.530 nan 8.150 nan 0.000 0.479 129 G N -1.252 107.539 108.800 -0.015 0.000 2.148 129 G HA2 -0.274 3.685 3.960 -0.003 0.000 0.254 129 G HA3 -0.274 3.685 3.960 -0.003 0.000 0.254 129 G C 0.674 175.563 174.900 -0.018 0.000 0.981 129 G CA 0.572 45.661 45.100 -0.019 0.000 0.670 129 G HN 0.529 nan 8.290 nan 0.000 0.528 130 L N -0.457 120.757 121.223 -0.015 0.000 2.529 130 L HA 0.603 4.941 4.340 -0.003 0.000 0.223 130 L C 1.347 178.209 176.870 -0.013 0.000 1.113 130 L CA 0.902 55.736 54.840 -0.011 0.000 0.861 130 L CB 0.021 42.077 42.059 -0.006 0.000 1.012 130 L HN 0.612 nan 8.230 nan 0.000 0.461 131 A N -0.593 122.213 122.820 -0.024 0.000 2.606 131 A HA 0.564 4.882 4.320 -0.003 0.000 0.293 131 A C 0.285 177.823 177.584 -0.076 0.000 1.082 131 A CA -0.604 51.413 52.037 -0.033 0.000 0.685 131 A CB 1.646 20.638 19.000 -0.013 0.000 1.284 131 A HN 0.018 nan 8.150 nan 0.000 0.408 132 R N -0.460 119.961 120.500 -0.132 0.000 2.191 132 R HA 0.175 4.514 4.340 -0.003 0.000 0.196 132 R C -0.621 175.400 176.300 -0.465 0.000 0.991 132 R CA 0.417 56.327 56.100 -0.316 0.000 1.075 132 R CB 0.298 30.350 30.300 -0.413 0.000 1.040 132 R HN 0.795 nan 8.270 nan 0.000 0.526 133 H N 0.028 119.103 119.070 0.008 0.000 2.840 133 H HA 0.337 4.891 4.556 -0.003 0.000 0.340 133 H C -1.323 174.008 175.328 0.004 0.000 1.004 133 H CA -0.593 55.459 56.048 0.006 0.000 1.288 133 H CB 2.009 31.774 29.762 0.004 0.000 1.607 133 H HN -0.139 nan 8.280 nan 0.000 0.522 134 V N 3.994 123.977 119.914 0.115 0.000 2.680 134 V HA 0.295 4.413 4.120 -0.003 0.000 0.309 134 V C -0.404 175.716 176.094 0.043 0.000 1.052 134 V CA -0.883 61.453 62.300 0.061 0.000 0.908 134 V CB 2.647 34.491 31.823 0.036 0.000 1.001 134 V HN 0.454 nan 8.190 nan 0.000 0.431 135 L N 5.606 126.845 121.223 0.027 0.000 2.325 135 L HA 0.772 5.111 4.340 -0.003 0.000 0.281 135 L C -0.750 176.122 176.870 0.003 0.000 1.004 135 L CA -0.051 54.794 54.840 0.007 0.000 0.823 135 L CB 1.795 43.857 42.059 0.004 0.000 1.236 135 L HN 0.434 nan 8.230 nan 0.000 0.415 136 V N 5.642 125.552 119.914 -0.007 0.000 2.459 136 V HA 0.660 4.778 4.120 -0.003 0.000 0.295 136 V C -0.440 175.649 176.094 -0.008 0.000 1.029 136 V CA -0.658 61.640 62.300 -0.003 0.000 0.874 136 V CB 1.741 33.562 31.823 -0.003 0.000 0.985 136 V HN 0.551 nan 8.190 nan 0.000 0.438 137 V N 3.346 123.260 119.914 -0.000 0.000 2.531 137 V HA 0.429 4.547 4.120 -0.003 0.000 0.301 137 V C -0.425 175.674 176.094 0.008 0.000 1.034 137 V CA -0.426 61.874 62.300 0.001 0.000 0.865 137 V CB 1.913 33.737 31.823 0.002 0.000 0.995 137 V HN 0.981 nan 8.190 nan 0.000 0.424 138 C N 3.760 123.068 119.300 0.013 0.000 2.322 138 C HA 0.927 5.386 4.460 -0.003 0.000 0.324 138 C C 0.703 175.708 174.990 0.026 0.000 1.284 138 C CA -0.487 58.542 59.018 0.018 0.000 1.606 138 C CB 0.487 28.240 27.740 0.022 0.000 2.251 138 C HN 1.114 nan 8.230 nan 0.000 0.502 139 G N 3.286 112.101 108.800 0.024 0.000 2.731 139 G HA2 0.732 4.690 3.960 -0.003 0.000 0.298 139 G HA3 0.732 4.690 3.960 -0.003 0.000 0.298 139 G C -1.662 173.256 174.900 0.031 0.000 1.424 139 G CA -0.189 44.928 45.100 0.029 0.000 1.029 139 G HN 0.596 nan 8.290 nan 0.000 0.518 140 E N 0.715 120.939 120.200 0.041 0.000 2.343 140 E HA 0.443 4.791 4.350 -0.003 0.000 0.278 140 E C -1.314 175.311 176.600 0.042 0.000 0.910 140 E CA -0.800 55.627 56.400 0.044 0.000 0.757 140 E CB 2.788 32.523 29.700 0.058 0.000 1.218 140 E HN 0.244 nan 8.360 nan 0.000 0.435 141 V N 3.654 123.585 119.914 0.028 0.000 2.320 141 V HA 0.181 4.300 4.120 -0.003 0.000 0.268 141 V C 0.780 176.876 176.094 0.004 0.000 1.021 141 V CA -0.113 62.191 62.300 0.007 0.000 0.813 141 V CB 0.390 32.206 31.823 -0.011 0.000 1.054 141 V HN 0.580 nan 8.190 nan 0.000 0.444 142 L N 2.205 123.438 121.223 0.017 0.000 2.585 142 L HA 0.045 4.384 4.340 -0.003 0.000 0.226 142 L C 2.442 179.292 176.870 -0.034 0.000 1.113 142 L CA 0.737 55.613 54.840 0.060 0.000 0.876 142 L CB -0.001 42.129 42.059 0.119 0.000 1.072 142 L HN 0.739 nan 8.230 nan 0.000 0.468 143 S N 0.240 115.818 115.700 -0.203 0.000 2.400 143 S HA -0.194 4.275 4.470 -0.003 0.000 0.232 143 S C 1.756 176.254 174.600 -0.171 0.000 1.025 143 S CA 0.969 58.923 58.200 -0.409 0.000 0.993 143 S CB -0.273 62.418 63.200 -0.850 0.000 0.808 143 S HN 0.455 nan 8.310 nan 0.000 0.478 144 K N 0.629 120.969 120.400 -0.100 0.000 2.487 144 K HA 0.193 4.511 4.320 -0.003 0.000 0.192 144 K C 1.281 177.853 176.600 -0.046 0.000 1.027 144 K CA 0.185 56.437 56.287 -0.059 0.000 1.054 144 K CB 0.089 32.559 32.500 -0.050 0.000 0.824 144 K HN 0.368 nan 8.250 nan 0.000 0.510 145 R N 0.257 120.743 120.500 -0.023 0.000 2.546 145 R HA 0.271 4.610 4.340 -0.003 0.000 0.320 145 R C -0.057 176.277 176.300 0.057 0.000 1.021 145 R CA -0.166 55.916 56.100 -0.031 0.000 1.088 145 R CB 0.315 30.594 30.300 -0.036 0.000 1.278 145 R HN 0.073 nan 8.270 nan 0.000 0.557 146 M N 1.697 121.326 119.600 0.048 0.000 2.146 146 M HA 0.058 4.537 4.480 -0.003 0.000 0.352 146 M C -0.278 176.052 176.300 0.050 0.000 1.343 146 M CA -0.017 55.327 55.300 0.074 0.000 1.115 146 M CB 0.781 33.410 32.600 0.049 0.000 1.657 146 M HN -0.183 nan 8.290 nan 0.000 0.471 147 D N 2.866 123.309 120.400 0.071 0.000 2.396 147 D HA 0.190 4.829 4.640 -0.003 0.000 0.225 147 D C -0.069 176.258 176.300 0.045 0.000 1.121 147 D CA -0.470 53.558 54.000 0.047 0.000 0.853 147 D CB 0.825 41.655 40.800 0.051 0.000 1.043 147 D HN 0.614 nan 8.370 nan 0.000 0.500 148 C N 2.794 122.114 119.300 0.032 0.000 2.626 148 C HA 0.122 4.580 4.460 -0.003 0.000 0.266 148 C C 1.146 176.146 174.990 0.017 0.000 1.317 148 C CA -0.256 58.779 59.018 0.028 0.000 1.716 148 C CB -1.965 25.791 27.740 0.027 0.000 1.819 148 C HN 0.635 nan 8.230 nan 0.000 0.578 149 S N 1.088 116.797 115.700 0.015 0.000 2.600 149 S HA 0.111 4.579 4.470 -0.003 0.000 0.265 149 S C 0.520 175.123 174.600 0.004 0.000 1.325 149 S CA -0.145 58.059 58.200 0.007 0.000 1.002 149 S CB 0.689 63.893 63.200 0.007 0.000 0.921 149 S HN 0.313 nan 8.310 nan 0.000 0.554 150 D N 0.545 120.941 120.400 -0.007 0.000 2.221 150 D HA -0.118 4.520 4.640 -0.003 0.000 0.204 150 D C 1.958 178.256 176.300 -0.004 0.000 0.982 150 D CA 1.065 55.056 54.000 -0.016 0.000 0.857 150 D CB -0.301 40.484 40.800 -0.026 0.000 0.934 150 D HN 0.663 nan 8.370 nan 0.000 0.475 151 R N 0.296 120.800 120.500 0.006 0.000 2.083 151 R HA -0.100 4.238 4.340 -0.003 0.000 0.237 151 R C 1.842 178.160 176.300 0.031 0.000 1.137 151 R CA 1.781 57.891 56.100 0.017 0.000 0.951 151 R CB -0.375 29.936 30.300 0.018 0.000 0.851 151 R HN 0.217 nan 8.270 nan 0.000 0.434 152 G N -0.577 108.245 108.800 0.037 0.000 3.088 152 G HA2 0.009 3.967 3.960 -0.003 0.000 0.217 152 G HA3 0.009 3.967 3.960 -0.003 0.000 0.217 152 G C 1.060 175.995 174.900 0.059 0.000 1.159 152 G CA -0.447 44.688 45.100 0.060 0.000 0.760 152 G HN 0.221 nan 8.290 nan 0.000 0.550 153 R N 0.733 121.256 120.500 0.038 0.000 2.113 153 R HA -0.144 4.195 4.340 -0.003 0.000 0.244 153 R C 2.121 178.458 176.300 0.061 0.000 1.142 153 R CA 1.520 57.641 56.100 0.035 0.000 0.953 153 R CB -0.120 30.178 30.300 -0.002 0.000 0.860 153 R HN 0.240 nan 8.270 nan 0.000 0.438 154 N N 0.466 119.205 118.700 0.066 0.000 2.192 154 N HA -0.202 4.537 4.740 -0.003 0.000 0.188 154 N C 1.557 177.107 175.510 0.067 0.000 1.013 154 N CA 1.141 54.241 53.050 0.083 0.000 0.863 154 N CB -0.078 38.452 38.487 0.072 0.000 0.990 154 N HN 0.166 nan 8.380 nan 0.000 0.430 155 L N 0.202 121.460 121.223 0.058 0.000 2.388 155 L HA 0.125 4.463 4.340 -0.003 0.000 0.209 155 L C 2.129 179.032 176.870 0.054 0.000 1.061 155 L CA 0.752 55.613 54.840 0.036 0.000 0.834 155 L CB -0.603 41.466 42.059 0.017 0.000 1.029 155 L HN 0.089 nan 8.230 nan 0.000 0.473 156 S N 0.040 115.787 115.700 0.078 0.000 2.447 156 S HA -0.135 4.334 4.470 -0.003 0.000 0.233 156 S C 1.915 176.565 174.600 0.085 0.000 1.006 156 S CA 1.002 59.255 58.200 0.089 0.000 0.957 156 S CB -1.028 62.224 63.200 0.087 0.000 0.773 156 S HN 0.578 nan 8.310 nan 0.000 0.507 157 I N -1.839 118.775 120.570 0.073 0.000 3.176 157 I HA 0.162 4.330 4.170 -0.003 0.000 0.275 157 I C 1.572 177.720 176.117 0.052 0.000 1.298 157 I CA 0.801 62.141 61.300 0.066 0.000 1.445 157 I CB -0.336 37.715 38.000 0.084 0.000 1.075 157 I HN 0.224 nan 8.210 nan 0.000 0.482 158 L N 0.427 121.681 121.223 0.052 0.000 2.609 158 L HA 0.329 4.668 4.340 -0.003 0.000 0.230 158 L C 0.910 177.816 176.870 0.061 0.000 1.064 158 L CA -0.117 54.745 54.840 0.036 0.000 0.873 158 L CB 0.118 42.183 42.059 0.011 0.000 1.139 158 L HN 0.127 nan 8.230 nan 0.000 0.490 159 L N 1.008 122.285 121.223 0.089 0.000 2.455 159 L HA 0.305 4.644 4.340 -0.003 0.000 0.272 159 L C 0.521 177.517 176.870 0.211 0.000 1.174 159 L CA 0.029 54.935 54.840 0.110 0.000 0.869 159 L CB 0.198 42.315 42.059 0.098 0.000 1.130 159 L HN 0.039 nan 8.230 nan 0.000 0.474 160 G N 1.905 110.809 108.800 0.173 0.000 2.725 160 G HA2 0.561 4.520 3.960 -0.003 0.000 0.288 160 G HA3 0.561 4.520 3.960 -0.003 0.000 0.288 160 G C -1.818 173.185 174.900 0.172 0.000 1.399 160 G CA -0.538 44.715 45.100 0.255 0.000 0.859 160 G HN 0.452 nan 8.290 nan 0.000 0.479 161 D N -0.894 119.637 120.400 0.218 0.000 2.269 161 D HA 0.760 5.399 4.640 -0.003 0.000 0.244 161 D C 0.360 176.756 176.300 0.159 0.000 0.992 161 D CA 0.208 54.295 54.000 0.145 0.000 0.894 161 D CB 1.966 42.839 40.800 0.122 0.000 1.248 161 D HN 0.917 nan 8.370 nan 0.000 0.468 162 G N -1.078 107.791 108.800 0.115 0.000 2.338 162 G HA2 0.596 4.555 3.960 -0.003 0.000 0.295 162 G HA3 0.596 4.555 3.960 -0.003 0.000 0.295 162 G C -1.998 172.954 174.900 0.087 0.000 1.461 162 G CA -0.399 44.769 45.100 0.112 0.000 0.817 162 G HN 0.576 nan 8.290 nan 0.000 0.556 163 A N -0.790 122.085 122.820 0.092 0.000 2.393 163 A HA 0.967 5.285 4.320 -0.003 0.000 0.306 163 A C 0.112 177.757 177.584 0.103 0.000 1.050 163 A CA 0.067 52.148 52.037 0.074 0.000 0.724 163 A CB 1.857 20.883 19.000 0.043 0.000 1.248 163 A HN 2.128 nan 8.150 nan 0.000 0.424 164 G N 0.063 108.909 108.800 0.078 0.000 2.452 164 G HA2 0.796 4.754 3.960 -0.003 0.000 0.324 164 G HA3 0.796 4.754 3.960 -0.003 0.000 0.324 164 G C -0.556 174.362 174.900 0.030 0.000 1.214 164 G CA 0.040 45.187 45.100 0.078 0.000 0.947 164 G HN 1.700 nan 8.290 nan 0.000 0.478 165 A N 0.380 123.206 122.820 0.010 0.000 2.449 165 A HA 0.864 5.182 4.320 -0.003 0.000 0.302 165 A C -0.668 176.875 177.584 -0.069 0.000 1.048 165 A CA -0.465 51.557 52.037 -0.025 0.000 0.708 165 A CB 1.979 20.965 19.000 -0.022 0.000 1.274 165 A HN 2.197 nan 8.150 nan 0.000 0.410 166 V N -0.139 119.724 119.914 -0.085 0.000 2.888 166 V HA 0.821 4.940 4.120 -0.003 0.000 0.309 166 V C -1.115 174.924 176.094 -0.091 0.000 1.114 166 V CA -0.697 61.521 62.300 -0.137 0.000 0.940 166 V CB 1.490 33.192 31.823 -0.201 0.000 1.021 166 V HN 0.811 nan 8.190 nan 0.000 0.426 167 V N 5.371 125.229 119.914 -0.093 0.000 2.350 167 V HA 0.443 4.561 4.120 -0.003 0.000 0.276 167 V C 0.191 176.274 176.094 -0.019 0.000 1.028 167 V CA -0.363 61.912 62.300 -0.042 0.000 0.860 167 V CB 1.446 33.242 31.823 -0.045 0.000 0.990 167 V HN 0.820 nan 8.190 nan 0.000 0.453 168 V N 4.644 124.569 119.914 0.019 0.000 2.465 168 V HA 0.534 4.653 4.120 -0.003 0.000 0.279 168 V C 0.346 176.505 176.094 0.108 0.000 1.045 168 V CA -0.014 62.316 62.300 0.050 0.000 0.938 168 V CB 1.389 33.234 31.823 0.037 0.000 0.986 168 V HN 0.893 nan 8.190 nan 0.000 0.467 169 S N 2.119 117.894 115.700 0.125 0.000 2.570 169 S HA 0.777 5.245 4.470 -0.003 0.000 0.286 169 S C 0.094 174.733 174.600 0.064 0.000 1.099 169 S CA -0.422 57.864 58.200 0.143 0.000 0.913 169 S CB 1.877 65.228 63.200 0.253 0.000 1.085 169 S HN 1.139 nan 8.310 nan 0.000 0.480 170 A N 1.183 123.998 122.820 -0.009 0.000 2.531 170 A HA 0.544 4.862 4.320 -0.003 0.000 0.236 170 A C 0.689 178.289 177.584 0.026 0.000 1.062 170 A CA 0.351 52.382 52.037 -0.009 0.000 0.760 170 A CB -0.466 18.502 19.000 -0.054 0.000 0.995 170 A HN 0.933 nan 8.150 nan 0.000 0.501 171 G N 0.056 108.872 108.800 0.027 0.000 2.489 171 G HA2 0.530 4.488 3.960 -0.003 0.000 0.327 171 G HA3 0.530 4.488 3.960 -0.003 0.000 0.327 171 G C 0.391 175.301 174.900 0.016 0.000 1.189 171 G CA 0.055 45.174 45.100 0.032 0.000 0.962 171 G HN 0.773 nan 8.290 nan 0.000 0.486 172 E N -0.893 119.317 120.200 0.016 0.000 2.476 172 E HA 0.106 4.454 4.350 -0.003 0.000 0.199 172 E C 0.553 177.154 176.600 0.002 0.000 1.021 172 E CA 0.041 56.446 56.400 0.009 0.000 0.907 172 E CB 0.647 30.355 29.700 0.013 0.000 0.974 172 E HN 0.217 nan 8.360 nan 0.000 0.489 173 S N 0.329 116.026 115.700 -0.004 0.000 2.526 173 S HA 0.461 4.930 4.470 -0.003 0.000 0.293 173 S C 0.443 175.031 174.600 -0.021 0.000 1.092 173 S CA -0.775 57.417 58.200 -0.013 0.000 0.980 173 S CB 1.302 64.492 63.200 -0.018 0.000 1.048 173 S HN 0.182 nan 8.310 nan 0.000 0.483 174 L N 3.121 124.333 121.223 -0.018 0.000 2.567 174 L HA 0.232 4.570 4.340 -0.003 0.000 0.225 174 L C 2.115 178.968 176.870 -0.029 0.000 1.119 174 L CA 0.579 55.408 54.840 -0.019 0.000 0.871 174 L CB -0.200 41.855 42.059 -0.007 0.000 1.036 174 L HN 0.869 nan 8.230 nan 0.000 0.459 175 E N 0.344 120.524 120.200 -0.034 0.000 2.400 175 E HA -0.024 4.325 4.350 -0.003 0.000 0.195 175 E C 0.041 176.599 176.600 -0.069 0.000 1.012 175 E CA 0.352 56.729 56.400 -0.039 0.000 0.875 175 E CB 0.243 29.926 29.700 -0.028 0.000 0.859 175 E HN 0.531 nan 8.360 nan 0.000 0.498 176 D N -1.503 118.843 120.400 -0.091 0.000 2.798 176 D HA 0.553 5.192 4.640 -0.003 0.000 0.308 176 D C 0.612 176.778 176.300 -0.222 0.000 1.187 176 D CA -0.361 53.546 54.000 -0.155 0.000 1.033 176 D CB 0.397 41.127 40.800 -0.118 0.000 1.445 176 D HN 0.164 nan 8.370 nan 0.000 0.550 177 G N -0.800 107.756 108.800 -0.407 0.000 2.593 177 G HA2 -0.068 3.891 3.960 -0.003 0.000 0.237 177 G HA3 -0.068 3.891 3.960 -0.003 0.000 0.237 177 G C -0.685 173.721 174.900 -0.823 0.000 1.312 177 G CA -0.255 44.470 45.100 -0.624 0.000 0.896 177 G HN 1.211 nan 8.290 nan 0.000 0.574 178 L N 0.994 122.005 121.223 -0.353 0.000 2.462 178 L HA 0.584 4.922 4.340 -0.003 0.000 0.283 178 L C 1.399 178.235 176.870 -0.057 0.000 1.166 178 L CA 0.136 