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 3a5x_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQVINTNSLS LLTQNNLNKS QSALGTAIER LSSGLRINSA KDDAAGQAIA DATA SEQUENCE NRFTANIKGL TQASRNANDG ISIAQTTEGA LNEINNNLQR VRELAVQSAN DATA SEQUENCE STNSQSDLDS IQAEITQRLN EIDRVSGQTQ FNGVKVLAQD NTLTIQVGAN DATA SEQUENCE DGETIDIDLK QINSQTLGLD TLNVQQKYKV SDTAATVTGY ADTTIALDNS DATA SEQUENCE TFKASATGLG GTDQKIDGDL KFDDTTGKYY AKVTVTGGTG KDGYYEVSVD DATA SEQUENCE KTNGEVTLAG GATSPLTGGL PATATEDVKN VQVANADLTE AKAALTAAGV DATA SEQUENCE TGTASVVKMS YTDNNGKTID GGLAVKVGDD YYSATQNKDG SISINTTKYT DATA SEQUENCE ADDGTSKTAL NKLGGADGKT EVVSIGGKTY AASKAEGHNF KAQPDLAEAA DATA SEQUENCE ATTTENPLQK IDAALAQVDT LRSDLAAVQN RFNSAITNLG NTVNNLTSAR DATA SEQUENCE SRIEDSDYAT EVSNMSRAQI LQQAGTSVLA QANQVPQNVL SLLR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 Q N 1.796 121.596 119.800 -0.000 0.000 2.115 2 Q HA 0.203 4.544 4.340 0.002 0.000 0.249 2 Q C 0.400 176.400 176.000 -0.000 0.000 0.830 2 Q CA 0.522 56.325 55.803 -0.000 0.000 1.104 2 Q CB -0.671 28.067 28.738 -0.000 0.000 1.207 2 Q HN 0.744 nan 8.270 nan 0.000 0.464 3 V N 1.345 121.259 119.914 -0.000 0.000 2.428 3 V HA -0.359 3.763 4.120 0.002 0.000 0.255 3 V C 2.388 178.482 176.094 -0.000 0.000 1.080 3 V CA 2.339 64.639 62.300 -0.000 0.000 1.083 3 V CB -1.100 30.723 31.823 -0.000 0.000 0.665 3 V HN 0.454 nan 8.190 nan 0.000 0.461 4 I N 0.687 121.256 120.570 -0.000 0.000 2.121 4 I HA -0.372 3.799 4.170 0.002 0.000 0.243 4 I C 2.393 178.510 176.117 -0.000 0.000 1.047 4 I CA 2.301 63.600 61.300 -0.000 0.000 1.308 4 I CB -0.855 37.145 38.000 -0.000 0.000 1.015 4 I HN 0.410 nan 8.210 nan 0.000 0.410 5 N N 0.080 118.780 118.700 -0.000 0.000 2.135 5 N HA -0.151 4.591 4.740 0.002 0.000 0.186 5 N C 1.992 177.502 175.510 -0.000 0.000 1.027 5 N CA 1.975 55.025 53.050 -0.000 0.000 0.849 5 N CB -0.693 37.794 38.487 -0.000 0.000 1.002 5 N HN 0.414 nan 8.380 nan 0.000 0.425 6 T N 1.821 116.375 114.554 -0.000 0.000 2.607 6 T HA -0.189 4.163 4.350 0.002 0.000 0.267 6 T C 1.733 176.433 174.700 -0.000 0.000 1.049 6 T CA 1.489 63.589 62.100 -0.000 0.000 1.162 6 T CB -0.311 68.557 68.868 -0.000 0.000 0.863 6 T HN 0.196 nan 8.240 nan 0.000 0.424 7 N N -0.100 118.600 118.700 -0.000 0.000 2.058 7 N HA -0.111 4.631 4.740 0.002 0.000 0.191 7 N C 2.273 177.783 175.510 -0.000 0.000 1.037 7 N CA 1.744 54.794 53.050 -0.000 0.000 0.848 7 N CB -0.654 37.833 38.487 -0.000 0.000 1.021 7 N HN 0.437 nan 8.380 nan 0.000 0.422 8 S N 1.195 116.895 115.700 -0.000 0.000 2.392 8 S HA -0.125 4.346 4.470 0.002 0.000 0.232 8 S C 1.997 176.597 174.600 -0.000 0.000 1.041 8 S CA 0.972 59.172 58.200 -0.000 0.000 1.026 8 S CB -0.535 62.665 63.200 -0.000 0.000 0.845 8 S HN 0.431 nan 8.310 nan 0.000 0.465 9 L N 1.115 122.338 121.223 -0.000 0.000 1.989 9 L HA -0.064 4.277 4.340 0.002 0.000 0.211 9 L C 2.335 179.205 176.870 -0.000 0.000 1.071 9 L CA 2.702 57.542 54.840 -0.000 0.000 0.749 9 L CB -1.800 40.259 42.059 -0.000 0.000 0.890 9 L HN 0.433 nan 8.230 nan 0.000 0.431 10 S N -0.249 115.451 115.700 -0.000 0.000 2.383 10 S HA -0.124 4.347 4.470 0.002 0.000 0.229 10 S C 2.079 176.679 174.600 0.000 0.000 1.030 10 S CA 1.167 59.367 58.200 -0.000 0.000 1.002 10 S CB -0.199 63.001 63.200 -0.000 0.000 0.829 10 S HN 0.543 nan 8.310 nan 0.000 0.467 11 L N 0.719 121.942 121.223 0.000 0.000 2.291 11 L HA 0.008 4.350 4.340 0.002 0.000 0.214 11 L C 2.147 179.017 176.870 0.000 0.000 1.120 11 L CA 0.589 55.429 54.840 0.000 0.000 0.799 11 L CB -0.402 41.657 42.059 0.000 0.000 0.925 11 L HN 0.351 nan 8.230 nan 0.000 0.446 12 L N -0.841 120.382 121.223 0.000 0.000 2.056 12 L HA -0.208 4.134 4.340 0.002 0.000 0.207 12 L C 2.683 179.553 176.870 0.000 0.000 1.078 12 L CA 1.503 56.343 54.840 0.000 0.000 0.749 12 L CB -0.605 41.454 42.059 0.000 0.000 0.901 12 L HN 0.218 nan 8.230 nan 0.000 0.433 13 T N -1.383 113.171 114.554 0.000 0.000 2.746 13 T HA -0.197 4.155 4.350 0.002 0.000 0.267 13 T C 1.944 176.645 174.700 0.000 0.000 1.039 13 T CA 1.190 63.290 62.100 0.000 0.000 1.142 13 T CB 0.019 68.887 68.868 0.000 0.000 0.866 13 T HN 0.260 nan 8.240 nan 0.000 0.444 14 Q N 0.921 120.721 119.800 0.000 0.000 2.077 14 Q HA -0.135 4.207 4.340 0.002 0.000 0.206 14 Q C 2.300 178.301 176.000 0.000 0.000 0.989 14 Q CA 1.634 57.437 55.803 0.000 0.000 0.853 14 Q CB -0.604 28.134 28.738 0.000 0.000 0.907 14 Q HN 0.515 nan 8.270 nan 0.000 0.418 15 N N 0.790 119.490 118.700 0.000 0.000 2.166 15 N HA -0.116 4.625 4.740 0.002 0.000 0.186 15 N C 1.456 176.967 175.510 0.000 0.000 1.019 15 N CA 0.731 53.781 53.050 0.000 0.000 0.856 15 N CB -0.503 37.984 38.487 0.000 0.000 0.993 15 N HN 0.296 nan 8.380 nan 0.000 0.426 16 N N 0.409 119.109 118.700 0.000 0.000 2.069 16 N HA -0.124 4.617 4.740 0.002 0.000 0.191 16 N C 1.470 176.980 175.510 0.000 0.000 1.031 16 N CA 0.688 53.738 53.050 0.000 0.000 0.852 16 N CB -0.080 38.407 38.487 0.000 0.000 1.018 16 N HN 0.127 nan 8.380 nan 0.000 0.423 17 L N 1.925 123.148 121.223 0.000 0.000 2.083 17 L HA -0.122 4.220 4.340 0.002 0.000 0.209 17 L C 1.603 178.474 176.870 0.000 0.000 1.083 17 L CA 1.425 56.265 54.840 0.000 0.000 0.752 17 L CB -1.274 40.785 42.059 0.000 0.000 0.899 17 L HN 0.197 nan 8.230 nan 0.000 0.433 18 N N 0.032 118.732 118.700 0.000 0.000 2.309 18 N HA -0.199 4.543 4.740 0.002 0.000 0.182 18 N C 1.775 177.285 175.510 0.000 0.000 1.018 18 N CA 0.824 53.874 53.050 0.000 0.000 0.876 18 N CB 0.001 38.488 38.487 0.000 0.000 0.972 18 N HN 0.284 nan 8.380 nan 0.000 0.434 19 K N 0.308 120.708 120.400 0.000 0.000 2.116 19 K HA 0.114 4.435 4.320 0.002 0.000 0.203 19 K C 2.123 178.723 176.600 0.001 0.000 1.052 19 K CA 0.620 56.907 56.287 0.000 0.000 0.952 19 K CB -0.178 32.322 32.500 0.000 0.000 0.729 19 K HN -0.089 nan 8.250 nan 0.000 0.446 20 S N 0.161 115.861 115.700 0.001 0.000 2.383 20 S HA -0.152 4.319 4.470 0.002 0.000 0.227 20 S C 1.939 176.539 174.600 0.001 0.000 1.026 20 S CA 1.116 59.317 58.200 0.001 0.000 0.981 20 S CB -0.191 63.010 63.200 0.001 0.000 0.818 20 S HN 0.460 nan 8.310 nan 0.000 0.472 21 Q N 0.127 119.927 119.800 0.001 0.000 2.226 21 Q HA -0.067 4.274 4.340 0.002 0.000 0.204 21 Q C 2.077 178.078 176.000 0.001 0.000 0.975 21 Q CA 1.451 57.254 55.803 0.001 0.000 0.866 21 Q CB -0.323 28.416 28.738 0.001 0.000 0.915 21 Q HN 0.538 nan 8.270 nan 0.000 0.440 22 S N -0.691 115.009 115.700 0.001 0.000 2.406 22 S HA -0.022 4.450 4.470 0.002 0.000 0.228 22 S C 1.816 176.417 174.600 0.001 0.000 1.020 22 S CA 0.791 58.991 58.200 0.001 0.000 0.965 22 S CB -0.158 63.042 63.200 0.001 0.000 0.798 22 S HN 0.548 nan 8.310 nan 0.000 0.488 23 A N 2.525 125.346 122.820 0.001 0.000 1.883 23 A HA -0.059 4.262 4.320 0.002 0.000 0.217 23 A C 2.144 179.730 177.584 0.002 0.000 1.186 23 A CA 1.595 53.633 52.037 0.001 0.000 0.624 23 A CB -1.041 17.960 19.000 0.001 0.000 0.822 23 A HN 0.556 nan 8.150 nan 0.000 0.444 24 L N 0.037 121.261 121.223 0.002 0.000 2.081 24 L HA -0.189 4.152 4.340 0.002 0.000 0.212 24 L C 2.214 179.085 176.870 0.002 0.000 1.080 24 L CA 2.730 57.571 54.840 0.002 0.000 0.754 24 L CB -1.637 40.423 42.059 0.002 0.000 0.893 24 L HN 0.398 nan 8.230 nan 0.000 0.433 25 G N -1.247 107.554 108.800 0.002 0.000 2.433 25 G HA2 -0.317 3.644 3.960 0.002 0.000 0.216 25 G HA3 -0.317 3.644 3.960 0.002 0.000 0.216 25 G C 1.531 176.433 174.900 0.002 0.000 1.186 25 G CA 1.149 46.250 45.100 0.002 0.000 0.779 25 G HN 0.409 nan 8.290 nan 0.000 0.543 26 T N 0.985 115.540 114.554 0.002 0.000 2.759 26 T HA 0.006 4.357 4.350 0.002 0.000 0.269 26 T C 2.703 177.405 174.700 0.003 0.000 1.042 26 T CA 1.936 64.037 62.100 0.002 0.000 1.140 26 T CB -0.417 68.452 68.868 0.002 0.000 0.864 26 T HN 0.335 nan 8.240 nan 0.000 0.455 27 A N 1.603 124.425 122.820 0.003 0.000 1.902 27 A HA -0.029 4.293 4.320 0.002 0.000 0.217 27 A C 2.197 179.784 177.584 0.005 0.000 1.181 27 A CA 1.346 53.386 52.037 0.004 0.000 0.623 27 A CB -0.618 18.385 19.000 0.004 0.000 0.818 27 A HN 0.515 nan 8.150 nan 0.000 0.443 28 I N -0.166 120.407 120.570 0.005 0.000 2.226 28 I HA -0.206 3.965 4.170 0.002 0.000 0.245 28 I C 2.375 178.495 176.117 0.005 0.000 1.100 28 I CA 1.759 63.062 61.300 0.005 0.000 1.374 28 I CB -1.612 36.391 38.000 0.004 0.000 1.057 28 I HN 0.320 nan 8.210 nan 0.000 0.413 29 E N 0.848 121.051 120.200 0.004 0.000 2.070 29 E HA -0.212 4.139 4.350 0.002 0.000 0.197 29 E C 2.354 178.957 176.600 0.005 0.000 1.004 29 E CA 1.295 57.697 56.400 0.004 0.000 0.805 29 E CB -0.184 29.518 29.700 0.003 0.000 0.744 29 E HN 0.299 nan 8.360 nan 0.000 0.451 30 R N -0.240 120.264 120.500 0.005 0.000 2.112 30 R HA -0.178 4.164 4.340 0.002 0.000 0.242 30 R C 2.438 178.743 176.300 0.009 0.000 1.137 30 R CA 1.642 57.746 56.100 0.007 0.000 0.944 30 R CB -0.711 29.593 30.300 0.007 0.000 0.857 30 R HN 0.201 nan 8.270 nan 0.000 0.435 31 L N 0.494 121.722 121.223 0.010 0.000 2.351 31 L HA -0.223 4.118 4.340 0.002 0.000 0.220 31 L C 2.438 179.315 176.870 0.011 0.000 1.127 31 L CA 0.884 55.732 54.840 0.012 0.000 0.786 31 L CB -0.357 41.710 42.059 0.012 0.000 0.914 31 L HN 0.207 nan 8.230 nan 0.000 0.443 32 S N -1.335 114.370 115.700 0.008 0.000 2.365 32 S HA -0.136 4.335 4.470 0.002 0.000 0.194 32 S C 2.019 176.623 174.600 0.006 0.000 1.093 32 S CA 1.175 59.379 58.200 0.007 0.000 1.224 32 S CB -0.144 63.059 63.200 0.005 0.000 0.961 32 S HN 0.363 nan 8.310 nan 0.000 0.412 33 S N -0.734 114.969 115.700 0.005 0.000 2.436 33 S HA 0.339 4.810 4.470 0.002 0.000 0.208 33 S C 1.118 175.721 174.600 0.005 0.000 1.063 33 S CA 1.775 59.977 58.200 0.003 0.000 1.120 33 S CB -0.841 62.360 63.200 0.002 0.000 1.053 33 S HN 0.980 nan 8.310 nan 0.000 0.407 34 G N 0.377 109.180 108.800 0.005 0.000 2.307 34 G HA2 0.144 4.106 3.960 0.002 0.000 0.077 34 G HA3 0.144 4.106 3.960 0.002 0.000 0.077 34 G C -0.978 173.925 174.900 0.006 0.000 0.867 34 G CA -0.194 44.910 45.100 0.007 0.000 1.246 34 G HN 1.073 nan 8.290 nan 0.000 0.489 35 L N -0.056 121.169 121.223 0.004 0.000 2.275 35 L HA 0.969 5.311 4.340 0.002 0.000 0.288 35 L C -0.115 176.754 176.870 -0.001 0.000 1.046 35 L CA -0.834 54.008 54.840 0.003 0.000 0.805 35 L CB 1.385 43.445 42.059 0.003 0.000 1.193 35 L HN 0.472 nan 8.230 nan 0.000 0.426 36 R N 3.236 123.735 120.500 -0.001 0.000 2.855 36 R HA 0.493 4.834 4.340 0.002 0.000 0.266 36 R C 0.456 176.753 176.300 -0.004 0.000 1.034 36 R CA -1.037 55.061 56.100 -0.004 0.000 0.944 36 R CB 1.876 32.174 30.300 -0.003 0.000 1.219 36 R HN 0.707 nan 8.270 nan 0.000 0.474 37 I N 1.800 122.366 120.570 -0.006 0.000 3.605 37 I HA -0.095 4.077 4.170 0.002 0.000 0.301 37 I C 1.142 177.256 176.117 -0.005 0.000 1.267 37 I CA 0.593 61.889 61.300 -0.007 0.000 1.236 37 I CB -1.949 36.045 38.000 -0.009 0.000 1.010 37 I HN 0.559 nan 8.210 nan 0.000 0.491 38 N N 1.948 120.646 118.700 -0.003 0.000 2.092 38 N HA -0.132 4.609 4.740 0.002 0.000 0.189 38 N C 1.163 176.672 175.510 -0.002 0.000 1.040 38 N CA 1.659 54.708 53.050 -0.002 0.000 0.845 38 N CB -0.411 38.075 38.487 -0.001 0.000 1.017 38 N HN 0.312 nan 8.380 nan 0.000 0.426 39 S N -1.741 113.958 115.700 -0.001 0.000 2.597 39 S HA 0.466 4.938 4.470 0.002 0.000 0.275 39 S C 1.534 176.134 174.600 0.000 0.000 1.040 39 S CA 0.045 58.244 58.200 -0.000 0.000 1.187 39 S CB -0.176 63.024 63.200 0.000 0.000 0.988 39 S HN 0.544 nan 8.310 nan 0.000 0.490 40 A N 1.775 124.595 122.820 0.001 0.000 1.832 40 A HA 0.227 4.548 4.320 0.002 0.000 0.214 40 A C 1.075 178.659 177.584 0.000 0.000 1.204 40 A CA 1.356 53.394 52.037 0.001 0.000 0.606 40 A CB -0.297 18.705 19.000 0.003 0.000 0.849 40 A HN 0.199 nan 8.150 nan 0.000 0.445 41 K N 0.909 121.308 120.400 -0.002 0.000 2.231 41 K HA 0.262 4.583 4.320 0.002 0.000 0.255 41 K C 0.063 176.659 176.600 -0.006 0.000 1.108 41 K CA 0.121 56.406 56.287 -0.004 0.000 0.997 41 K CB 0.676 33.173 32.500 -0.006 0.000 1.549 41 K HN 0.462 nan 8.250 nan 0.000 0.419 42 D N 1.808 122.205 120.400 -0.005 0.000 2.123 42 D HA -0.154 4.487 4.640 0.002 0.000 0.200 42 D C 0.365 176.659 176.300 -0.010 0.000 0.976 42 D CA 1.111 55.107 54.000 -0.006 0.000 0.831 42 D CB 0.248 41.045 40.800 -0.005 0.000 0.974 42 D HN 0.434 nan 8.370 nan 0.000 0.469 43 D N -0.073 120.321 120.400 -0.010 0.000 2.826 43 D HA 0.049 4.690 4.640 0.002 0.000 0.247 43 D C 1.402 177.689 176.300 -0.022 0.000 1.238 43 D CA 0.230 54.221 54.000 -0.015 0.000 0.894 43 D CB 0.070 40.863 40.800 -0.012 0.000 1.100 43 D HN 0.323 nan 8.370 nan 0.000 0.453 44 A N 0.980 123.787 122.820 -0.021 0.000 1.954 44 A HA -0.313 4.008 4.320 0.002 0.000 0.222 44 A C 2.336 179.897 177.584 -0.039 0.000 1.199 44 A CA 2.233 54.255 52.037 -0.026 0.000 0.657 44 A CB -0.552 18.435 19.000 -0.022 0.000 0.823 44 A HN 0.444 nan 8.150 nan 0.000 0.463 45 A N -0.854 121.943 122.820 -0.039 0.000 1.865 45 A HA 0.059 4.380 4.320 0.002 0.000 0.217 45 A C 2.551 180.091 177.584 -0.073 0.000 1.191 45 A CA 2.320 54.326 52.037 -0.052 0.000 0.623 45 A CB -1.618 17.358 19.000 -0.041 0.000 0.826 45 A HN 0.968 nan 8.150 nan 0.000 0.444 46 G N -1.353 107.411 108.800 -0.060 0.000 2.491 46 G HA2 -0.273 3.688 3.960 0.002 0.000 0.218 46 G HA3 -0.273 3.688 3.960 0.002 0.000 0.218 46 G C 1.554 176.397 174.900 -0.095 0.000 1.180 46 G CA 1.141 46.199 45.100 -0.069 0.000 0.774 46 G HN 0.459 nan 8.290 nan 0.000 0.562 47 Q N 0.334 120.094 119.800 -0.066 0.000 2.230 47 Q HA 0.115 4.456 4.340 0.002 0.000 0.202 47 Q C 2.930 178.876 176.000 -0.089 0.000 0.963 47 Q CA 1.078 56.843 55.803 -0.063 0.000 0.866 47 Q CB -0.556 28.162 28.738 -0.033 0.000 0.931 47 Q HN 0.458 nan 8.270 nan 0.000 0.452 48 A N 0.994 123.758 122.820 -0.093 0.000 1.883 48 A HA -0.181 4.140 4.320 0.002 0.000 0.217 48 A C 2.151 179.636 177.584 -0.165 0.000 1.186 48 A CA 1.246 53.223 52.037 -0.099 0.000 0.624 48 A CB -0.692 18.259 19.000 -0.082 0.000 0.822 48 A HN 0.336 nan 8.150 nan 0.000 0.444 49 I N -0.334 120.087 120.570 -0.249 0.000 2.208 49 I HA -0.308 3.864 4.170 0.002 0.000 0.245 49 I C 3.004 178.723 176.117 -0.664 0.000 1.097 49 I CA 1.034 62.038 61.300 -0.492 0.000 1.363 49 I CB -0.461 37.200 38.000 -0.565 0.000 1.051 49 I HN 0.387 nan 8.210 nan 0.000 0.413 50 A N 1.395 123.986 122.820 -0.381 0.000 1.851 50 A HA -0.256 4.066 4.320 0.002 0.000 0.216 50 A C 2.101 179.658 177.584 -0.044 0.000 1.195 50 A CA 2.181 54.134 52.037 -0.141 0.000 0.622 50 A CB -0.898 18.095 19.000 -0.013 0.000 0.831 50 A HN 0.442 nan 8.150 nan 0.000 0.444 51 N N -0.076 118.590 118.700 -0.057 0.000 2.060 51 N HA -0.211 4.530 4.740 0.002 0.000 0.195 51 N C 1.801 177.306 175.510 -0.008 0.000 1.028 51 N CA 1.811 54.850 53.050 -0.019 0.000 0.861 51 N CB -0.506 37.963 38.487 -0.030 0.000 1.029 51 N HN 0.548 nan 8.380 nan 0.000 0.428 52 R N -0.009 120.449 120.500 -0.070 0.000 2.127 52 R HA -0.027 4.315 4.340 0.002 0.000 0.238 52 R C 2.296 178.655 176.300 0.098 0.000 1.134 52 R CA 0.948 57.026 56.100 -0.038 0.000 0.975 52 R CB -0.391 29.833 30.300 -0.127 0.000 0.865 52 R HN 0.324 nan 8.270 nan 0.000 0.447 53 F N -0.058 119.892 119.950 -0.001 0.000 2.146 53 F HA -0.192 4.336 4.527 0.002 0.000 0.298 53 F C 2.499 178.298 175.800 -0.003 0.000 1.096 53 F CA 0.700 58.699 58.000 -0.001 0.000 1.275 53 F CB -0.164 38.835 39.000 -0.001 0.000 1.008 53 F HN 0.041 nan 8.300 nan 0.000 0.480 54 T N -0.001 114.671 114.554 0.197 0.000 2.746 54 T HA -0.193 4.159 4.350 0.002 0.000 0.267 54 T C 2.137 176.881 174.700 0.073 0.000 1.039 54 T CA 1.184 63.344 62.100 0.101 0.000 1.142 54 T CB -0.449 68.458 68.868 0.065 0.000 0.866 54 T HN 0.317 nan 8.240 nan 0.000 0.444 55 A N 2.272 125.134 122.820 0.070 0.000 1.940 55 A HA -0.168 4.153 4.320 0.002 0.000 0.219 55 A C 2.239 179.857 177.584 0.057 0.000 1.176 55 A CA 1.518 53.584 52.037 0.048 0.000 0.631 55 A CB -0.603 18.419 19.000 0.037 0.000 0.814 55 A HN 0.407 nan 8.150 nan 0.000 0.446 56 N N 0.219 118.974 118.700 0.092 0.000 2.166 56 N HA -0.110 4.632 4.740 0.002 0.000 0.186 56 N C 1.648 177.185 175.510 0.046 0.000 1.019 56 N CA 1.585 54.685 53.050 0.083 0.000 0.856 56 N CB -0.433 38.131 38.487 0.129 0.000 0.993 56 N HN 0.597 nan 8.380 nan 0.000 0.426 57 I N 1.329 121.924 120.570 0.043 0.000 2.286 57 I HA -0.232 3.939 4.170 0.002 0.000 0.248 57 I C 2.048 178.172 176.117 0.012 0.000 1.115 57 I CA 1.029 62.340 61.300 0.018 0.000 1.392 57 I CB -0.147 37.863 38.000 0.017 0.000 1.065 57 I HN 0.094 nan 8.210 nan 0.000 0.418 58 K N 0.952 121.363 120.400 0.019 0.000 2.026 58 K HA -0.124 4.197 4.320 0.002 0.000 0.208 58 K C 2.196 178.801 176.600 0.008 0.000 1.048 58 K CA 1.625 57.920 56.287 0.012 0.000 0.929 58 K CB -0.576 31.933 32.500 0.015 0.000 0.713 58 K HN 0.417 nan 8.250 nan 0.000 0.439 59 G N 1.053 109.862 108.800 0.014 0.000 2.443 59 G HA2 -0.184 3.777 3.960 0.002 0.000 0.219 59 G HA3 -0.184 3.777 3.960 0.002 0.000 0.219 59 G C 1.405 176.306 174.900 0.002 0.000 1.131 59 G CA 0.425 45.532 45.100 0.011 0.000 0.775 59 G HN 0.097 nan 8.290 nan 0.000 0.547 60 L N 1.153 122.376 121.223 0.001 0.000 2.313 60 L HA 0.003 4.345 4.340 0.002 0.000 0.214 60 L C 3.226 180.084 176.870 -0.020 0.000 1.119 60 L CA 1.354 56.187 54.840 -0.011 0.000 0.809 60 L CB -0.428 41.625 42.059 -0.011 0.000 0.933 60 L HN 0.384 nan 8.230 nan 0.000 0.449 61 T N -3.324 111.222 114.554 -0.014 0.000 2.770 61 T HA -0.196 4.156 4.350 0.002 0.000 0.263 61 T C 1.764 176.451 174.700 -0.023 0.000 1.039 61 T CA 0.848 62.937 62.100 -0.018 0.000 1.142 61 T CB -0.275 68.586 68.868 -0.012 0.000 0.868 61 T HN 0.283 nan 8.240 nan 0.000 0.435 