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 3gzh_1_A DATA FIRST_RESID -12 DATA SEQUENCE YDIPTTENLY FQGSELSSLT AVSPVDGRYG DKVSALRGIF SEYGLLKFRV DATA SEQUENCE QVEVRWLQKL AAHAAIKEVP AFAADAIGYL DAIVANFSEE DAARIKTIER DATA SEQUENCE TTNHDVKAVE YFLKEKVAEI PELHAVSEFI HFACTSEDIN NLSHALMLKT DATA SEQUENCE ARDEVILPYW RQLIDGIKDL AVQYRDIPLL SRTHGQPATP STIGKEMANV DATA SEQUENCE AYRMERQYRQ LNQVEILGKI NGAVGNYNAH IAAYPEVDWH QFSEEFVTSL DATA SEQUENCE GIQWNPYTTQ IEPHDYIAEL FDCVARFNTI LIDFDRDVWG YIALNHFKQK DATA SEQUENCE TIAGEIGSST MPHKVNPIDF ENSEGNLGLS NAVLQHLASK LPVSRWQRDL DATA SEQUENCE TDSTVLRNLG VGIGYALIAY QSTLKGVSKL EVNRDHLLDE LDHNWEVLAE DATA SEQUENCE PIQTVMRRYG IEKPYEKLKE LTRGKRVDAE GMKQFIDGLA LPEEEKARLK DATA SEQUENCE AMTPANYIGR AITMVDELK 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 -12 Y HA 0.000 nan 4.550 nan 0.000 0.201 -12 Y C 0.000 175.900 175.900 0.001 0.000 1.272 -12 Y CA 0.000 58.100 58.100 0.001 0.000 1.940 -12 Y CB 0.000 38.460 38.460 0.000 0.000 1.050 -11 D N 2.009 122.460 120.400 0.085 0.000 2.424 -11 D HA 0.543 5.186 4.640 0.004 0.000 0.244 -11 D C 0.315 176.651 176.300 0.060 0.000 1.134 -11 D CA 0.213 54.248 54.000 0.059 0.000 0.881 -11 D CB 0.800 41.615 40.800 0.026 0.000 1.191 -11 D HN 0.486 nan 8.370 nan 0.000 0.445 -10 I N -1.789 118.811 120.570 0.049 0.000 2.707 -10 I HA 0.696 4.868 4.170 0.004 0.000 0.309 -10 I C -2.404 173.729 176.117 0.027 0.000 1.001 -10 I CA -2.379 58.944 61.300 0.039 0.000 1.129 -10 I CB 1.441 39.462 38.000 0.034 0.000 1.308 -10 I HN 0.143 nan 8.210 nan 0.000 0.466 -9 P HA 0.210 nan 4.420 nan 0.000 0.264 -9 P C -0.566 176.742 177.300 0.014 0.000 1.193 -9 P CA 0.057 63.167 63.100 0.017 0.000 0.763 -9 P CB 0.491 32.199 31.700 0.014 0.000 0.810 -8 T N -2.356 112.207 114.554 0.015 0.000 2.838 -8 T HA 0.644 4.997 4.350 0.004 0.000 0.292 -8 T C 0.176 174.885 174.700 0.016 0.000 1.113 -8 T CA -0.526 61.583 62.100 0.014 0.000 1.008 -8 T CB 1.580 70.458 68.868 0.016 0.000 1.259 -8 T HN 0.337 nan 8.240 nan 0.000 0.520 -7 T N -2.076 112.487 114.554 0.015 0.000 3.380 -7 T HA 0.223 4.575 4.350 0.004 0.000 0.289 -7 T C 1.108 175.827 174.700 0.031 0.000 1.012 -7 T CA -0.274 61.837 62.100 0.019 0.000 0.944 -7 T CB 0.029 68.898 68.868 0.002 0.000 1.172 -7 T HN 0.768 nan 8.240 nan 0.000 0.502 -6 E N 1.653 121.874 120.200 0.035 0.000 2.204 -6 E HA -0.141 4.211 4.350 0.004 0.000 0.194 -6 E C 0.792 177.429 176.600 0.061 0.000 0.989 -6 E CA 0.919 57.345 56.400 0.043 0.000 0.824 -6 E CB -0.380 29.342 29.700 0.038 0.000 0.756 -6 E HN 0.400 nan 8.360 nan 0.000 0.477 -5 N N 0.852 119.591 118.700 0.064 0.000 2.336 -5 N HA 0.058 4.800 4.740 0.004 0.000 0.189 -5 N C 0.195 175.776 175.510 0.118 0.000 1.113 -5 N CA -0.130 52.971 53.050 0.085 0.000 0.858 -5 N CB -0.038 38.492 38.487 0.071 0.000 0.970 -5 N HN 0.171 nan 8.380 nan 0.000 0.471 -4 L N 1.536 122.824 121.223 0.109 0.000 2.499 -4 L HA 0.027 4.370 4.340 0.004 0.000 0.273 -4 L C -0.587 176.413 176.870 0.216 0.000 1.195 -4 L CA -0.138 