54.957 54.840 -0.032 0.000 0.964 178 L CB 0.251 42.456 42.059 0.243 0.000 1.294 178 L HN 0.531 nan 8.230 nan 0.000 0.449 179 L N 2.814 123.967 121.223 -0.118 0.000 2.217 179 L HA 0.211 4.549 4.340 -0.003 0.000 0.211 179 L C 0.538 177.378 176.870 -0.051 0.000 1.107 179 L CA 1.006 55.778 54.840 -0.115 0.000 0.783 179 L CB -0.460 41.479 42.059 -0.200 0.000 0.919 179 L HN 0.744 nan 8.230 nan 0.000 0.442 180 D N -2.094 118.282 120.400 -0.041 0.000 2.653 180 D HA 0.528 5.166 4.640 -0.003 0.000 0.258 180 D C -1.966 174.361 176.300 0.044 0.000 1.252 180 D CA -0.616 53.408 54.000 0.040 0.000 0.777 180 D CB 1.518 42.406 40.800 0.146 0.000 1.339 180 D HN -0.261 nan 8.370 nan 0.000 0.422 181 L N 1.287 122.543 121.223 0.056 0.000 2.588 181 L HA 0.591 4.929 4.340 -0.003 0.000 0.263 181 L C -1.695 175.193 176.870 0.029 0.000 0.935 181 L CA -0.159 54.705 54.840 0.041 0.000 0.891 181 L CB 1.698 43.773 42.059 0.026 0.000 1.318 181 L HN 0.538 nan 8.230 nan 0.000 0.409 182 R N 5.677 126.199 120.500 0.037 0.000 2.532 182 R HA 0.793 5.132 4.340 -0.003 0.000 0.297 182 R C -1.363 174.942 176.300 0.009 0.000 0.984 182 R CA -0.793 55.324 56.100 0.028 0.000 0.884 182 R CB 2.004 32.353 30.300 0.082 0.000 1.182 182 R HN 0.540 nan 8.270 nan 0.000 0.442 183 L N 0.963 122.127 121.223 -0.098 0.000 2.313 183 L HA 0.866 5.205 4.340 -0.003 0.000 0.268 183 L C 0.562 177.272 176.870 -0.267 0.000 1.010 183 L CA -0.915 53.787 54.840 -0.230 0.000 0.814 183 L CB 2.078 43.800 42.059 -0.562 0.000 1.304 183 L HN 0.800 nan 8.230 nan 0.000 0.441 184 G N -0.144 108.275 108.800 -0.635 0.000 2.649 184 G HA2 0.816 4.775 3.960 -0.003 0.000 0.290 184 G HA3 0.816 4.775 3.960 -0.003 0.000 0.290 184 G C -2.139 171.879 174.900 -1.471 0.000 1.426 184 G CA -0.120 44.364 45.100 -1.027 0.000 0.794 184 G HN 0.863 nan 8.290 nan 0.000 0.483 185 A N -0.293 121.760 122.820 -1.278 0.000 2.605 185 A HA 0.715 5.034 4.320 -0.003 0.000 0.294 185 A C -2.298 175.103 177.584 -0.306 0.000 1.062 185 A CA -0.395 51.156 52.037 -0.810 0.000 0.682 185 A CB 2.303 21.136 19.000 -0.278 0.000 1.278 185 A HN 0.870 nan 8.150 nan 0.000 0.410 186 D N 0.783 121.241 120.400 0.096 0.000 2.323 186 D HA 0.435 5.073 4.640 -0.003 0.000 0.242 186 D C 0.833 177.307 176.300 0.289 0.000 1.347 186 D CA 0.478 54.678 54.000 0.333 0.000 0.988 186 D CB 1.015 42.227 40.800 0.687 0.000 1.314 186 D HN 0.737 nan 8.370 nan 0.000 0.564 187 G N 2.470 111.375 108.800 0.175 0.000 2.848 187 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.208 187 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.208 187 G C 1.222 176.201 174.900 0.132 0.000 1.152 187 G CA -0.136 45.073 45.100 0.181 0.000 0.789 187 G HN 0.435 nan 8.290 nan 0.000 0.531 188 N N 0.056 118.784 118.700 0.046 0.000 2.348 188 N HA -0.095 4.644 4.740 -0.003 0.000 0.185 188 N C 0.517 175.835 175.510 -0.320 0.000 1.019 188 N CA 0.818 53.772 53.050 -0.161 0.000 0.880 188 N CB -0.100 38.209 38.487 -0.296 0.000 0.965 188 N HN 0.478 nan 8.380 nan 0.000 0.437 189 Y N -0.886 119.442 120.300 0.048 0.000 2.571 189 Y HA 0.163 4.711 4.550 -0.003 0.000 0.275 189 Y C 1.429 177.367 175.900 0.063 0.000 1.179 189 Y CA -0.715 57.380 58.100 -0.007 0.000 1.242 189 Y CB -0.532 37.804 38.460 -0.206 0.000 1.126 189 Y HN -0.092 nan 8.280 nan 0.000 0.524 190 F N 1.614 121.600 119.950 0.060 0.000 2.085 190 F HA -0.368 4.157 4.527 -0.004 0.000 0.299 190 F C 1.755 177.589 175.800 0.056 0.000 1.096 190 F CA 2.047 60.074 58.000 0.044 0.000 1.227 190 F CB 0.048 39.057 39.000 0.015 0.000 0.983 190 F HN 0.102 nan 8.300 nan 0.000 0.482 191 D N 0.303 120.863 120.400 0.267 0.000 2.309 191 D HA -0.150 4.488 4.640 -0.003 0.000 0.212 191 D C 2.419 178.784 176.300 0.109 0.000 0.968 191 D CA 0.829 54.939 54.000 0.183 0.000 0.882 191 D CB -0.366 40.524 40.800 0.150 0.000 0.918 191 D HN 0.372 nan 8.370 nan 0.000 0.503 192 L N -0.484 120.805 121.223 0.111 0.000 2.012 192 L HA -0.112 4.226 4.340 -0.003 0.000 0.210 192 L C 0.813 177.728 176.870 0.076 0.000 1.073 192 L CA 0.753 55.665 54.840 0.120 0.000 0.748 192 L CB -0.085 42.077 42.059 0.172 0.000 0.891 192 L HN 0.077 nan 8.230 nan 0.000 0.431 193 L N 0.144 121.378 121.223 0.018 0.000 2.476 193 L HA 0.509 4.847 4.340 -0.003 0.000 0.269 193 L C -0.678 176.166 176.870 -0.044 0.000 0.965 193 L CA -0.361 54.479 54.840 0.001 0.000 0.845 193 L CB 1.645 43.681 42.059 -0.038 0.000 1.259 193 L HN 0.127 nan 8.230 nan 0.000 0.403 194 M N 2.131 121.756 119.600 0.042 0.000 2.644 194 M HA 0.706 5.185 4.480 -0.003 0.000 0.273 194 M C -1.486 174.889 176.300 0.126 0.000 1.253 194 M CA -0.495 54.809 55.300 0.008 0.000 0.852 194 M CB 2.373 34.933 32.600 -0.068 0.000 1.708 194 M HN 0.334 nan 8.290 nan 0.000 0.471 195 T N 1.544 116.142 114.554 0.074 0.000 2.833 195 T HA 0.603 4.951 4.350 -0.003 0.000 0.297 195 T C 0.849 175.563 174.700 0.022 0.000 1.015 195 T CA -0.194 61.907 62.100 0.002 0.000 0.963 195 T CB 1.576 70.367 68.868 -0.129 0.000 0.955 195 T HN 0.780 nan 8.240 nan 0.000 0.449 196 A N 2.749 125.583 122.820 0.024 0.000 1.972 196 A HA 0.495 4.813 4.320 -0.003 0.000 0.219 196 A C 1.256 178.825 177.584 -0.025 0.000 1.169 196 A CA 0.983 53.042 52.037 0.036 0.000 0.635 196 A CB -0.119 18.897 19.000 0.027 0.000 0.810 196 A HN 0.937 nan 8.150 nan 0.000 0.446 197 A N -0.652 122.118 122.820 -0.084 0.000 2.498 197 A HA 0.667 4.985 4.320 -0.003 0.000 0.298 197 A C -2.945 174.507 177.584 -0.221 0.000 1.075 197 A CA -1.816 50.118 52.037 -0.172 0.000 0.714 197 A CB 0.905 19.816 19.000 -0.149 0.000 1.299 197 A HN 0.100 nan 8.150 nan 0.000 0.407 198 P HA 0.440 nan 4.420 nan 0.000 0.268 198 P C 0.020 176.822 177.300 -0.830 0.000 1.205 198 P CA 0.309 62.950 63.100 -0.766 0.000 0.771 198 P CB 1.226 32.233 31.700 -1.155 0.000 0.858 199 G N 0.128 108.503 108.800 -0.710 0.000 2.755 199 G HA2 0.318 4.276 3.960 -0.003 0.000 0.297 199 G HA3 0.318 4.276 3.960 -0.003 0.000 0.297 199 G C 0.504 175.496 174.900 0.153 0.000 1.441 199 G CA -0.438 44.578 45.100 -0.139 0.000 0.964 199 G HN 0.367 nan 8.290 nan 0.000 0.540 200 S N 0.146 116.040 115.700 0.324 0.000 2.547 200 S HA 0.052 4.521 4.470 -0.003 0.000 0.235 200 S C 2.185 176.850 174.600 0.107 0.000 0.980 200 S CA 1.239 59.575 58.200 0.227 0.000 0.941 200 S CB 0.198 63.491 63.200 0.155 0.000 0.763 200 S HN 1.246 nan 8.310 nan 0.000 0.532 201 A N 1.243 124.106 122.820 0.073 0.000 2.067 201 A HA 0.277 4.596 4.320 -0.003 0.000 0.217 201 A C 1.435 179.032 177.584 0.022 0.000 1.156 201 A CA 0.279 52.334 52.037 0.031 0.000 0.683 201 A CB -0.313 18.695 19.000 0.014 0.000 0.808 201 A HN 0.457 nan 8.150 nan 0.000 0.455 202 S N -0.038 115.676 115.700 0.023 0.000 2.645 202 S HA 0.342 4.810 4.470 -0.003 0.000 0.266 202 S C -1.587 173.030 174.600 0.028 0.000 1.258 202 S CA -0.835 57.371 58.200 0.011 0.000 0.990 202 S CB 0.607 63.799 63.200 -0.012 0.000 0.967 202 S HN 0.134 nan 8.310 nan 0.000 0.556 203 P HA 0.000 nan 4.420 nan 0.000 0.218 203 P C 0.507 177.829 177.300 0.036 0.000 1.149 203 P CA 1.043 64.156 63.100 0.022 0.000 0.817 203 P CB 0.066 31.774 31.700 0.012 