62 Q N 1.259 121.049 119.800 -0.016 0.000 2.119 62 Q HA 0.167 4.508 4.340 0.002 0.000 0.201 62 Q C 2.739 178.724 176.000 -0.026 0.000 0.972 62 Q CA 1.384 57.178 55.803 -0.016 0.000 0.847 62 Q CB -0.476 28.258 28.738 -0.007 0.000 0.903 62 Q HN 0.719 nan 8.270 nan 0.000 0.433 63 A N 0.193 122.996 122.820 -0.028 0.000 1.930 63 A HA -0.180 4.141 4.320 0.002 0.000 0.217 63 A C 2.180 179.714 177.584 -0.083 0.000 1.175 63 A CA 1.546 53.557 52.037 -0.044 0.000 0.627 63 A CB -0.706 18.276 19.000 -0.030 0.000 0.815 63 A HN 0.290 nan 8.150 nan 0.000 0.443 64 S N -0.560 115.096 115.700 -0.073 0.000 2.370 64 S HA -0.200 4.271 4.470 0.002 0.000 0.226 64 S C 2.187 176.722 174.600 -0.109 0.000 1.033 64 S CA 1.622 59.764 58.200 -0.096 0.000 1.011 64 S CB -0.300 62.863 63.200 -0.062 0.000 0.852 64 S HN 0.648 nan 8.310 nan 0.000 0.457 65 R N 0.948 121.406 120.500 -0.070 0.000 2.073 65 R HA -0.028 4.313 4.340 0.002 0.000 0.234 65 R C 2.205 178.466 176.300 -0.063 0.000 1.134 65 R CA 1.694 57.763 56.100 -0.051 0.000 0.952 65 R CB -0.514 29.772 30.300 -0.023 0.000 0.850 65 R HN 0.379 nan 8.270 nan 0.000 0.433 66 N N 1.108 119.767 118.700 -0.068 0.000 2.013 66 N HA -0.189 4.552 4.740 0.002 0.000 0.195 66 N C 1.806 177.216 175.510 -0.167 0.000 1.051 66 N CA 1.868 54.879 53.050 -0.064 0.000 0.851 66 N CB -0.782 37.681 38.487 -0.041 0.000 1.044 66 N HN 0.237 nan 8.380 nan 0.000 0.422 67 A N 1.525 124.149 122.820 -0.327 0.000 1.917 67 A HA -0.214 4.108 4.320 0.002 0.000 0.219 67 A C 2.084 179.212 177.584 -0.760 0.000 1.182 67 A CA 1.714 53.245 52.037 -0.843 0.000 0.633 67 A CB -0.698 17.793 19.000 -0.849 0.000 0.819 67 A HN 0.282 nan 8.150 nan 0.000 0.448 68 N N 0.532 119.008 118.700 -0.375 0.000 2.069 68 N HA -0.152 4.589 4.740 0.002 0.000 0.191 68 N C 1.283 176.715 175.510 -0.131 0.000 1.031 68 N CA 1.686 54.612 53.050 -0.206 0.000 0.852 68 N CB -0.544 37.880 38.487 -0.106 0.000 1.018 68 N HN 0.496 nan 8.380 nan 0.000 0.423 69 D N 0.129 120.487 120.400 -0.070 0.000 2.133 69 D HA -0.121 4.521 4.640 0.002 0.000 0.195 69 D C 1.916 178.145 176.300 -0.119 0.000 0.997 69 D CA 1.306 55.326 54.000 0.033 0.000 0.840 69 D CB -0.635 40.277 40.800 0.187 0.000 0.947 69 D HN 0.345 nan 8.370 nan 0.000 0.452 70 G N 1.340 110.096 108.800 -0.074 0.000 2.459 70 G HA2 -0.241 3.721 3.960 0.002 0.000 0.217 70 G HA3 -0.241 3.721 3.960 0.002 0.000 0.217 70 G C 1.847 176.832 174.900 0.143 0.000 1.183 70 G CA 0.626 45.796 45.100 0.116 0.000 0.776 70 G HN 0.272 nan 8.290 nan 0.000 0.552 71 I N 0.664 121.314 120.570 0.134 0.000 2.163 71 I HA -0.223 3.948 4.170 0.002 0.000 0.243 71 I C 3.002 179.100 176.117 -0.032 0.000 1.085 71 I CA 1.434 62.815 61.300 0.134 0.000 1.347 71 I CB -0.433 37.616 38.000 0.082 0.000 1.044 71 I HN 0.263 nan 8.210 nan 0.000 0.408 72 S N 1.051 116.679 115.700 -0.119 0.000 2.365 72 S HA -0.191 4.281 4.470 0.002 0.000 0.225 72 S C 2.052 176.440 174.600 -0.353 0.000 1.039 72 S CA 1.522 59.608 58.200 -0.190 0.000 1.033 72 S CB -0.370 62.736 63.200 -0.156 0.000 0.887 72 S HN 0.329 nan 8.310 nan 0.000 0.447 73 I N 1.439 121.673 120.570 -0.560 0.000 2.208 73 I HA -0.206 3.965 4.170 0.002 0.000 0.245 73 I C 2.765 178.750 176.117 -0.221 0.000 1.097 73 I CA 1.162 62.136 61.300 -0.544 0.000 1.363 73 I CB -0.627 37.105 38.000 -0.447 0.000 1.051 73 I HN 0.378 nan 8.210 nan 0.000 0.413 74 A N 0.526 123.271 122.820 -0.125 0.000 1.877 74 A HA -0.253 4.068 4.320 0.002 0.000 0.216 74 A C 2.257 179.807 177.584 -0.058 0.000 1.186 74 A CA 1.636 53.634 52.037 -0.064 0.000 0.620 74 A CB -0.632 18.354 19.000 -0.023 0.000 0.822 74 A HN 0.496 nan 8.150 nan 0.000 0.443 75 Q N -0.481 119.284 119.800 -0.058 0.000 2.119 75 Q HA -0.112 4.229 4.340 0.002 0.000 0.201 75 Q C 2.274 178.251 176.000 -0.038 0.000 0.972 75 Q CA 1.883 57.663 55.803 -0.038 0.000 0.847 75 Q CB -0.497 28.224 28.738 -0.028 0.000 0.903 75 Q HN 0.888 nan 8.270 nan 0.000 0.433 76 T N -1.376 113.140 114.554 -0.063 0.000 2.701 76 T HA -0.122 4.229 4.350 0.002 0.000 0.263 76 T C 2.057 176.745 174.700 -0.021 0.000 1.040 76 T CA 1.640 63.721 62.100 -0.032 0.000 1.147 76 T CB -0.812 68.034 68.868 -0.037 0.000 0.865 76 T HN 0.107 nan 8.240 nan 0.000 0.426 77 T N 2.025 116.556 114.554 -0.039 0.000 2.708 77 T HA -0.075 4.277 4.350 0.002 0.000 0.266 77 T C 1.958 176.647 174.700 -0.017 0.000 1.037 77 T CA 1.603 63.690 62.100 -0.022 0.000 1.146 77 T CB -0.439 68.410 68.868 -0.031 0.000 0.865 77 T HN 0.553 nan 8.240 nan 0.000 0.435 78 E N 0.337 120.523 120.200 -0.024 0.000 2.160 78 E HA -0.073 4.278 4.350 0.002 0.000 0.195 78 E C 2.444 179.037 176.600 -0.011 0.000 0.991 78 E CA 0.803 57.192 56.400 -0.018 0.000 0.810 78 E CB -0.297 29.391 29.700 -0.021 0.000 0.742 78 E HN 0.555 nan 8.360 nan 0.000 0.466 79 G N 1.037 109.832 108.800 -0.009 0.000 2.394 79 G HA2 -0.219 3.743 3.960 0.002 0.000 0.214 79 G HA3 -0.219 3.743 3.960 0.002 0.000 0.214 79 G C 1.683 176.584 174.900 0.001 0.000 1.176 79 G CA 0.741 45.839 45.100 -0.002 0.000 0.786 79 G HN 0.346 nan 8.290 nan 0.000 0.533 80 A N 0.738 123.560 122.820 0.003 0.000 1.892 80 A HA -0.009 4.313 4.320 0.002 0.000 0.218 80 A C 2.455 180.041 177.584 0.003 0.000 1.188 80 A CA 1.520 53.561 52.037 0.007 0.000 0.631 80 A CB -0.531 18.476 19.000 0.011 0.000 0.822 80 A HN 0.355 nan 8.150 nan 0.000 0.447 81 L N -0.324 120.899 121.223 -0.001 0.000 2.083 81 L HA -0.220 4.121 4.340 0.002 0.000 0.209 81 L C 2.419 179.288 176.870 -0.002 0.000 1.083 81 L CA 1.155 55.993 54.840 -0.002 0.000 0.752 81 L CB -0.687 41.369 42.059 -0.006 0.000 0.899 81 L HN 0.402 nan 8.230 nan 0.000 0.433 82 N N -0.173 118.525 118.700 -0.002 0.000 2.061 82 N HA -0.224 4.518 4.740 0.002 0.000 0.193 82 N C 1.815 177.325 175.510 -0.001 0.000 1.030 82 N CA 1.309 54.358 53.050 -0.002 0.000 0.856 82 N CB -0.155 38.331 38.487 -0.002 0.000 1.023 82 N HN 0.330 nan 8.380 nan 0.000 0.424 83 E N 1.062 121.263 120.200 0.001 0.000 2.038 83 E HA -0.107 4.245 4.350 0.002 0.000 0.195 83 E C 2.258 178.858 176.600 0.001 0.000 1.000 83 E CA 0.574 56.975 56.400 0.002 0.000 0.803 83 E CB -0.306 29.397 29.700 0.004 0.000 0.750 83 E HN 0.407 nan 8.360 nan 0.000 0.448 84 I N 1.611 122.181 120.570 0.001 0.000 2.163 84 I HA -0.309 3.863 4.170 0.002 0.000 0.243 84 I C 2.487 178.603 176.117 -0.001 0.000 1.085 84 I CA 1.037 62.337 61.300 0.000 0.000 1.347 84 I CB -0.515 37.485 38.000 0.000 0.000 1.044 84 I HN 0.117 nan 8.210 nan 0.000 0.408 85 N N 1.541 120.240 118.700 -0.002 0.000 2.043 85 N HA -0.224 4.517 4.740 0.002 0.000 0.193 85 N C 1.561 177.070 175.510 -0.002 0.000 1.037 85 N CA 1.688 54.736 53.050 -0.002 0.000 0.851 85 N CB -0.401 38.084 38.487 -0.003 0.000 1.027 85 N HN 0.335 nan 8.380 nan 0.000 0.422 86 N N 1.189 119.888 118.700 -0.001 0.000 2.036 86 N HA -0.152 4.589 4.740 0.002 0.000 0.195 86 N C 1.311 176.820 175.510 -0.001 0.000 1.037 86 N CA 1.057 54.106 53.050 -0.001 0.000 0.855 86 N CB -0.558 37.929 38.487 -0.000 0.000 1.033 86 N HN 0.384 nan 8.380 nan 0.000 0.423 87 N N 1.514 120.214 118.700 -0.001 0.000 2.018 87 N HA -0.142 4.599 4.740 0.002 0.000 0.196 87 N C 2.092 177.601 175.510 -0.002 0.000 1.043 87 N CA 0.840 53.889 53.050 -0.001 0.000 0.856 87 N CB -0.792 37.695 38.487 -0.000 0.000 1.042 87 N HN 0.273 nan 8.380 nan 0.000 0.423 88 L N 1.347 122.569 121.223 -0.002 0.000 2.012 88 L HA -0.217 4.125 4.340 0.002 0.000 0.210 88 L C 2.516 179.384 176.870 -0.003 0.000 1.073 88 L CA 1.313 56.152 54.840 -0.002 0.000 0.748 88 L CB -0.549 41.508 42.059 -0.002 0.000 0.891 88 L HN 0.239 nan 8.230 nan 0.000 0.431 89 Q N -0.529 119.270 119.800 -0.002 0.000 2.135 89 Q HA -0.274 4.068 4.340 0.002 0.000 0.204 89 Q C 2.313 178.311 176.000 -0.003 0.000 0.981 89 Q CA 1.572 57.373 55.803 -0.003 0.000 0.856 89 Q CB -0.157 28.580 28.738 -0.003 0.000 0.902 89 Q HN 0.242 nan 8.270 nan 0.000 0.425 90 R N 0.455 120.953 120.500 -0.002 0.000 2.073 90 R HA -0.131 4.211 4.340 0.002 0.000 0.234 90 R C 1.987 178.285 176.300 -0.003 0.000 1.134 90 R CA 1.344 57.443 56.100 -0.002 0.000 0.952 90 R CB -0.789 29.510 30.300 -0.002 0.000 0.850 90 R HN 0.100 nan 8.270 nan 0.000 0.433 91 V N 1.310 121.222 119.914 -0.003 0.000 2.252 91 V HA -0.344 3.777 4.120 0.002 0.000 0.249 91 V C 2.379 178.471 176.094 -0.004 0.000 1.056 91 V CA 2.447 64.745 62.300 -0.003 0.000 1.022 91 V CB -0.546 31.275 31.823 -0.003 0.000 0.641 91 V HN 0.403 nan 8.190 nan 0.000 0.445 92 R N -0.112 120.386 120.500 -0.004 0.000 2.159 92 R HA -0.294 4.047 4.340 0.002 0.000 0.252 92 R C 2.235 178.532 176.300 -0.004 0.000 1.144 92 R CA 2.337 58.434 56.100 -0.004 0.000 0.961 92 R CB -0.579 29.719 30.300 -0.004 0.000 0.877 92 R HN 0.669 nan 8.270 nan 0.000 0.444 93 E N 0.642 120.839 120.200 -0.004 0.000 2.085 93 E HA -0.196 4.156 4.350 0.002 0.000 0.194 93 E C 2.158 178.755 176.600 -0.005 0.000 0.994 93 E CA 1.270 57.668 56.400 -0.004 0.000 0.801 93 E CB -0.219 29.479 29.700 -0.003 0.000 0.743 93 E HN 0.317 nan 8.360 nan 0.000 0.453 94 L N 0.689 121.909 121.223 -0.005 0.000 2.046 94 L HA -0.192 4.149 4.340 0.002 0.000 0.208 94 L C 2.639 179.505 176.870 -0.007 0.000 1.077 94 L CA 1.083 55.919 54.840 -0.006 0.000 0.747 94 L CB -0.557 41.498 42.059 -0.005 0.000 0.896 94 L HN 0.143 nan 8.230 nan 0.000 0.432 95 A N -0.266 122.550 122.820 -0.007 0.000 1.940 95 A HA -0.156 4.165 4.320 0.002 0.000 0.219 95 A C 2.336 179.915 177.584 -0.008 0.000 1.176 95 A CA 1.954 53.986 52.037 -0.007 0.000 0.631 95 A CB -0.832 18.164 19.000 -0.007 0.000 0.814 95 A HN 0.222 nan 8.150 nan 0.000 0.446 96 V N -0.317 119.593 119.914 -0.007 0.000 2.358 96 V HA -0.280 3.841 4.120 0.002 0.000 0.246 96 V C 2.570 178.659 176.094 -0.007 0.000 1.047 96 V CA 2.103 64.399 62.300 -0.007 0.000 1.035 96 V CB -0.882 30.938 31.823 -0.006 0.000 0.658 96 V HN 0.627 nan 8.190 nan 0.000 0.452 97 Q N 0.454 120.250 119.800 -0.007 0.000 2.167 97 Q HA -0.156 4.185 4.340 0.002 0.000 0.202 97 Q C 2.498 178.492 176.000 -0.010 0.000 0.970 97 Q CA 1.782 57.580 55.803 -0.008 0.000 0.855 97 Q CB -0.254 28.479 28.738 -0.007 0.000 0.911 97 Q HN 0.832 nan 8.270 nan 0.000 0.438 98 S N 0.878 116.571 115.700 -0.011 0.000 2.383 98 S HA -0.127 4.344 4.470 0.002 0.000 0.229 98 S C 1.914 176.505 174.600 -0.015 0.000 1.030 98 S CA 0.956 59.147 58.200 -0.015 0.000 1.002 98 S CB -0.328 62.863 63.200 -0.015 0.000 0.829 98 S HN 0.360 nan 8.310 nan 0.000 0.467 99 A N 1.926 124.739 122.820 -0.013 0.000 2.236 99 A HA 0.169 4.490 4.320 0.002 0.000 0.214 99 A C 0.425 178.002 177.584 -0.012 0.000 1.287 99 A CA -0.193 51.836 52.037 -0.012 0.000 0.909 99 A CB -0.628 18.366 19.000 -0.010 0.000 0.839 99 A HN 0.562 nan 8.150 nan 0.000 0.486 100 N N 0.185 118.877 118.700 -0.013 0.000 2.621 100 N HA 0.137 4.878 4.740 0.002 0.000 0.237 100 N C 0.227 175.729 175.510 -0.014 0.000 0.997 100 N CA -0.148 52.895 53.050 -0.012 0.000 0.918 100 N CB 1.488 39.969 38.487 -0.010 0.000 1.122 100 N HN 0.149 nan 8.380 nan 0.000 0.510 101 S N 0.385 116.077 115.700 -0.014 0.000 2.484 101 S HA -0.171 4.300 4.470 0.002 0.000 0.250 101 S C 2.079 176.670 174.600 -0.015 0.000 0.995 101 S CA 1.648 59.839 58.200 -0.016 0.000 0.967 101 S CB -0.160 63.032 63.200 -0.014 0.000 0.752 101 S HN 0.727 nan 8.310 nan 0.000 0.517 102 T N 0.132 114.678 114.554 -0.012 0.000 2.951 102 T HA -0.001 4.351 4.350 0.002 0.000 0.268 102 T C 0.638 175.331 174.700 -0.012 0.000 1.073 102 T CA 0.357 62.450 62.100 -0.010 0.000 1.134 102 T CB -0.357 68.507 68.868 -0.008 0.000 0.884 102 T HN 0.187 nan 8.240 nan 0.000 0.479 103 N N 3.551 122.242 118.700 -0.014 0.000 2.452 103 N HA 0.243 4.985 4.740 0.002 0.000 0.266 103 N C 0.175 175.670 175.510 -0.024 0.000 1.175 103 N CA -0.000 53.040 53.050 -0.016 0.000 0.945 103 N CB 1.204 39.681 38.487 -0.017 0.000 1.063 103 N HN 0.645 nan 8.380 nan 0.000 0.472 104 S N 1.648 117.335 115.700 -0.021 0.000 2.600 104 S HA 0.071 4.542 4.470 0.002 0.000 0.265 104 S C 1.235 175.804 174.600 -0.052 0.000 1.325 104 S CA -0.545 57.636 58.200 -0.031 0.000 1.002 104 S CB 1.109 64.301 63.200 -0.014 0.000 0.921 104 S HN 0.531 nan 8.310 nan 0.000 0.554 105 Q N 1.087 120.830 119.800 -0.094 0.000 2.096 105 Q HA -0.212 4.130 4.340 0.002 0.000 0.208 105 Q C 2.590 178.535 176.000 -0.091 0.000 0.993 105 Q CA 2.149 57.858 55.803 -0.157 0.000 0.862 105 Q CB -0.675 27.849 28.738 -0.357 0.000 0.915 105 Q HN 0.988 nan 8.270 nan 0.000 0.416 106 S N 1.318 117.000 115.700 -0.030 0.000 2.369 106 S HA -0.273 4.199 4.470 0.002 0.000 0.225 106 S C 1.503 176.109 174.600 0.010 0.000 1.043 106 S CA 1.640 59.859 58.200 0.032 0.000 1.074 106 S CB -0.659 62.575 63.200 0.057 0.000 0.962 106 S HN 0.267 nan 8.310 nan 0.000 0.433 107 D N 2.081 122.480 120.400 -0.002 0.000 2.116 107 D HA -0.080 4.561 4.640 0.002 0.000 0.193 107 D C 2.059 178.353 176.300 -0.011 0.000 0.998 107 D CA 1.429 55.426 54.000 -0.005 0.000 0.836 107 D CB -0.595 40.200 40.800 -0.008 0.000 0.951 107 D HN 0.412 nan 8.370 nan 0.000 0.449 108 L N 0.979 122.188 121.223 -0.024 0.000 2.079 108 L HA -0.186 4.155 4.340 0.002 0.000 0.210 108 L C 1.981 178.838 176.870 -0.021 0.000 1.081 108 L CA 1.075 55.898 54.840 -0.029 0.000 0.752 108 L CB -0.376 41.654 42.059 -0.048 0.000 0.896 108 L HN -0.036 nan 8.230 nan 0.000 0.433 109 D N -0.908 119.483 120.400 -0.015 0.000 2.178 109 D HA -0.164 4.478 4.640 0.002 0.000 0.202 109 D C 2.334 178.636 176.300 0.004 0.000 0.974 109 D CA 1.471 55.471 54.000 0.001 0.000 0.841 109 D CB 0.032 40.848 40.800 0.028 0.000 0.953 109 D HN 0.193 nan 8.370 nan 0.000 0.478 110 S N 0.310 116.012 115.700 0.004 0.000 2.355 110 S HA -0.085 4.386 4.470 0.002 0.000 0.222 110 S C 2.202 176.801 174.600 -0.001 0.000 1.031 110 S CA 0.463 58.665 58.200 0.003 0.000 0.993 110 S CB -0.224 62.979 63.200 0.004 0.000 0.859 110 S HN 0.147 nan 8.310 nan 0.000 0.453 111 I N 1.328 121.896 120.570 -0.004 0.000 2.118 111 I HA -0.238 3.934 4.170 0.002 0.000 0.241 111 I C 2.855 178.968 176.117 -0.005 0.000 1.070 111 I CA 1.904 63.201 61.300 -0.006 0.000 1.327 111 I CB -0.647 37.348 38.000 -0.009 0.000 1.034 111 I HN 0.395 nan 8.210 nan 0.000 0.405 112 Q N 1.328 121.124 119.800 -0.007 0.000 2.096 112 Q HA -0.197 4.144 4.340 0.002 0.000 0.204 112 Q C 2.178 178.176 176.000 -0.003 0.000 0.982 112 Q CA 2.342 58.142 55.803 -0.006 0.000 0.850 112 Q CB -0.404 28.330 28.738 -0.007 0.000 0.901 112 Q HN 0.495 nan 8.270 nan 0.000 0.422 113 A N 0.177 122.996 122.820 -0.001 0.000 1.917 113 A HA -0.289 4.032 4.320 0.002 0.000 0.219 113 A C 2.055 179.638 177.584 -0.001 0.000 1.182 113 A CA 2.076 54.113 52.037 -0.001 0.000 0.633 113 A CB -0.922 18.078 19.000 0.001 0.000 0.819 113 A HN 0.559 nan 8.150 nan 0.000 0.448 114 E N 0.344 120.543 120.200 -0.001 0.000 2.028 114 E HA -0.144 4.208 4.350 0.002 0.000 0.191 114 E C 1.730 178.329 176.600 -0.002 0.000 0.988 114 E CA 1.591 57.990 56.400 -0.002 0.000 0.799 114 E CB -0.500 29.199 29.700 -0.002 0.000 0.755 114 E HN 0.608 nan 8.360 nan 0.000 0.447 115 I N 0.698 121.266 120.570 -0.003 0.000 2.236 115 I HA -0.353 3.818 4.170 0.002 0.000 0.249 115 I C 2.169 178.284 176.117 -0.003 0.000 1.102 115 I CA 1.764 63.062 61.300 -0.003 0.000 1.365 115 I CB -0.750 37.248 38.000 -0.004 0.000 1.051 115 I HN 0.222 nan 8.210 nan 0.000 0.420 116 T N -0.032 114.520 114.554 -0.003 0.000 2.708 116 T HA -0.282 4.070 4.350 0.002 0.000 0.266 116 T C 1.823 176.521 174.700 -0.004 0.000 1.037 116 T CA 1.715 63.812 62.100 -0.003 0.000 1.146 116 T CB -0.390 68.477 68.868 -0.003 0.000 0.865 116 T HN 0.482 nan 8.240 nan 0.000 0.435 117 Q N 0.759 120.558 119.800 -0.003 0.000 2.112 117 Q HA -0.235 4.106 4.340 0.002 0.000 0.206 117 Q C 2.389 178.387 176.000 -0.002 0.000 0.987 117 Q CA 1.273 57.075 55.803 -0.003 0.000 0.858 117 Q CB -0.027 28.711 28.738 -0.001 0.000 0.905 117 Q HN 0.178 nan 8.270 nan 0.000 0.420 118 R N 0.528 121.026 120.500 -0.002 0.000 2.113 118 R HA -0.143 4.199 4.340 0.002 0.000 0.231 118 R C 2.468 178.767 176.300 -0.002 0.000 1.129 118 R CA 1.662 57.761 56.100 -0.002 0.000 0.915 118 R CB -1.372 28.927 30.300 -0.002 0.000 0.837 118 R HN 0.412 nan 8.270 nan 0.000 0.430 119 L N 0.734 121.955 121.223 -0.003 0.000 2.081 119 L HA -0.239 4.103 4.340 0.002 0.000 0.212 119 L C 2.080 178.947 176.870 -0.005 0.000 1.080 119 L CA 1.639 56.477 54.840 -0.003 0.000 0.754 119 L CB -0.585 41.471 42.059 -0.004 0.000 0.893 119 L HN 0.381 nan 8.230 nan 0.000 0.433 120 N N -0.441 118.256 118.700 -0.006 0.000 2.106 120 N HA -0.234 4.507 4.740 0.002 0.000 0.188 120 N C 1.814 177.321 175.510 -0.005 0.000 1.029 120 N CA 1.031 54.077 53.050 -0.007 0.000 0.848 120 N CB -0.053 38.429 38.487 -0.008 0.000 1.007 120 N HN 0.267 nan 8.380 nan 0.000 0.423 121 E N 1.796 121.995 120.200 -0.003 0.000 2.058 121 E HA -0.142 4.210 4.350 0.002 0.000 0.194 121 E C 1.772 178.372 176.600 0.000 0.000 0.997 121 E CA 1.103 57.503 56.400 -0.001 0.000 0.801 121 E CB -0.278 29.422 29.700 -0.000 0.000 0.746 121 E HN 0.330 nan 8.360 nan 0.000 0.450 122 I N 1.098 121.667 120.570 -0.000 0.000 2.118 122 I HA -0.319 3.852 4.170 0.002 0.000 0.241 122 I C 1.970 178.088 176.117 0.001 0.000 1.070 122 I CA 1.810 63.110 61.300 0.001 0.000 1.327 122 I CB -0.544 37.456 38.000 -0.000 0.000 1.034 122 I HN 0.195 nan 8.210 nan 0.000 0.405 123 D N 0.342 120.742 120.400 -0.001 0.000 2.144 123 D HA -0.193 4.448 4.640 0.002 0.000 0.199 123 D C 2.217 178.518 176.300 0.001 0.000 0.984 123 D CA 1.076 55.076 54.000 -0.000 0.000 0.834 123 D CB -0.288 40.509 40.800 -0.005 0.000 0.955 123 D HN 0.311 nan 8.370 