54.785 54.840 0.138 0.000 0.882 -4 L CB -0.194 41.915 42.059 0.083 0.000 1.133 -4 L HN 0.106 nan 8.230 nan 0.000 0.483 -3 Y N 6.629 126.999 120.300 0.118 0.000 2.491 -3 Y HA 0.413 4.965 4.550 0.004 0.000 0.334 -3 Y C -1.491 174.519 175.900 0.183 0.000 0.969 -3 Y CA -1.110 57.061 58.100 0.118 0.000 1.241 -3 Y CB 0.571 39.079 38.460 0.079 0.000 1.105 -3 Y HN 0.555 nan 8.280 nan 0.000 0.503 -2 F N 5.925 125.639 119.950 -0.393 0.000 2.402 -2 F HA 0.444 4.974 4.527 0.004 0.000 0.355 -2 F C -0.522 175.009 175.800 -0.448 0.000 1.123 -2 F CA -0.710 57.083 58.000 -0.346 0.000 1.021 -2 F CB 1.097 40.005 39.000 -0.153 0.000 1.160 -2 F HN 0.462 nan 8.300 nan 0.000 0.451 -1 Q N 4.917 124.093 119.800 -1.040 0.000 2.361 -1 Q HA 0.327 4.670 4.340 0.004 0.000 0.250 -1 Q C 0.632 175.986 176.000 -1.076 0.000 1.023 -1 Q CA -0.395 54.916 55.803 -0.820 0.000 0.915 -1 Q CB 1.231 29.650 28.738 -0.532 0.000 1.238 -1 Q HN 0.934 nan 8.270 nan 0.000 0.451 0 G N 1.008 109.389 108.800 -0.699 0.000 2.525 0 G HA2 0.212 4.175 3.960 0.004 0.000 0.276 0 G HA3 0.212 4.175 3.960 0.004 0.000 0.276 0 G C 0.654 175.397 174.900 -0.261 0.000 1.388 0 G CA 0.245 45.093 45.100 -0.419 0.000 1.050 0 G HN 0.686 nan 8.290 nan 0.000 0.520 1 S N -1.784 113.853 115.700 -0.105 0.000 2.557 1 S HA 0.463 4.935 4.470 0.004 0.000 0.223 1 S C 1.774 176.342 174.600 -0.052 0.000 0.969 1 S CA 1.094 59.250 58.200 -0.073 0.000 0.927 1 S CB -0.297 62.886 63.200 -0.028 0.000 0.806 1 S HN 0.901 nan 8.310 nan 0.000 0.489 2 E N 0.375 120.544 120.200 -0.051 0.000 2.077 2 E HA 0.139 4.492 4.350 0.004 0.000 0.193 2 E C 0.903 177.481 176.600 -0.037 0.000 0.989 2 E CA 1.041 57.421 56.400 -0.033 0.000 0.800 2 E CB -0.626 29.059 29.700 -0.024 0.000 0.746 2 E HN 0.612 nan 8.360 nan 0.000 0.452 3 L N 1.778 122.972 121.223 -0.049 0.000 2.313 3 L HA 0.460 4.803 4.340 0.004 0.000 0.282 3 L C 0.050 176.895 176.870 -0.041 0.000 1.092 3 L CA 0.115 54.931 54.840 -0.041 0.000 0.831 3 L CB 1.281 43.315 42.059 -0.042 0.000 1.159 3 L HN 0.318 nan 8.230 nan 0.000 0.442 4 S N 1.347 117.027 115.700 -0.034 0.000 2.720 4 S HA 0.438 4.910 4.470 0.004 0.000 0.287 4 S C 0.811 175.392 174.600 -0.033 0.000 1.168 4 S CA -0.094 58.086 58.200 -0.033 0.000 0.832 4 S CB 1.013 64.194 63.200 -0.031 0.000 1.166 4 S HN 0.668 nan 8.310 nan 0.000 0.493 5 S N 0.302 115.982 115.700 -0.033 0.000 2.419 5 S HA -0.055 4.418 4.470 0.004 0.000 0.233 5 S C 1.682 176.253 174.600 -0.049 0.000 1.016 5 S CA 0.934 59.110 58.200 -0.040 0.000 0.974 5 S CB -0.981 62.196 63.200 -0.039 0.000 0.786 5 S HN 0.594 nan 8.310 nan 0.000 0.492 6 L N 1.707 122.905 121.223 -0.042 0.000 2.093 6 L HA -0.037 4.305 4.340 0.004 0.000 0.208 6 L C 2.858 179.705 176.870 -0.038 0.000 1.085 6 L CA 1.587 56.401 54.840 -0.042 0.000 0.755 6 L CB -0.621 41.418 42.059 -0.034 0.000 0.904 6 L HN 0.643 nan 8.230 nan 0.000 0.435 7 T N -3.712 110.823 114.554 -0.033 0.000 3.054 7 T HA 0.362 4.714 4.350 0.004 0.000 0.255 7 T C 0.775 175.460 174.700 -0.025 0.000 