0.000 0.785 204 T N -6.551 108.030 114.554 0.045 0.000 2.864 204 T HA 0.323 4.671 4.350 -0.003 0.000 0.299 204 T C 0.406 175.180 174.700 0.124 0.000 1.166 204 T CA -0.760 61.388 62.100 0.079 0.000 1.007 204 T CB 0.470 69.373 68.868 0.058 0.000 1.219 204 T HN -0.227 nan 8.240 nan 0.000 0.506 205 F N 1.153 121.084 119.950 -0.033 0.000 2.087 205 F HA 0.207 4.735 4.527 0.001 0.000 0.299 205 F C 0.914 176.683 175.800 -0.051 0.000 1.100 205 F CA 1.305 59.277 58.000 -0.046 0.000 1.226 205 F CB -0.156 38.801 39.000 -0.072 0.000 0.983 205 F HN 0.454 nan 8.300 nan 0.000 0.479 206 L N 1.101 122.339 121.223 0.026 0.000 2.445 206 L HA 0.219 4.558 4.340 -0.003 0.000 0.252 206 L C -0.659 176.193 176.870 -0.031 0.000 1.105 206 L CA -0.385 54.410 54.840 -0.074 0.000 0.943 206 L CB 0.422 42.461 42.059 -0.033 0.000 1.277 206 L HN -0.032 nan 8.230 nan 0.000 0.465 207 D N 3.480 123.853 120.400 -0.044 0.000 2.274 207 D HA 0.125 4.764 4.640 -0.003 0.000 0.239 207 D C -0.251 176.033 176.300 -0.028 0.000 1.104 207 D CA -0.379 53.608 54.000 -0.022 0.000 0.840 207 D CB 1.353 42.144 40.800 -0.015 0.000 1.100 207 D HN 0.407 nan 8.370 nan 0.000 0.477 208 E N 2.887 123.076 120.200 -0.018 0.000 2.452 208 E HA -0.042 4.307 4.350 -0.003 0.000 0.261 208 E C 0.325 176.917 176.600 -0.015 0.000 0.987 208 E CA 0.098 56.488 56.400 -0.017 0.000 0.926 208 E CB 0.494 30.187 29.700 -0.011 0.000 0.934 208 E HN 0.495 nan 8.360 nan 0.000 0.452 209 N N 0.534 119.224 118.700 -0.015 0.000 2.941 209 N HA -0.184 4.554 4.740 -0.003 0.000 0.201 209 N C 0.474 175.975 175.510 -0.015 0.000 0.944 209 N CA 1.123 54.165 53.050 -0.012 0.000 1.027 209 N CB -0.953 37.529 38.487 -0.009 0.000 0.992 209 N HN 0.287 nan 8.380 nan 0.000 0.585 210 V N 0.675 120.576 119.914 -0.022 0.000 2.492 210 V HA 0.142 4.260 4.120 -0.003 0.000 0.241 210 V C 2.249 178.321 176.094 -0.036 0.000 1.041 210 V CA 1.338 63.621 62.300 -0.028 0.000 1.057 210 V CB -0.234 31.567 31.823 -0.037 0.000 0.711 210 V HN 0.210 nan 8.190 nan 0.000 0.468 211 L N 0.274 121.471 121.223 -0.043 0.000 2.056 211 L HA -0.012 4.326 4.340 -0.003 0.000 0.207 211 L C 1.080 177.929 176.870 -0.035 0.000 1.078 211 L CA 0.844 55.655 54.840 -0.049 0.000 0.749 211 L CB -0.317 41.710 42.059 -0.055 0.000 0.901 211 L HN 0.314 nan 8.230 nan 0.000 0.433 212 R N 1.682 122.166 120.500 -0.026 0.000 2.288 212 R HA 0.126 4.464 4.340 -0.003 0.000 0.330 212 R C -0.146 176.145 176.300 -0.015 0.000 1.069 212 R CA 0.175 56.263 56.100 -0.019 0.000 0.941 212 R CB 0.091 30.383 30.300 -0.015 0.000 0.998 212 R HN 0.306 nan 8.270 nan 0.000 0.452 213 E N 0.532 120.725 120.200 -0.013 0.000 4.435 213 E HA -0.122 4.227 4.350 -0.003 0.000 0.384 213 E C 0.201 176.795 176.600 -0.010 0.000 0.596 213 E CA 0.389 56.783 56.400 -0.009 0.000 1.535 213 E CB -1.180 28.515 29.700 -0.008 0.000 1.879 213 E HN 1.009 nan 8.360 nan 0.000 0.337 214 G N -0.276 108.514 108.800 -0.018 0.000 2.182 214 G HA2 -0.292 3.667 3.960 -0.003 0.000 0.248 214 G HA3 -0.292 3.667 3.960 -0.003 0.000 0.248 214 G C 0.640 175.524 174.900 -0.027 0.000 1.042 214 G CA 0.625 45.713 45.100 -0.021 0.000 0.775 214 G HN 0.580 nan 8.290 nan 0.000 0.501 215 G N -0.104 108.674 108.800 -0.037 0.000 2.448 215 G HA2 0.283 4.241 3.960 -0.003 0.000 0.218 215 G HA3 0.283 4.241 3.960 -0.003 0.000 0.218 215 G C 1.466 176.324 174.900 -0.070 0.000 1.135 215 G CA 1.106 46.181 45.100 -0.042 0.000 0.784 215 G HN 1.434 nan 8.290 nan 0.000 0.543 216 G N -0.089 108.657 108.800 -0.089 0.000 3.233 216 G HA2 0.299 4.257 3.960 -0.003 0.000 0.227 216 G HA3 0.299 4.257 3.960 -0.003 0.000 0.227 216 G C 0.228 175.027 174.900 -0.169 0.000 1.175 216 G CA -0.245 44.777 45.100 -0.130 0.000 0.781 216 G HN 0.290 nan 8.290 nan 0.000 0.542 217 E N 0.240 120.362 120.200 -0.130 0.000 2.202 217 E HA 0.324 4.672 4.350 -0.003 0.000 0.272 217 E C -0.697 175.844 176.600 -0.098 0.000 0.951 217 E CA -1.089 55.228 56.400 -0.139 0.000 0.813 217 E CB 1.435 31.113 29.700 -0.037 0.000 1.151 217 E HN 0.033 nan 8.360 nan 0.000 0.398 218 F N 1.160 121.109 119.950 -0.002 0.000 2.635 218 F HA -0.071 4.454 4.527 -0.003 0.000 0.379 218 F C 0.669 176.474 175.800 0.009 0.000 1.094 218 F CA 0.177 58.177 58.000 -0.000 0.000 1.300 218 F CB -0.057 38.946 39.000 0.004 0.000 1.035 218 F HN 0.205 nan 8.300 nan 0.000 0.581 219 L N 5.561 126.916 121.223 0.221 0.000 2.298 219 L HA 0.496 4.835 4.340 -0.003 0.000 0.284 219 L C -0.510 176.431 176.870 0.118 0.000 1.013 219 L CA -0.378 54.543 54.840 0.135 0.000 0.824 219 L CB 1.216 43.336 42.059 0.102 0.000 1.221 219 L HN 0.663 nan 8.230 nan 0.000 0.418 220 M N 3.804 123.461 119.600 0.095 0.000 2.259 220 M HA 0.505 4.984 4.480 -0.003 0.000 0.304 220 M C -0.887 175.457 176.300 0.075 0.000 1.019 220 M CA -0.728 54.616 55.300 0.073 0.000 0.922 220 M CB 1.563 34.191 32.600 0.048 0.000 1.600 220 M HN 0.412 nan 8.290 nan 0.000 0.433 221 R N 3.354 123.904 120.500 0.084 0.000 2.593 221 R HA 0.297 4.636 4.340 -0.003 0.000 0.282 221 R C 1.317 177.675 176.300 0.098 0.000 1.300 221 R CA 0.156 56.309 56.100 0.088 0.000 1.221 221 R CB 0.025 30.385 30.300 0.099 0.000 1.157 221 R HN 0.973 nan 8.270 nan 0.000 0.555 222 G N 1.815 110.666 108.800 0.085 0.000 2.476 222 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.218 222 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.218 222 G C 1.425 176.396 174.900 0.119 0.000 1.164 222 G CA 0.342 45.497 45.100 0.092 0.000 0.768 222 G HN 0.352 nan 8.290 nan 0.000 0.560 223 R N 0.853 121.410 120.500 0.095 0.000 2.062 223 R HA -0.032 4.307 4.340 -0.003 0.000 0.231 223 R C 0.376 176.769 176.300 0.156 0.000 1.136 223 R CA 1.475 57.635 56.100 0.101 0.000 0.948 223 R CB -1.388 28.945 30.300 0.056 0.000 0.845 223 R HN 0.261 nan 8.270 nan 0.000 0.430 224 P HA -0.158 nan 4.420 nan 0.000 0.216 224 P C 1.501 178.892 177.300 0.151 0.000 1.153 224 P CA 1.450 64.638 63.100 0.147 0.000 0.858 224 P CB -0.156 31.634 31.700 0.150 0.000 0.789 225 M N -2.472 117.224 119.600 0.161 0.000 2.156 225 M HA -0.113 4.366 4.480 -0.003 0.000 0.264 225 M C 1.993 178.345 176.300 0.088 0.000 1.067 225 M CA 1.582 56.981 55.300 0.164 0.000 1.131 225 M CB -0.494 32.221 32.600 0.191 0.000 1.368 225 M HN -0.174 nan 8.290 nan 0.000 0.416 226 F N 1.378 121.327 119.950 -0.001 0.000 2.091 226 F HA -0.298 4.227 4.527 -0.002 0.000 0.299 226 F C 2.164 177.906 175.800 -0.098 0.000 1.103 226 F CA 1.880 59.848 58.000 -0.053 0.000 1.228 226 F CB -0.245 38.730 39.000 -0.041 0.000 0.984 226 F HN 0.143 nan 8.300 nan 0.000 0.477 227 E N -0.279 119.952 120.200 0.052 0.000 2.007 227 E HA -0.273 4.076 4.350 -0.003 0.000 0.194 227 E C 2.371 178.843 176.600 -0.213 0.000 0.999 227 E CA 1.664 58.034 56.400 -0.050 0.000 0.811 227 E CB -1.272 28.479 29.700 0.085 0.000 0.762 227 E HN 0.593 nan 8.360 nan 0.000 0.450 228 H N 0.389 119.301 119.070 -0.265 0.000 2.352 228 H HA -0.104 4.450 4.556 -0.003 0.000 0.299 228 H C 1.845 176.793 175.328 -0.633 0.000 1.097 228 H CA 1.714 57.520 56.048 -0.403 0.000 1.311 228 H CB 0.200 29.696 29.762 -0.444 0.000 1.377 228 H HN 0.136 nan 