nan 0.000 0.465 124 R N 0.834 121.334 120.500 0.000 0.000 2.080 124 R HA -0.131 4.211 4.340 0.002 0.000 0.236 124 R C 2.359 178.662 176.300 0.005 0.000 1.137 124 R CA 1.093 57.194 56.100 0.002 0.000 0.943 124 R CB -0.259 30.042 30.300 0.001 0.000 0.846 124 R HN 0.003 nan 8.270 nan 0.000 0.431 125 V N 0.333 120.250 119.914 0.006 0.000 2.255 125 V HA -0.292 3.829 4.120 0.002 0.000 0.247 125 V C 2.391 178.491 176.094 0.011 0.000 1.051 125 V CA 2.117 64.422 62.300 0.008 0.000 1.018 125 V CB -0.820 31.008 31.823 0.007 0.000 0.641 125 V HN 0.466 nan 8.190 nan 0.000 0.445 126 S N 0.741 116.446 115.700 0.008 0.000 2.404 126 S HA -0.228 4.244 4.470 0.002 0.000 0.230 126 S C 1.766 176.374 174.600 0.012 0.000 1.046 126 S CA 2.197 60.403 58.200 0.010 0.000 1.135 126 S CB -0.831 62.374 63.200 0.008 0.000 1.056 126 S HN 0.688 nan 8.310 nan 0.000 0.426 127 G N -0.781 108.025 108.800 0.010 0.000 3.314 127 G HA2 0.287 4.249 3.960 0.002 0.000 0.238 127 G HA3 0.287 4.249 3.960 0.002 0.000 0.238 127 G C 1.008 175.914 174.900 0.010 0.000 1.184 127 G CA -0.145 44.962 45.100 0.010 0.000 0.806 127 G HN 0.608 nan 8.290 nan 0.000 0.536 128 Q N -0.628 119.179 119.800 0.012 0.000 2.422 128 Q HA 0.073 4.414 4.340 0.002 0.000 0.255 128 Q C 0.414 176.426 176.000 0.020 0.000 0.864 128 Q CA 0.137 55.947 55.803 0.012 0.000 0.968 128 Q CB 0.735 29.478 28.738 0.008 0.000 1.130 128 Q HN 0.250 nan 8.270 nan 0.000 0.556 129 T N 2.729 117.297 114.554 0.024 0.000 2.916 129 T HA 0.160 4.511 4.350 0.002 0.000 0.303 129 T C -0.125 174.605 174.700 0.050 0.000 1.025 129 T CA 0.162 62.283 62.100 0.036 0.000 1.142 129 T CB 0.589 69.476 68.868 0.033 0.000 0.947 129 T HN 0.177 nan 8.240 nan 0.000 0.544 130 Q N 1.566 121.409 119.800 0.072 0.000 2.737 130 Q HA 0.705 5.046 4.340 0.002 0.000 0.307 130 Q C -1.842 174.267 176.000 0.181 0.000 0.905 130 Q CA -1.059 54.805 55.803 0.102 0.000 0.753 130 Q CB 1.034 29.808 28.738 0.060 0.000 1.463 130 Q HN 0.530 nan 8.270 nan 0.000 0.455 131 F N 1.841 121.796 119.950 0.007 0.000 2.745 131 F HA 0.522 5.050 4.527 0.002 0.000 0.343 131 F C -0.641 175.163 175.800 0.007 0.000 1.196 131 F CA -0.473 57.532 58.000 0.008 0.000 1.021 131 F CB 1.203 40.211 39.000 0.013 0.000 1.297 131 F HN 0.819 nan 8.300 nan 0.000 0.486 132 N N 4.655 123.104 118.700 -0.417 0.000 2.708 132 N HA -0.121 4.620 4.740 0.002 0.000 0.255 132 N C 0.833 176.247 175.510 -0.159 0.000 1.046 132 N CA 1.828 54.652 53.050 -0.377 0.000 0.715 132 N CB -0.877 37.237 38.487 -0.621 0.000 0.895 132 N HN 1.587 nan 8.380 nan 0.000 0.545 133 G N -1.890 106.860 108.800 -0.083 0.000 2.900 133 G HA2 -0.348 3.614 3.960 0.002 0.000 0.223 133 G HA3 -0.348 3.614 3.960 0.002 0.000 0.223 133 G C 0.184 175.087 174.900 0.005 0.000 1.293 133 G CA 0.109 45.189 45.100 -0.033 0.000 0.792 133 G HN 1.080 nan 8.290 nan 0.000 0.527 134 V N 3.561 123.492 119.914 0.028 0.000 2.452 134 V HA 0.186 4.308 4.120 0.002 0.000 0.286 134 V C 0.670 176.812 176.094 0.080 0.000 0.995 134 V CA 0.354 62.695 62.300 0.067 0.000 1.116 134 V CB 0.882 32.774 31.823 0.114 0.000 0.954 134 V HN 0.351 nan 8.190 nan 0.000 0.473 135 K N 5.352 125.784 120.400 0.054 0.000 2.167 135 K HA 0.102 4.423 4.320 0.002 0.000 0.275 135 K C 1.332 177.962 176.600 0.051 0.000 1.103 135 K CA -0.024 56.292 56.287 0.048 0.000 0.963 135 K CB 0.854 33.372 32.500 0.030 0.000 1.243 135 K HN 0.683 nan 8.250 nan 0.000 0.407 136 V N 0.858 120.810 119.914 0.064 0.000 2.317 136 V HA -0.272 3.849 4.120 0.002 0.000 0.251 136 V C 1.624 177.735 176.094 0.029 0.000 1.065 136 V CA 1.549 63.878 62.300 0.049 0.000 1.049 136 V CB -0.736 31.114 31.823 0.044 0.000 0.651 136 V HN 0.578 nan 8.190 nan 0.000 0.450 137 L N 0.035 121.273 121.223 0.025 0.000 2.592 137 L HA 0.370 4.712 4.340 0.002 0.000 0.227 137 L C 2.590 179.470 176.870 0.016 0.000 1.127 137 L CA 0.550 55.401 54.840 0.017 0.000 0.884 137 L CB -0.363 41.705 42.059 0.014 0.000 1.065 137 L HN 0.385 nan 8.230 nan 0.000 0.457 138 A N 0.308 123.140 122.820 0.020 0.000 2.014 138 A HA -0.042 4.279 4.320 0.002 0.000 0.218 138 A C 0.785 178.379 177.584 0.017 0.000 1.163 138 A CA 0.883 52.931 52.037 0.018 0.000 0.652 138 A CB 0.009 19.021 19.000 0.019 0.000 0.808 138 A HN 0.559 nan 8.150 nan 0.000 0.449 139 Q N -1.496 118.314 119.800 0.017 0.000 2.633 139 Q HA 0.478 4.819 4.340 0.002 0.000 0.289 139 Q C -2.146 173.863 176.000 0.014 0.000 0.940 139 Q CA -0.978 54.834 55.803 0.016 0.000 0.785 139 Q CB 0.378 29.126 28.738 0.017 0.000 1.467 139 Q HN 0.055 nan 8.270 nan 0.000 0.401 140 D N 1.281 121.688 120.400 0.012 0.000 2.389 140 D HA 0.503 5.145 4.640 0.002 0.000 0.247 140 D C -0.823 175.483 176.300 0.011 0.000 1.128 140 D CA 0.419 54.425 54.000 0.009 0.000 0.884 140 D CB 0.553 41.357 40.800 0.007 0.000 1.194 140 D HN 0.502 nan 8.370 nan 0.000 0.441 141 N N 0.185 118.891 118.700 0.010 0.000 2.777 141 N HA 0.112 4.853 4.740 0.002 0.000 0.260 141 N C -1.730 173.786 175.510 0.011 0.000 1.113 141 N CA -0.493 52.565 53.050 0.013 0.000 0.996 141 N CB 1.151 39.650 38.487 0.021 0.000 1.584 141 N HN 0.085 nan 8.380 nan 0.000 0.573 142 T N 3.616 118.175 114.554 0.009 0.000 2.987 142 T HA 0.230 4.581 4.350 0.002 0.000 0.288 142 T C 0.181 174.890 174.700 0.015 0.000 0.981 142 T CA -0.285 61.818 62.100 0.005 0.000 1.031 142 T CB -0.389 68.480 68.868 0.001 0.000 0.976 142 T HN 0.246 nan 8.240 nan 0.000 0.612 143 L N 4.972 126.208 121.223 0.020 0.000 2.515 143 L HA 0.165 4.506 4.340 0.002 0.000 0.281 143 L C 1.391 178.289 176.870 0.046 0.000 1.131 143 L CA 0.061 54.925 54.840 0.040 0.000 0.905 143 L CB -0.536 41.554 42.059 0.053 0.000 1.246 143 L HN 0.621 nan 8.230 nan 0.000 0.463 144 T N 2.035 116.616 114.554 0.046 0.000 2.751 144 T HA 0.356 4.707 4.350 0.002 0.000 0.290 144 T C 0.193 174.942 174.700 0.081 0.000 0.919 144 T CA -0.697 61.434 62.100 0.052 0.000 1.136 144 T CB 0.063 68.955 68.868 0.039 0.000 0.875 144 T HN 0.146 nan 8.240 nan 0.000 0.532 145 I N 3.388 124.031 120.570 0.121 0.000 2.315 145 I HA 0.260 4.431 4.170 0.002 0.000 0.291 145 I C 0.409 176.604 176.117 0.130 0.000 1.006 145 I CA -0.794 60.606 61.300 0.166 0.000 1.265 145 I CB 0.934 39.142 38.000 0.346 0.000 1.387 145 I HN 0.745 nan 8.210 nan 0.000 0.475 146 Q N 5.886 125.733 119.800 0.079 0.000 2.307 146 Q HA 0.229 4.570 4.340 0.002 0.000 0.261 146 Q C 0.394 176.420 176.000 0.043 0.000 1.051 146 Q CA 0.033 55.868 55.803 0.055 0.000 0.911 146 Q CB 0.873 29.633 28.738 0.036 0.000 1.227 146 Q HN 0.603 nan 8.270 nan 0.000 0.418 147 V N 1.305 121.252 119.914 0.054 0.000 3.539 147 V HA 0.573 4.695 4.120 0.002 0.000 0.262 147 V C 0.821 176.930 176.094 0.025 0.000 1.381 147 V CA 0.557 62.879 62.300 0.038 0.000 1.060 147 V CB -0.058 31.815 31.823 0.082 0.000 0.842 147 V HN 0.547 nan 8.190 nan 0.000 0.445 148 G N -0.353 108.464 108.800 0.029 0.000 2.543 148 G HA2 0.558 4.520 3.960 0.002 0.000 0.290 148 G HA3 0.558 4.520 3.960 0.002 0.000 0.290 148 G C 0.674 175.584 174.900 0.018 0.000 1.310 148 G CA -0.039 45.072 45.100 0.018 0.000 1.025 148 G HN 0.730 nan 8.290 nan 0.000 0.502 149 A N -0.672 122.158 122.820 0.018 0.000 2.348 149 A HA 0.342 4.664 4.320 0.002 0.000 0.224 149 A C 0.860 178.466 177.584 0.036 0.000 1.227 149 A CA -0.063 51.992 52.037 0.030 0.000 0.885 149 A CB -0.047 18.977 19.000 0.039 0.000 0.933 149 A HN 0.488 nan 8.150 nan 0.000 0.506 150 N N 0.303 119.021 118.700 0.030 0.000 2.469 150 N HA 0.210 4.951 4.740 0.002 0.000 0.286 150 N C -1.531 173.995 175.510 0.025 0.000 1.275 150 N CA -0.625 52.443 53.050 0.030 0.000 0.790 150 N CB 0.917 39.422 38.487 0.031 0.000 1.446 150 N HN 0.170 nan 8.380 nan 0.000 0.501 151 D N -0.164 120.250 120.400 0.024 0.000 2.423 151 D HA 0.184 4.825 4.640 0.002 0.000 0.238 151 D C 1.217 177.529 176.300 0.020 0.000 1.142 151 D CA 1.068 55.080 54.000 0.021 0.000 0.884 151 D CB 0.899 41.710 40.800 0.019 0.000 1.199 151 D HN 0.804 nan 8.370 nan 0.000 0.438 152 G N 2.411 111.223 108.800 0.019 0.000 2.320 152 G HA2 -0.316 3.646 3.960 0.002 0.000 0.242 152 G HA3 -0.316 3.646 3.960 0.002 0.000 0.242 152 G C 0.300 175.211 174.900 0.018 0.000 1.033 152 G CA -0.074 45.036 45.100 0.017 0.000 0.620 152 G HN 0.606 nan 8.290 nan 0.000 0.517 153 E N 2.313 122.525 120.200 0.021 0.000 2.110 153 E HA 0.401 4.752 4.350 0.002 0.000 0.300 153 E C 0.616 177.236 176.600 0.033 0.000 1.278 153 E CA 0.502 56.916 56.400 0.023 0.000 1.365 153 E CB 0.039 29.751 29.700 0.020 0.000 1.283 153 E HN 0.599 nan 8.360 nan 0.000 0.490 154 T N -2.162 112.413 114.554 0.036 0.000 2.926 154 T HA 0.662 5.013 4.350 0.002 0.000 0.289 154 T C -0.048 174.685 174.700 0.055 0.000 1.054 154 T CA -0.854 61.279 62.100 0.054 0.000 1.015 154 T CB 1.435 70.334 68.868 0.051 0.000 1.167 154 T HN 0.084 nan 8.240 nan 0.000 0.526 155 I N 1.855 122.479 120.570 0.089 0.000 2.439 155 I HA 0.333 4.504 4.170 0.002 0.000 0.283 155 I C -1.108 175.016 176.117 0.011 0.000 1.023 155 I CA -0.888 60.437 61.300 0.042 0.000 1.100 155 I CB 1.513 39.566 38.000 0.089 0.000 1.238 155 I HN 0.585 nan 8.210 nan 0.000 0.445 156 D N 7.332 127.708 120.400 -0.040 0.000 2.210 156 D HA 0.538 5.179 4.640 0.002 0.000 0.249 156 D C -0.021 176.221 176.300 -0.096 0.000 1.078 156 D CA -0.076 53.902 54.000 -0.037 0.000 0.875 156 D CB 2.044 42.832 40.800 -0.020 0.000 1.175 156 D HN 0.261 nan 8.370 nan 0.000 0.440 157 I N 0.954 121.483 120.570 -0.068 0.000 2.607 157 I HA 0.240 4.412 4.170 0.002 0.000 0.305 157 I C -0.096 175.993 176.117 -0.048 0.000 0.995 157 I CA -0.818 60.429 61.300 -0.088 0.000 1.148 157 I CB 1.409 39.370 38.000 -0.065 0.000 1.323 157 I HN 0.033 nan 8.210 nan 0.000 0.461 158 D N 6.148 126.517 120.400 -0.050 0.000 2.408 158 D HA 0.491 5.132 4.640 0.002 0.000 0.243 158 D C -0.672 175.615 176.300 -0.023 0.000 1.075 158 D CA -0.216 53.765 54.000 -0.031 0.000 0.832 158 D CB 2.235 43.015 40.800 -0.033 0.000 1.162 158 D HN 0.212 nan 8.370 nan 0.000 0.515 159 L N 2.176 123.393 121.223 -0.010 0.000 2.325 159 L HA 0.502 4.843 4.340 0.002 0.000 0.278 159 L C 0.142 177.011 176.870 -0.001 0.000 1.023 159 L CA -0.788 54.050 54.840 -0.004 0.000 0.811 159 L CB 1.363 43.426 42.059 0.006 0.000 1.249 159 L HN -0.036 nan 8.230 nan 0.000 0.431 160 K N 2.633 123.032 120.400 -0.001 0.000 2.482 160 K HA 0.236 4.557 4.320 0.002 0.000 0.251 160 K C -1.040 175.563 176.600 0.004 0.000 0.936 160 K CA -0.595 55.692 56.287 0.001 0.000 0.791 160 K CB 2.482 34.980 32.500 -0.003 0.000 1.213 160 K HN 0.532 nan 8.250 nan 0.000 0.428 161 Q N 4.170 123.974 119.800 0.007 0.000 2.300 161 Q HA 0.124 4.465 4.340 0.002 0.000 0.262 161 Q C -0.623 175.381 176.000 0.007 0.000 1.109 161 Q CA 0.026 55.834 55.803 0.009 0.000 0.905 161 Q CB 0.292 29.036 28.738 0.011 0.000 1.280 161 Q HN 0.361 nan 8.270 nan 0.000 0.426 162 I N 4.329 124.903 120.570 0.006 0.000 2.412 162 I HA 0.428 4.599 4.170 0.002 0.000 0.296 162 I C -0.302 175.819 176.117 0.006 0.000 0.987 162 I CA -0.493 60.810 61.300 0.005 0.000 1.180 162 I CB 1.049 39.051 38.000 0.002 0.000 1.340 162 I HN 0.807 nan 8.210 nan 0.000 0.455 163 N N 1.254 119.957 118.700 0.005 0.000 3.322 163 N HA 0.134 4.876 4.740 0.002 0.000 0.233 163 N C -0.149 175.364 175.510 0.004 0.000 1.399 163 N CA -0.649 52.404 53.050 0.005 0.000 0.894 163 N CB 0.589 39.080 38.487 0.007 0.000 1.440 163 N HN 0.142 nan 8.380 nan 0.000 0.503 164 S N -0.817 114.884 115.700 0.003 0.000 2.440 164 S HA -0.239 4.232 4.470 0.002 0.000 0.240 164 S C 1.333 175.936 174.600 0.005 0.000 1.014 164 S CA 1.429 59.631 58.200 0.003 0.000 0.980 164 S CB -0.410 62.790 63.200 0.000 0.000 0.775 164 S HN 0.621 nan 8.310 nan 0.000 0.499 165 Q N 1.485 121.290 119.800 0.008 0.000 1.984 165 Q HA -0.126 4.215 4.340 0.002 0.000 0.196 165 Q C 2.349 178.356 176.000 0.011 0.000 0.975 165 Q CA 2.270 58.080 55.803 0.013 0.000 0.827 165 Q CB -1.027 27.721 28.738 0.018 0.000 0.894 165 Q HN 0.653 nan 8.270 nan 0.000 0.438 166 T N 0.157 114.717 114.554 0.010 0.000 2.684 166 T HA -0.139 4.212 4.350 0.002 0.000 0.267 166 T C 2.129 176.832 174.700 0.006 0.000 1.036 166 T CA 1.566 63.671 62.100 0.009 0.000 1.148 166 T CB -0.703 68.170 68.868 0.008 0.000 0.863 166 T HN 0.310 nan 8.240 nan 0.000 0.436 167 L N 1.138 122.364 121.223 0.005 0.000 2.450 167 L HA 0.151 4.492 4.340 0.002 0.000 0.224 167 L C 2.075 178.946 176.870 0.003 0.000 1.149 167 L CA 0.675 55.516 54.840 0.003 0.000 0.816 167 L CB -1.195 40.865 42.059 0.002 0.000 0.932 167 L HN 0.714 nan 8.230 nan 0.000 0.449 168 G N 0.401 109.204 108.800 0.004 0.000 2.249 168 G HA2 -0.294 3.667 3.960 0.002 0.000 0.273 168 G HA3 -0.294 3.667 3.960 0.002 0.000 0.273 168 G C 0.544 175.446 174.900 0.003 0.000 1.036 168 G CA 0.319 45.422 45.100 0.004 0.000 0.824 168 G HN 0.411 nan 8.290 nan 0.000 0.504 169 L N 0.191 121.416 121.223 0.003 0.000 3.016 169 L HA 0.169 4.510 4.340 0.002 0.000 0.267 169 L C 2.225 179.096 176.870 0.002 0.000 1.182 169 L CA 0.525 55.366 54.840 0.001 0.000 0.997 169 L CB 0.026 42.084 42.059 -0.000 0.000 1.354 169 L HN 0.475 nan 8.230 nan 0.000 0.569 170 D N -0.075 120.328 120.400 0.004 0.000 2.149 170 D HA -0.186 4.456 4.640 0.002 0.000 0.198 170 D C 0.785 177.089 176.300 0.006 0.000 0.990 170 D CA 1.719 55.722 54.000 0.005 0.000 0.839 170 D CB -0.155 40.651 40.800 0.010 0.000 0.948 170 D HN 0.302 nan 8.370 nan 0.000 0.460 171 T N -0.243 114.315 114.554 0.005 0.000 3.256 171 T HA 0.370 4.722 4.350 0.002 0.000 0.249 171 T C 0.221 174.921 174.700 0.000 0.000 0.975 171 T CA -0.797 61.305 62.100 0.004 0.000 1.011 171 T CB -0.238 68.633 68.868 0.005 0.000 1.127 171 T HN 0.059 nan 8.240 nan 0.000 0.543 172 L N 2.131 123.353 121.223 -0.001 0.000 2.295 172 L HA 0.560 4.902 4.340 0.002 0.000 0.288 172 L C -0.512 176.355 176.870 -0.005 0.000 1.079 172 L CA -0.035 54.804 54.840 -0.003 0.000 0.830 172 L CB 0.241 42.298 42.059 -0.003 0.000 1.200 172 L HN 0.285 nan 8.230 nan 0.000 0.438 173 N N 3.849 122.545 118.700 -0.007 0.000 2.260 173 N HA 0.396 5.137 4.740 0.002 0.000 0.293 173 N C -0.454 175.049 175.510 -0.013 0.000 1.058 173 N CA -0.255 52.790 53.050 -0.009 0.000 0.824 173 N CB 2.409 40.891 38.487 -0.008 0.000 1.551 173 N HN 0.430 nan 8.380 nan 0.000 0.475 174 V N -0.292 119.612 119.914 -0.016 0.000 3.111 174 V HA 0.375 4.496 4.120 0.002 0.000 0.343 174 V C 0.468 176.544 176.094 -0.030 0.000 1.417 174 V CA -0.406 61.882 62.300 -0.021 0.000 1.142 174 V CB -0.216 31.596 31.823 -0.019 0.000 1.114 174 V HN 0.508 nan 8.190 nan 0.000 0.520 175 Q N 1.083 120.863 119.800 -0.033 0.000 2.272 175 Q HA 0.639 4.980 4.340 0.002 0.000 0.192 175 Q C -0.693 175.269 176.000 -0.063 0.000 1.059 175 Q CA -0.271 55.502 55.803 -0.051 0.000 1.084 175 Q CB 0.633 29.346 28.738 -0.043 0.000 1.139 175 Q HN 0.650 nan 8.270 nan 0.000 0.593 176 Q N -0.040 119.700 119.800 -0.099 0.000 2.309 176 Q HA 0.308 4.649 4.340 0.002 0.000 0.273 176 Q C -1.494 174.421 176.000 -0.143 0.000 1.040 176 Q CA -0.576 55.163 55.803 -0.106 0.000 0.834 176 Q CB 2.342 31.009 28.738 -0.118 0.000 1.345 176 Q HN 0.266 nan 8.270 nan 0.000 0.414 177 K N 1.125 121.478 120.400 -0.078 0.000 2.336 177 K HA 0.134 4.455 4.320 0.002 0.000 0.262 177 K C -0.660 175.905 176.600 -0.058 0.000 0.992 177 K CA 0.355 56.624 56.287 -0.029 0.000 0.927 177 K CB 0.416 32.929 32.500 0.022 0.000 0.956 177 K HN 0.392 nan 8.250 nan 0.000 0.495 178 Y N 0.597 120.912 120.300 0.025 0.000 2.436 178 Y HA 0.206 4.757 4.550 0.002 0.000 0.336 178 Y C 0.393 176.341 175.900 0.081 0.000 1.318 178 Y CA -0.301 57.835 58.100 0.060 0.000 1.493 178 Y CB 0.929 39.450 38.460 0.101 0.000 1.547 178 Y HN 0.336 nan 8.280 nan 0.000 0.549 179 K N 1.187 121.768 120.400 0.302 0.000 2.367 179 K HA 0.483 4.804 4.320 0.002 0.000 0.263 179 K C -1.782 174.895 176.600 0.128 0.000 1.000 179 K CA -0.364 56.021 56.287 0.164 0.000 0.891 179 K CB 0.676 33.238 32.500 0.104 0.000 1.117 179 K HN 0.407 nan 8.250 nan 0.000 0.443 180 V N 3.358 123.321 119.914 0.081 0.000 2.649 180 V HA 0.278 4.399 4.120 0.002 0.000 0.292 180 V C 0.116 176.103 176.094 -0.177 0.000 1.055 180 V CA -0.295 61.937 62.300 -0.114 0.000 1.023 180 V CB 1.210 32.977 31.823 -0.092 0.000 0.992 180 V HN 0.968 nan 8.190 nan 0.000 0.480 181 S N 2.598 118.104 115.700 -0.322 0.000 2.661 181 S HA 0.824 5.295 4.470 0.002 0.000 0.285 181 S C -1.518 172.904 174.600 -0.296 0.000 1.138 181 S CA -0.913 57.157 58.200 -0.217 0.000 0.855 181 S CB 2.720 65.831 63.200 -0.149 0.000 1.136 181 S HN 0.865 nan 8.310 nan 0.000 0.484 182 D N -0.490 119.817 120.400 -0.156 0.000 2.661 182 D HA 0.552 5.193 4.640 0.002 0.000 0.228 182 D C -1.375 174.891 176.300 -0.056 0.000 1.210 182 D CA -0.484 53.439 54.000 -0.128 0.000 0.826 182 D CB 1.664 42.448 40.800 -0.026 0.000 1.542 182 D HN 0.737 nan 8.370 nan 0.000 0.447 183 T N -2.478 112.046 114.554 -0.049 0.000 2.881 183 T HA 0.665 5.016 4.350 0.002 0.000 0.290 183 T C -0.008 174.688 174.700 -0.007 0.000 1.000 183 T CA -0.959 61.126 62.100 -0.026 0.000 0.978 183 T CB 1.528 70.374 68.868 -0.036 0.000 0.997 183 T HN 0.656 nan 8.240 nan 0.000 0.443 184 A N 2.435 125.258 122.820 0.005 0.000 2.505 184 A HA 0.563 4.884 4.320 0.002 0.000 0.271 184 A C 0.882 178.470 177.584 0.006 0.000 1.112 184 A CA -0.304 51.740 52.037 0.012 0.000 0.781 184 A CB -0.887 18.120 19.000 0.012 0.000 1.059 184 A HN 1.408 nan 8.150 nan 0.000 0.508 185 A N 4.033 126.858 122.820 0.009 0.000 2.621 185 A HA 0.515 4.837 4.320 0.002 0.000 0.329 185 A C 0.843 178.431 177.584 0.005 0.000 1.458 185 A CA -0.029 52.011 52.037 0.005 0.000 1.052 