1.035 7 T CA 0.087 62.171 62.100 -0.027 0.000 0.941 7 T CB 0.021 68.875 68.868 -0.023 0.000 1.026 7 T HN 0.139 nan 8.240 nan 0.000 0.533 8 A N 1.349 124.152 122.820 -0.029 0.000 2.540 8 A HA 0.452 4.774 4.320 0.004 0.000 0.239 8 A C 1.574 179.146 177.584 -0.020 0.000 1.061 8 A CA -0.297 51.726 52.037 -0.024 0.000 0.758 8 A CB 0.119 19.102 19.000 -0.028 0.000 0.991 8 A HN 0.243 nan 8.150 nan 0.000 0.502 9 V N 2.608 122.515 119.914 -0.011 0.000 2.379 9 V HA -0.078 4.044 4.120 0.004 0.000 0.245 9 V C 1.681 177.777 176.094 0.004 0.000 1.044 9 V CA 2.131 64.429 62.300 -0.004 0.000 1.036 9 V CB -0.580 31.245 31.823 0.002 0.000 0.664 9 V HN 0.895 nan 8.190 nan 0.000 0.453 10 S N 1.172 116.874 115.700 0.004 0.000 2.537 10 S HA 0.229 4.701 4.470 0.004 0.000 0.275 10 S C -1.147 173.458 174.600 0.007 0.000 1.272 10 S CA -1.276 56.935 58.200 0.018 0.000 1.050 10 S CB 1.370 64.568 63.200 -0.004 0.000 0.961 10 S HN 0.231 nan 8.310 nan 0.000 0.496 11 P HA 0.006 nan 4.420 nan 0.000 0.233 11 P C 1.324 178.675 177.300 0.085 0.000 1.167 11 P CA 0.388 63.499 63.100 0.018 0.000 0.770 11 P CB -0.057 31.698 31.700 0.092 0.000 0.837 12 V N 0.856 120.784 119.914 0.024 0.000 2.515 12 V HA -0.141 3.982 4.120 0.004 0.000 0.250 12 V C 1.837 177.917 176.094 -0.024 0.000 1.058 12 V CA 1.954 64.220 62.300 -0.057 0.000 1.064 12 V CB -0.893 30.749 31.823 -0.302 0.000 0.675 12 V HN 0.136 nan 8.190 nan 0.000 0.461 13 D N -0.646 119.738 120.400 -0.027 0.000 2.389 13 D HA 0.147 4.789 4.640 0.004 0.000 0.206 13 D C 1.488 177.771 176.300 -0.028 0.000 1.055 13 D CA 0.960 54.949 54.000 -0.018 0.000 0.856 13 D CB 0.881 41.671 40.800 -0.016 0.000 0.957 13 D HN 0.469 nan 8.370 nan 0.000 0.509 14 G N 0.742 109.513 108.800 -0.049 0.000 2.992 14 G HA2 -0.050 3.912 3.960 0.004 0.000 0.195 14 G HA3 -0.050 3.912 3.960 0.004 0.000 0.195 14 G C 1.280 176.095 174.900 -0.142 0.000 2.032 14 G CA -0.070 44.979 45.100 -0.084 0.000 0.831 14 G HN 0.008 nan 8.290 nan 0.000 0.647 15 R N -0.900 119.434 120.500 -0.277 0.000 2.117 15 R HA -0.130 4.212 4.340 0.004 0.000 0.243 15 R C 1.615 177.656 176.300 -0.432 0.000 1.143 15 R CA 1.682 57.509 56.100 -0.454 0.000 0.968 15 R CB -0.334 29.495 30.300 -0.785 0.000 0.863 15 R HN 0.520 nan 8.270 nan 0.000 0.444 16 Y N -1.212 119.080 120.300 -0.014 0.000 2.555 16 Y HA 0.348 4.901 4.550 0.004 0.000 0.259 16 Y C 1.819 177.704 175.900 -0.025 0.000 1.179 16 Y CA -0.110 57.979 58.100 -0.019 0.000 1.230 16 Y CB 0.043 38.487 38.460 -0.026 0.000 1.146 16 Y HN 0.126 nan 8.280 nan 0.000 0.526 17 G N 0.431 109.261 108.800 0.049 0.000 2.503 17 G HA2 -0.286 3.676 3.960 0.004 0.000 0.221 17 G HA3 -0.286 3.676 3.960 0.004 0.000 0.221 17 G C 1.270 176.197 174.900 0.045 0.000 1.131 17 G CA 1.486 46.605 45.100 0.033 0.000 0.756 17 G HN 0.270 nan 8.290 nan 0.000 0.572 18 D N 0.193 120.623 120.400 0.051 0.000 2.312 18 D HA -0.007 4.635 4.640 0.004 0.000 0.211 18 D C 2.313 178.657 176.300 0.073 0.000 0.964 18 D CA 0.579 54.611 54.000 0.054 0.000 