8.280 nan 0.000 0.504 229 A N 0.574 122.899 122.820 -0.825 0.000 1.858 229 A HA -0.207 4.111 4.320 -0.003 0.000 0.216 229 A C 2.817 179.850 177.584 -0.919 0.000 1.190 229 A CA 2.475 53.626 52.037 -1.477 0.000 0.617 229 A CB -0.948 17.482 19.000 -0.950 0.000 0.827 229 A HN 0.660 nan 8.150 nan 0.000 0.443 230 S N -0.487 114.772 115.700 -0.734 0.000 2.368 230 S HA -0.240 4.228 4.470 -0.003 0.000 0.224 230 S C 1.994 176.316 174.600 -0.463 0.000 1.029 230 S CA 1.485 59.325 58.200 -0.601 0.000 0.988 230 S CB -0.575 62.149 63.200 -0.792 0.000 0.838 230 S HN 0.662 nan 8.310 nan 0.000 0.462 231 Q N 0.708 120.226 119.800 -0.470 0.000 2.123 231 Q HA -0.021 4.318 4.340 -0.003 0.000 0.199 231 Q C 2.344 178.078 176.000 -0.443 0.000 0.966 231 Q CA 1.734 57.309 55.803 -0.380 0.000 0.845 231 Q CB -0.503 28.041 28.738 -0.325 0.000 0.907 231 Q HN 0.623 nan 8.270 nan 0.000 0.439 232 T N 1.245 115.418 114.554 -0.635 0.000 2.746 232 T HA -0.111 4.238 4.350 -0.003 0.000 0.267 232 T C 1.832 176.242 174.700 -0.484 0.000 1.039 232 T CA 0.922 62.593 62.100 -0.715 0.000 1.142 232 T CB -0.190 68.122 68.868 -0.927 0.000 0.866 232 T HN 0.140 nan 8.240 nan 0.000 0.444 233 L N 0.642 121.637 121.223 -0.381 0.000 2.046 233 L HA -0.085 4.254 4.340 -0.003 0.000 0.208 233 L C 2.681 179.465 176.870 -0.143 0.000 1.077 233 L CA 0.870 55.593 54.840 -0.195 0.000 0.747 233 L CB -0.678 41.300 42.059 -0.135 0.000 0.896 233 L HN 0.125 nan 8.230 nan 0.000 0.432 234 V N -0.153 119.659 119.914 -0.171 0.000 2.287 234 V HA -0.342 3.776 4.120 -0.003 0.000 0.248 234 V C 2.664 178.688 176.094 -0.116 0.000 1.053 234 V CA 2.148 64.376 62.300 -0.119 0.000 1.027 234 V CB -0.702 31.043 31.823 -0.130 0.000 0.646 234 V HN 0.459 nan 8.190 nan 0.000 0.447 235 R N 0.565 120.962 120.500 -0.170 0.000 2.083 235 R HA -0.186 4.152 4.340 -0.003 0.000 0.237 235 R C 2.331 178.569 176.300 -0.104 0.000 1.137 235 R CA 2.474 58.485 56.100 -0.149 0.000 0.951 235 R CB -0.401 29.772 30.300 -0.213 0.000 0.851 235 R HN 0.725 nan 8.270 nan 0.000 0.434 236 I N -2.332 118.167 120.570 -0.119 0.000 2.500 236 I HA 0.099 4.268 4.170 -0.003 0.000 0.252 236 I C 2.271 178.392 176.117 0.006 0.000 1.142 236 I CA 1.216 62.492 61.300 -0.039 0.000 1.451 236 I CB -0.496 37.491 38.000 -0.022 0.000 1.093 236 I HN 0.097 nan 8.210 nan 0.000 0.430 237 A N 2.343 125.157 122.820 -0.011 0.000 1.892 237 A HA -0.105 4.213 4.320 -0.003 0.000 0.218 237 A C 2.424 180.011 177.584 0.004 0.000 1.188 237 A CA 2.197 54.234 52.037 0.001 0.000 0.631 237 A CB -1.726 17.271 19.000 -0.005 0.000 0.822 237 A HN 0.545 nan 8.150 nan 0.000 0.447 238 G N -0.626 108.168 108.800 -0.010 0.000 2.421 238 G HA2 -0.206 3.753 3.960 -0.003 0.000 0.216 238 G HA3 -0.206 3.753 3.960 -0.003 0.000 0.216 238 G C 1.431 176.336 174.900 0.009 0.000 1.171 238 G CA 0.987 46.084 45.100 -0.006 0.000 0.775 238 G HN 0.675 nan 8.290 nan 0.000 0.543 239 E N -0.536 119.671 120.200 0.011 0.000 2.106 239 E HA -0.119 4.229 4.350 -0.003 0.000 0.192 239 E C 2.333 178.966 176.600 0.055 0.000 0.984 239 E CA 1.111 57.526 56.400 0.025 0.000 0.806 239 E CB -0.179 29.538 29.700 0.028 0.000 0.750 239 E HN 0.416 nan 8.360 nan 0.000 0.458 240 M N 0.749 120.393 119.600 0.074 0.000 2.099 240 M HA -0.115 4.363 4.480 -0.003 0.000 0.262 240 M C 1.859 178.261 176.300 0.170 0.000 1.067 240 M CA 1.308 56.687 55.300 0.131 0.000 1.124 240 M CB -0.160 32.500 32.600 0.099 0.000 1.353 240 M HN 0.031 nan 8.290 nan 0.000 0.410 241 L N 0.322 121.599 121.223 0.091 0.000 2.012 241 L HA -0.085 4.253 4.340 -0.003 0.000 0.210 241 L C 2.592 179.507 176.870 0.075 0.000 1.073 241 L CA 2.234 57.120 54.840 0.077 0.000 0.748 241 L CB -1.746 40.332 42.059 0.032 0.000 0.891 241 L HN 0.437 nan 8.230 nan 0.000 0.431 242 A N -0.967 121.879 122.820 0.043 0.000 1.933 242 A HA -0.114 4.204 4.320 -0.003 0.000 0.218 242 A C 2.463 180.041 177.584 -0.010 0.000 1.175 242 A CA 1.597 53.643 52.037 0.015 0.000 0.628 242 A CB -0.885 18.117 19.000 0.003 0.000 0.814 242 A HN 0.396 nan 8.150 nan 0.000 0.444 243 A N -1.038 121.767 122.820 -0.025 0.000 1.978 243 A HA -0.177 4.142 4.320 -0.003 0.000 0.220 243 A C 1.689 179.060 177.584 -0.355 0.000 1.170 243 A CA 1.916 53.847 52.037 -0.177 0.000 0.636 243 A CB -0.670 18.209 19.000 -0.201 0.000 0.810 243 A HN 0.701 nan 8.150 nan 0.000 0.448 244 H N -1.431 117.639 119.070 -0.000 0.000 2.592 244 H HA 0.324 4.878 4.556 -0.003 0.000 0.279 244 H C -0.251 175.074 175.328 -0.005 0.000 1.089 244 H CA 0.238 56.284 56.048 -0.003 0.000 1.150 244 H CB 0.209 29.970 29.762 -0.003 0.000 1.575 244 H HN 0.612 nan 8.280 nan 0.000 0.547 245 E N 0.371 120.598 120.200 0.044 0.000 2.586 245 E HA -0.199 4.149 4.350 -0.003 0.000 0.259 245 E C -0.805 175.818 176.600 0.039 0.000 1.107 245 E CA 0.114 56.531 56.400 0.029 0.000 0.754 245 E CB -1.551 28.159 29.700 0.016 0.000 1.335 245 E HN 0.474 nan 8.360 nan 0.000 0.411 246 L N -0.067 121.187 121.223 0.051 0.000 2.334 246 L HA 0.477 4.815 4.340 -0.003 0.000 0.275 246 L C 0.933 177.813 176.870 0.017 0.000 1.036 246 L CA -0.579 54.281 54.840 0.033 0.000 0.807 246 L CB 1.524 43.604 42.059 0.035 0.000 1.231 246 L HN 0.023 nan 8.230 nan 0.000 0.438 247 T N 0.278 114.835 114.554 0.006 0.000 2.862 247 T HA 0.353 4.701 4.350 -0.003 0.000 0.276 247 T C 1.246 175.942 174.700 -0.007 0.000 0.974 247 T CA -0.481 61.618 62.100 -0.000 0.000 0.966 247 T CB 0.682 69.549 68.868 -0.002 0.000 1.072 247 T HN 0.505 nan 8.240 nan 0.000 0.538 248 L N 0.759 121.976 121.223 -0.009 0.000 2.131 248 L HA -0.025 4.314 4.340 -0.003 0.000 0.210 248 L C 2.329 179.182 176.870 -0.029 0.000 1.092 248 L CA 1.165 55.995 54.840 -0.018 0.000 0.759 248 L CB -0.466 41.587 42.059 -0.010 0.000 0.903 248 L HN 0.624 nan 8.230 nan 0.000 0.435 249 D N -0.064 120.324 120.400 -0.021 0.000 2.219 249 D HA -0.148 4.490 4.640 -0.003 0.000 0.205 249 D C 1.635 177.917 176.300 -0.030 0.000 0.970 249 D CA 0.887 54.874 54.000 -0.023 0.000 0.851 249 D CB -0.113 40.681 40.800 -0.011 0.000 0.943 249 D HN 0.276 nan 8.370 nan 0.000 0.488 250 D N -0.103 120.281 120.400 -0.026 0.000 2.378 250 D HA -0.064 4.574 4.640 -0.003 0.000 0.222 250 D C 0.504 176.781 176.300 -0.039 0.000 0.980 250 D CA 0.363 54.348 54.000 -0.026 0.000 0.907 250 D CB 0.502 41.294 40.800 -0.014 0.000 0.899 250 D HN 0.217 nan 8.370 nan 0.000 0.527 251 I N 1.497 122.032 120.570 -0.058 0.000 2.331 251 I HA 0.065 4.234 4.170 -0.003 0.000 0.292 251 I C 1.053 177.097 176.117 -0.121 0.000 0.998 251 I CA -0.184 61.067 61.300 -0.082 0.000 1.267 251 I CB 1.620 39.556 38.000 -0.106 0.000 1.386 251 I HN -0.214 nan 8.210 nan 0.000 0.476 252 D N 4.079 124.407 120.400 -0.120 0.000 2.379 252 D HA 0.077 4.716 4.640 -0.003 0.000 0.218 252 D C 0.276 176.271 176.300 -0.507 0.000 1.006 252 D CA 0.854 54.715 54.000 -0.231 0.000 0.893 252 D CB 0.788 41.516 40.800 -0.120 0.000 1.019 252 D HN 0.498 nan 8.370 nan 0.000 0.503 253 H N 0.039 119.031 119.070 -0.130 0.000 2.771 253 H HA 0.423 4.978 4.556 -0.002 0.000 0.361 253 H C -0.821 174.357 175.328 -0.250 0.000 1.108 253 H CA -0.500 55.446 56.048 -0.171 0.000 1.201 253 H CB 2.733 32.434 29.762 -0.101 0.000 1.681 253 H HN -0.262 nan 8.280 nan 0.000 0.534 254 V N 4.618 124.342 119.914 -0.318 0.000 2.448 254 V HA 0.219 4.338 4.120 -0.003 0.000 0.295 254 V C -0.110 175.811 176.094 -0.289 0.000 1.025 254 V CA -0.784 61.250 62.300 -0.443 0.000 0.859 254 V CB 1.802 32.974 31.823 -1.085 0.000 0.988 254 V HN 0.487 nan 8.190 nan 0.000 0.431 255 I N 4.123 124.614 120.570 -0.131 0.000 2.330 255 I HA 0.376 4.545 4.170 -0.003 0.000 0.286 255 I C -0.021 176.099 176.117 0.006 0.000 1.025 255 I CA -0.338 60.928 61.300 -0.057 0.000 1.197 255 I CB 0.843 38.838 38.000 -0.008 0.000 1.358 255 I HN 0.684 nan 8.210 nan 0.000 0.467 256 C N 6.653 125.989 119.300 0.061 0.000 2.455 256 C HA 0.448 4.906 4.460 -0.003 0.000 0.320 256 C C 0.490 175.575 174.990 0.158 0.000 1.226 256 C CA -0.537 58.566 59.018 0.140 0.000 1.569 256 C CB 0.420 28.306 27.740 0.245 0.000 2.200 256 C HN 0.861 nan 8.230 nan 0.000 0.491 257 H N 3.854 122.969 119.070 0.074 0.000 3.188 257 H HA 0.017 4.571 4.556 -0.003 0.000 0.255 257 H C 0.451 175.808 175.328 0.047 0.000 0.815 257 H CA 1.669 57.761 56.048 0.073 0.000 1.436 257 H CB 0.293 30.118 29.762 0.105 0.000 1.378 257 H HN 0.750 nan 8.280 nan 0.000 0.510 258 Q N 5.457 125.100 119.800 -0.263 0.000 3.300 258 Q HA 0.252 4.590 4.340 -0.003 0.000 0.271 258 Q C -2.572 173.283 176.000 -0.241 0.000 0.926 258 Q CA -1.816 53.851 55.803 -0.226 0.000 0.788 258 Q CB 1.562 30.253 28.738 -0.078 0.000 1.385 258 Q HN 0.390 nan 8.270 nan 0.000 0.424 259 P HA -0.124 nan 4.420 nan 0.000 0.229 259 P C -0.615 176.625 177.300 -0.101 0.000 1.160 259 P CA 1.164 64.144 63.100 -0.200 0.000 0.777 259 P CB 0.201 31.782 31.700 -0.198 0.000 0.814 260 N N -2.822 115.820 118.700 -0.096 0.000 3.020 260 N HA 0.153 4.892 4.740 -0.003 0.000 0.248 260 N C -0.084 175.391 175.510 -0.058 0.000 1.480 260 N CA -0.829 52.187 53.050 -0.057 0.000 0.874 260 N CB -0.096 38.369 38.487 -0.035 0.000 1.433 260 N HN -0.352 nan 8.380 nan 0.000 0.530 261 L N 0.210 121.401 121.223 -0.053 0.000 2.341 261 L HA 0.311 4.650 4.340 -0.003 0.000 0.214 261 L C 1.903 178.743 176.870 -0.051 0.000 1.115 261 L CA 1.260 56.065 54.840 -0.058 0.000 0.820 261 L CB -0.627 41.398 42.059 -0.058 0.000 0.944 261 L HN 0.619 nan 8.230 nan 0.000 0.452 262 R N -0.754 119.733 120.500 -0.021 0.000 2.115 262 R HA -0.007 4.331 4.340 -0.003 0.000 0.226 262 R C 2.085 178.472 176.300 0.146 0.000 1.100 262 R CA 1.405 57.526 56.100 0.034 0.000 0.980 262 R CB -0.336 29.968 30.300 0.006 0.000 0.875 262 R HN 0.337 nan 8.270 nan 0.000 0.445 263 I N 0.559 121.201 120.570 0.121 0.000 2.315 263 I HA -0.225 3.944 4.170 -0.003 0.000 0.248 263 I C 2.185 178.247 176.117 -0.092 0.000 1.117 263 I CA 0.882 62.179 61.300 -0.005 0.000 1.404 263 I CB -0.381 37.570 38.000 -0.082 0.000 1.071 263 I HN 0.113 nan 8.210 nan 0.000 0.419 264 L N 1.320 122.486 121.223 -0.095 0.000 2.027 264 L HA -0.179 4.159 4.340 -0.003 0.000 0.206 264 L C 2.021 178.730 176.870 -0.269 0.000 1.074 264 L CA 1.983 56.730 54.840 -0.155 0.000 0.745 264 L CB -0.816 41.169 42.059 -0.124 0.000 0.898 264 L HN 0.126 nan 8.230 nan 0.000 0.433 265 D N -0.243 120.041 120.400 -0.193 0.000 2.104 265 D HA -0.191 4.447 4.640 -0.003 0.000 0.194 265 D C 2.196 178.403 176.300 -0.156 0.000 0.994 265 D CA 1.604 55.489 54.000 -0.191 0.000 0.830 265 D CB -0.271 40.465 40.800 -0.106 0.000 0.959 265 D HN 0.446 nan 8.370 nan 0.000 0.452 266 A N 0.607 123.384 122.820 -0.071 0.000 1.865 266 A HA -0.175 4.144 4.320 -0.003 0.000 0.217 266 A C 2.584 180.094 177.584 -0.123 0.000 1.191 266 A CA 1.717 53.725 52.037 -0.048 0.000 0.623 266 A CB -0.889 18.120 19.000 0.016 0.000 0.826 266 A HN 0.159 nan 8.150 nan 0.000 0.444 267 V N 0.318 120.136 119.914 -0.160 0.000 2.295 267 V HA -0.276 3.843 4.120 -0.003 0.000 0.246 267 V C 2.797 178.820 176.094 -0.118 0.000 1.049 267 V CA 2.183 64.409 62.300 -0.124 0.000 1.024 267 V CB -0.785 30.996 31.823 -0.069 0.000 0.648 267 V HN 0.717 nan 8.190 nan 0.000 0.447 268 Q N 0.432 120.026 119.800 -0.344 0.000 2.030 268 Q HA -0.292 4.046 4.340 -0.003 0.000 0.204 268 Q C 2.257 178.145 176.000 -0.188 0.000 0.986 268 Q CA 2.492 57.992 55.803 -0.506 0.000 0.843 268 Q CB -0.202 27.915 28.738 -1.035 0.000 0.904 268 Q HN 0.690 nan 8.270 nan 0.000 0.420 269 E N 0.211 120.309 120.200 -0.170 0.000 2.110 269 E HA -0.168 4.180 4.350 -0.003 0.000 0.193 269 E C 2.125 178.691 176.600 -0.056 0.000 0.988 269 E CA 1.548 57.892 56.400 -0.094 0.000 0.804 269 E CB 0.012 29.663 29.700 -0.081 0.000 0.745 269 E HN 0.425 nan 8.360 nan 0.000 0.458 270 Q N -0.382 119.383 119.800 -0.059 0.000 2.046 270 Q HA -0.079 4.260 4.340 -0.003 0.000 0.200 270 Q C 2.284 178.270 176.000 -0.024 0.000 0.975 270 Q CA 1.306 57.082 55.803 -0.044 0.000 0.836 270 Q CB -0.103 28.598 28.738 -0.062 0.000 0.896 270 Q HN 0.319 nan 8.270 nan 0.000 0.428 271 L N -0.767 120.454 121.223 -0.003 0.000 2.191 271 L HA -0.074 4.265 4.340 -0.003 0.000 0.212 271 L C 1.330 178.215 176.870 0.026 0.000 1.103 271 L CA 0.846 55.701 54.840 0.025 0.000 0.769 271 L CB -0.518 41.593 42.059 0.087 0.000 0.908 271 L HN 0.559 nan 8.230 nan 0.000 0.438 272 G N 0.653 109.467 108.800 0.024 0.000 2.147 272 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.244 272 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.244 272 G C 0.117 175.039 174.900 0.037 0.000 1.005 272 G CA -0.072 45.039 45.100 0.018 0.000 0.713 272 G HN 0.297 nan 8.290 nan 0.000 0.515 273 I N 1.383 122.008 120.570 0.091 0.000 2.428 273 I HA 0.291 4.460 4.170 -0.003 0.000 0.289 273 I C -1.646 174.540 176.117 0.115 0.000 1.019 273 I CA -2.458 58.899 61.300 0.096 0.000 1.351 273 I CB 1.280 39.339 38.000 0.097 0.000 1.412 273 I HN -0.126 nan 8.210 nan 0.000 0.513 274 P HA 0.014 nan 4.420 nan 0.000 0.267 274 P C -0.024 177.246 177.300 -0.050 0.000 1.200 274 P CA 0.002 63.068 63.100 -0.055 0.000 0.772 274 P CB 0.535 32.147 31.700 -0.146 0.000 0.855 275 Q N 1.285 121.089 119.800 0.007 0.000 2.096 275 Q HA -0.241 4.098 4.340 -0.003 0.000 0.204 275 Q C 1.967 178.021 176.000 0.089 0.000 0.982 275 Q CA 1.551 57.367 55.803 0.021 0.000 0.850 275 Q CB -0.465 28.273 28.738 0.000 0.000 0.901 275 Q HN 0.673 nan 8.270 nan 0.000 0.422 276 H N -0.135 118.990 119.070 0.093 0.000 2.543 276 H HA -0.014 4.541 4.556 -0.002 0.000 0.286 276 H C 0.970 176.337 175.328 0.065 0.000 1.037 276 H CA 0.887 56.979 56.048 0.073 0.000 1.250 276 H CB 0.055 29.841 29.762 0.040 0.000 1.373 276 H HN 0.172 nan 8.280 nan 0.000 0.580 277 K N 0.241 120.439 120.400 -0.336 0.000 2.418 277 K HA 0.072 4.391 4.320 -0.003 0.000 0.195 277 K C -0.321 176.157 176.600 -0.202 0.000 1.035 277 K CA 0.022 56.131 56.287 -0.297 0.000 1.003 277 K CB 0.233 32.476 32.500 -0.429 0.000 0.793 277 K HN 0.128 nan 8.250 nan 0.000 0.494 278 F N 1.440 121.294 119.950 -0.160 0.000 2.411 278 F HA 0.232 4.758 4.527 -0.003 0.000 0.355 278 F C 0.532 176.200 175.800 -0.220 0.000 1.117 278 F CA -1.064 56.845 58.000 -0.151 0.000 1.139 278 F CB 0.900 39.825 39.000 -0.124 0.000 1.120 278 F HN -0.097 nan 8.300 nan 0.000 0.493 279 A N 4.205 126.878 122.820 -0.245 0.000 2.451 279 A HA 0.510 4.829 4.320 -0.003 0.000 0.266 279 A C -0.476 176.841 177.584 -0.445 0.000 1.119 279 A CA -0.399 51.174 52.037 -0.772 0.000 0.786 279 A CB -0.008 18.251 19.000 -1.236 0.000 1.061 279 A HN 0.545 nan 8.150 nan 0.000 0.503 280 V N 3.480 123.219 119.914 -0.291 0.000 2.398 280 V HA 0.474 4.593 4.120 -0.003 0.000 0.286 280 V C 1.118 177.272 176.094 0.099 0.000 1.026 280 V CA 0.444 62.723 62.300 -0.035 0.000 0.868 280 V CB 1.157 32.997 31.823 0.028 0.000 0.982 280 V HN 1.131 nan 8.190 nan 0.000 0.443 281 T N 0.471 115.072 114.554 0.078 0.000 2.966 281 T HA -0.008 4.341 4.350 -0.003 0.000 0.254 281 T C 1.547 176.292 174.700 0.074 0.000 0.961 281 T CA 0.818 62.989 62.100 0.118 0.000 0.915 281 T CB 0.464 69.403 68.868 0.118 0.000 1.186 281 T HN 0.273 nan 8.240 nan 0.000 0.505 282 V N 3.839 123.775 119.914 0.037 0.000 2.546 282 V HA -0.209 3.910 4.120 -0.003 0.000 0.254 282 V C 2.288 178.397 176.094 0.024 0.000 1.076 282 V CA 2.797 65.109 62.300 0.020 0.000 1.087 282 V CB -0.702 31.111 31.823 -0.016 0.000 0.674 282 V HN 0.741 nan 8.190 nan 0.000 0.470 283 D N -0.308 120.110 120.400 0.030 0.000 2.149 283 D HA -0.215 4.423 4.640 -0.003 0.000 0.201 283 D C 2.111 178.432 176.300 0.036 0.000 0.972 283 D CA 1.414 55.427 54.000 0.023 0.000 0.835 283 D CB -0.442 40.371 40.800 0.022 0.000 0.966 283 D HN 0.495 nan 8.370 nan 0.000 0.476 284 R N -1.002 119.542 120.500 0.073 0.000 2.189 284 R HA 0.224 4.562 4.340 -0.003 0.000 0.203 284 R C 1.429 177.827 176.300 0.162 0.000 1.012 284 R CA 0.053 56.219 56.100 0.110 0.000 1.015 284 R CB 0.307 30.692 30.300 0.143 0.000 0.938 284 R HN 0.107 nan 8.270 nan 0.000 0.472 285 L N -0.854 120.458 121.223 0.149 0.000 2.609 285 L HA 0.327 4.666 4.340 -0.003 0.000 0.230 285 L C 0.970 177.914 176.870 0.125 0.000 1.087 285 L CA 0.788 55.744 54.840 0.193 0.000 0.874 285 L CB 0.323 42.477 42.059 0.159 0.000 1.114 285 L HN 0.312 nan 8.230 nan 0.000 0.488 286 G N 0.648 109.488 108.800 0.067 0.000 2.698 286 G HA2 -0.334 3.625 3.960 -0.003 0.000 0.233 286 G HA3 -0.334 3.625 3.960 -0.003 0.000 0.233 286 G C -0.113 174.814 174.900 0.046 0.000 1.352 286 G CA -0.060 45.068 45.100 0.046 0.000 0.879 286 G HN 0.379 nan 8.290 nan 0.000 0.567 287 N N 0.353 119.074 118.700 0.036 0.000 2.420 287 N HA 0.525 5.263 4.740 -0.003 0.000 0.249 287 N C 1.013 176.549 175.510 0.044 0.000 1.033 287 N CA -0.289 52.773 53.050 0.019 0.000 0.944 287 N CB 0.304 38.782 38.487 -0.015 0.000 1.113 287 N HN 0.503 nan 8.380 nan 0.000 0.502 288 M N 3.242 122.873 119.600 0.052 0.000 2.549 288 M HA 0.310 4.788 4.480 -0.003 0.000 0.273 288 M C 1.067 177.398 176.300 0.051 0.000 1.213 288 M CA -0.408 54.931 55.300 0.066 0.000 0.976 288 M CB -0.317 32.334 32.600 0.084 0.000 1.457 288 M HN 0.660 nan 8.290 nan 0.000 0.485 289 A N 1.255 124.095 122.820 0.033 0.000 5.481 289 A HA -0.367 3.951 4.320 -0.003 0.000 0.318 289 A C 1.676 179.293 177.584 0.055 0.000 1.837 289 A CA 2.388 54.445 52.037 0.033 0.000 0.717 289 A CB -2.060 16.950 19.000 0.017 0.000 1.349 289 A HN 0.744 nan 8.150 nan 0.000 0.388 290 S N -0.048 115.677 115.700 0.041 0.000 2.440 290 S HA 0.097 4.566 4.470 -0.003 0.000 0.238 290 S C 1.904 176.531 174.600 0.045 0.000 1.010 290 S CA 1.987 60.209 58.200 0.037 0.000 0.972 290 S CB -0.921 62.286 63.200 0.012 0.000 0.774 290 S HN 2.224 nan 8.310 nan 0.000 0.501 291 A N 1.168 124.017 122.820 0.049 0.000 2.066 291 A HA 0.120 4.439 4.320 -0.003 0.000 0.218 291 A C 2.393 180.011 177.584 0.055 0.000 1.157 291 A CA 1.321 53.390 52.037 0.054 0.000 0.670 291 A CB -0.949 18.089 19.000 0.063 0.000 0.804 291 A HN 0.536 nan 8.150 nan 0.000 0.453 292 S N -0.530 115.205 115.700 0.059 0.000 2.356 292 S HA -0.126 4.343 4.470 -0.003 0.000 0.223 292 S C 2.121 176.751 174.600 0.050 0.000 1.032 292 S CA 1.876 60.108 58.200 0.054 0.000 1.005 292 S CB -0.413 62.817 63.200 0.050 0.000 0.867 292 S HN 0.691 nan 8.310 nan 0.000 0.449 293 T N 2.615 117.208 114.554 0.064 0.000 2.643 293 T HA -0.056 4.293 4.350 -0.003 0.000 0.264 293 T C -0.738 173.982 174.700 0.032 0.000 1.045 293 T CA 1.545 63.680 62.100 0.059 0.000 1.155 293 T CB -1.177 67.739 68.868 0.081 0.000 0.863 293 T HN 0.410 nan 8.240 nan 0.000 0.420 294 P HA 0.045 nan 4.420 nan 0.000 0.225 294 P C 1.761 179.064 177.300 0.004 0.000 1.156 294 P CA 0.653 63.752 63.100 -0.001 0.000 0.787 294 P CB -0.257 31.441 31.700 -0.003 0.000 0.802 295 V N -0.282 119.640 119.914 0.014 0.000 2.453 295 V HA -0.137 3.982 4.120 -0.003 0.000 0.247 295 V C 2.087 178.118 176.094 -0.104 0.000 1.048 295 V CA 2.603 64.876 62.300 -0.044 0.000 1.049 295 V CB -1.821 29.986 31.823 -0.027 0.000 0.672 295 V HN 0.031 nan 8.190 nan 0.000 0.457 296 T N 1.252 115.804 114.554 -0.003 0.000 2.720 296 T HA -0.171 4.178 4.350 -0.003 0.000 0.268 296 T C 1.783 176.579 174.700 0.160 0.000 1.037 296 T CA 2.230 64.386 62.100 0.094 0.000 1.144 296 T CB -0.420 68.474 68.868 0.043 0.000 0.864 296 T HN 0.459 nan 8.240 nan 0.000 0.444 297 L N 1.074 122.345 121.223 0.080 0.000 2.056 297 L HA 0.156 4.495 4.340 -0.003 0.000 0.207 297 L C 2.581 179.530 176.870 0.132 0.000 1.078 297 L CA 1.733 56.642 54.840 0.115 0.000 0.749 297 L CB -0.927 41.142 42.059 0.016 0.000 0.901 297 L HN 0.211 nan 8.230 nan 0.000 0.433 298 A N -0.795 122.040 122.820 0.025 0.000 1.898 298 A HA -0.212 4.107 4.320 -0.003 0.000 0.216 298 A C 2.286 179.917 177.584 0.079 0.000 1.181 298 A CA 1.982 54.050 52.037 0.052 0.000 0.620 298 A CB -0.552 18.525 19.000 0.129 0.000 0.819 298 A HN 0.497 nan 8.150 nan 0.000 0.442 299 M N -1.929 117.576 119.600 -0.159 0.000 2.149 299 M HA -0.109 4.370 4.480 -0.003 0.000 0.261 299 M C 1.365 177.565 176.300 -0.168 0.000 1.064 299 M CA 1.592 56.709 55.300 -0.306 0.000 1.102 299 M CB -0.301 31.985 32.600 -0.523 0.000 1.369 299 M HN 0.475 nan 8.290 nan 0.000 0.408 300 F N -2.165 117.788 119.950 0.005 0.000 2.727 300 F HA -0.008 4.518 4.527 -0.003 0.000 0.302 300 F C 1.867 177.694 175.800 0.045 0.000 1.097 300 F CA -0.157 57.857 58.000 0.023 0.000 1.330 300 F CB -0.242 38.763 39.000 0.008 0.000 1.084 300 F HN 0.295 nan 8.300 nan 0.000 0.578 301 W N 2.989 124.307 121.300 0.030 0.000 2.305 301 W HA -0.197 4.463 4.660 -0.001 0.000 0.308 301 W C -1.030 175.468 176.519 -0.035 0.000 1.226 301 W CA 1.658 58.986 57.345 -0.028 0.000 1.253 301 W CB -1.282 28.166 29.460 -0.020 0.000 1.146 301 W HN 0.007 nan 8.180 nan 0.000 0.507 302 P HA -0.106 nan 4.420 nan 0.000 0.225 302 P C 0.686 177.944 177.300 -0.070 0.000 1.148 302 P CA 1.596 64.686 63.100 -0.016 0.000 0.779 302 P CB -0.244 31.473 31.700 0.027 0.000 0.780 303 D N -1.008 119.351 120.400 -0.068 0.000 2.333 303 D HA 0.062 4.700 4.640 -0.003 0.000 0.208 303 D C 0.816 177.016 176.300 -0.166 0.000 0.984 303 D CA 0.320 54.300 54.000 -0.034 0.000 0.873 303 D CB -0.012 40.854 40.800 0.111 0.000 0.935 303 D HN 0.239 nan 8.370 nan 0.000 0.521 304 I N 2.091 122.410 120.570 -0.419 0.000 2.379 304 I HA 0.030 4.199 4.170 -0.003 0.000 0.290 304 I C 0.594 