185 A CB -0.615 18.388 19.000 0.005 0.000 1.142 185 A HN 1.197 nan 8.150 nan 0.000 0.523 186 T N 0.948 115.504 114.554 0.003 0.000 3.842 186 T HA 0.323 4.674 4.350 0.002 0.000 0.267 186 T C 0.232 174.931 174.700 -0.001 0.000 1.173 186 T CA -0.441 61.659 62.100 -0.000 0.000 1.142 186 T CB -0.838 68.031 68.868 0.001 0.000 1.191 186 T HN 0.270 nan 8.240 nan 0.000 0.895 187 V N 4.350 124.261 119.914 -0.003 0.000 2.617 187 V HA 0.179 4.301 4.120 0.002 0.000 0.304 187 V C 1.192 177.280 176.094 -0.009 0.000 1.040 187 V CA -0.099 62.199 62.300 -0.003 0.000 1.149 187 V CB -0.096 31.724 31.823 -0.005 0.000 0.914 187 V HN 0.979 nan 8.190 nan 0.000 0.487 188 T N 1.921 116.479 114.554 0.008 0.000 2.801 188 T HA 0.763 5.114 4.350 0.002 0.000 0.306 188 T C 0.053 174.783 174.700 0.050 0.000 1.020 188 T CA -0.087 62.027 62.100 0.023 0.000 0.948 188 T CB 1.135 70.030 68.868 0.044 0.000 0.962 188 T HN 1.263 nan 8.240 nan 0.000 0.465 189 G N 1.644 110.463 108.800 0.033 0.000 2.387 189 G HA2 0.497 4.459 3.960 0.002 0.000 0.294 189 G HA3 0.497 4.459 3.960 0.002 0.000 0.294 189 G C -2.362 172.562 174.900 0.039 0.000 1.509 189 G CA -0.918 44.252 45.100 0.116 0.000 0.806 189 G HN 0.484 nan 8.290 nan 0.000 0.546 190 Y N -0.416 119.900 120.300 0.028 0.000 2.524 190 Y HA 0.817 5.368 4.550 0.002 0.000 0.344 190 Y C 0.520 176.399 175.900 -0.035 0.000 1.012 190 Y CA -0.254 57.850 58.100 0.006 0.000 1.068 190 Y CB 2.669 41.147 38.460 0.030 0.000 1.249 190 Y HN 0.965 nan 8.280 nan 0.000 0.468 191 A N 1.217 124.084 122.820 0.079 0.000 2.475 191 A HA 0.618 4.940 4.320 0.002 0.000 0.301 191 A C -1.537 176.033 177.584 -0.025 0.000 1.059 191 A CA -0.985 51.062 52.037 0.017 0.000 0.710 191 A CB 0.814 19.817 19.000 0.004 0.000 1.288 191 A HN 0.798 nan 8.150 nan 0.000 0.408 192 D N 0.809 121.186 120.400 -0.039 0.000 2.302 192 D HA 0.493 5.134 4.640 0.002 0.000 0.248 192 D C 0.523 176.806 176.300 -0.029 0.000 1.094 192 D CA 0.130 54.097 54.000 -0.055 0.000 0.897 192 D CB 1.120 41.889 40.800 -0.051 0.000 1.200 192 D HN 0.554 nan 8.370 nan 0.000 0.429 193 T N -2.033 112.507 114.554 -0.024 0.000 2.870 193 T HA 0.399 4.751 4.350 0.002 0.000 0.277 193 T C 1.003 175.699 174.700 -0.008 0.000 1.000 193 T CA -0.771 61.322 62.100 -0.011 0.000 0.982 193 T CB 1.084 69.949 68.868 -0.005 0.000 1.249 193 T HN 0.358 nan 8.240 nan 0.000 0.589 194 T N 0.567 115.118 114.554 -0.004 0.000 3.113 194 T HA 0.236 4.587 4.350 0.002 0.000 0.256 194 T C 0.919 175.618 174.700 -0.001 0.000 1.131 194 T CA -0.065 62.034 62.100 -0.003 0.000 1.074 194 T CB -0.592 68.275 68.868 -0.003 0.000 0.944 194 T HN 0.513 nan 8.240 nan 0.000 0.516 195 I N 2.766 123.336 120.570 0.000 0.000 2.752 195 I HA 0.108 4.279 4.170 0.002 0.000 0.286 195 I C 0.977 177.094 176.117 0.000 0.000 1.180 195 I CA -0.454 60.846 61.300 0.001 0.000 1.404 195 I CB -0.145 37.857 38.000 0.004 0.000 1.389 195 I HN 0.188 nan 8.210 nan 0.000 0.549 196 A N 8.097 130.915 122.820 -0.003 0.000 2.351 196 A HA 0.577 4.898 4.320 0.002 0.000 0.257 196 A C -0.200 177.378 177.584 -0.010 0.000 1.087 196 A CA -0.450 51.586 52.037 -0.003 0.000 0.798 196 A CB 0.494 19.492 19.000 -0.003 0.000 1.033 196 A HN 0.721 nan 8.150 nan 0.000 0.488 197 L N 1.305 122.524 121.223 -0.008 0.000 2.282 197 L HA 0.295 4.637 4.340 0.002 0.000 0.288 197 L C -0.581 176.280 176.870 -0.015 0.000 1.033 197 L CA -0.366 54.462 54.840 -0.021 0.000 0.807 197 L CB 1.448 43.502 42.059 -0.009 0.000 1.209 197 L HN 0.823 nan 8.230 nan 0.000 0.423 198 D N 2.429 122.817 120.400 -0.020 0.000 2.467 198 D HA 0.130 4.771 4.640 0.002 0.000 0.220 198 D C 0.711 177.014 176.300 0.005 0.000 1.103 198 D CA -0.119 53.877 54.000 -0.006 0.000 0.886 198 D CB 0.575 41.371 40.800 -0.007 0.000 1.025 198 D HN 0.383 nan 8.370 nan 0.000 0.514 199 N N 1.431 120.137 118.700 0.011 0.000 2.467 199 N HA -0.089 4.653 4.740 0.002 0.000 0.184 199 N C 1.378 176.929 175.510 0.069 0.000 1.106 199 N CA 0.139 53.206 53.050 0.028 0.000 0.892 199 N CB 0.408 38.892 38.487 -0.005 0.000 0.969 199 N HN 0.409 nan 8.380 nan 0.000 0.454 200 S N 0.602 116.332 115.700 0.051 0.000 2.370 200 S HA -0.159 4.312 4.470 0.002 0.000 0.226 200 S C 2.134 176.778 174.600 0.073 0.000 1.033 200 S CA 1.792 60.025 58.200 0.056 0.000 1.011 200 S CB -1.082 62.136 63.200 0.030 0.000 0.852 200 S HN 0.380 nan 8.310 nan 0.000 0.457 201 T N -0.614 113.978 114.554 0.063 0.000 3.025 201 T HA -0.008 4.343 4.350 0.002 0.000 0.270 201 T C 1.214 175.949 174.700 0.058 0.000 1.126 201 T CA 0.694 62.820 62.100 0.044 0.000 1.105 201 T CB -0.808 68.073 68.868 0.021 0.000 0.884 201 T HN 0.289 nan 8.240 nan 0.000 0.522 202 F N 3.929 123.866 119.950 -0.021 0.000 2.027 202 F HA -0.214 4.314 4.527 0.002 0.000 0.297 202 F C 2.384 178.168 175.800 -0.027 0.000 1.129 202 F CA 2.165 60.151 58.000 -0.022 0.000 1.195 202 F CB -0.429 38.563 39.000 -0.013 0.000 0.960 202 F HN 0.228 nan 8.300 nan 0.000 0.485 203 K N 0.503 120.899 120.400 -0.006 0.000 2.218 203 K HA -0.154 4.167 4.320 0.002 0.000 0.205 203 K C 1.983 178.488 176.600 -0.159 0.000 1.046 203 K CA 1.442 57.667 56.287 -0.104 0.000 0.933 203 K CB -0.883 31.630 32.500 0.021 0.000 0.728 203 K HN 0.307 nan 8.250 nan 0.000 0.454 204 A N 1.457 124.204 122.820 -0.122 0.000 1.972 204 A HA -0.134 4.187 4.320 0.002 0.000 0.219 204 A C 2.085 179.582 177.584 -0.146 0.000 1.169 204 A CA 1.830 53.803 52.037 -0.105 0.000 0.635 204 A CB -0.437 18.524 19.000 -0.066 0.000 0.810 204 A HN 0.562 nan 8.150 nan 0.000 0.446 205 S N -1.143 114.423 115.700 -0.223 0.000 2.502 205 S HA 0.428 4.899 4.470 0.002 0.000 0.215 205 S C 1.665 176.080 174.600 -0.308 0.000 1.009 205 S CA 0.463 58.526 58.200 -0.228 0.000 0.908 205 S CB 0.045 63.125 63.200 -0.200 0.000 0.801 205 S HN 0.739 nan 8.310 nan 0.000 0.505 206 A N 2.446 124.982 122.820 -0.472 0.000 2.252 206 A HA 0.134 4.455 4.320 0.002 0.000 0.207 206 A C 2.114 179.535 177.584 -0.272 0.000 1.194 206 A CA 1.058 52.799 52.037 -0.494 0.000 0.809 206 A CB -1.255 17.248 19.000 -0.829 0.000 0.814 206 A HN 0.621 nan 8.150 nan 0.000 0.482 207 T N -3.087 111.347 114.554 -0.200 0.000 2.929 207 T HA -0.057 4.294 4.350 0.002 0.000 0.271 207 T C 1.659 176.292 174.700 -0.111 0.000 1.085 207 T CA 1.224 63.248 62.100 -0.127 0.000 1.125 207 T CB -0.552 68.258 68.868 -0.097 0.000 0.874 207 T HN 0.415 nan 8.240 nan 0.000 0.494 208 G N 0.665 109.385 108.800 -0.134 0.000 2.708 208 G HA2 0.161 4.123 3.960 0.002 0.000 0.210 208 G HA3 0.161 4.123 3.960 0.002 0.000 0.210 208 G C 1.250 176.087 174.900 -0.105 0.000 1.141 208 G CA 0.165 45.199 45.100 -0.109 0.000 0.788 208 G HN 0.550 nan 8.290 nan 0.000 0.531 209 L N -0.610 120.541 121.223 -0.120 0.000 2.470 209 L HA 0.313 4.655 4.340 0.002 0.000 0.219 209 L C 1.526 178.367 176.870 -0.048 0.000 1.071 209 L CA 0.309 55.090 54.840 -0.097 0.000 0.850 209 L CB -0.348 41.629 42.059 -0.136 0.000 1.040 209 L HN 0.322 nan 8.230 nan 0.000 0.475 210 G N -0.059 108.711 108.800 -0.049 0.000 2.825 210 G HA2 0.121 4.083 3.960 0.002 0.000 0.684 210 G HA3 0.121 4.083 3.960 0.002 0.000 0.684 210 G C 0.215 175.107 174.900 -0.013 0.000 1.528 210 G CA -0.130 44.953 45.100 -0.028 0.000 0.963 210 G HN 0.719 nan 8.290 nan 0.000 0.577 211 G N -1.076 107.720 108.800 -0.007 0.000 2.204 211 G HA2 0.412 4.374 3.960 0.002 0.000 0.153 211 G HA3 0.412 4.374 3.960 0.002 0.000 0.153 211 G C 0.780 175.681 174.900 0.001 0.000 1.295 211 G CA 1.016 46.117 45.100 0.002 0.000 1.257 211 G HN 1.985 nan 8.290 nan 0.000 0.495 212 T N -0.706 113.852 114.554 0.006 0.000 3.221 212 T HA 0.398 4.749 4.350 0.002 0.000 0.250 212 T C -0.222 174.483 174.700 0.009 0.000 0.988 212 T CA 1.139 63.242 62.100 0.006 0.000 1.163 212 T CB 0.598 69.471 68.868 0.008 0.000 1.098 212 T HN 0.601 nan 8.240 nan 0.000 0.422 213 D N 1.637 122.048 120.400 0.019 0.000 2.964 213 D HA 0.239 4.880 4.640 0.002 0.000 0.234 213 D C -1.334 174.999 176.300 0.055 0.000 1.223 213 D CA -0.385 53.633 54.000 0.030 0.000 0.889 213 D CB 1.783 42.601 40.800 0.031 0.000 1.609 213 D HN 0.032 nan 8.370 nan 0.000 0.523 214 Q N 3.042 122.889 119.800 0.078 0.000 2.400 214 Q HA 0.346 4.687 4.340 0.002 0.000 0.255 214 Q C -0.403 175.775 176.000 0.297 0.000 1.008 214 Q CA -0.565 55.336 55.803 0.163 0.000 0.841 214 Q CB 1.460 30.257 28.738 0.098 0.000 1.220 214 Q HN 0.402 nan 8.270 nan 0.000 0.474 215 K N 1.479 122.000 120.400 0.201 0.000 2.464 215 K HA 0.608 4.929 4.320 0.002 0.000 0.253 215 K C -0.709 175.840 176.600 -0.085 0.000 0.933 215 K CA -0.827 55.519 56.287 0.097 0.000 0.801 215 K CB 1.662 34.197 32.500 0.058 0.000 1.271 215 K HN 0.329 nan 8.250 nan 0.000 0.430 216 I N 2.103 122.508 120.570 -0.276 0.000 2.575 216 I HA 0.042 4.214 4.170 0.002 0.000 0.285 216 I C -0.617 175.409 176.117 -0.153 0.000 1.085 216 I CA -0.325 60.788 61.300 -0.311 0.000 1.403 216 I CB 0.789 38.539 38.000 -0.416 0.000 1.409 216 I HN 0.617 nan 8.210 nan 0.000 0.557 217 D N 5.148 125.470 120.400 -0.130 0.000 2.317 217 D HA 0.460 5.102 4.640 0.002 0.000 0.234 217 D C 0.796 177.064 176.300 -0.053 0.000 1.112 217 D CA 0.276 54.229 54.000 -0.079 0.000 0.840 217 D CB 1.435 42.187 40.800 -0.080 0.000 1.078 217 D HN 0.790 nan 8.370 nan 0.000 0.486 218 G N 3.527 112.308 108.800 -0.032 0.000 2.687 218 G HA2 -0.257 3.705 3.960 0.002 0.000 0.303 218 G HA3 -0.257 3.705 3.960 0.002 0.000 0.303 218 G C -0.452 174.448 174.900 -0.001 0.000 1.209 218 G CA 0.108 45.203 45.100 -0.010 0.000 0.968 218 G HN 0.572 nan 8.290 nan 0.000 0.549 219 D N 0.283 120.696 120.400 0.022 0.000 2.490 219 D HA 0.615 5.256 4.640 0.002 0.000 0.232 219 D C -0.382 175.965 176.300 0.080 0.000 1.053 219 D CA -0.622 53.405 54.000 0.046 0.000 0.914 219 D CB 1.801 42.634 40.800 0.055 0.000 1.431 219 D HN 0.260 nan 8.370 nan 0.000 0.483 220 L N 1.144 122.434 121.223 0.112 0.000 2.349 220 L HA 0.216 4.557 4.340 0.002 0.000 0.275 220 L C 0.316 177.312 176.870 0.211 0.000 1.115 220 L CA -0.123 54.825 54.840 0.180 0.000 0.820 220 L CB 0.174 42.373 42.059 0.234 0.000 1.135 220 L HN 0.060 nan 8.230 nan 0.000 0.445 221 K N 3.684 124.219 120.400 0.225 0.000 2.263 221 K HA 0.288 4.609 4.320 0.002 0.000 0.282 221 K C -0.556 176.136 176.600 0.152 0.000 1.089 221 K CA -0.043 56.353 56.287 0.183 0.000 0.907 221 K CB 0.156 32.749 32.500 0.155 0.000 1.148 221 K HN 0.253 nan 8.250 nan 0.000 0.470 222 F N 2.514 122.410 119.950 -0.089 0.000 2.429 222 F HA 0.090 4.618 4.527 0.002 0.000 0.348 222 F C 0.443 176.114 175.800 -0.214 0.000 1.109 222 F CA -0.130 57.670 58.000 -0.333 0.000 1.232 222 F CB 0.669 39.437 39.000 -0.387 0.000 1.157 222 F HN 0.489 nan 8.300 nan 0.000 0.564 223 D N 5.016 124.853 120.400 -0.937 0.000 2.427 223 D HA 0.073 4.714 4.640 0.002 0.000 0.226 223 D C -0.254 175.534 176.300 -0.853 0.000 1.076 223 D CA -0.374 53.279 54.000 -0.577 0.000 0.849 223 D CB 0.761 41.409 40.800 -0.254 0.000 1.052 223 D HN 0.643 nan 8.370 nan 0.000 0.515 224 D N 1.912 122.024 120.400 -0.481 0.000 2.370 224 D HA -0.050 4.591 4.640 0.002 0.000 0.256 224 D C 0.708 176.738 176.300 -0.449 0.000 1.197 224 D CA 0.245 53.882 54.000 -0.605 0.000 0.922 224 D CB 0.236 40.834 40.800 -0.337 0.000 0.911 224 D HN 0.177 nan 8.370 nan 0.000 0.517 225 T N -2.235 112.144 114.554 -0.293 0.000 2.992 225 T HA 0.054 4.405 4.350 0.002 0.000 0.255 225 T C 1.335 176.021 174.700 -0.024 0.000 0.938 225 T CA 0.525 62.586 62.100 -0.066 0.000 0.895 225 T CB 0.624 69.462 68.868 -0.051 0.000 1.221 225 T HN 0.386 nan 8.240 nan 0.000 0.512 226 T N -1.499 112.977 114.554 -0.130 0.000 3.087 226 T HA 0.462 4.813 4.350 0.002 0.000 0.283 226 T C 1.794 176.409 174.700 -0.142 0.000 0.956 226 T CA 0.618 62.670 62.100 -0.079 0.000 0.894 226 T CB 0.288 69.115 68.868 -0.067 0.000 1.160 226 T HN 0.446 nan 8.240 nan 0.000 0.532 227 G N 2.275 110.849 108.800 -0.378 0.000 2.175 227 G HA2 -0.311 3.651 3.960 0.002 0.000 0.265 227 G HA3 -0.311 3.651 3.960 0.002 0.000 0.265 227 G C 0.018 174.592 174.900 -0.542 0.000 0.979 227 G CA 0.603 45.432 45.100 -0.452 0.000 0.663 227 G HN 0.694 nan 8.290 nan 0.000 0.533 228 K N -0.710 119.357 120.400 -0.554 0.000 2.202 228 K HA 0.511 4.832 4.320 0.002 0.000 0.264 228 K C -0.414 175.762 176.600 -0.706 0.000 1.010 228 K CA -0.270 55.744 56.287 -0.455 0.000 0.940 228 K CB 0.620 32.837 32.500 -0.472 0.000 0.983 228 K HN 0.192 nan 8.250 nan 0.000 0.475 229 Y N 0.646 120.678 120.300 -0.446 0.000 2.409 229 Y HA 0.332 4.883 4.550 0.002 0.000 0.339 229 Y C -0.495 175.133 175.900 -0.454 0.000 1.033 229 Y CA -0.469 57.467 58.100 -0.273 0.000 1.094 229 Y CB 1.108 39.539 38.460 -0.048 0.000 1.210 229 Y HN 0.417 nan 8.280 nan 0.000 0.456 230 Y N 0.406 120.804 120.300 0.163 0.000 2.605 230 Y HA 0.856 5.407 4.550 0.002 0.000 0.343 230 Y C -0.284 175.735 175.900 0.198 0.000 1.036 230 Y CA -1.251 56.947 58.100 0.165 0.000 1.065 230 Y CB 2.303 40.820 38.460 0.095 0.000 1.288 230 Y HN 0.631 nan 8.280 nan 0.000 0.481 231 A N 1.249 124.312 122.820 0.404 0.000 2.608 231 A HA 0.563 4.885 4.320 0.002 0.000 0.292 231 A C -1.912 175.661 177.584 -0.018 0.000 1.066 231 A CA -1.045 51.110 52.037 0.196 0.000 0.676 231 A CB 1.692 20.693 19.000 0.002 0.000 1.277 231 A HN 0.627 nan 8.150 nan 0.000 0.413 232 K N 1.103 121.296 120.400 -0.345 0.000 2.248 232 K HA 0.573 4.894 4.320 0.002 0.000 0.281 232 K C -1.238 175.168 176.600 -0.324 0.000 1.054 232 K CA -0.230 55.613 56.287 -0.739 0.000 0.903 232 K CB 0.822 32.885 32.500 -0.728 0.000 1.077 232 K HN 0.457 nan 8.250 nan 0.000 0.474 233 V N 4.011 123.820 119.914 -0.175 0.000 2.357 233 V HA 0.192 4.313 4.120 0.002 0.000 0.284 233 V C -0.297 175.819 176.094 0.036 0.000 1.018 233 V CA -0.771 61.536 62.300 0.011 0.000 0.841 233 V CB 1.604 33.600 31.823 0.289 0.000 0.991 233 V HN 0.782 nan 8.190 nan 0.000 0.437 234 T N 4.566 119.128 114.554 0.013 0.000 3.145 234 T HA 0.255 4.606 4.350 0.002 0.000 0.348 234 T C 0.046 174.779 174.700 0.055 0.000 1.299 234 T CA -0.162 61.950 62.100 0.020 0.000 1.037 234 T CB 0.505 69.368 68.868 -0.009 0.000 1.122 234 T HN 0.342 nan 8.240 nan 0.000 0.600 235 V N 4.506 124.469 119.914 0.082 0.000 2.370 235 V HA 0.096 4.217 4.120 0.002 0.000 0.257 235 V C 0.966 177.090 176.094 0.049 0.000 1.064 235 V CA -0.374 61.971 62.300 0.076 0.000 0.975 235 V CB -0.110 31.766 31.823 0.089 0.000 1.067 235 V HN 0.786 nan 8.190 nan 0.000 0.485 236 T N 4.761 119.338 114.554 0.037 0.000 2.751 236 T HA 0.373 4.724 4.350 0.002 0.000 0.279 236 T C 1.284 175.997 174.700 0.022 0.000 0.941 236 T CA 0.949 63.065 62.100 0.026 0.000 1.192 236 T CB 0.260 69.141 68.868 0.021 0.000 0.883 236 T HN 1.204 nan 8.240 nan 0.000 0.534 237 G N 3.050 111.863 108.800 0.021 0.000 2.194 237 G HA2 -0.160 3.801 3.960 0.002 0.000 0.236 237 G HA3 -0.160 3.801 3.960 0.002 0.000 0.236 237 G C 0.480 175.392 174.900 0.021 0.000 0.987 237 G CA -0.381 44.729 45.100 0.018 0.000 0.635 237 G HN 1.084 nan 8.290 nan 0.000 0.520 238 G N 1.916 110.733 108.800 0.029 0.000 2.741 238 G HA2 0.543 4.504 3.960 0.002 0.000 0.301 238 G HA3 0.543 4.504 3.960 0.002 0.000 0.301 238 G C 0.660 175.586 174.900 0.042 0.000 0.834 238 G CA 0.680 45.801 45.100 0.035 0.000 1.683 238 G HN 1.179 nan 8.290 nan 0.000 0.506 239 T N 0.147 114.721 114.554 0.032 0.000 2.704 239 T HA 0.299 4.650 4.350 0.002 0.000 0.271 239 T C 1.564 176.291 174.700 0.045 0.000 1.000 239 T CA 0.327 62.447 62.100 0.032 0.000 1.216 239 T CB 0.518 69.401 68.868 0.025 0.000 0.961 239 T HN 1.678 nan 8.240 nan 0.000 0.515 240 G N 2.871 111.699 108.800 0.047 0.000 2.249 240 G HA2 -0.254 3.707 3.960 0.002 0.000 0.273 240 G HA3 -0.254 3.707 3.960 0.002 0.000 0.273 240 G C 0.566 175.524 174.900 0.096 0.000 1.036 240 G CA -0.058 45.077 45.100 0.057 0.000 0.824 240 G HN 0.671 nan 8.290 nan 0.000 0.504 241 K N 0.131 120.602 120.400 0.118 0.000 2.514 241 K HA 0.215 4.536 4.320 0.002 0.000 0.207 241 K C -0.025 176.727 176.600 0.252 0.000 1.035 241 K CA -0.161 56.257 56.287 0.218 0.000 1.113 241 K CB 0.560 33.153 32.500 0.156 0.000 0.846 241 K HN 0.463 nan 8.250 nan 0.000 0.491 242 D N 0.262 120.734 120.400 0.121 0.000 2.232 242 D HA 0.569 5.210 4.640 0.002 0.000 0.242 242 D C 0.595 176.878 176.300 -0.027 0.000 1.093 242 D CA 0.342 54.376 54.000 0.057 0.000 0.845 242 D CB 1.502 42.319 40.800 0.028 0.000 1.124 242 D HN 0.248 nan 8.370 nan 0.000 0.467 243 G N 0.947 109.689 108.800 -0.096 0.000 2.347 243 G HA2 -0.004 3.957 3.960 0.002 0.000 0.224 243 G HA3 -0.004 3.957 3.960 0.002 0.000 0.224 243 G C -1.747 172.981 174.900 -0.287 0.000 1.318 243 G CA -0.889 44.124 45.100 -0.145 0.000 1.016 243 G HN 0.296 nan 8.290 nan 0.000 0.469 244 Y N -0.009 120.132 120.300 -0.263 0.000 2.387 244 Y HA 0.780 5.332 4.550 0.002 0.000 0.336 244 Y C -0.145 175.556 175.900 -0.331 0.000 1.067 244 Y CA -0.257 57.733 58.100 -0.184 0.000 1.114 244 Y CB 1.792 40.189 38.460 -0.105 0.000 1.208 244 Y HN 0.538 nan 8.280 nan 0.000 0.458 245 Y N 0.138 120.597 120.300 0.265 0.000 2.576 245 Y HA 0.302 4.854 4.550 0.002 0.000 0.346 245 Y C -0.160 175.928 175.900 0.313 0.000 1.018 245 Y CA -1.303 56.949 58.100 0.253 0.000 1.050 245 Y CB 1.862 40.454 38.460 0.220 0.000 1.280 245 Y HN 0.489 nan 8.280 nan 0.000 0.474 246 E N 1.689 122.162 120.200 0.455 0.000 2.301 246 E HA 0.515 4.866 4.350 0.002 0.000 0.275 246 E C -1.456 175.264 176.600 0.200 0.000 1.030 246 E CA -0.676 55.877 56.400 0.256 0.000 0.852 246 E CB 1.409 31.185 29.700 0.128 0.000 1.060 246 E HN 0.479 nan 8.360 nan 0.000 0.401 247 V N 0.982 120.968 119.914 0.119 0.000 2.540 247 V HA 