0.877 18 D CB 0.069 40.897 40.800 0.047 0.000 0.924 18 D HN 0.220 nan 8.370 nan 0.000 0.515 19 K N 0.391 120.842 120.400 0.086 0.000 2.305 19 K HA 0.041 4.364 4.320 0.004 0.000 0.199 19 K C 1.611 178.253 176.600 0.070 0.000 1.047 19 K CA 0.324 56.658 56.287 0.078 0.000 0.976 19 K CB 0.527 33.061 32.500 0.056 0.000 0.765 19 K HN 0.200 nan 8.250 nan 0.000 0.474 20 V N -0.987 118.964 119.914 0.062 0.000 3.214 20 V HA 0.124 4.247 4.120 0.004 0.000 0.330 20 V C 1.744 177.886 176.094 0.080 0.000 1.403 20 V CA 0.416 62.752 62.300 0.060 0.000 1.143 20 V CB 0.057 31.889 31.823 0.015 0.000 1.098 20 V HN 0.106 nan 8.190 nan 0.000 0.463 21 S N 1.655 117.403 115.700 0.079 0.000 2.400 21 S HA -0.151 4.322 4.470 0.004 0.000 0.232 21 S C 2.075 176.725 174.600 0.084 0.000 1.025 21 S CA 1.615 59.856 58.200 0.069 0.000 0.993 21 S CB -0.585 62.648 63.200 0.055 0.000 0.808 21 S HN 1.206 nan 8.310 nan 0.000 0.478 22 A N 1.933 124.816 122.820 0.105 0.000 1.986 22 A HA 0.060 4.382 4.320 0.004 0.000 0.220 22 A C 2.293 179.956 177.584 0.132 0.000 1.171 22 A CA 1.570 53.674 52.037 0.112 0.000 0.640 22 A CB -0.809 18.270 19.000 0.132 0.000 0.811 22 A HN 0.612 nan 8.150 nan 0.000 0.451 23 L N -1.546 119.777 121.223 0.166 0.000 2.313 23 L HA -0.054 4.289 4.340 0.004 0.000 0.214 23 L C 2.610 179.610 176.870 0.217 0.000 1.119 23 L CA 0.518 55.509 54.840 0.251 0.000 0.809 23 L CB -0.454 41.783 42.059 0.297 0.000 0.933 23 L HN 0.350 nan 8.230 nan 0.000 0.449 24 R N 0.367 120.957 120.500 0.150 0.000 2.159 24 R HA -0.114 4.228 4.340 0.004 0.000 0.237 24 R C 2.105 178.501 176.300 0.162 0.000 1.131 24 R CA 1.283 57.464 56.100 0.135 0.000 0.982 24 R CB -0.460 29.884 30.300 0.073 0.000 0.868 24 R HN 0.393 nan 8.270 nan 0.000 0.453 25 G N -0.347 108.537 108.800 0.141 0.000 2.985 25 G HA2 0.013 3.975 3.960 0.004 0.000 0.209 25 G HA3 0.013 3.975 3.960 0.004 0.000 0.209 25 G C 1.181 176.164 174.900 0.138 0.000 1.165 25 G CA 0.026 45.229 45.100 0.172 0.000 0.776 25 G HN 0.162 nan 8.290 nan 0.000 0.541 26 I N -1.883 118.740 120.570 0.088 0.000 3.518 26 I HA 0.297 4.470 4.170 0.004 0.000 0.260 26 I C 1.277 177.309 176.117 -0.142 0.000 1.148 26 I CA 0.205 61.461 61.300 -0.074 0.000 1.440 26 I CB 0.308 38.052 38.000 -0.426 0.000 1.485 26 I HN -0.014 nan 8.210 nan 0.000 0.456 27 F N 1.395 121.450 119.950 0.175 0.000 2.704 27 F HA 0.203 4.732 4.527 0.004 0.000 0.304 27 F C 1.661 177.535 175.800 0.122 0.000 1.094 27 F CA -0.521 57.559 58.000 0.133 0.000 1.275 27 F CB -0.083 38.967 39.000 0.084 0.000 1.073 27 F HN -0.064 nan 8.300 nan 0.000 0.586 28 S N -0.488 115.381 115.700 0.283 0.000 2.617 28 S HA 0.026 4.498 4.470 0.004 0.000 0.259 28 S C 1.398 176.120 174.600 0.204 0.000 1.301 28 S CA -0.377 57.955 58.200 0.221 0.000 0.984 28 S CB 0.839 64.167 63.200 0.213 0.000 0.954 28 S HN 0.364 nan 8.310 nan 0.000 0.572 29 E N -0.283 120.022 120.200 0.173 0.000 2.110 29 E HA -0.182 4.170 4.350 0.004 0.000 0.193 29 E C 1.781 178.477 176.600 0.159 0.000 0.988 29 E