176.517 176.117 -0.323 0.000 1.063 304 I CA -0.060 60.906 61.300 -0.557 0.000 1.351 304 I CB 0.452 37.972 38.000 -0.800 0.000 1.410 304 I HN -0.283 nan 8.210 nan 0.000 0.505 305 Q N 7.997 127.724 119.800 -0.123 0.000 2.193 305 Q HA 0.392 4.730 4.340 -0.003 0.000 0.246 305 Q C -2.245 173.706 176.000 -0.080 0.000 0.959 305 Q CA -1.948 53.808 55.803 -0.078 0.000 0.904 305 Q CB 0.789 29.525 28.738 -0.004 0.000 1.238 305 Q HN 0.365 nan 8.270 nan 0.000 0.469 306 P HA -0.104 nan 4.420 nan 0.000 0.264 306 P C 0.439 177.721 177.300 -0.030 0.000 1.183 306 P CA 1.100 64.174 63.100 -0.044 0.000 0.763 306 P CB 0.362 32.046 31.700 -0.027 0.000 0.807 307 G N 1.776 110.557 108.800 -0.031 0.000 2.184 307 G HA2 -0.265 3.694 3.960 -0.003 0.000 0.264 307 G HA3 -0.265 3.694 3.960 -0.003 0.000 0.264 307 G C 0.211 175.099 174.900 -0.019 0.000 0.975 307 G CA -0.079 45.005 45.100 -0.026 0.000 0.642 307 G HN 0.619 nan 8.290 nan 0.000 0.536 308 Q N 0.016 119.809 119.800 -0.011 0.000 2.373 308 Q HA 0.481 4.819 4.340 -0.003 0.000 0.255 308 Q C 0.490 176.506 176.000 0.026 0.000 0.980 308 Q CA -0.021 55.796 55.803 0.024 0.000 0.882 308 Q CB 0.689 29.480 28.738 0.088 0.000 1.249 308 Q HN 0.417 nan 8.270 nan 0.000 0.438 309 R N 0.940 121.459 120.500 0.033 0.000 2.346 309 R HA 0.450 4.788 4.340 -0.003 0.000 0.311 309 R C -1.021 175.317 176.300 0.063 0.000 0.983 309 R CA -0.488 55.627 56.100 0.026 0.000 0.880 309 R CB 1.297 31.588 30.300 -0.014 0.000 1.100 309 R HN 0.308 nan 8.270 nan 0.000 0.453 310 V N 4.634 124.607 119.914 0.098 0.000 2.459 310 V HA 0.346 4.465 4.120 -0.003 0.000 0.295 310 V C -0.668 175.466 176.094 0.067 0.000 1.029 310 V CA -0.930 61.434 62.300 0.106 0.000 0.874 310 V CB 1.708 33.620 31.823 0.148 0.000 0.985 310 V HN 0.496 nan 8.190 nan 0.000 0.438 311 L N 6.131 127.355 121.223 0.001 0.000 2.296 311 L HA 0.706 5.044 4.340 -0.003 0.000 0.286 311 L C -0.516 176.346 176.870 -0.013 0.000 1.023 311 L CA 0.072 54.904 54.840 -0.014 0.000 0.812 311 L CB 1.684 43.704 42.059 -0.064 0.000 1.223 311 L HN 0.475 nan 8.230 nan 0.000 0.421 312 V N 6.578 126.510 119.914 0.030 0.000 2.417 312 V HA 0.525 4.643 4.120 -0.003 0.000 0.291 312 V C -0.313 175.816 176.094 0.058 0.000 1.024 312 V CA -0.532 61.792 62.300 0.041 0.000 0.861 312 V CB 1.588 33.446 31.823 0.058 0.000 0.985 312 V HN 0.581 nan 8.190 nan 0.000 0.436 313 L N 5.049 126.315 121.223 0.072 0.000 2.404 313 L HA 0.672 5.011 4.340 -0.003 0.000 0.272 313 L C 0.038 176.991 176.870 0.139 0.000 0.980 313 L CA -0.335 54.564 54.840 0.099 0.000 0.836 313 L CB 2.314 44.421 42.059 0.080 0.000 1.238 313 L HN 0.791 nan 8.230 nan 0.000 0.408 314 T N -1.117 113.529 114.554 0.154 0.000 2.932 314 T HA 0.728 5.076 4.350 -0.003 0.000 0.289 314 T C -1.078 173.698 174.700 0.127 0.000 1.039 314 T CA -0.816 61.365 62.100 0.136 0.000 1.024 314 T CB 2.477 71.415 68.868 0.117 0.000 1.090 314 T HN 0.425 nan 8.240 nan 0.000 0.496 315 Y N -0.609 119.493 120.300 -0.329 0.000 2.581 315 Y HA 0.631 5.180 4.550 -0.002 0.000 0.337 315 Y C -0.598 174.977 175.900 -0.541 0.000 1.108 315 Y CA -0.390 57.482 58.100 -0.380 0.000 1.033 315 Y CB 1.921 40.061 38.460 -0.533 0.000 1.318 315 Y HN 1.244 nan 8.280 nan 0.000 0.459 316 G N 1.695 109.996 108.800 -0.831 0.000 2.704 316 G HA2 0.418 4.377 3.960 -0.003 0.000 0.293 316 G HA3 0.418 4.377 3.960 -0.003 0.000 0.293 316 G C -1.385 173.168 174.900 -0.579 0.000 1.421 316 G CA -0.673 44.135 45.100 -0.487 0.000 0.870 316 G HN 0.749 nan 8.290 nan 0.000 0.492 317 S N -0.750 114.788 115.700 -0.272 0.000 2.553 317 S HA 0.418 4.886 4.470 -0.003 0.000 0.293 317 S C 1.483 175.931 174.600 -0.252 0.000 1.296 317 S CA 2.081 60.158 58.200 -0.206 0.000 1.046 317 S CB 0.267 63.369 63.200 -0.164 0.000 0.810 317 S HN 2.423 nan 8.310 nan 0.000 0.505 318 G N 3.167 111.837 108.800 -0.216 0.000 2.893 318 G HA2 0.217 4.175 3.960 -0.003 0.000 0.160 318 G HA3 0.217 4.175 3.960 -0.003 0.000 0.160 318 G C 0.059 174.982 174.900 0.038 0.000 2.432 318 G CA 0.086 45.099 45.100 -0.145 0.000 1.388 318 G HN 1.503 nan 8.290 nan 0.000 0.415 319 A N 0.813 123.704 122.820 0.117 0.000 2.302 319 A HA 0.798 5.117 4.320 -0.003 0.000 0.285 319 A C 0.566 178.113 177.584 -0.062 0.000 1.105 319 A CA 1.140 53.187 52.037 0.018 0.000 0.816 319 A CB 0.532 19.711 19.000 0.299 0.000 1.067 319 A HN 1.891 nan 8.150 nan 0.000 0.489 320 T N -1.545 112.872 114.554 -0.229 0.000 2.916 320 T HA 0.798 5.146 4.350 -0.003 0.000 0.292 320 T C -0.701 173.977 174.700 -0.036 0.000 1.055 320 T CA -0.522 61.416 62.100 -0.270 0.000 1.009 320 T CB 1.162 69.782 68.868 -0.414 0.000 1.118 320 T HN 1.454 nan 8.240 nan 0.000 0.497 321 W N -0.717 120.619 121.300 0.060 0.000 2.988 321 W HA 0.820 5.480 4.660 -0.000 0.000 0.355 321 W C -0.790 175.822 176.519 0.155 0.000 1.233 321 W CA -1.250 56.143 57.345 0.079 0.000 1.176 321 W CB 0.808 30.336 29.460 0.114 0.000 1.477 321 W HN 1.078 nan 8.180 nan 0.000 0.582 322 G N 0.016 109.051 108.800 0.391 0.000 2.733 322 G HA2 0.739 4.698 3.960 -0.003 0.000 0.297 322 G HA3 0.739 4.698 3.960 -0.003 0.000 0.297 322 G C -2.207 172.815 174.900 0.204 0.000 1.452 322 G CA -0.323 44.916 45.100 0.232 0.000 0.940 322 G HN 1.319 nan 8.290 nan 0.000 0.547 323 A N 0.062 122.975 122.820 0.154 0.000 2.374 323 A HA 0.988 5.306 4.320 -0.003 0.000 0.305 323 A C -0.028 177.608 177.584 0.085 0.000 1.053 323 A CA 0.019 52.125 52.037 0.114 0.000 0.726 323 A CB 1.574 20.640 19.000 0.109 0.000 1.229 323 A HN 2.258 nan 8.150 nan 0.000 0.431 324 A N 1.540 124.404 122.820 0.075 0.000 2.350 324 A HA 0.769 5.087 4.320 -0.003 0.000 0.324 324 A C -1.149 176.473 177.584 0.063 0.000 1.118 324 A CA -0.476 51.606 52.037 0.074 0.000 0.783 324 A CB 1.132 20.186 19.000 0.091 0.000 1.236 324 A HN 1.585 nan 8.150 nan 0.000 0.457 325 L N 1.844 123.089 121.223 0.036 0.000 2.333 325 L HA 0.716 5.055 4.340 -0.003 0.000 0.280 325 L C -1.456 175.446 176.870 0.052 0.000 1.004 325 L CA -0.385 54.452 54.840 -0.005 0.000 0.820 325 L CB 1.276 43.234 42.059 -0.168 0.000 1.247 325 L HN 0.665 nan 8.230 nan 0.000 0.416 326 Y N 4.591 124.881 120.300 -0.017 0.000 2.442 326 Y HA 0.650 5.199 4.550 -0.003 0.000 0.344 326 Y C -0.852 175.053 175.900 0.009 0.000 0.976 326 Y CA -0.737 57.380 58.100 0.027 0.000 1.040 326 Y CB 1.463 39.990 38.460 0.111 0.000 1.228 326 Y HN 0.655 nan 8.280 nan 0.000 0.451 327 R N 5.296 125.521 120.500 -0.459 0.000 2.476 327 R HA 0.355 4.693 4.340 -0.003 0.000 0.305 327 R C -1.053 175.099 176.300 -0.245 0.000 0.965 327 R CA -0.828 55.142 56.100 -0.217 0.000 0.867 327 R CB 1.166 31.363 30.300 -0.173 0.000 1.176 327 R HN 0.699 nan 8.270 nan 0.000 0.447 328 K N 4.550 124.934 120.400 -0.028 0.000 2.382 328 K HA 0.158 4.476 4.320 -0.003 0.000 0.275 328 K C -2.158 174.424 176.600 -0.030 0.000 1.009 328 K CA -1.374 54.925 56.287 0.021 0.000 0.970 328 K CB 0.798 33.265 32.500 -0.055 0.000 0.934 328 K HN 0.350 nan 8.250 nan 0.000 0.479 329 P HA 0.000 nan 4.420 nan 0.000 0.216 329 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 329 P CB 0.000 31.707 31.700 0.012 0.000 0.726