0.534 4.655 4.120 0.002 0.000 0.302 247 V C -0.396 175.742 176.094 0.074 0.000 1.035 247 V CA -0.826 61.562 62.300 0.147 0.000 0.873 247 V CB 1.502 33.430 31.823 0.175 0.000 0.992 247 V HN 0.627 nan 8.190 nan 0.000 0.428 248 S N 3.654 119.387 115.700 0.053 0.000 2.565 248 S HA 0.728 5.199 4.470 0.002 0.000 0.274 248 S C -0.179 174.379 174.600 -0.069 0.000 1.309 248 S CA -0.655 57.549 58.200 0.007 0.000 1.043 248 S CB 1.514 64.721 63.200 0.011 0.000 0.939 248 S HN 0.959 nan 8.310 nan 0.000 0.504 249 V N 2.181 122.008 119.914 -0.145 0.000 2.448 249 V HA 0.261 4.382 4.120 0.002 0.000 0.295 249 V C 0.040 176.062 176.094 -0.119 0.000 1.025 249 V CA -0.766 61.381 62.300 -0.255 0.000 0.859 249 V CB 1.726 33.138 31.823 -0.685 0.000 0.988 249 V HN 0.983 nan 8.190 nan 0.000 0.431 250 D N 4.126 124.475 120.400 -0.084 0.000 2.498 250 D HA 0.080 4.721 4.640 0.002 0.000 0.229 250 D C 1.077 177.354 176.300 -0.039 0.000 1.188 250 D CA -0.341 53.633 54.000 -0.043 0.000 1.028 250 D CB 0.742 41.523 40.800 -0.031 0.000 1.087 250 D HN 0.353 nan 8.370 nan 0.000 0.510 251 K N 0.544 120.930 120.400 -0.022 0.000 2.259 251 K HA -0.173 4.148 4.320 0.002 0.000 0.206 251 K C 1.818 178.418 176.600 -0.000 0.000 1.044 251 K CA 1.475 57.762 56.287 0.000 0.000 0.931 251 K CB -0.201 32.319 32.500 0.034 0.000 0.726 251 K HN 0.344 nan 8.250 nan 0.000 0.467 252 T N 0.057 114.608 114.554 -0.004 0.000 2.951 252 T HA -0.091 4.261 4.350 0.002 0.000 0.268 252 T C 1.047 175.743 174.700 -0.007 0.000 1.073 252 T CA 1.534 63.632 62.100 -0.003 0.000 1.134 252 T CB -0.217 68.649 68.868 -0.002 0.000 0.884 252 T HN 0.556 nan 8.240 nan 0.000 0.479 253 N N -1.149 117.543 118.700 -0.014 0.000 2.028 253 N HA 0.272 5.014 4.740 0.002 0.000 0.230 253 N C 1.148 176.644 175.510 -0.022 0.000 1.354 253 N CA 0.637 53.678 53.050 -0.014 0.000 0.855 253 N CB 0.296 38.776 38.487 -0.012 0.000 1.111 253 N HN 0.277 nan 8.380 nan 0.000 0.480 254 G N 0.030 108.808 108.800 -0.037 0.000 2.238 254 G HA2 -0.261 3.700 3.960 0.002 0.000 0.217 254 G HA3 -0.261 3.700 3.960 0.002 0.000 0.217 254 G C -0.600 174.263 174.900 -0.062 0.000 0.996 254 G CA -0.101 44.965 45.100 -0.057 0.000 0.632 254 G HN 0.366 nan 8.290 nan 0.000 0.503 255 E N 0.703 120.879 120.200 -0.040 0.000 2.765 255 E HA 0.256 4.608 4.350 0.002 0.000 0.256 255 E C 0.286 176.864 176.600 -0.038 0.000 0.935 255 E CA 0.520 56.905 56.400 -0.026 0.000 0.954 255 E CB 1.001 30.692 29.700 -0.016 0.000 0.908 255 E HN 0.246 nan 8.360 nan 0.000 0.500 256 V N 3.598 123.509 119.914 -0.004 0.000 2.472 256 V HA 0.390 4.511 4.120 0.002 0.000 0.290 256 V C 0.318 176.471 176.094 0.099 0.000 1.037 256 V CA -0.507 61.804 62.300 0.018 0.000 0.908 256 V CB 1.628 33.464 31.823 0.022 0.000 0.985 256 V HN 0.847 nan 8.190 nan 0.000 0.454 257 T N 1.663 116.274 114.554 0.095 0.000 2.903 257 T HA 0.572 4.923 4.350 0.002 0.000 0.299 257 T C -0.752 174.002 174.700 0.090 0.000 1.093 257 T CA -0.820 61.323 62.100 0.071 0.000 1.002 257 T CB 1.569 70.438 68.868 0.001 0.000 1.127 257 T HN 0.398 nan 8.240 nan 0.000 0.488 258 L N 2.726 123.933 121.223 -0.028 0.000 2.698 258 L HA 0.465 4.806 4.340 0.002 0.000 0.272 258 L C 0.688 177.566 176.870 0.013 0.000 1.154 258 L CA 0.273 55.096 54.840 -0.029 0.000 0.964 258 L CB -1.058 40.865 42.059 -0.226 0.000 1.272 258 L HN 0.969 nan 8.230 nan 0.000 0.483 259 A N 4.272 127.137 122.820 0.074 0.000 2.440 259 A HA 0.495 4.817 4.320 0.002 0.000 0.251 259 A C 1.488 179.104 177.584 0.053 0.000 1.089 259 A CA 0.145 52.216 52.037 0.056 0.000 0.779 259 A CB -0.135 18.904 19.000 0.064 0.000 1.022 259 A HN 1.657 nan 8.150 nan 0.000 0.492 260 G N 1.481 110.301 108.800 0.034 0.000 2.216 260 G HA2 0.030 3.991 3.960 0.002 0.000 0.269 260 G HA3 0.030 3.991 3.960 0.002 0.000 0.269 260 G C 1.694 176.606 174.900 0.020 0.000 0.981 260 G CA 1.294 46.414 45.100 0.033 0.000 0.658 260 G HN 2.803 nan 8.290 nan 0.000 0.539 261 G N -0.728 108.070 108.800 -0.002 0.000 2.295 261 G HA2 0.178 4.140 3.960 0.002 0.000 0.287 261 G HA3 0.178 4.140 3.960 0.002 0.000 0.287 261 G C 0.595 175.483 174.900 -0.020 0.000 1.055 261 G CA 1.024 46.101 45.100 -0.038 0.000 0.922 261 G HN 2.279 nan 8.290 nan 0.000 0.503 262 A N 0.060 122.894 122.820 0.024 0.000 2.522 262 A HA 0.588 4.910 4.320 0.002 0.000 0.256 262 A C 1.696 179.297 177.584 0.027 0.000 1.086 262 A CA 1.310 53.406 52.037 0.098 0.000 0.763 262 A CB 0.140 19.306 19.000 0.277 0.000 1.024 262 A HN 1.506 nan 8.150 nan 0.000 0.502 263 T N 0.498 115.088 114.554 0.060 0.000 2.852 263 T HA 0.060 4.411 4.350 0.002 0.000 0.256 263 T C 0.933 175.732 174.700 0.165 0.000 1.038 263 T CA 1.192 63.314 62.100 0.035 0.000 1.141 263 T CB -0.177 68.710 68.868 0.032 0.000 0.869 263 T HN 0.446 nan 8.240 nan 0.000 0.439 264 S N 2.931 118.768 115.700 0.228 0.000 2.541 264 S HA 0.556 5.027 4.470 0.002 0.000 0.283 264 S C -2.597 172.190 174.600 0.311 0.000 1.196 264 S CA -1.197 57.155 58.200 0.253 0.000 1.062 264 S CB 1.293 64.569 63.200 0.127 0.000 1.009 264 S HN 0.244 nan 8.310 nan 0.000 0.502 265 P HA 0.083 nan 4.420 nan 0.000 0.267 265 P C -0.621 176.604 177.300 -0.125 0.000 1.200 265 P CA -0.185 62.719 63.100 -0.328 0.000 0.772 265 P CB 0.269 31.811 31.700 -0.263 0.000 0.855 266 L N 1.595 122.728 121.223 -0.150 0.000 2.490 266 L HA 0.058 4.400 4.340 0.002 0.000 0.274 266 L C 0.727 177.564 176.870 -0.054 0.000 1.201 266 L CA 0.194 55.003 54.840 -0.051 0.000 0.869 266 L CB -0.382 41.653 42.059 -0.040 0.000 1.123 266 L HN 0.353 nan 8.230 nan 0.000 0.484 267 T N 2.861 117.396 114.554 -0.032 0.000 2.761 267 T HA 0.297 4.648 4.350 0.002 0.000 0.287 267 T C 1.016 175.682 174.700 -0.057 0.000 0.931 267 T CA 0.797 62.876 62.100 -0.034 0.000 1.164 267 T CB 0.577 69.433 68.868 -0.020 0.000 0.876 267 T HN 1.034 nan 8.240 nan 0.000 0.534 268 G N 2.167 110.927 108.800 -0.066 0.000 2.307 268 G HA2 0.028 3.989 3.960 0.002 0.000 0.210 268 G HA3 0.028 3.989 3.960 0.002 0.000 0.210 268 G C 0.887 175.712 174.900 -0.124 0.000 1.005 268 G CA 0.283 45.327 45.100 -0.093 0.000 0.634 268 G HN 1.517 nan 8.290 nan 0.000 0.496 269 G N -0.269 108.462 108.800 -0.115 0.000 4.163 269 G HA2 -0.001 3.961 3.960 0.002 0.000 0.300 269 G HA3 -0.001 3.961 3.960 0.002 0.000 0.300 269 G C 0.175 174.904 174.900 -0.284 0.000 1.488 269 G CA 0.801 45.836 45.100 -0.108 0.000 1.052 269 G HN 1.835 nan 8.290 nan 0.000 0.687 270 L N 4.295 125.188 121.223 -0.550 0.000 2.305 270 L HA 0.706 5.048 4.340 0.002 0.000 0.284 270 L C -1.818 174.717 176.870 -0.558 0.000 1.013 270 L CA -2.175 52.200 54.840 -0.775 0.000 0.819 270 L CB 1.200 42.466 42.059 -1.322 0.000 1.227 270 L HN 0.458 nan 8.230 nan 0.000 0.417 271 P HA 0.138 nan 4.420 nan 0.000 0.271 271 P C 0.367 177.467 177.300 -0.333 0.000 1.220 271 P CA -0.117 62.728 63.100 -0.425 0.000 0.768 271 P CB 1.252 32.667 31.700 -0.474 0.000 0.848 272 A N 4.435 127.117 122.820 -0.231 0.000 1.915 272 A HA -0.258 4.063 4.320 0.002 0.000 0.220 272 A C 2.115 179.613 177.584 -0.144 0.000 1.198 272 A CA 2.905 54.839 52.037 -0.171 0.000 0.647 272 A CB -2.038 16.887 19.000 -0.125 0.000 0.825 272 A HN 0.669 nan 8.150 nan 0.000 0.456 273 T N -1.186 113.287 114.554 -0.135 0.000 2.760 273 T HA -0.004 4.347 4.350 0.002 0.000 0.269 273 T C 1.229 175.862 174.700 -0.112 0.000 1.047 273 T CA 1.114 63.148 62.100 -0.110 0.000 1.139 273 T CB -0.801 68.005 68.868 -0.103 0.000 0.855 273 T HN 1.011 nan 8.240 nan 0.000 0.471 274 A N 2.487 125.229 122.820 -0.129 0.000 3.030 274 A HA 0.403 4.725 4.320 0.002 0.000 0.273 274 A C 1.764 179.318 177.584 -0.050 0.000 1.841 274 A CA 0.257 52.249 52.037 -0.075 0.000 1.479 274 A CB -0.907 18.085 19.000 -0.014 0.000 1.048 274 A HN 0.637 nan 8.150 nan 0.000 0.612 275 T N -1.869 112.664 114.554 -0.036 0.000 3.031 275 T HA 0.036 4.387 4.350 0.002 0.000 0.254 275 T C 0.439 175.153 174.700 0.023 0.000 1.060 275 T CA 0.139 62.230 62.100 -0.015 0.000 1.135 275 T CB -0.104 68.751 68.868 -0.022 0.000 0.896 275 T HN 0.443 nan 8.240 nan 0.000 0.472 276 E N 3.339 123.571 120.200 0.053 0.000 2.037 276 E HA 0.133 4.484 4.350 0.002 0.000 0.253 276 E C -1.029 175.625 176.600 0.090 0.000 1.265 276 E CA 0.084 56.528 56.400 0.073 0.000 0.972 276 E CB -0.532 29.233 29.700 0.108 0.000 1.054 276 E HN 0.595 nan 8.360 nan 0.000 0.432 277 D N 1.507 121.946 120.400 0.065 0.000 2.367 277 D HA 0.039 4.680 4.640 0.002 0.000 0.255 277 D C 0.344 176.685 176.300 0.067 0.000 1.300 277 D CA -0.017 54.029 54.000 0.076 0.000 0.959 277 D CB 0.388 41.223 40.800 0.058 0.000 1.064 277 D HN 0.148 nan 8.370 nan 0.000 0.509 278 V N 0.325 120.295 119.914 0.094 0.000 2.863 278 V HA 0.366 4.487 4.120 0.002 0.000 0.307 278 V C 0.829 176.968 176.094 0.076 0.000 1.061 278 V CA -0.408 61.935 62.300 0.073 0.000 1.024 278 V CB 2.229 34.109 31.823 0.094 0.000 1.049 278 V HN 0.357 nan 8.190 nan 0.000 0.471 279 K N 1.125 121.554 120.400 0.048 0.000 2.436 279 K HA 0.341 4.662 4.320 0.002 0.000 0.198 279 K C -0.127 176.493 176.600 0.033 0.000 1.174 279 K CA 0.031 56.340 56.287 0.037 0.000 0.951 279 K CB 0.482 32.995 32.500 0.022 0.000 1.040 279 K HN 0.842 nan 8.250 nan 0.000 0.536 280 N N -0.241 118.476 118.700 0.028 0.000 2.265 280 N HA 0.233 4.974 4.740 0.002 0.000 0.300 280 N C -1.274 174.254 175.510 0.029 0.000 1.148 280 N CA -0.629 52.433 53.050 0.020 0.000 0.772 280 N CB 2.335 40.824 38.487 0.004 0.000 1.434 280 N HN -0.282 nan 8.380 nan 0.000 0.481 281 V N 2.003 121.940 119.914 0.039 0.000 2.599 281 V HA -0.003 4.118 4.120 0.002 0.000 0.300 281 V C 0.207 176.285 176.094 -0.027 0.000 1.034 281 V CA 0.099 62.445 62.300 0.076 0.000 1.115 281 V CB 0.338 32.208 31.823 0.078 0.000 0.934 281 V HN 0.505 nan 8.190 nan 0.000 0.485 282 Q N 2.820 122.511 119.800 -0.183 0.000 2.259 282 Q HA 0.520 4.862 4.340 0.002 0.000 0.246 282 Q C -0.340 175.601 176.000 -0.097 0.000 0.920 282 Q CA -0.189 55.380 55.803 -0.390 0.000 0.895 282 Q CB 2.014 29.951 28.738 -1.335 0.000 1.220 282 Q HN 0.557 nan 8.270 nan 0.000 0.439 283 V N 0.573 120.487 119.914 -0.001 0.000 2.769 283 V HA 0.684 4.805 4.120 0.002 0.000 0.312 283 V C -1.007 175.088 176.094 0.001 0.000 1.061 283 V CA -0.812 61.518 62.300 0.050 0.000 0.931 283 V CB 2.049 33.878 31.823 0.010 0.000 1.010 283 V HN 0.841 nan 8.190 nan 0.000 0.433 284 A N 4.398 127.181 122.820 -0.062 0.000 2.544 284 A HA 0.284 4.605 4.320 0.002 0.000 0.301 284 A C 1.110 178.573 177.584 -0.201 0.000 1.368 284 A CA -0.222 51.634 52.037 -0.301 0.000 1.045 284 A CB -0.670 18.221 19.000 -0.182 0.000 1.129 284 A HN 0.916 nan 8.150 nan 0.000 0.540 285 N N 2.474 121.048 118.700 -0.210 0.000 2.242 285 N HA -0.287 4.455 4.740 0.002 0.000 0.193 285 N C 1.856 177.311 175.510 -0.092 0.000 1.000 285 N CA 1.623 54.605 53.050 -0.114 0.000 0.885 285 N CB -0.186 38.248 38.487 -0.090 0.000 0.988 285 N HN 0.798 nan 8.380 nan 0.000 0.444 286 A N 1.050 123.799 122.820 -0.119 0.000 2.024 286 A HA -0.155 4.166 4.320 0.002 0.000 0.220 286 A C 1.514 179.068 177.584 -0.050 0.000 1.164 286 A CA 1.515 53.505 52.037 -0.077 0.000 0.643 286 A CB -0.200 18.749 19.000 -0.085 0.000 0.806 286 A HN 0.180 nan 8.150 nan 0.000 0.451 287 D N -0.432 119.937 120.400 -0.051 0.000 2.363 287 D HA 0.075 4.717 4.640 0.002 0.000 0.226 287 D C 0.513 176.797 176.300 -0.026 0.000 1.020 287 D CA 0.280 54.262 54.000 -0.030 0.000 0.892 287 D CB -0.315 40.473 40.800 -0.021 0.000 0.900 287 D HN 0.470 nan 8.370 nan 0.000 0.531 288 L N 1.037 122.242 121.223 -0.030 0.000 3.762 288 L HA -0.273 4.068 4.340 0.002 0.000 0.460 288 L C 1.402 178.257 176.870 -0.025 0.000 1.255 288 L CA -0.094 54.730 54.840 -0.026 0.000 0.783 288 L CB -2.336 39.709 42.059 -0.024 0.000 1.600 288 L HN 0.025 nan 8.230 nan 0.000 0.862 289 T N -1.389 113.152 114.554 -0.023 0.000 2.544 289 T HA -0.259 4.093 4.350 0.002 0.000 0.264 289 T C 1.569 176.256 174.700 -0.022 0.000 1.096 289 T CA 1.963 64.052 62.100 -0.018 0.000 1.181 289 T CB -0.054 68.805 68.868 -0.014 0.000 0.864 289 T HN 0.612 nan 8.240 nan 0.000 0.415 290 E N 1.151 121.338 120.200 -0.021 0.000 2.002 290 E HA -0.143 4.209 4.350 0.002 0.000 0.205 290 E C 2.683 179.262 176.600 -0.034 0.000 1.020 290 E CA 0.960 57.346 56.400 -0.023 0.000 0.856 290 E CB -0.507 29.183 29.700 -0.017 0.000 0.788 290 E HN 0.432 nan 8.360 nan 0.000 0.477 291 A N 1.626 124.424 122.820 -0.037 0.000 1.916 291 A HA -0.393 3.929 4.320 0.002 0.000 0.224 291 A C 2.019 179.556 177.584 -0.079 0.000 1.366 291 A CA 2.811 54.814 52.037 -0.057 0.000 0.692 291 A CB -0.877 18.097 19.000 -0.043 0.000 0.841 291 A HN 0.190 nan 8.150 nan 0.000 0.480 292 K N -0.878 119.487 120.400 -0.059 0.000 2.057 292 K HA -0.016 4.305 4.320 0.002 0.000 0.207 292 K C 2.401 178.968 176.600 -0.056 0.000 1.049 292 K CA 1.100 57.351 56.287 -0.059 0.000 0.931 292 K CB -0.383 32.094 32.500 -0.038 0.000 0.714 292 K HN 0.526 nan 8.250 nan 0.000 0.440 293 A N 1.755 124.548 122.820 -0.044 0.000 1.865 293 A HA -0.215 4.107 4.320 0.002 0.000 0.217 293 A C 2.430 179.987 177.584 -0.046 0.000 1.191 293 A CA 2.163 54.178 52.037 -0.036 0.000 0.623 293 A CB -0.988 17.996 19.000 -0.028 0.000 0.826 293 A HN 0.350 nan 8.150 nan 0.000 0.444 294 A N -0.259 122.527 122.820 -0.057 0.000 1.883 294 A HA -0.120 4.201 4.320 0.002 0.000 0.217 294 A C 2.192 179.722 177.584 -0.090 0.000 1.186 294 A CA 1.704 53.702 52.037 -0.066 0.000 0.624 294 A CB -0.761 18.194 19.000 -0.074 0.000 0.822 294 A HN 0.519 nan 8.150 nan 0.000 0.444 295 L N -0.764 120.381 121.223 -0.130 0.000 2.042 295 L HA -0.194 4.148 4.340 0.002 0.000 0.210 295 L C 2.787 179.610 176.870 -0.078 0.000 1.076 295 L CA 1.824 56.575 54.840 -0.150 0.000 0.749 295 L CB -1.240 40.711 42.059 -0.180 0.000 0.893 295 L HN 0.359 nan 8.230 nan 0.000 0.432 296 T N 0.083 114.603 114.554 -0.057 0.000 2.684 296 T HA -0.199 4.152 4.350 0.002 0.000 0.267 296 T C 2.101 176.785 174.700 -0.026 0.000 1.036 296 T CA 1.349 63.429 62.100 -0.034 0.000 1.148 296 T CB -0.354 68.497 68.868 -0.027 0.000 0.863 296 T HN 0.459 nan 8.240 nan 0.000 0.436 297 A N 1.735 124.538 122.820 -0.028 0.000 1.892 297 A HA -0.006 4.316 4.320 0.002 0.000 0.218 297 A C 2.562 180.140 177.584 -0.010 0.000 1.188 297 A CA 2.056 54.082 52.037 -0.017 0.000 0.631 297 A CB -1.150 17.840 19.000 -0.017 0.000 0.822 297 A HN 0.553 nan 8.150 nan 0.000 0.447 298 A N -1.995 120.815 122.820 -0.015 0.000 2.209 298 A HA 0.383 4.705 4.320 0.002 0.000 0.212 298 A C 1.811 179.397 177.584 0.004 0.000 1.158 298 A CA 1.306 53.343 52.037 -0.000 0.000 0.742 298 A CB -1.073 17.927 19.000 0.001 0.000 0.790 298 A HN 2.106 nan 8.150 nan 0.000 0.472 299 G N -1.342 107.455 108.800 -0.005 0.000 2.149 299 G HA2 -0.168 3.793 3.960 0.002 0.000 0.235 299 G HA3 -0.168 3.793 3.960 0.002 0.000 0.235 299 G C 0.037 174.939 174.900 0.003 0.000 1.018 299 G CA 0.063 45.163 45.100 -0.000 0.000 0.728 299 G HN 0.756 nan 8.290 nan 0.000 0.508 300 V N 1.019 120.931 119.914 -0.004 0.000 2.470 300 V HA 0.340 4.461 4.120 0.002 0.000 0.276 300 V C 1.654 177.747 176.094 -0.003 0.000 1.040 300 V CA 1.011 63.314 62.300 0.005 0.000 1.008 300 V CB 1.100 32.912 31.823 -0.017 0.000 0.990 300 V HN 0.424 nan 8.190 nan 0.000 0.477 301 T N 3.386 117.943 114.554 0.005 0.000 2.976 301 T HA 0.089 4.440 4.350 0.002 0.000 0.257 301 T C 1.244 175.944 174.700 -0.000 0.000 1.051 301 T CA 0.687 62.787 62.100 -0.000 0.000 1.141 301 T CB -0.002 68.866 68.868 0.001 0.000 0.881 301 T HN 0.811 nan 8.240 nan 0.000 0.461 302 G N 2.403 111.207 108.800 0.006 0.000 2.353 302 G HA2 0.289 4.250 3.960 0.002 0.000 0.239 302 G HA3 0.289 4.250 3.960 0.002 0.000 0.239 302 G C 0.019 174.921 174.900 0.003 0.000 1.295 302 G CA -0.248 44.855 45.100 0.005 0.000 0.884 302 G HN 0.229 nan 8.290 nan 0.000 0.537 303 T N 1.122 115.675 114.554 -0.001 0.000 2.903 303 T HA 0.435 4.786 4.350 0.002 0.000 0.314 303 T C 0.777 175.480 174.700 0.004 0.000 1.078 303 T CA 0.640 62.739 62.100 -0.002 0.000 1.114 303 T CB 1.163 70.030 68.868 -0.002 0.000 0.987 303 T HN 0.885 nan 8.240 nan 0.000 0.548 304 A N 2.119 124.940 122.820 0.002 0.000 2.320 304 A HA 0.788 5.110 4.320 0.002 0.000 0.334 304 A C 0.002 177.597 177.584 0.018 0.000 1.147 304 A CA -0.730 51.315 52.037 0.014 0.000 0.820 304 A CB 0.972 19.970 19.000 -0.004 0.000 1.218 304 A HN 0.919 nan 8.150 nan 0.000 0.482 305 S N -0.436 115.287 115.700 0.037 0.000 2.556 305 S HA 0.599 5.070 4.470 0.002 0.000 0.271 305 S C -1.015 173.620 174.600 0.059 0.000 1.135 305 S CA -0.718 57.505 58.200 0.038 0.000 0.858 305 S CB 1.152 64.373 63.200 0.035 0.000 1.114 305 S HN 0.792 nan 8.310 nan 0.000 0.468 306 V N 2.342 122.283 119.914 0.044 0.000 2.406 306 V HA 0.614 4.735 4.120 0.002 0.000 0.272 306 V C 0.153 176.278 176.094 0.051 0.000 1.043 306 V CA -0.368 61.961 62.300 0.049 0.000 0.915 306 V CB 0.501 32.341 31.823 0.027 0.000 0.988 306 V HN 0.948 nan 8.190 nan 0.000 0.466 307 V N 2.241 122.196 119.914 0.068 0.000 2.962 307 V HA 0.704 4.826 4.120 0.002 0.000 0.313 307 V C -0.558 175.544 176.094 0.013 0.000 1.099 307 V CA -1.120 61.209 62.300 0.048 0.000 0.971 307 V CB 2.148 34.024 31.823 0.088 0.000 1.028 307 V HN 0.684 nan 8.190 nan 0.000 0.430 308 K N 3.882 124.267 120.400 -0.024 0.000 2.183 308 K HA 0.485 4.806 4.320 0.002 0.000 0.274 308 K C -0.646 175.877 176.600 -0.128 0.000 1.009 308 K CA -0.631 55.624 56.287 -0.052 0.000 0.888 308 K CB 1.470 33.945 32.500 -0.042 0.000 1.078 308 K HN 0.793 nan 8.250 nan 0.000 0.459 309 M N 1.471 120.967 119.600 -0.173 0.000 2.247 309 M HA 0.243 4.725 4.480 0.002 0.000 0.326 