CA 1.205 57.690 56.400 0.142 0.000 0.804 29 E CB -0.324 29.442 29.700 0.110 0.000 0.745 29 E HN 0.799 nan 8.360 nan 0.000 0.458 30 Y N 0.238 120.595 120.300 0.095 0.000 2.128 30 Y HA -0.197 4.356 4.550 0.004 0.000 0.284 30 Y C 2.070 178.037 175.900 0.112 0.000 1.154 30 Y CA 2.154 60.333 58.100 0.131 0.000 1.149 30 Y CB -0.684 37.839 38.460 0.105 0.000 0.976 30 Y HN 0.075 nan 8.280 nan 0.000 0.505 31 G N 0.718 109.597 108.800 0.132 0.000 2.418 31 G HA2 -0.250 3.713 3.960 0.004 0.000 0.217 31 G HA3 -0.250 3.713 3.960 0.004 0.000 0.217 31 G C 1.712 176.631 174.900 0.033 0.000 1.158 31 G CA 0.870 45.984 45.100 0.023 0.000 0.771 31 G HN 0.500 nan 8.290 nan 0.000 0.545 32 L N 0.035 121.317 121.223 0.098 0.000 2.017 32 L HA 0.023 4.365 4.340 0.004 0.000 0.208 32 L C 2.895 179.737 176.870 -0.047 0.000 1.073 32 L CA 1.147 56.049 54.840 0.104 0.000 0.745 32 L CB -0.261 41.859 42.059 0.103 0.000 0.894 32 L HN 0.220 nan 8.230 nan 0.000 0.432 33 L N 0.021 121.158 121.223 -0.143 0.000 2.042 33 L HA -0.289 4.053 4.340 0.004 0.000 0.210 33 L C 2.668 179.121 176.870 -0.695 0.000 1.076 33 L CA 1.636 56.305 54.840 -0.286 0.000 0.749 33 L CB -0.515 41.472 42.059 -0.119 0.000 0.893 33 L HN 0.310 nan 8.230 nan 0.000 0.432 34 K N 0.149 120.004 120.400 -0.908 0.000 2.026 34 K HA -0.192 4.131 4.320 0.004 0.000 0.208 34 K C 2.053 178.224 176.600 -0.715 0.000 1.048 34 K CA 1.643 57.204 56.287 -1.210 0.000 0.929 34 K CB -0.207 31.683 32.500 -1.016 0.000 0.713 34 K HN 0.011 nan 8.250 nan 0.000 0.439 35 F N 1.159 120.888 119.950 -0.369 0.000 2.171 35 F HA -0.067 4.463 4.527 0.004 0.000 0.300 35 F C 2.362 178.047 175.800 -0.191 0.000 1.090 35 F CA 1.301 59.163 58.000 -0.230 0.000 1.293 35 F CB -0.217 38.681 39.000 -0.170 0.000 1.013 35 F HN -0.007 nan 8.300 nan 0.000 0.486 36 R N -0.234 120.242 120.500 -0.040 0.000 2.081 36 R HA -0.126 4.216 4.340 0.004 0.000 0.235 36 R C 2.209 178.489 176.300 -0.033 0.000 1.131 36 R CA 1.455 57.533 56.100 -0.036 0.000 0.960 36 R CB -0.896 29.364 30.300 -0.067 0.000 0.856 36 R HN 0.149 nan 8.270 nan 0.000 0.436 37 V N 1.295 121.107 119.914 -0.170 0.000 2.287 37 V HA -0.314 3.808 4.120 0.004 0.000 0.248 37 V C 2.557 178.642 176.094 -0.016 0.000 1.053 37 V CA 2.050 64.285 62.300 -0.107 0.000 1.027 37 V CB -0.595 31.044 31.823 -0.307 0.000 0.646 37 V HN 0.428 nan 8.190 nan 0.000 0.447 38 Q N -0.208 119.551 119.800 -0.069 0.000 2.061 38 Q HA -0.212 4.131 4.340 0.004 0.000 0.204 38 Q C 2.231 178.311 176.000 0.133 0.000 0.984 38 Q CA 2.629 58.442 55.803 0.018 0.000 0.846 38 Q CB -0.164 28.568 28.738 -0.010 0.000 0.902 38 Q HN 0.506 nan 8.270 nan 0.000 0.421 39 V N 1.531 121.541 119.914 0.161 0.000 2.343 39 V HA -0.230 3.893 4.120 0.004 0.000 0.247 39 V C 2.342 178.660 176.094 0.374 0.000 1.051 39 V CA 2.023 64.493 62.300 0.284 0.000 1.036 39 V CB -0.612 31.349 31.823 0.230 0.000 0.654 39 V HN 0.388 nan 8.190 nan 0.000 0.451 40 E N -0.004 120.357 120.200 0.268 0.000 2.077 40 E HA -0.152 4.201 4.350 0.004 0.000 