309 M C -0.257 175.788 176.300 -0.426 0.000 1.134 309 M CA -0.274 54.801 55.300 -0.376 0.000 1.136 309 M CB 0.782 33.149 32.600 -0.388 0.000 1.454 309 M HN 0.414 nan 8.290 nan 0.000 0.467 310 S N 1.612 116.901 115.700 -0.685 0.000 2.689 310 S HA 0.555 5.027 4.470 0.002 0.000 0.274 310 S C -1.610 172.577 174.600 -0.687 0.000 1.176 310 S CA -0.718 57.182 58.200 -0.500 0.000 1.014 310 S CB 0.743 63.785 63.200 -0.262 0.000 1.071 310 S HN 0.447 nan 8.310 nan 0.000 0.478 311 Y N 1.264 121.462 120.300 -0.170 0.000 2.331 311 Y HA 0.541 5.092 4.550 0.002 0.000 0.338 311 Y C 0.855 176.716 175.900 -0.064 0.000 0.992 311 Y CA -0.686 57.301 58.100 -0.188 0.000 1.121 311 Y CB 1.419 39.584 38.460 -0.492 0.000 1.184 311 Y HN 0.390 nan 8.280 nan 0.000 0.469 312 T N 3.207 117.878 114.554 0.195 0.000 2.859 312 T HA 0.400 4.751 4.350 0.002 0.000 0.281 312 T C -0.844 174.060 174.700 0.340 0.000 1.005 312 T CA -0.951 61.271 62.100 0.202 0.000 1.025 312 T CB 0.879 69.807 68.868 0.101 0.000 0.977 312 T HN 0.611 nan 8.240 nan 0.000 0.458 313 D N 0.712 121.264 120.400 0.254 0.000 2.374 313 D HA 0.328 4.969 4.640 0.002 0.000 0.239 313 D C 0.823 177.151 176.300 0.046 0.000 0.991 313 D CA -1.017 53.065 54.000 0.136 0.000 0.960 313 D CB 0.469 41.353 40.800 0.141 0.000 1.284 313 D HN 0.102 nan 8.370 nan 0.000 0.512 314 N N 0.179 118.870 118.700 -0.015 0.000 2.389 314 N HA -0.203 4.539 4.740 0.002 0.000 0.194 314 N C -0.148 175.364 175.510 0.002 0.000 1.008 314 N CA 0.997 54.038 53.050 -0.014 0.000 0.898 314 N CB -0.515 37.950 38.487 -0.038 0.000 0.957 314 N HN 0.491 nan 8.380 nan 0.000 0.447 315 N N -0.952 117.757 118.700 0.015 0.000 2.275 315 N HA 0.261 5.002 4.740 0.002 0.000 0.236 315 N C 0.944 176.471 175.510 0.027 0.000 1.154 315 N CA 0.422 53.483 53.050 0.018 0.000 0.866 315 N CB 0.827 39.325 38.487 0.018 0.000 1.093 315 N HN 0.134 nan 8.380 nan 0.000 0.515 316 G N 0.839 109.660 108.800 0.034 0.000 2.196 316 G HA2 -0.405 3.556 3.960 0.002 0.000 0.268 316 G HA3 -0.405 3.556 3.960 0.002 0.000 0.268 316 G C 0.274 175.199 174.900 0.042 0.000 0.975 316 G CA 0.477 45.598 45.100 0.035 0.000 0.648 316 G HN 0.452 nan 8.290 nan 0.000 0.538 317 K N 1.450 121.883 120.400 0.055 0.000 2.350 317 K HA 0.448 4.770 4.320 0.002 0.000 0.279 317 K C 0.281 176.926 176.600 0.074 0.000 1.027 317 K CA 0.551 56.873 56.287 0.059 0.000 0.969 317 K CB 0.239 32.779 32.500 0.065 0.000 0.954 317 K HN 0.291 nan 8.250 nan 0.000 0.474 318 T N 3.425 118.007 114.554 0.047 0.000 2.833 318 T HA 0.380 4.731 4.350 0.002 0.000 0.297 318 T C 0.246 174.955 174.700 0.015 0.000 1.015 318 T CA -0.957 61.162 62.100 0.032 0.000 0.963 318 T CB 0.063 68.933 68.868 0.004 0.000 0.955 318 T HN 0.547 nan 8.240 nan 0.000 0.449 319 I N 0.217 120.797 120.570 0.016 0.000 2.331 319 I HA 0.537 4.709 4.170 0.002 0.000 0.292 319 I C -0.606 175.512 176.117 0.001 0.000 0.998 319 I CA -0.851 60.453 61.300 0.005 0.000 1.267 319 I CB 1.077 39.072 38.000 -0.007 0.000 1.386 319 I HN 0.435 nan 8.210 nan 0.000 0.476 320 D N 4.951 125.344 120.400 -0.012 0.000 2.339 320 D HA 0.437 5.079 4.640 0.002 0.000 0.245 320 D C 0.264 176.570 176.300 0.011 0.000 1.115 320 D CA 0.150 54.133 54.000 -0.030 0.000 0.917 320 D CB 2.174 42.956 40.800 -0.029 0.000 1.192 320 D HN 0.886 nan 8.370 nan 0.000 0.428 321 G N -0.432 108.368 108.800 0.001 0.000 3.251 321 G HA2 0.568 4.529 3.960 0.002 0.000 0.248 321 G HA3 0.568 4.529 3.960 0.002 0.000 0.248 321 G C 0.128 175.042 174.900 0.022 0.000 1.320 321 G CA -0.440 44.695 45.100 0.059 0.000 0.982 321 G HN 0.454 nan 8.290 nan 0.000 0.575 322 G N -1.379 107.445 108.800 0.040 0.000 2.514 322 G HA2 0.465 4.427 3.960 0.002 0.000 0.245 322 G HA3 0.465 4.427 3.960 0.002 0.000 0.245 322 G C -0.066 174.845 174.900 0.020 0.000 1.488 322 G CA -0.714 44.403 45.100 0.027 0.000 1.063 322 G HN 0.521 nan 8.290 nan 0.000 0.557 323 L N -0.076 121.166 121.223 0.031 0.000 2.379 323 L HA 0.619 4.961 4.340 0.002 0.000 0.269 323 L C 0.276 177.186 176.870 0.066 0.000 1.084 323 L CA -0.631 54.232 54.840 0.038 0.000 0.802 323 L CB 1.653 43.735 42.059 0.038 0.000 1.175 323 L HN 0.575 nan 8.230 nan 0.000 0.448 324 A N 1.929 124.801 122.820 0.087 0.000 2.465 324 A HA 0.543 4.865 4.320 0.002 0.000 0.292 324 A C -0.999 176.703 177.584 0.197 0.000 1.041 324 A CA -0.444 51.685 52.037 0.154 0.000 0.718 324 A CB 1.485 20.575 19.000 0.151 0.000 1.266 324 A HN 0.321 nan 8.150 nan 0.000 0.403 325 V N 3.594 123.649 119.914 0.235 0.000 2.370 325 V HA 0.141 4.263 4.120 0.002 0.000 0.257 325 V C 0.720 176.997 176.094 0.305 0.000 1.064 325 V CA 0.023 62.455 62.300 0.220 0.000 0.975 325 V CB 0.299 32.217 31.823 0.158 0.000 1.067 325 V HN 0.818 nan 8.190 nan 0.000 0.485 326 K N 4.157 124.680 120.400 0.205 0.000 2.218 326 K HA 0.525 4.847 4.320 0.002 0.000 0.276 326 K C -1.049 175.578 176.600 0.045 0.000 1.022 326 K CA -0.353 55.981 56.287 0.079 0.000 0.946 326 K CB 1.251 33.808 32.500 0.096 0.000 1.000 326 K HN 0.440 nan 8.250 nan 0.000 0.468 327 V N 4.760 124.657 119.914 -0.029 0.000 2.501 327 V HA 0.269 4.390 4.120 0.002 0.000 0.277 327 V C 0.746 176.798 176.094 -0.070 0.000 1.004 327 V CA 0.150 62.462 62.300 0.020 0.000 0.862 327 V CB 0.601 32.524 31.823 0.166 0.000 1.035 327 V HN 1.205 nan 8.190 nan 0.000 0.448 328 G N 4.148 112.906 108.800 -0.069 0.000 5.059 328 G HA2 -0.317 3.644 3.960 0.002 0.000 0.336 328 G HA3 -0.317 3.644 3.960 0.002 0.000 0.336 328 G C 0.579 175.390 174.900 -0.148 0.000 1.364 328 G CA 1.121 46.173 45.100 -0.079 0.000 1.020 328 G HN 0.574 nan 8.290 nan 0.000 0.807 329 D N 0.973 121.245 120.400 -0.213 0.000 2.449 329 D HA 0.164 4.806 4.640 0.002 0.000 0.255 329 D C -0.356 175.599 176.300 -0.575 0.000 1.121 329 D CA 0.098 53.909 54.000 -0.315 0.000 0.830 329 D CB 0.442 41.149 40.800 -0.154 0.000 1.280 329 D HN 0.424 nan 8.370 nan 0.000 0.522 330 D N 0.670 120.799 120.400 -0.450 0.000 2.345 330 D HA 0.144 4.785 4.640 0.002 0.000 0.247 330 D C -0.324 175.569 176.300 -0.678 0.000 1.108 330 D CA 0.292 53.993 54.000 -0.498 0.000 0.894 330 D CB 0.736 41.316 40.800 -0.367 0.000 1.203 330 D HN 0.075 nan 8.370 nan 0.000 0.430 331 Y N 0.854 120.986 120.300 -0.281 0.000 2.341 331 Y HA 0.322 4.874 4.550 0.002 0.000 0.338 331 Y C -0.418 175.289 175.900 -0.322 0.000 0.965 331 Y CA -1.012 56.977 58.100 -0.183 0.000 1.108 331 Y CB 1.078 39.503 38.460 -0.059 0.000 1.180 331 Y HN 0.220 nan 8.280 nan 0.000 0.458 332 Y N 0.570 120.970 120.300 0.168 0.000 2.387 332 Y HA 0.372 4.923 4.550 0.002 0.000 0.336 332 Y C 0.246 176.212 175.900 0.109 0.000 1.067 332 Y CA -1.407 56.760 58.100 0.111 0.000 1.114 332 Y CB 1.753 40.254 38.460 0.069 0.000 1.208 332 Y HN 0.535 nan 8.280 nan 0.000 0.458 333 S N 1.621 117.459 115.700 0.229 0.000 2.405 333 S HA 0.740 5.212 4.470 0.002 0.000 0.291 333 S C -0.078 174.604 174.600 0.138 0.000 1.137 333 S CA -0.672 57.620 58.200 0.153 0.000 1.061 333 S CB 0.139 63.406 63.200 0.111 0.000 1.001 333 S HN 0.782 nan 8.310 nan 0.000 0.507 334 A N 3.779 126.669 122.820 0.118 0.000 2.282 334 A HA 0.939 5.260 4.320 0.002 0.000 0.324 334 A C 0.160 177.781 177.584 0.061 0.000 1.119 334 A CA -0.864 51.224 52.037 0.085 0.000 0.880 334 A CB 1.198 20.245 19.000 0.078 0.000 1.294 334 A HN 0.775 nan 8.150 nan 0.000 0.493 335 T N 0.408 114.989 114.554 0.045 0.000 2.900 335 T HA 0.436 4.787 4.350 0.002 0.000 0.303 335 T C -0.912 173.804 174.700 0.027 0.000 1.142 335 T CA -0.526 61.595 62.100 0.035 0.000 1.007 335 T CB 1.586 70.474 68.868 0.033 0.000 1.156 335 T HN 0.665 nan 8.240 nan 0.000 0.490 336 Q N 1.493 121.307 119.800 0.022 0.000 2.241 336 Q HA 0.359 4.700 4.340 0.002 0.000 0.254 336 Q C -0.543 175.467 176.000 0.016 0.000 0.917 336 Q CA -0.392 55.421 55.803 0.018 0.000 0.919 336 Q CB 0.812 29.560 28.738 0.016 0.000 1.237 336 Q HN 0.624 nan 8.270 nan 0.000 0.434 337 N N 1.203 119.912 118.700 0.014 0.000 2.476 337 N HA 0.039 4.781 4.740 0.002 0.000 0.275 337 N C 0.548 176.067 175.510 0.015 0.000 1.190 337 N CA -0.672 52.386 53.050 0.014 0.000 0.977 337 N CB 0.947 39.440 38.487 0.011 0.000 1.200 337 N HN 0.507 nan 8.380 nan 0.000 0.515 338 K N 0.689 121.098 120.400 0.014 0.000 2.090 338 K HA -0.310 4.011 4.320 0.002 0.000 0.218 338 K C 0.890 177.502 176.600 0.019 0.000 1.055 338 K CA 2.318 58.614 56.287 0.015 0.000 0.941 338 K CB -0.691 31.816 32.500 0.013 0.000 0.722 338 K HN 0.673 nan 8.250 nan 0.000 0.458 339 D N -1.983 118.429 120.400 0.020 0.000 2.333 339 D HA 0.114 4.755 4.640 0.002 0.000 0.208 339 D C 1.386 177.708 176.300 0.036 0.000 0.984 339 D CA 0.912 54.929 54.000 0.028 0.000 0.873 339 D CB 0.219 41.034 40.800 0.025 0.000 0.935 339 D HN 0.502 nan 8.370 nan 0.000 0.521 340 G N -0.201 108.614 108.800 0.026 0.000 2.551 340 G HA2 -0.167 3.795 3.960 0.002 0.000 0.186 340 G HA3 -0.167 3.795 3.960 0.002 0.000 0.186 340 G C 0.346 175.250 174.900 0.008 0.000 1.002 340 G CA 0.110 45.223 45.100 0.023 0.000 0.723 340 G HN 0.630 nan 8.290 nan 0.000 0.481 341 S N 0.066 115.769 115.700 0.006 0.000 2.576 341 S HA 0.560 5.032 4.470 0.002 0.000 0.272 341 S C 0.250 174.851 174.600 0.001 0.000 1.352 341 S CA 0.162 58.360 58.200 -0.003 0.000 1.021 341 S CB 1.896 65.095 63.200 -0.003 0.000 0.887 341 S HN 1.139 nan 8.310 nan 0.000 0.542 342 I N 1.649 122.218 120.570 -0.002 0.000 2.410 342 I HA 0.418 4.589 4.170 0.002 0.000 0.286 342 I C -0.880 175.240 176.117 0.005 0.000 1.009 342 I CA -0.431 60.872 61.300 0.005 0.000 1.111 342 I CB 1.409 39.413 38.000 0.006 0.000 1.262 342 I HN 0.893 nan 8.210 nan 0.000 0.443 343 S N 7.409 123.116 115.700 0.011 0.000 2.500 343 S HA 0.610 5.082 4.470 0.002 0.000 0.301 343 S C -0.333 174.280 174.600 0.022 0.000 1.092 343 S CA -0.879 57.326 58.200 0.010 0.000 1.030 343 S CB 1.817 65.023 63.200 0.010 0.000 1.031 343 S HN 0.517 nan 8.310 nan 0.000 0.483 344 I N 2.647 123.227 120.570 0.016 0.000 2.696 344 I HA 0.122 4.293 4.170 0.002 0.000 0.284 344 I C 0.525 176.672 176.117 0.049 0.000 1.129 344 I CA -0.497 60.826 61.300 0.038 0.000 1.410 344 I CB 0.301 38.306 38.000 0.007 0.000 1.399 344 I HN 0.612 nan 8.210 nan 0.000 0.579 345 N N 3.713 122.457 118.700 0.073 0.000 2.525 345 N HA 0.270 5.011 4.740 0.002 0.000 0.271 345 N C -0.351 175.209 175.510 0.083 0.000 1.194 345 N CA 0.059 53.152 53.050 0.071 0.000 0.964 345 N CB 1.473 40.005 38.487 0.074 0.000 1.126 345 N HN 0.637 nan 8.380 nan 0.000 0.452 346 T N -3.091 111.509 114.554 0.078 0.000 2.916 346 T HA 0.370 4.721 4.350 0.002 0.000 0.292 346 T C 1.311 176.077 174.700 0.111 0.000 1.055 346 T CA -0.745 61.412 62.100 0.095 0.000 1.009 346 T CB 1.424 70.337 68.868 0.075 0.000 1.118 346 T HN 0.478 nan 8.240 nan 0.000 0.497 347 T N -1.698 112.949 114.554 0.155 0.000 2.852 347 T HA 0.129 4.480 4.350 0.002 0.000 0.256 347 T C 0.883 175.695 174.700 0.186 0.000 1.038 347 T CA 0.530 62.741 62.100 0.186 0.000 1.141 347 T CB -0.646 68.377 68.868 0.259 0.000 0.869 347 T HN 0.801 nan 8.240 nan 0.000 0.439 348 K N 1.166 121.677 120.400 0.185 0.000 3.239 348 K HA -0.154 4.168 4.320 0.002 0.000 0.270 348 K C -0.122 176.551 176.600 0.122 0.000 1.083 348 K CA 0.516 56.858 56.287 0.091 0.000 0.782 348 K CB -2.506 30.028 32.500 0.056 0.000 1.290 348 K HN 0.867 nan 8.250 nan 0.000 0.474 349 Y N -2.355 118.016 120.300 0.119 0.000 2.330 349 Y HA 0.645 5.196 4.550 0.002 0.000 0.387 349 Y C 0.553 176.531 175.900 0.129 0.000 1.365 349 Y CA -0.205 57.988 58.100 0.156 0.000 1.828 349 Y CB 0.619 39.271 38.460 0.320 0.000 1.696 349 Y HN 0.016 nan 8.280 nan 0.000 0.616 350 T N 1.677 116.392 114.554 0.268 0.000 2.892 350 T HA 0.616 4.967 4.350 0.002 0.000 0.311 350 T C -0.776 174.067 174.700 0.237 0.000 1.033 350 T CA -0.077 62.074 62.100 0.086 0.000 0.991 350 T CB 0.167 69.060 68.868 0.041 0.000 0.981 350 T HN 1.271 nan 8.240 nan 0.000 0.457 351 A N 2.650 125.535 122.820 0.109 0.000 2.507 351 A HA -0.072 4.249 4.320 0.002 0.000 0.684 351 A C 0.620 178.481 177.584 0.461 0.000 0.218 351 A CA 0.617 52.778 52.037 0.206 0.000 0.164 351 A CB -0.833 18.247 19.000 0.133 0.000 3.954 351 A HN 0.884 nan 8.150 nan 0.000 0.547 352 D N -0.886 119.689 120.400 0.292 0.000 2.331 352 D HA 0.190 4.831 4.640 0.002 0.000 0.300 352 D C 0.169 176.545 176.300 0.127 0.000 1.090 352 D CA 0.942 55.053 54.000 0.184 0.000 0.905 352 D CB 0.615 41.465 40.800 0.083 0.000 1.600 352 D HN 0.492 nan 8.370 nan 0.000 0.511 353 D N 0.158 120.621 120.400 0.105 0.000 3.404 353 D HA 0.460 5.101 4.640 0.002 0.000 0.329 353 D C 0.093 176.429 176.300 0.060 0.000 1.421 353 D CA 0.322 54.366 54.000 0.073 0.000 0.742 353 D CB 0.841 41.672 40.800 0.052 0.000 1.290 353 D HN 0.381 nan 8.370 nan 0.000 0.600 354 G N 1.616 110.456 108.800 0.067 0.000 2.662 354 G HA2 0.165 4.126 3.960 0.002 0.000 0.686 354 G HA3 0.165 4.126 3.960 0.002 0.000 0.686 354 G C 0.132 175.053 174.900 0.036 0.000 1.271 354 G CA -0.150 44.977 45.100 0.045 0.000 0.816 354 G HN 0.862 nan 8.290 nan 0.000 0.608 355 T N -3.078 111.486 114.554 0.017 0.000 0.541 355 T HA 0.167 4.518 4.350 0.002 0.000 0.774 355 T C 0.406 175.091 174.700 -0.026 0.000 0.992 355 T CA 1.091 63.189 62.100 -0.003 0.000 4.077 355 T CB -0.986 67.879 68.868 -0.005 0.000 2.303 355 T HN 2.484 nan 8.240 nan 0.000 0.398 356 S N 1.365 117.029 115.700 -0.060 0.000 2.537 356 S HA 0.623 5.095 4.470 0.002 0.000 0.275 356 S C -0.199 174.290 174.600 -0.185 0.000 1.272 356 S CA -0.678 57.441 58.200 -0.135 0.000 1.050 356 S CB 0.384 63.513 63.200 -0.118 0.000 0.961 356 S HN 0.789 nan 8.310 nan 0.000 0.496 357 K N 1.540 121.712 120.400 -0.380 0.000 2.409 357 K HA 0.713 5.034 4.320 0.002 0.000 0.252 357 K C -1.205 175.114 176.600 -0.468 0.000 1.036 357 K CA -0.743 55.357 56.287 -0.312 0.000 0.871 357 K CB 2.056 34.488 32.500 -0.113 0.000 1.374 357 K HN 0.485 nan 8.250 nan 0.000 0.459 358 T N 0.242 114.721 114.554 -0.124 0.000 2.993 358 T HA 0.724 5.075 4.350 0.002 0.000 0.312 358 T C -1.509 173.288 174.700 0.162 0.000 1.115 358 T CA -0.753 61.361 62.100 0.023 0.000 1.027 358 T CB 1.720 70.586 68.868 -0.003 0.000 1.116 358 T HN 0.639 nan 8.240 nan 0.000 0.464 359 A N 2.592 125.565 122.820 0.256 0.000 2.387 359 A HA 0.957 5.279 4.320 0.002 0.000 0.303 359 A C -0.631 177.045 177.584 0.153 0.000 1.145 359 A CA -0.792 51.360 52.037 0.191 0.000 0.801 359 A CB 0.902 20.024 19.000 0.203 0.000 1.342 359 A HN 0.783 nan 8.150 nan 0.000 0.440 360 L N 0.428 121.730 121.223 0.131 0.000 2.469 360 L HA 0.362 4.704 4.340 0.002 0.000 0.253 360 L C -0.375 176.603 176.870 0.180 0.000 1.143 360 L CA -0.872 54.050 54.840 0.137 0.000 0.804 360 L CB 0.441 42.564 42.059 0.106 0.000 1.214 360 L HN 0.608 nan 8.230 nan 0.000 0.476 361 N N 1.082 119.901 118.700 0.198 0.000 2.483 361 N HA 0.276 5.017 4.740 0.002 0.000 0.267 361 N C -0.855 174.773 175.510 0.197 0.000 0.998 361 N CA -0.496 52.657 53.050 0.173 0.000 0.918 361 N CB 1.989 40.555 38.487 0.131 0.000 1.215 361 N HN 0.452 nan 8.380 nan 0.000 0.500 362 K N 2.002 122.474 120.400 0.120 0.000 2.098 362 K HA 0.471 4.792 4.320 0.002 0.000 0.244 362 K C -0.608 176.002 176.600 0.016 0.000 1.014 362 K CA -0.461 55.813 56.287 -0.021 0.000 0.917 362 K CB 0.873 33.282 32.500 -0.151 0.000 1.072 362 K HN 0.374 nan 8.250 nan 0.000 0.477 363 L N 1.365 122.595 121.223 0.012 0.000 2.317 363 L HA 0.510 4.851 4.340 0.002 0.000 0.281 363 L C 0.558 177.460 176.870 0.053 0.000 1.024 363 L CA -0.190 54.683 54.840 0.056 0.000 0.810 363 L CB 1.694 43.820 42.059 0.111 0.000 1.240 363 L HN 1.064 nan 8.230 nan 0.000 0.427 364 G N 0.958 109.780 108.800 0.036 0.000 2.609 364 G HA2 0.483 4.444 3.960 0.002 0.000 0.082 364 G HA3 0.483 4.444 3.960 0.002 0.000 0.082 364 G C -0.212 174.700 174.900 0.019 0.000 1.075 364 G CA 0.355 45.478 45.100 0.038 0.000 1.172 364 G HN 1.081 nan 8.290 nan 0.000 0.532 365 G N -0.987 107.822 108.800 0.015 0.000 2.782 365 G HA2 0.316 4.278 3.960 0.002 0.000 0.228 365 G HA3 0.316 4.278 3.960 0.002 0.000 0.228 365 G C 1.215 176.123 174.900 0.014 0.000 1.372 365 G CA 1.190 46.296 45.100 0.010 0.000 0.862 365 G HN 2.182 nan 8.290 nan 0.000 0.547 366 A N -0.746 122.079 122.820 0.009 0.000 2.125 366 A HA 0.143 4.464 4.320 0.002 0.000 0.219 366 A C 1.899 179.490 177.584 0.011 0.000 1.156 366 A CA 2.619 54.659 52.037 0.005 0.000 0.671 366 A CB -0.478 18.520 19.000 -0.003 0.000 0.794 366 A HN 1.395 nan 8.150 nan 0.000 0.459 367 D N -4.411 116.007 120.400 0.031 0.000 2.422 367 D HA 0.343 4.984 4.640 0.002 0.000 0.218 367 D C 1.221 177.612 176.300 0.152 0.000 1.047 367 D CA 1.099 55.151 54.000 0.087 0.000 0.885 367 D CB -0.197 40.678 40.800 0.124 0.000 1.035 367 D HN 0.644 nan 8.370 nan 0.000 0.502 368 G N 0.935 109.773 108.800 0.064 0.000 2.253 368 G HA2 -0.266 3.695 3.960 0.002 0.000 0.209 368 G HA3 -0.266 3.695 3.960 0.002 0.000 0.209 368 G C 0.827 175.707 174.900 -0.033 0.000 0.997 368 G CA 0.220 45.367 45.100 0.078 0.000 0.640 368 G HN 0.563 nan 8.290 nan 0.000 0.496 369 K N 0.324 120.592 120.400 -0.220 0.000 2.483 369 K HA 0.355 4.677 4.320 0.002 0.000 0.206 369 K C 0.128 176.644 176.600 -0.140 0.000 1.086 369 K CA 0.229 56.328 56.287 -0.313 0.000 1.052 369 K CB 0.545 32.553 32.500 -0.820 0.000 0.904 369 K HN 0.149 nan 8.250 nan 0.000 0.557 370 T N 2.826 117.338 114.554 -0.071 0.000 2.888 370 T HA 0.038 4.389 4.350 0.002 0.000 0.301 370 T C -0.329 174.369 174.700 -0.002 0.000 1.001 370 T CA 0.081 62.163 62.100 -0.030 0.000 1.147 370 T CB 0.922 69.784 68.868 -0.010 0.000 0.931 370 T HN 0.171 nan 8.240 nan 0.000 0.541 371 E N 2.228 122.435 120.200 0.011 0.000 2.166 371 E HA 0.312 4.663 4.350 0.002 0.000 0.279 371 E C 0.207 176.834 176.600 0.045 0.000 1.095 371 E CA -0.520 55.902 56.400 0.035 0.000 0.888 371 E CB 0.537 30.264 29.700 0.046 0.000 1.041 371 E HN 0.483 nan 8.360 nan 0.000 0.414 372 V N 1.010 120.950 119.914 0.043 0.000 2.630 372 V HA 0.683 4.804 4.120 0.002 0.000 0.305 372 V C -0.251 175.879 176.094 0.061 0.000 1.046 372 V CA -0.800 61.526 62.300 0.044 0.000 0.934 372 V CB 1.783 33.615 31.823 0.015 0.000 1.003 372 V HN 0.370 nan 8.190 nan 0.000 0.451 373 V N 2.810 122.768 119.914 0.073 0.000 2.876 373 V HA 0.730 4.852 4.120 0.002 0.000 0.312 373 V C -0.189 175.930 176.094 0.041 0.000 1.085 373 V CA 0.091 62.443 62.300 0.087 0.000 0.945 373 V CB 2.515 34.412 31.823 0.123 0.000 1.017 373 V HN 1.321 nan 8.190 nan 0.000 0.428 374 S N 6.832 122.550 115.700 0.030 0.000 2.420 374 S HA 0.642 5.113 4.470 0.002 0.000 0.313 374 S C -0.725 173.854 174.600 -0.036 0.000 1.079 374 S CA -0.579 57.603 58.200 -0.030 0.000 1.104 374 S CB -0.016 63.178 63.200 -0.011 0.000 0.969 374 S HN 0.561 nan 8.310 nan 0.000 0.471 375 I N 5.232 125.740 120.570 -0.104 0.000 2.382 375 I HA 0.453 4.624 4.170 0.002 0.000 0.286 375 I C 1.211 177.234 176.117 -0.156 0.000 1.002 375 I CA -0.411 60.798 61.300 -0.152 0.000 1.135 375 I CB 1.036 38.843 38.000 -0.321 0.000 1.288 375 I HN 0.930 nan 8.210 nan 0.000 0.448 376 G N 5.382 114.123 108.800 -0.097 0.000 3.181 376 G HA2 -0.298 3.663 3.960 0.002 0.000 0.322 376 G HA3 -0.298 3.663 3.960 0.002 0.000 0.322 376 G C 0.783 175.637 174.900 -0.077 0.000 1.246 376 G CA 0.369 45.424 45.100 -0.074 0.000 0.989 376 G HN 0.985 nan 8.290 nan 0.000 0.607 377 G N 0.139 108.877 108.800 -0.104 0.000 4.299 377 G HA2 0.570 4.532 3.960 0.002 0.000 0.290 377 G HA3 0.570 4.532 3.960 0.002 0.000 0.290 377 G C 0.081 174.883 174.900 -0.162 0.000 1.019 377 G CA 0.785 45.824 45.100 -0.102 0.000 0.790 377 G HN 0.657 nan 8.290 nan 0.000 0.452 378 K N -0.127 120.109 120.400 -0.273 0.000 2.435 378 K HA 0.586 4.907 4.320 0.002 0.000 0.251 378 K C -1.318 174.954 176.600 -0.546 0.000 0.954 378 K CA -0.700 55.312 56.287 -0.458 0.000 0.820 378 K CB 2.473 34.549 32.500 -0.707 0.000 1.292 378 K HN -0.024 nan 8.250 nan 0.000 0.436 379 T N 2.035 116.309 114.554 -0.466 0.000 2.821 379 T HA 0.402 4.754 4.350 0.002 0.000 0.307 379 T C -0.955 173.582 174.700 -0.271 0.000 1.034 379 T CA -0.394 61.531 62.100 -0.291 0.000 0.953 379 T CB -0.164 68.621 68.868 -0.138 0.000 0.968 379 T HN 0.287 nan 8.240 nan 0.000 0.462 380 Y N 2.258 122.543 120.300 -0.025 0.000 2.436 380 Y HA 0.719 5.271 4.550 0.002 0.000 0.336 380 Y C 0.886 176.784 175.900 -0.004 0.000 1.318 380 Y CA -1.093 57.002 58.100 -0.010 0.000 1.493 380 Y CB 0.567 39.035 38.460 0.013 0.000 1.547 380 Y HN 0.703 nan 8.280 nan 0.000 0.549 381 A N -0.241 122.695 122.820 0.192 0.000 2.311 381 A HA 0.677 4.998 4.320 0.002 0.000 0.334 381 A C 0.938 178.576 177.584 0.091 0.000 1.139 381 A CA -0.146 51.950 52.037 0.099 0.000 0.830 381 A CB 0.576 19.612 19.000 0.060 0.000 1.234 381 A HN 0.899 nan 8.150 nan 0.000 0.483 382 A N 1.134 123.999 122.820 0.074 0.000 1.859 382 A HA -0.159 4.162 4.320 0.002 0.000 0.218 382 A C 2.491 180.112 177.584 0.060 0.000 1.209 382 A CA 3.192 55.276 52.037 0.077 0.000 0.639 382 A CB -1.589 17.450 19.000 0.065 0.000 0.835 382 A HN 1.763 nan 8.150 nan 0.000 0.450 383 S N 0.166 115.889 115.700 0.037 0.000 2.377 383 S HA -0.277 4.194 4.470 0.002 0.000 0.224 383 S C 1.795 176.390 174.600 -0.008 0.000 1.042 383 S CA 1.670 59.880 58.200 0.018 0.000 1.086 383 S CB -0.563 62.642 63.200 0.008 0.000 0.995 383 S HN 0.478 nan 8.310 nan 0.000 0.428 384 K N 2.008 122.387 120.400 -0.035 0.000 2.281 384 K HA 0.132 4.453 4.320 0.002 0.000 0.203 384 K C 2.128 178.595 176.600 -0.222 0.000 1.046 384 K CA 1.189 57.399 56.287 -0.128 0.000 0.938 384 K CB -0.823 31.599 32.500 -0.130 0.000 0.737 384 K HN 0.612 nan 8.250 nan 0.000 0.458 385 A N 0.554 123.326 122.820 -0.080 0.000 2.115 385 A HA 0.007 4.329 4.320 0.002 0.000 0.211 385 A C 0.614 178.272 177.584 0.124 0.000 1.169 385 A CA -0.133 51.898 52.037 -0.011 0.000 0.787 385 A CB 0.105 19.162 19.000 0.096 0.000 0.858 385 A HN 0.051 nan 8.150 nan 0.000 0.474 386 E N 0.751 121.008 120.200 0.094 0.000 2.752 386 E HA 0.113 4.464 4.350 0.002 0.000 0.241 386 E C 1.144 177.812 176.600 0.112 0.000 1.016 386 E CA 0.939 57.406 56.400 0.113 0.000 0.952 386 E CB -0.169 29.571 29.700 0.067 0.000 0.921 386 E HN 0.655 nan 8.360 nan 0.000 0.515 387 G N 4.177 113.066 108.800 0.147 0.000 2.337 387 G HA2 -0.318 3.644 3.960 0.002 0.000 0.290 387 G HA3 -0.318 3.644 3.960 0.002 0.000 0.290 387 G C 0.310 175.252 174.900 0.070 0.000 1.003 387 G CA 0.952 46.113 45.100 0.102 0.000 0.825 387 G HN 0.769 nan 8.290 nan 0.000 0.509 388 H N 0.458 119.500 119.070 -0.046 0.000 2.705 388 H HA 0.267 4.825 4.556 0.002 0.000 0.291 388 H C 0.043 175.212 175.328 -0.264 0.000 1.085 388 H CA -0.616 55.282 56.048 -0.250 0.000 1.357 388 H CB 0.458 29.905 29.762 -0.524 0.000 1.419 388 H HN 0.152 nan 8.280 nan 0.000 0.462 389 N N 5.531 123.917 118.700 -0.524 0.000 2.406 389 N HA -0.079 4.662 4.740 0.002 0.000 0.269 389 N C 0.436 175.664 175.510 -0.470 0.000 1.210 389 N CA 0.011 52.874 53.050 -0.312 0.000 0.966 389 N CB -0.212 38.161 38.487 -0.190 0.000 1.293 389 N HN 0.511 nan 8.380 nan 0.000 0.491 390 F N 2.190 122.075 119.950 -0.109 0.000 2.333 390 F HA -0.069 4.459 4.527 0.002 0.000 0.300 390 F C 2.321 178.118 175.800 -0.005 0.000 1.083 390 F CA 0.789 58.783 58.000 -0.010 0.000 1.395 390 F CB 0.147 39.214 39.000 0.111 0.000 1.056 390 F HN 0.465 nan 8.300 nan 0.000 0.529 391 K N 0.316 120.796 120.400 0.134 0.000 2.167 391 K HA -0.016 4.305 4.320 0.002 0.000 0.203 391 K C 2.121 178.732 176.600 0.018 0.000 1.052 391 K CA 1.006 57.342 56.287 0.081 0.000 0.956 391 K CB -0.081 32.458 32.500 0.066 0.000 0.735 391 K HN 0.221 nan 8.250 nan 0.000 0.451 392 A N 0.359 123.150 122.820 -0.047 0.000 1.984 392 A HA 0.039 4.360 4.320 0.002 0.000 0.214 392 A C 0.538 178.080 177.584 -0.071 0.000 1.173 392 A CA 0.499 52.499 52.037 -0.062 0.000 0.673 392 A CB 0.218 19.161 19.000 -0.094 0.000 0.830 392 A HN 0.319 nan 8.150 nan 0.000 0.453 393 Q N -0.244 119.475 119.800 -0.135 0.000 3.064 393 Q HA 0.187 4.528 4.340 0.002 0.000 0.258 393 Q C -2.212 173.809 176.000 0.035 0.000 0.972 393 Q CA -2.024 53.736 55.803 -0.072 0.000 0.761 393 Q CB 2.062 30.735 28.738 -0.109 0.000 1.281 393 Q HN 0.366 nan 8.270 nan 0.000 0.455 394 P HA -0.211 nan 4.420 nan 0.000 0.205 394 P C -0.122 177.319 177.300 0.235 0.000 1.203 394 P CA 1.060 64.284 63.100 0.208 0.000 0.926 394 P CB -0.264 31.523 31.700 0.144 0.000 0.767 395 D N 1.384 121.877 120.400 0.156 0.000 2.502 395 D HA 0.073 4.715 4.640 0.002 0.000 0.249 395 D C 0.095 176.474 176.300 0.132 0.000 1.188 395 D CA 0.244 54.328 54.000 0.140 0.000 0.890 395 D CB 0.543 41.398 40.800 0.092 0.000 1.140 395 D HN 0.016 nan 8.370 nan 0.000 0.505 396 L N 1.398 122.725 121.223 0.173 0.000 2.403 396 L HA 0.673 5.014 4.340 0.002 0.000 0.253 396 L C -1.273 175.727 176.870 0.217 0.000 1.045 396 L CA -0.845 54.073 54.840 0.131 0.000 0.845 396 L CB 2.058 44.123 42.059 0.009 0.000 1.447 396 L HN 0.628 nan 8.230 nan 0.000 0.411 397 A N 0.754 123.680 122.820 0.177 0.000 2.299 397 A HA 0.749 5.071 4.320 0.002 0.000 0.332 397 A C -0.494 177.216 177.584 0.209 0.000 1.131 397 A CA -0.532 51.594 52.037 0.149 0.000 0.844 397 A CB 0.707 19.751 19.000 0.073 0.000 1.251 397 A HN 0.735 nan 8.150 nan 0.000 0.486 398 E N 0.091 120.336 120.200 0.073 0.000 2.351 398 E HA 0.483 4.835 4.350 0.002 0.000 0.255 398 E C 0.306 176.927 176.600 0.035 0.000 1.188 398 E CA -0.383 56.011 56.400 -0.010 0.000 0.940 398 E CB 0.853 30.483 29.700 -0.116 0.000 1.094 398 E HN 0.810 nan 8.360 nan 0.000 0.474 399 A N 0.782 123.612 122.820 0.016 0.000 2.498 399 A HA 0.363 4.684 4.320 0.002 0.000 0.239 399 A C 0.008 177.595 177.584 0.006 0.000 1.068 399 A CA 0.110 52.161 52.037 0.023 0.000 0.766 399 A CB 0.105 19.116 19.000 0.018 0.000 1.003 399 A HN 0.578 nan 8.150 nan 0.000 0.497 400 A N 1.248 124.074 122.820 0.009 0.000 2.477 400 A HA 0.502 4.824 4.320 0.002 0.000 0.246 400 A C 1.100 178.683 177.584 -0.002 0.000 1.078 400 A CA 0.446 52.484 52.037 0.002 0.000 0.770 400 A CB 0.008 19.009 19.000 0.002 0.000 1.011 400 A HN 1.908 nan 8.150 nan 0.000 0.494 401 A N 2.162 124.979 122.820 -0.005 0.000 2.011 401 A HA 0.448 4.770 4.320 0.002 0.000 0.204 401 A C 1.245 178.825 177.584 -0.006 0.000 1.520 401 A CA 1.379 53.412 52.037 -0.006 0.000 0.819 401 A CB -0.502 18.492 19.000 -0.009 0.000 1.087 401 A HN 1.114 nan 8.150 nan 0.000 0.526 402 T N -1.989 112.561 114.554 -0.008 0.000 2.938 402 T HA 0.539 4.890 4.350 0.002 0.000 0.285 402 T C -0.090 174.603 174.700 -0.011 0.000 1.028 402 T CA -0.264 61.831 62.100 -0.010 0.000 1.005 402 T CB 0.937 69.800 68.868 -0.009 0.000 1.157 402 T HN 0.141 nan 8.240 nan 0.000 0.550 403 T N 2.353 116.899 114.554 -0.014 0.000 2.930 403 T HA 0.282 4.633 4.350 0.002 0.000 0.306 403 T C 0.333 175.026 174.700 -0.011 0.000 1.045 403 T CA -0.309 61.782 62.100 -0.015 0.000 1.134 403 T CB 0.183 69.041 68.868 -0.018 0.000 0.961 403 T HN 0.694 nan 8.240 nan 0.000 0.545 404 T N 4.299 118.847 114.554 -0.010 0.000 2.814 404 T HA 0.133 4.485 4.350 0.002 0.000 0.297 404 T C 0.531 175.226 174.700 -0.008 0.000 0.956 404 T CA -0.360 61.735 62.100 -0.008 0.000 1.123 404 T CB 0.287 69.150 68.868 -0.007 0.000 0.902 404 T HN 0.507 nan 8.240 nan 0.000 0.528 405 E N 2.791 122.987 120.200 -0.007 0.000 2.331 405 E HA 0.169 4.521 4.350 0.002 0.000 0.272 405 E C 0.092 176.688 176.600 -0.006 0.000 1.036 405 E CA -0.690 55.705 56.400 -0.007 0.000 0.864 405 E CB 0.337 30.033 29.700 -0.007 0.000 1.035 405 E HN 0.530 nan 8.360 nan 0.000 0.408 406 N N 1.960 120.656 118.700 -0.007 0.000 2.714 406 N HA -0.157 4.584 4.740 0.002 0.000 0.253 406 N C -2.136 173.370 175.510 -0.006 0.000 1.024 406 N CA 0.456 53.502 53.050 -0.006 0.000 0.726 406 N CB -0.995 37.489 38.487 -0.005 0.000 0.908 406 N HN 0.467 nan 8.380 nan 0.000 0.542 407 P HA -0.255 nan 4.420 nan 0.000 0.213 407 P C 1.660 178.957 177.300 -0.005 0.000 1.176 407 P CA 1.267 64.363 63.100 -0.006 0.000 0.919 407 P CB 0.097 31.793 31.700 -0.007 0.000 0.791 408 L N -1.267 119.953 121.223 -0.006 0.000 2.051 408 L HA -0.258 4.084 4.340 0.002 0.000 0.214 408 L C 2.999 179.866 176.870 -0.005 0.000 1.076 408 L CA 1.741 56.578 54.840 -0.005 0.000 0.758 408 L CB -1.156 40.900 42.059 -0.005 0.000 0.890 408 L HN -0.008 nan 8.230 nan 0.000 0.433 409 Q N 0.361 120.159 119.800 -0.005 0.000 1.975 409 Q HA -0.192 4.150 4.340 0.002 0.000 0.205 409 Q C 2.209 178.207 176.000 -0.004 0.000 0.990 409 Q CA 1.716 57.516 55.803 -0.004 0.000 0.845 409 Q CB -0.204 28.532 28.738 -0.004 0.000 0.913 409 Q HN 0.357 nan 8.270 nan 0.000 0.420 410 K N 0.031 120.429 120.400 -0.004 0.000 2.074 410 K HA -0.166 4.156 4.320 0.002 0.000 0.209 410 K C 2.141 178.739 176.600 -0.003 0.000 1.048 410 K CA 1.447 57.732 56.287 -0.003 0.000 0.926 410 K CB -0.432 32.066 32.500 -0.003 0.000 0.713 410 K HN 0.218 nan 8.250 nan 0.000 0.444 411 I N 1.552 122.120 120.570 -0.003 0.000 2.118 411 I HA -0.323 3.848 4.170 0.002 0.000 0.241 411 I C 1.731 177.846 176.117 -0.003 0.000 1.070 411 I CA 1.592 62.890 61.300 -0.003 0.000 1.327 411 I CB -0.418 37.580 38.000 -0.004 0.000 1.034 411 I HN 0.160 nan 8.210 nan 0.000 0.405 412 D N 0.823 121.221 120.400 -0.004 0.000 2.123 412 D HA -0.164 4.477 4.640 0.002 0.000 0.196 412 D C 2.243 178.541 176.300 -0.004 0.000 0.992 412 D CA 1.543 55.540 54.000 -0.004 0.000 0.833 412 D CB -0.157 40.641 40.800 -0.004 0.000 0.954 412 D HN 0.365 nan 8.370 nan 0.000 0.455 413 A N 0.892 123.710 122.820 -0.003 0.000 1.892 413 A HA -0.168 4.153 4.320 0.002 0.000 0.218 413 A C 2.297 179.880 177.584 -0.003 0.000 1.188 413 A CA 2.502 54.537 52.037 -0.003 0.000 0.631 413 A CB -1.149 17.849 19.000 -0.003 0.000 0.822 413 A HN 0.254 nan 8.150 nan 0.000 0.447 414 A N -0.379 122.440 122.820 -0.003 0.000 1.873 414 A HA -0.139 4.182 4.320 0.002 0.000 0.218 414 A C 2.218 179.800 177.584 -0.003 0.000 1.193 414 A CA 1.711 53.746 52.037 -0.002 0.000 0.629 414 A CB -0.750 18.249 19.000 -0.002 0.000 0.826 414 A HN 0.502 nan 8.150 nan 0.000 0.447 415 L N -0.933 120.288 121.223 -0.004 0.000 2.083 415 L HA -0.230 4.111 4.340 0.002 0.000 0.209 415 L C 3.130 179.996 176.870 -0.005 0.000 1.083 415 L CA 0.997 55.835 54.840 -0.004 0.000 0.752 415 L CB -0.620 41.436 42.059 -0.004 0.000 0.899 415 L HN 0.490 nan 8.230 nan 0.000 0.433 416 A N -0.152 122.665 122.820 -0.005 0.000 1.892 416 A HA -0.297 4.024 4.320 0.002 0.000 0.218 416 A C 2.189 179.769 177.584 -0.007 0.000 1.188 416 A CA 1.899 53.932 52.037 -0.006 0.000 0.631 416 A CB -0.543 18.453 19.000 -0.005 0.000 0.822 416 A HN 0.513 nan 8.150 nan 0.000 0.447 417 Q N -0.529 119.267 119.800 -0.005 0.000 2.061 417 Q HA -0.144 4.198 4.340 0.002 0.000 0.204 417 Q C 2.173 178.169 176.000 -0.007 0.000 0.984 417 Q CA 1.776 57.575 55.803 -0.006 0.000 0.846 417 Q CB -0.542 28.194 28.738 -0.004 0.000 0.902 417 Q HN 0.503 nan 8.270 nan 0.000 0.421 418 V N 1.555 121.465 119.914 -0.006 0.000 2.220 418 V HA -0.303 3.819 4.120 0.002 0.000 0.246 418 V C 1.468 177.556 176.094 -0.010 0.000 1.049 418 V CA 2.400 64.696 62.300 -0.007 0.000 1.003 418 V CB -0.653 31.166 31.823 -0.006 0.000 0.634 418 V HN 0.342 nan 8.190 nan 0.000 0.444 419 D N -0.668 119.727 120.400 -0.010 0.000 2.123 419 D HA -0.183 4.458 4.640 0.002 0.000 0.196 419 D C 2.248 178.540 176.300 -0.014 0.000 0.992 419 D CA 1.795 55.788 54.000 -0.011 0.000 0.833 419 D CB -0.314 40.480 40.800 -0.010 0.000 0.954 419 D HN 0.378 nan 8.370 nan 0.000 0.455 420 T N -0.415 114.132 114.554 -0.013 0.000 2.759 420 T HA -0.125 4.227 4.350 0.002 0.000 0.269 420 T C 1.806 176.496 174.700 -0.018 0.000 1.042 420 T CA 0.899 62.990 62.100 -0.015 0.000 1.140 420 T CB -0.233 68.628 68.868 -0.012 0.000 0.864 420 T HN 0.080 nan 8.240 nan 0.000 0.455 421 L N 0.160 121.373 121.223 -0.017 0.000 2.072 421 L HA 0.053 4.394 4.340 0.002 0.000 0.205 421 L C 2.924 179.780 176.870 -0.025 0.000 1.079 421 L CA 1.307 56.135 54.840 -0.020 0.000 0.752 421 L CB -0.610 41.440 42.059 -0.015 0.000 0.906 421 L HN 0.191 nan 8.230 nan 0.000 0.436 422 R N 0.803 121.290 120.500 -0.021 0.000 2.096 422 R HA -0.213 4.129 4.340 0.002 0.000 0.240 422 R C 2.542 178.825 176.300 -0.029 0.000 1.139 422 R CA 2.198 58.284 56.100 -0.024 0.000 0.952 422 R CB -0.285 30.005 30.300 -0.018 0.000 0.854 422 R HN 0.478 nan 8.270 nan 0.000 0.436 423 S N 1.013 116.697 115.700 -0.027 0.000 2.380 423 S HA -0.200 4.271 4.470 0.002 0.000 0.229 423 S C 1.367 175.943 174.600 -0.041 0.000 1.043 423 S CA 1.651 59.833 58.200 -0.030 0.000 1.038 423 S CB -0.558 62.627 63.200 -0.026 0.000 0.872 423 S HN 0.408 nan 8.310 nan 0.000 0.456 424 D N 2.378 122.751 120.400 -0.045 0.000 2.087 424 D HA -0.052 4.590 4.640 0.002 0.000 0.192 424 D C 2.120 178.373 176.300 -0.078 0.000 0.993 424 D CA 1.248 55.212 54.000 -0.060 0.000 0.828 424 D CB -0.721 40.046 40.800 -0.055 0.000 0.968 424 D HN 0.369 nan 8.370 nan 0.000 0.448 425 L N 0.919 122.102 121.223 -0.067 0.000 1.990 425 L HA -0.235 4.107 4.340 0.002 0.000 0.213 425 L C 2.680 179.505 176.870 -0.076 0.000 1.072 425 L CA 1.481 56.276 54.840 -0.075 0.000 0.755 425 L CB -0.628 41.400 42.059 -0.053 0.000 0.889 425 L HN -0.003 nan 8.230 nan 0.000 0.432 426 A N 0.079 122.866 122.820 -0.055 0.000 1.851 426 A HA -0.246 4.075 4.320 0.002 0.000 0.216 426 A C 2.579 180.130 177.584 -0.056 0.000 1.195 426 A CA 2.145 54.156 52.037 -0.043 0.000 0.622 426 A CB -1.027 17.954 19.000 -0.032 0.000 0.831 426 A HN 0.425 nan 8.150 nan 0.000 0.444 427 A N -0.545 122.236 122.820 -0.065 0.000 1.896 427 A HA -0.187 4.135 4.320 0.002 0.000 0.220 427 A C 2.223 179.739 177.584 -0.113 0.000 1.206 427 A CA 2.453 54.446 52.037 -0.074 0.000 0.647 427 A CB -1.383 17.573 19.000 -0.073 0.000 0.828 427 A HN 0.653 nan 8.150 nan 0.000 0.455 428 V N -0.101 119.706 119.914 -0.178 0.000 2.453 428 V HA -0.385 3.736 4.120 0.002 0.000 0.252 428 V C 2.615 178.532 176.094 -0.295 0.000 1.068 428 V CA 2.411 64.501 62.300 -0.349 0.000 1.070 428 V CB -1.049 30.507 31.823 -0.445 0.000 0.664 428 V HN 0.669 nan 8.190 nan 0.000 0.461 429 Q N -0.040 119.702 119.800 -0.097 0.000 2.096 429 Q HA -0.218 4.123 4.340 0.002 0.000 0.204 429 Q C 2.188 178.230 176.000 0.070 0.000 0.982 429 Q CA 1.816 57.650 55.803 0.051 0.000 0.850 429 Q CB -0.255 28.503 28.738 0.032 0.000 0.901 429 Q HN 0.676 nan 8.270 nan 0.000 0.422 430 N N 0.244 118.950 118.700 0.011 0.000 2.250 430 N HA -0.107 4.634 4.740 0.002 0.000 0.181 430 N C 1.514 177.040 175.510 0.026 0.000 1.017 430 N CA 0.802 53.864 53.050 0.019 0.000 0.866 430 N CB -0.254 38.232 38.487 -0.003 0.000 0.985 430 N HN 0.186 nan 8.380 nan 0.000 0.429 431 R N 0.145 120.634 120.500 -0.017 0.000 2.075 431 R HA 0.019 4.361 4.340 0.002 0.000 0.232 431 R C 2.003 178.360 176.300 0.095 0.000 1.126 431 R CA 0.865 56.956 56.100 -0.016 0.000 0.963 431 R CB -0.318 29.915 30.300 -0.112 0.000 0.858 431 R HN 0.186 nan 8.270 nan 0.000 0.435 432 F N 0.991 120.931 119.950 -0.017 0.000 2.102 432 F HA -0.237 4.292 4.527 0.003 0.000 0.298 432 F C 2.248 178.038 175.800 -0.015 0.000 1.105 432 F CA 0.658 58.647 58.000 -0.017 0.000 1.239 432 F CB -0.130 38.857 39.000 -0.021 0.000 0.991 432 F HN 0.184 nan 8.300 nan 0.000 0.474 433 N N 0.168 118.982 118.700 0.191 0.000 2.120 433 N HA -0.148 4.593 4.740 0.002 0.000 0.188 433 N C 1.838 177.385 175.510 0.062 0.000 1.024 433 N CA 1.479 54.582 53.050 0.089 0.000 0.852 433 N CB -0.512 38.012 38.487 0.062 0.000 1.003 433 N HN 0.142 nan 8.380 nan 0.000 0.424 434 S N 1.194 116.932 115.700 0.064 0.000 2.356 434 S HA -0.095 4.376 4.470 0.002 0.000 0.223 434 S C 2.184 176.809 174.600 0.042 0.000 1.032 434 S CA 1.201 59.425 58.200 0.040 0.000 1.005 434 S CB -0.387 62.832 63.200 0.032 0.000 0.867 434 S HN 0.500 nan 8.310 nan 0.000 0.449 435 A N 1.459 124.321 122.820 0.070 0.000 1.940 435 A HA -0.102 4.220 4.320 0.002 0.000 0.219 435 A C 2.084 179.686 177.584 0.029 0.000 1.176 435 A CA 1.374 53.447 52.037 0.061 0.000 0.631 435 A CB -0.796 18.273 19.000 0.115 0.000 0.814 435 A HN 0.504 nan 8.150 nan 0.000 0.446 436 I N -0.717 119.869 120.570 0.027 0.000 2.202 436 I HA -0.203 3.968 4.170 0.002 0.000 0.242 436 I C 2.460 178.576 176.117 -0.001 0.000 1.091 436 I CA 1.765 63.064 61.300 -0.001 0.000 1.368 436 I CB -0.655 37.340 38.000 -0.008 0.000 1.058 436 I HN 0.239 nan 8.210 nan 0.000 0.410 437 T N 0.307 114.865 114.554 0.007 0.000 2.915 437 T HA -0.105 4.246 4.350 0.002 0.000 0.269 437 T C 1.728 176.426 174.700 -0.003 0.000 1.071 437 T CA 0.928 63.029 62.100 0.002 0.000 1.132 437 T CB -0.278 68.593 68.868 0.006 0.000 0.878 437 T HN 0.323 nan 8.240 nan 0.000 0.479 438 N N 1.106 119.806 118.700 0.000 0.000 2.085 438 N HA 0.044 4.785 4.740 0.002 0.000 0.191 438 N C 1.955 177.455 175.510 -0.016 0.000 1.058 438 N CA 1.062 54.109 53.050 -0.006 0.000 0.849 438 N CB -0.249 38.238 38.487 -0.000 0.000 1.038 438 N HN 0.270 nan 8.380 nan 0.000 0.434 439 L N 0.744 121.957 121.223 -0.016 0.000 2.043 439 L HA -0.146 4.195 4.340 0.002 0.000 0.212 439 L C 2.561 179.415 176.870 -0.027 0.000 1.075 439 L CA 1.452 56.276 54.840 -0.026 0.000 0.752 439 L CB -1.002 41.043 42.059 -0.023 0.000 0.891 439 L HN 0.299 nan 8.230 nan 0.000 0.432 440 G N -0.299 108.489 108.800 -0.020 0.000 2.446 440 G HA2 -0.295 3.667 3.960 0.002 0.000 0.217 440 G HA3 -0.295 3.667 3.960 0.002 0.000 0.217 440 G C 1.458 176.347 174.900 -0.019 0.000 1.168 440 G CA 0.757 45.846 45.100 -0.018 0.000 0.771 440 G HN 0.303 nan 8.290 nan 0.000 0.551 441 N N 0.504 119.194 118.700 -0.018 0.000 2.069 441 N HA -0.139 4.602 4.740 0.002 0.000 0.191 441 N C 2.615 178.110 175.510 -0.025 0.000 1.031 441 N CA 2.087 55.126 53.050 -0.018 0.000 0.852 441 N CB -0.463 38.014 38.487 -0.016 0.000 1.018 441 N HN 0.440 nan 8.380 nan 0.000 0.423 442 T N -0.191 114.343 114.554 -0.034 0.000 2.684 442 T HA -0.091 4.260 4.350 0.002 0.000 0.267 442 T C 2.246 176.919 174.700 -0.046 0.000 1.036 442 T CA 1.316 63.386 62.100 -0.050 0.000 1.148 442 T CB -0.922 67.903 68.868 -0.072 0.000 0.863 442 T HN -0.072 nan 8.240 nan 0.000 0.436 443 V N 3.293 123.184 119.914 -0.038 0.000 2.250 443 V HA -0.310 3.812 4.120 0.002 0.000 0.250 443 V C 2.698 178.780 176.094 -0.020 0.000 1.060 443 V CA 2.231 64.514 62.300 -0.028 0.000 1.030 443 V CB -0.948 30.862 31.823 -0.022 0.000 0.643 443 V HN 0.488 nan 8.190 nan 0.000 0.445 444 N N 0.586 119.275 118.700 -0.018 0.000 2.043 444 N HA -0.161 4.580 4.740 0.002 0.000 0.193 444 N C 1.681 177.184 175.510 -0.011 0.000 1.037 444 N CA 1.687 54.730 53.050 -0.013 0.000 0.851 444 N CB -0.756 37.724 38.487 -0.011 0.000 1.027 444 N HN 0.531 nan 8.380 nan 0.000 0.422 445 N N 0.966 119.657 118.700 -0.015 0.000 2.120 445 N HA -0.056 4.685 4.740 0.002 0.000 0.188 445 N C 1.975 177.479 175.510 -0.009 0.000 1.024 445 N CA 0.570 53.613 53.050 -0.012 0.000 0.852 445 N CB -0.327 38.148 38.487 -0.019 0.000 1.003 445 N HN 0.228 nan 8.380 nan 0.000 0.424 446 L N 1.005 122.217 121.223 -0.018 0.000 1.989 446 L HA -0.221 4.120 4.340 0.002 0.000 0.211 446 L C 2.696 179.576 176.870 0.018 0.000 1.071 446 L CA 1.855 56.690 54.840 -0.007 0.000 0.749 446 L CB -1.256 40.786 42.059 -0.029 0.000 0.890 446 L HN 0.311 nan 8.230 nan 0.000 0.431 447 T N -3.631 110.928 114.554 0.009 0.000 2.665 447 T HA -0.284 4.068 4.350 0.002 0.000 0.268 447 T C 2.047 176.754 174.700 0.012 0.000 1.035 447 T CA 1.705 63.811 62.100 0.011 0.000 1.151 447 T CB -0.728 68.140 68.868 -0.001 0.000 0.862 447 T HN 0.288 nan 8.240 nan 0.000 0.438 448 S N 1.658 117.362 115.700 0.008 0.000 2.351 448 S HA -0.054 4.418 4.470 0.002 0.000 0.220 448 S C 2.530 177.141 174.600 0.019 0.000 1.035 448 S CA 1.649 59.855 58.200 0.010 0.000 1.031 448 S CB -1.157 62.047 63.200 0.008 0.000 0.928 448 S HN 0.761 nan 8.310 nan 0.000 0.433 449 A N 3.209 126.042 122.820 0.023 0.000 1.881 449 A HA -0.286 4.036 4.320 0.002 0.000 0.219 449 A C 2.171 179.780 177.584 0.043 0.000 1.215 449 A CA 2.597 54.654 52.037 0.034 0.000 0.648 449 A CB -1.185 17.839 19.000 0.040 0.000 0.832 449 A HN 0.850 nan 8.150 nan 0.000 0.455 450 R N -1.024 119.507 120.500 0.051 0.000 2.148 450 R HA -0.036 4.305 4.340 0.002 0.000 0.227 450 R C 2.238 178.558 176.300 0.032 0.000 1.103 450 R CA 1.725 57.855 56.100 0.050 0.000 0.983 450 R CB -0.733 29.604 30.300 0.061 0.000 0.874 450 R HN 0.399 nan 8.270 nan 0.000 0.451 451 S N 0.616 116.331 115.700 0.025 0.000 2.402 451 S HA -0.082 4.389 4.470 0.002 0.000 0.229 451 S C 2.003 176.617 174.600 0.023 0.000 1.021 451 S CA 0.979 59.190 58.200 0.018 0.000 0.974 451 S CB -0.106 63.100 63.200 0.010 0.000 0.800 451 S HN 0.400 nan 8.310 nan 0.000 0.484 452 R N 0.395 120.910 120.500 0.026 0.000 2.189 452 R HA 0.263 4.604 4.340 0.002 0.000 0.218 452 R C 1.846 178.161 176.300 0.025 0.000 1.074 452 R CA 1.040 57.157 56.100 0.027 0.000 0.991 452 R CB -0.206 30.110 30.300 0.026 0.000 0.883 452 R HN 0.508 nan 8.270 nan 0.000 0.457 453 I N -0.357 120.229 120.570 0.026 0.000 2.385 453 I HA -0.040 4.132 4.170 0.002 0.000 0.244 453 I C 0.186 176.314 176.117 0.018 0.000 1.089 453 I CA 0.349 61.663 61.300 0.022 0.000 1.410 453 I CB -0.171 37.844 38.000 0.025 0.000 1.117 453 I HN 0.059 nan 8.210 nan 0.000 0.429 454 E N 2.578 122.789 120.200 0.018 0.000 2.415 454 E HA 0.016 4.368 4.350 0.002 0.000 0.263 454 E C -0.720 175.890 176.600 0.017 0.000 0.995 454 E CA -0.122 56.287 56.400 0.015 0.000 0.915 454 E CB 0.196 29.904 29.700 0.013 0.000 0.951 454 E HN 0.326 nan 8.360 nan 0.000 0.449 455 D N 1.310 121.720 120.400 0.016 0.000 2.249 455 D HA 0.300 4.942 4.640 0.002 0.000 0.246 455 D C -0.761 175.553 176.300 0.023 0.000 1.114 455 D CA -0.682 53.330 54.000 0.020 0.000 0.854 455 D CB 1.176 41.986 40.800 0.016 0.000 1.132 455 D HN 0.267 nan 8.370 nan 0.000 0.461 456 S N 0.891 116.610 115.700 0.032 0.000 2.547 456 S HA 0.433 4.905 4.470 0.002 0.000 0.270 456 S C -1.707 172.929 174.600 0.060 0.000 1.150 456 S CA -1.244 56.979 58.200 0.039 0.000 0.850 456 S CB 1.256 64.476 63.200 0.033 0.000 1.118 456 S HN 0.410 nan 8.310 nan 0.000 0.461 457 D N 1.629 122.068 120.400 0.065 0.000 2.373 457 D HA 0.428 5.069 4.640 0.002 0.000 0.227 457 D C -0.110 176.280 176.300 0.151 0.000 1.091 457 D CA -0.531 53.519 54.000 0.082 0.000 0.840 457 D CB 0.819 41.650 40.800 0.052 0.000 1.060 457 D HN 0.614 nan 8.370 nan 0.000 0.502 458 Y N 2.533 122.835 120.300 0.003 0.000 2.972 458 Y HA 0.420 4.970 4.550 0.000 0.000 0.211 458 Y C 1.301 177.202 175.900 0.002 0.000 0.969 458 Y CA 0.072 58.173 58.100 0.003 0.000 1.574 458 Y CB 0.200 38.662 38.460 0.003 0.000 1.364 458 Y HN 0.398 nan 8.280 nan 0.000 0.467 459 A N -0.073 122.553 122.820 -0.324 0.000 2.084 459 A HA 0.145 4.466 4.320 0.002 0.000 0.211 459 A C 1.811 179.302 177.584 -0.156 0.000 2.280 459 A CA 0.879 52.678 52.037 -0.397 0.000 1.128 459 A CB -0.937 17.695 19.000 -0.613 0.000 1.248 459 A HN 0.396 nan 8.150 nan 0.000 0.624 460 T N 1.000 115.488 114.554 -0.110 0.000 2.760 460 T HA -0.147 4.204 4.350 0.002 0.000 0.269 460 T C 1.652 176.341 174.700 -0.019 0.000 1.047 460 T CA 1.837 63.909 62.100 -0.048 0.000 1.139 460 T CB -0.204 68.651 68.868 -0.021 0.000 0.855 460 T HN 0.430 nan 8.240 nan 0.000 0.471 461 E N 0.318 120.519 120.200 0.001 0.000 2.042 461 E HA 0.047 4.398 4.350 0.002 0.000 0.189 461 E C 2.536 179.141 176.600 0.009 0.000 0.974 461 E CA 0.395 56.804 56.400 0.015 0.000 0.806 461 E CB -1.056 28.668 29.700 0.039 0.000 0.769 461 E HN 0.262 nan 8.360 nan 0.000 0.451 462 V N 1.649 121.571 119.914 0.013 0.000 2.278 462 V HA -0.328 3.794 4.120 0.002 0.000 0.251 462 V C 2.599 178.690 176.094 -0.005 0.000 1.062 462 V CA 2.562 64.868 62.300 0.010 0.000 1.038 462 V CB -0.514 31.317 31.823 0.014 0.000 0.646 462 V HN 0.290 nan 8.190 nan 0.000 0.447 463 S N 0.226 115.914 115.700 -0.020 0.000 2.368 463 S HA -0.299 4.172 4.470 0.002 0.000 0.226 463 S C 1.832 176.426 174.600 -0.011 0.000 1.044 463 S CA 2.293 60.480 58.200 -0.021 0.000 1.062 463 S CB -0.666 62.516 63.200 -0.030 0.000 0.931 463 S HN 0.818 nan 8.310 nan 0.000 0.440 464 N N 0.818 119.513 118.700 -0.008 0.000 2.094 464 N HA -0.109 4.633 4.740 0.002 0.000 0.191 464 N C 1.689 177.199 175.510 -0.000 0.000 1.023 464 N CA 1.467 54.515 53.050 -0.003 0.000 0.857 464 N CB -0.473 38.014 38.487 -0.000 0.000 1.013 464 N HN 0.413 nan 8.380 nan 0.000 0.426 465 M N 0.736 120.337 119.600 0.002 0.000 2.288 465 M HA 0.071 4.552 4.480 0.002 0.000 0.266 465 M C 2.084 178.386 176.300 0.003 0.000 1.072 465 M CA 0.669 55.972 55.300 0.004 0.000 1.132 465 M CB -0.979 31.626 32.600 0.009 0.000 1.386 465 M HN -0.007 nan 8.290 nan 0.000 0.432 466 S N 0.347 116.048 115.700 0.001 0.000 2.344 466 S HA -0.136 4.336 4.470 0.002 0.000 0.217 466 S C 1.984 176.584 174.600 -0.001 0.000 1.033 466 S CA 1.247 59.447 58.200 -0.000 0.000 1.017 466 S CB -0.387 62.811 63.200 -0.003 0.000 0.941 466 S HN 0.416 nan 8.310 nan 0.000 0.430 467 R N 1.774 122.272 120.500 -0.003 0.000 2.119 467 R HA -0.161 4.180 4.340 0.002 0.000 0.246 467 R C 2.223 178.522 176.300 -0.001 0.000 1.146 467 R CA 1.759 57.857 56.100 -0.003 0.000 0.962 467 R CB -0.795 29.503 30.300 -0.004 0.000 0.863 467 R HN 0.380 nan 8.270 nan 0.000 0.442 468 A N 1.057 123.876 122.820 -0.000 0.000 1.908 468 A HA -0.215 4.106 4.320 0.002 0.000 0.218 468 A C 2.208 179.793 177.584 0.001 0.000 1.181 468 A CA 1.562 53.600 52.037 0.001 0.000 0.627 468 A CB -0.464 18.538 19.000 0.002 0.000 0.818 468 A HN 0.560 nan 8.150 nan 0.000 0.445 469 Q N -0.435 119.366 119.800 0.001 0.000 1.993 469 Q HA -0.148 4.193 4.340 0.002 0.000 0.202 469 Q C 2.154 178.155 176.000 0.001 0.000 0.984 469 Q CA 1.791 57.595 55.803 0.002 0.000 0.837 469 Q CB -0.393 28.347 28.738 0.003 0.000 0.902 469 Q HN 0.759 nan 8.270 nan 0.000 0.423 470 I N 1.027 121.597 120.570 0.000 0.000 2.179 470 I HA -0.274 3.898 4.170 0.002 0.000 0.242 470 I C 2.494 178.611 176.117 -0.000 0.000 1.088 470 I CA 0.671 61.971 61.300 -0.000 0.000 1.357 470 I CB -0.600 37.400 38.000 -0.001 0.000 1.051 470 I HN 0.317 nan 8.210 nan 0.000 0.409 471 L N 1.057 122.279 121.223 -0.000 0.000 1.951 471 L HA -0.293 4.049 4.340 0.002 0.000 0.222 471 L C 2.667 179.537 176.870 -0.000 0.000 1.078 471 L CA 2.166 57.005 54.840 -0.001 0.000 0.778 471 L CB -1.005 41.054 42.059 -0.001 0.000 0.893 471 L HN 0.361 nan 8.230 nan 0.000 0.436 472 Q N -0.137 119.664 119.800 0.000 0.000 2.152 472 Q HA -0.292 4.050 4.340 0.002 0.000 0.206 472 Q C 2.173 178.173 176.000 0.001 0.000 0.985 472 Q CA 1.971 57.774 55.803 0.001 0.000 0.863 472 Q CB -0.364 28.375 28.738 0.001 0.000 0.904 472 Q HN 0.669 nan 8.270 nan 0.000 0.422 473 Q N -0.488 119.313 119.800 0.001 0.000 2.096 473 Q HA -0.137 4.205 4.340 0.002 0.000 0.204 473 Q C 1.862 177.862 176.000 0.000 0.000 0.982 473 Q CA 1.621 57.424 55.803 0.001 0.000 0.850 473 Q CB -0.066 28.672 28.738 0.001 0.000 0.901 473 Q HN 0.422 nan 8.270 nan 0.000 0.422 474 A N -0.214 122.606 122.820 0.000 0.000 2.014 474 A HA -0.012 4.310 4.320 0.002 0.000 0.218 474 A C 2.100 179.684 177.584 0.000 0.000 1.163 474 A CA 1.201 53.238 52.037 -0.000 0.000 0.652 474 A CB -0.855 18.145 19.000 -0.000 0.000 0.808 474 A HN 0.532 nan 8.150 nan 0.000 0.449 475 G N -0.852 107.948 108.800 0.000 0.000 2.480 475 G HA2 -0.267 3.695 3.960 0.002 0.000 0.216 475 G HA3 -0.267 3.695 3.960 0.002 0.000 0.216 475 G C 1.713 176.613 174.900 0.000 0.000 1.200 475 G CA 1.829 46.929 45.100 0.000 0.000 0.782 475 G HN 0.446 nan 8.290 nan 0.000 0.554 476 T N -0.058 114.496 114.554 0.000 0.000 2.708 476 T HA -0.165 4.186 4.350 0.002 0.000 0.266 476 T C 2.567 177.267 174.700 0.000 0.000 1.037 476 T CA 2.207 64.307 62.100 0.000 0.000 1.146 476 T CB -0.588 68.280 68.868 0.001 0.000 0.865 476 T HN 0.274 nan 8.240 nan 0.000 0.435 477 S N -0.198 115.502 115.700 0.000 0.000 2.398 477 S HA -0.123 4.348 4.470 0.002 0.000 0.220 477 S C 2.127 176.727 174.600 0.000 0.000 1.038 477 S CA 2.077 60.277 58.200 0.000 0.000 1.080 477 S CB -0.900 62.301 63.200 0.000 0.000 1.039 477 S HN 0.393 nan 8.310 nan 0.000 0.419 478 V N 2.568 122.482 119.914 0.000 0.000 2.278 478 V HA -0.223 3.899 4.120 0.002 0.000 0.251 478 V C 2.462 178.556 176.094 -0.000 0.000 1.062 478 V CA 2.186 64.486 62.300 -0.000 0.000 1.038 478 V CB -0.898 30.925 31.823 -0.000 0.000 0.646 478 V HN 0.504 nan 8.190 nan 0.000 0.447 479 L N -0.161 121.062 121.223 0.000 0.000 2.191 479 L HA -0.176 4.166 4.340 0.002 0.000 0.212 479 L C 2.704 179.574 176.870 0.000 0.000 1.103 479 L CA 1.276 56.116 54.840 0.000 0.000 0.769 479 L CB -0.786 41.273 42.059 0.000 0.000 0.908 479 L HN 0.399 nan 8.230 nan 0.000 0.438 480 A N 0.739 123.559 122.820 0.000 0.000 1.858 480 A HA -0.273 4.048 4.320 0.002 0.000 0.216 480 A C 2.285 179.869 177.584 0.000 0.000 1.190 480 A CA 1.861 53.898 52.037 0.000 0.000 0.617 480 A CB -0.595 18.405 19.000 0.000 0.000 0.827 480 A HN 0.620 nan 8.150 nan 0.000 0.443 481 Q N -0.644 119.156 119.800 0.000 0.000 2.050 481 Q HA -0.020 4.321 4.340 0.002 0.000 0.202 481 Q C 2.081 178.081 176.000 -0.000 0.000 0.980 481 Q CA 1.679 57.482 55.803 -0.000 0.000 0.840 481 Q CB -0.644 28.094 28.738 -0.000 0.000 0.898 481 Q HN 0.474 nan 8.270 nan 0.000 0.424 482 A N 1.434 124.254 122.820 -0.000 0.000 2.024 482 A HA -0.216 4.105 4.320 0.002 0.000 0.220 482 A C 2.051 179.635 177.584 -0.000 0.000 1.164 482 A CA 1.627 53.664 52.037 -0.000 0.000 0.643 482 A CB -0.703 18.297 19.000 -0.000 0.000 0.806 482 A HN 0.496 nan 8.150 nan 0.000 0.451 483 N N -0.444 118.256 118.700 0.000 0.000 2.333 483 N HA -0.087 4.655 4.740 0.002 0.000 0.178 483 N C 1.793 177.303 175.510 0.000 0.000 1.018 483 N CA 1.202 54.252 53.050 0.000 0.000 0.882 483 N CB -0.208 38.279 38.487 0.000 0.000 0.984 483 N HN 0.666 nan 8.380 nan 0.000 0.434 484 Q N -0.022 119.778 119.800 0.000 0.000 2.046 484 Q HA -0.064 4.277 4.340 0.002 0.000 0.200 484 Q C 2.101 178.101 176.000 -0.000 0.000 0.975 484 Q CA 1.354 57.157 55.803 0.000 0.000 0.836 484 Q CB -0.008 28.730 28.738 0.000 0.000 0.896 484 Q HN 0.105 nan 8.270 nan 0.000 0.428 485 V N 2.109 122.023 119.914 -0.000 0.000 2.215 485 V HA -0.286 3.836 4.120 0.002 0.000 0.249 485 V C -0.706 175.388 176.094 -0.000 0.000 1.054 485 V CA 2.564 64.864 62.300 -0.000 0.000 1.012 485 V CB -1.911 29.912 31.823 -0.000 0.000 0.639 485 V HN 0.358 nan 8.190 nan 0.000 0.448 486 P HA -0.239 nan 4.420 nan 0.000 0.216 486 P C 1.655 178.955 177.300 -0.000 0.000 1.157 486 P CA 1.830 64.930 63.100 -0.000 0.000 0.880 486 P CB -0.203 31.497 31.700 -0.000 0.000 0.791 487 Q N -1.003 118.797 119.800 -0.000 0.000 2.234 487 Q HA -0.131 4.211 4.340 0.002 0.000 0.206 487 Q C 2.232 178.232 176.000 -0.000 0.000 0.980 487 Q CA 0.987 56.790 55.803 -0.000 0.000 0.869 487 Q CB -0.424 28.314 28.738 -0.000 0.000 0.912 487 Q HN 0.444 nan 8.270 nan 0.000 0.436 488 N N -0.330 118.370 118.700 -0.000 0.000 2.220 488 N HA -0.079 4.663 4.740 0.002 0.000 0.182 488 N C 1.946 177.456 175.510 -0.000 0.000 1.023 488 N CA 0.881 53.931 53.050 -0.000 0.000 0.856 488 N CB 0.214 38.701 38.487 -0.000 0.000 0.997 488 N HN 0.029 nan 8.380 nan 0.000 0.429 489 V N 2.963 122.877 119.914 -0.000 0.000 2.252 489 V HA -0.265 3.857 4.120 0.002 0.000 0.249 489 V C 2.558 178.652 176.094 -0.000 0.000 1.056 489 V CA 1.451 63.751 62.300 -0.000 0.000 1.022 489 V CB -0.804 31.019 31.823 -0.000 0.000 0.641 489 V HN 0.286 nan 8.190 nan 0.000 0.445 490 L N 0.109 121.332 121.223 -0.000 0.000 2.054 490 L HA -0.267 4.074 4.340 0.002 0.000 0.220 490 L C 2.247 179.116 176.870 -0.000 0.000 1.081 490 L CA 2.153 56.993 54.840 -0.000 0.000 0.780 490 L CB -0.629 41.430 42.059 -0.000 0.000 0.893 490 L HN 0.372 nan 8.230 nan 0.000 0.438 491 S N -0.351 115.349 115.700 -0.000 0.000 2.763 491 S HA 0.111 4.583 4.470 0.002 0.000 0.237 491 S C 1.232 175.832 174.600 -0.000 0.000 0.966 491 S CA -0.264 57.935 58.200 -0.000 0.000 1.017 491 S CB -0.266 62.934 63.200 -0.000 0.000 0.780 491 S HN 0.356 nan 8.310 nan 0.000 0.476 492 L N 0.225 121.448 121.223 -0.000 0.000 2.509 492 L HA 0.430 4.772 4.340 0.002 0.000 0.222 492 L C 0.641 177.511 176.870 -0.000 0.000 1.123 492 L CA 0.279 55.119 54.840 -0.000 0.000 0.856 492 L CB -1.056 41.003 42.059 -0.000 0.000 0.985 492 L HN 0.354 nan 8.230 nan 0.000 0.456 493 L N 0.310 121.533 121.223 -0.000 0.000 2.791 493 L HA 0.221 4.563 4.340 0.002 0.000 0.276 493 L C 0.121 176.991 176.870 -0.000 0.000 1.136 493 L CA 0.301 55.141 54.840 -0.000 0.000 1.008 493 L CB -0.544 41.515 42.059 -0.000 0.000 1.348 493 L HN 0.278 nan 8.230 nan 0.000 0.476 494 R N 0.000 120.500 120.500 -0.000 0.000 2.786 494 R HA 0.000 4.341 4.340 0.002 0.000 0.208 494 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 494 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 494 R HN 0.000 nan 8.270 nan 0.000 0.535