0.193 40 E C 2.324 179.135 176.600 0.351 0.000 0.989 40 E CA 1.244 57.829 56.400 0.309 0.000 0.800 40 E CB -0.324 29.524 29.700 0.248 0.000 0.746 40 E HN 0.489 nan 8.360 nan 0.000 0.452 41 V N 1.712 121.790 119.914 0.273 0.000 2.358 41 V HA -0.205 3.918 4.120 0.004 0.000 0.246 41 V C 2.358 178.630 176.094 0.296 0.000 1.047 41 V CA 1.368 63.813 62.300 0.242 0.000 1.035 41 V CB -0.340 31.577 31.823 0.156 0.000 0.658 41 V HN 0.129 nan 8.190 nan 0.000 0.452 42 R N -0.802 119.905 120.500 0.345 0.000 2.096 42 R HA -0.185 4.158 4.340 0.004 0.000 0.235 42 R C 2.028 178.702 176.300 0.622 0.000 1.127 42 R CA 1.557 57.917 56.100 0.433 0.000 0.968 42 R CB -0.983 29.554 30.300 0.394 0.000 0.861 42 R HN 0.734 nan 8.270 nan 0.000 0.440 43 W N 1.280 122.812 121.300 0.388 0.000 2.333 43 W HA -0.236 4.426 4.660 0.003 0.000 0.316 43 W C 1.776 178.394 176.519 0.166 0.000 1.215 43 W CA 1.047 58.414 57.345 0.038 0.000 1.278 43 W CB -0.339 29.076 29.460 -0.075 0.000 1.154 43 W HN 0.055 nan 8.180 nan 0.000 0.486 44 L N 1.826 123.204 121.223 0.258 0.000 2.012 44 L HA -0.275 4.067 4.340 0.004 0.000 0.210 44 L C 2.626 179.607 176.870 0.185 0.000 1.073 44 L CA 2.302 57.260 54.840 0.197 0.000 0.748 44 L CB -1.176 41.083 42.059 0.334 0.000 0.891 44 L HN 0.105 nan 8.230 nan 0.000 0.431 45 Q N -0.755 119.206 119.800 0.269 0.000 2.124 45 Q HA -0.275 4.067 4.340 0.004 0.000 0.202 45 Q C 2.281 178.329 176.000 0.079 0.000 0.977 45 Q CA 1.938 57.897 55.803 0.261 0.000 0.850 45 Q CB -0.224 28.665 28.738 0.253 0.000 0.901 45 Q HN 0.525 nan 8.270 nan 0.000 0.429 46 K N 0.839 121.262 120.400 0.038 0.000 2.103 46 K HA -0.100 4.223 4.320 0.004 0.000 0.204 46 K C 1.982 178.524 176.600 -0.098 0.000 1.052 46 K CA 0.598 56.838 56.287 -0.078 0.000 0.945 46 K CB 0.043 32.459 32.500 -0.141 0.000 0.722 46 K HN 0.129 nan 8.250 nan 0.000 0.443 47 L N 0.535 121.664 121.223 -0.157 0.000 2.012 47 L HA -0.186 4.157 4.340 0.004 0.000 0.210 47 L C 2.621 179.331 176.870 -0.267 0.000 1.073 47 L CA 1.361 56.075 54.840 -0.209 0.000 0.748 47 L CB -0.619 41.230 42.059 -0.350 0.000 0.891 47 L HN 0.262 nan 8.230 nan 0.000 0.431 48 A N 0.004 122.621 122.820 -0.337 0.000 1.908 48 A HA -0.177 4.146 4.320 0.004 0.000 0.218 48 A C 2.373 179.758 177.584 -0.332 0.000 1.181 48 A CA 1.905 53.625 52.037 -0.527 0.000 0.627 48 A CB -0.652 17.761 19.000 -0.978 0.000 0.818 48 A HN 0.425 nan 8.150 nan 0.000 0.445 49 A N -1.809 120.894 122.820 -0.194 0.000 2.208 49 A HA 0.175 4.497 4.320 0.004 0.000 0.209 49 A C 0.879 178.384 177.584 -0.132 0.000 1.161 49 A CA 0.380 52.331 52.037 -0.144 0.000 0.782 49 A CB -0.507 18.435 19.000 -0.096 0.000 0.816 49 A HN 0.647 nan 8.150 nan 0.000 0.477 50 H N -0.621 118.332 119.070 -0.195 0.000 2.668 50 H HA 0.517 5.075 4.556 0.004 0.000 0.303 50 H C 1.189 176.402 175.328 -0.193 0.000 1.074 50 H CA 0.179 56.124 56.048 -0.171 0.000 1.406 50 H CB 1.315 31.029 29.762 -0.080 0.000 1.442 50 H HN 0.110 nan 8.280 nan 0.000 0.482 51 A N 4.192 126.732 122.820 -0.468 0.000 2.067 51 A HA -0.045 4.278 4.320 0.004 0.000 0.219 51 A C 2.098 179.573 177.584 -0.182 0.000 1.158 51 A CA 1.312 53.174 52.037 -0.291 0.000 0.661 51 A CB -0.522 18.306 19.000 -0.287 0.000 0.801 51 A HN 0.768 nan 8.150 nan 0.000 0.452 52 A N -0.786 121.971 122.820 -0.105 0.000 2.195 52 A HA 0.386 4.708 4.320 0.004 0.000 0.210 52 A C 0.824 178.394 177.584 -0.023 0.000 1.165 52 A CA 0.028 52.065 52.037 -0.001 0.000 0.806 52 A CB -0.197 18.837 19.000 0.057 0.000 0.847 52 A HN 0.389 nan 8.150 nan 0.000 0.482 53 I N 0.572 121.084 120.570 -0.096 0.000 2.257 53 I HA 0.116 4.288 4.170 0.004 0.000 0.290 53 I C 0.748 176.749 176.117 -0.194 0.000 1.137 53 I CA -0.146 60.974 61.300 -0.300 0.000 1.255 53 I CB 0.779 38.462 38.000 -0.528 0.000 1.485 53 I HN 0.160 nan 8.210 nan 0.000 0.534 54 K N 2.474 122.838 120.400 -0.060 0.000 2.296 54 K HA -0.084 4.239 4.320 0.004 0.000 0.200 54 K C 1.278 177.805 176.600 -0.122 0.000 1.048 54 K CA 0.947 57.186 56.287 -0.080 0.000 0.966 54 K CB 0.204 32.692 32.500 -0.020 0.000 0.754 54 K HN 0.416 nan 8.250 nan 0.000 0.466 55 E N 0.074 120.201 120.200 -0.121 0.000 2.427 55 E HA -0.041 4.312 4.350 0.004 0.000 0.196 55 E C -0.368 175.941 176.600 -0.485 0.000 1.028 55 E CA 0.425 56.722 56.400 -0.171 0.000 0.864 55 E CB 0.462 30.202 29.700 0.067 0.000 0.813 55 E HN -0.082 nan 8.360 nan 0.000 0.514 56 V N 3.508 123.036 119.914 -0.644 0.000 2.257 56 V HA 0.235 4.357 4.120 0.004 0.000 0.269 56 V C -2.263 173.532 176.094 -0.497 0.000 1.040 56 V CA -1.923 59.959 62.300 -0.697 0.000 0.813 56 V CB 0.477 31.786 31.823 -0.857 0.000 1.065 56 V HN 0.016 nan 8.190 nan 0.000 0.457 57 P HA 0.193 nan 4.420 nan 0.000 0.271 57 P C 0.084 177.124 177.300 -0.434 0.000 1.218 57 P CA 0.055 62.971 63.100 -0.305 0.000 0.780 57 P CB 0.946 32.538 31.700 -0.181 0.000 0.901 58 A N 3.472 126.097 122.820 -0.324 0.000 2.565 58 A HA 0.091 4.413 4.320 0.004 0.000 0.237 58 A C 0.064 177.519 177.584 -0.215 0.000 1.053 58 A CA 0.150 52.004 52.037 -0.305 0.000 0.755 58 A CB -0.892 18.010 19.000 -0.164 0.000 0.980 58 A HN 0.458 nan 8.150 nan 0.000 0.506 59 F N 1.364 121.289 119.950 -0.041 0.000 2.412 59 F HA 0.436 4.965 4.527 0.004 0.000 0.348 59 F C 1.218 177.008 175.800 -0.015 0.000 1.102 59 F CA -0.004 57.983 58.000 -0.022 0.000 1.196 59 F CB 1.099 40.097 39.000 -0.004 0.000 1.144 59 F HN 0.775 nan 8.300 nan 0.000 0.541 60 A N 2.417 125.361 122.820 0.206 0.000 2.406 60 A HA 0.419 4.741 4.320 0.004 0.000 0.243 60 A C 1.286 178.927 177.584 0.095 0.000 1.082 60 A CA 0.171 52.272 52.037 0.107 0.000 0.786 60 A CB 0.006 19.049 19.000 0.071 0.000 1.029 60 A HN 1.023 nan 8.150 nan 0.000 0.495 61 A N 0.523 123.379 122.820 0.060 0.000 1.903 61 A HA -0.243 4.079 4.320 0.004 0.000 0.219 61 A C 1.750 179.358 177.584 0.041 0.000 1.191 61 A CA 2.595 54.660 52.037 0.047 0.000 0.638 61 A CB -0.891 18.128 19.000 0.032 0.000 0.823 61 A HN 0.900 nan 8.150 nan 0.000 0.451 62 D N -0.420 120.001 120.400 0.035 0.000 2.106 62 D HA -0.125 4.517 4.640 0.004 0.000 0.191 62 D C 2.250 178.565 176.300 0.026 0.000 0.997 62 D CA 1.937 55.955 54.000 0.029 0.000 0.834 62 D CB -0.379 40.430 40.800 0.016 0.000 0.956 62 D HN 0.393 nan 8.370 nan 0.000 0.448 63 A N 0.231 123.048 122.820 -0.004 0.000 1.877 63 A HA -0.144 4.179 4.320 0.004 0.000 0.216 63 A C 2.542 180.048 177.584 -0.130 0.000 1.186 63 A CA 1.206 53.183 52.037 -0.100 0.000 0.620 63 A CB -0.838 18.064 19.000 -0.164 0.000 0.822 63 A HN 0.320 nan 8.150 nan 0.000 0.443 64 I N -0.279 120.262 120.570 -0.049 0.000 2.151 64 I HA -0.277 3.896 4.170 0.004 0.000 0.243 64 I C 2.681 178.801 176.117 0.006 0.000 1.080 64 I CA 1.327 62.622 61.300 -0.009 0.000 1.339 64 I CB -0.577 37.465 38.000 0.070 0.000 1.039 64 I HN 0.428 nan 8.210 nan 0.000 0.409 65 G N -0.590 108.227 108.800 0.028 0.000 2.422 65 G HA2 -0.324 3.639 3.960 0.004 0.000 0.218 65 G HA3 -0.324 3.639 3.960 0.004 0.000 0.218 65 G C 1.620 176.547 174.900 0.046 0.000 1.146 65 G CA 0.658 45.779 45.100 0.035 0.000 0.769 65 G HN 0.385 nan 8.290 nan 0.000 0.547 66 Y N 0.992 121.260 120.300 -0.054 0.000 2.200 66 Y HA -0.009 4.543 4.550 0.004 0.000 0.290 66 Y C 2.617 178.487 175.900 -0.049 0.000 1.137 66 Y CA 1.279 59.348 58.100 -0.051 0.000 1.163 66 Y CB -0.117 38.303 38.460 -0.067 0.000 0.988 66 Y HN 0.107 nan 8.280 nan 0.000 0.518 67 L N -0.313 120.929 121.223 0.031 0.000 2.017 67 L HA -0.249 4.093 4.340 0.004 0.000 0.208 67 L C 2.055 178.905 176.870 -0.034 0.000 1.073 67 L CA 1.635 56.463 54.840 -0.020 0.000 0.745 67 L CB -0.666 41.366 42.059 -0.046 0.000 0.894 67 L HN 0.147 nan 8.230 nan 0.000 0.432 68 D N 0.187 120.574 120.400 -0.021 0.000 2.149 68 D HA -0.175 4.467 4.640 0.004 0.000 0.198 68 D C 2.180 178.460 176.300 -0.034 0.000 0.990 68 D CA 1.499 55.492 54.000 -0.012 0.000 0.839 68 D CB -0.060 40.740 40.800 0.000 0.000 0.948 68 D HN 0.334 nan 8.370 nan 0.000 0.460 69 A N 0.271 123.043 122.820 -0.078 0.000 1.968 69 A HA -0.072 4.251 4.320 0.004 0.000 0.217 69 A C 2.301 179.823 177.584 -0.104 0.000 1.169 69 A CA 0.530 52.508 52.037 -0.100 0.000 0.638 69 A CB -0.536 18.375 19.000 -0.149 0.000 0.812 69 A HN 0.193 nan 8.150 nan 0.000 0.446 70 I N -0.260 120.221 120.570 -0.150 0.000 2.163 70 I HA -0.252 3.921 4.170 0.004 0.000 0.243 70 I C 2.329 178.505 176.117 0.097 0.000 1.085 70 I CA 1.413 62.688 61.300 -0.042 0.000 1.347 70 I CB -0.440 37.535 38.000 -0.041 0.000 1.044 70 I HN 0.174 nan 8.210 nan 0.000 0.408 71 V N 1.004 120.944 119.914 0.043 0.000 2.270 71 V HA -0.242 3.881 4.120 0.004 0.000 0.245 71 V C 2.701 178.812 176.094 0.028 0.000 1.043 71 V CA 2.014 64.327 62.300 0.021 0.000 1.014 71 V CB -1.077 30.742 31.823 -0.007 0.000 0.645 71 V HN 0.479 nan 8.190 nan 0.000 0.447 72 A N 0.308 123.136 122.820 0.014 0.000 1.930 72 A HA -0.163 4.159 4.320 0.004 0.000 0.217 72 A C 1.967 179.580 177.584 0.049 0.000 1.175 72 A CA 1.929 53.974 52.037 0.014 0.000 0.627 72 A CB -0.653 18.346 19.000 -0.001 0.000 0.815 72 A HN 0.570 nan 8.150 nan 0.000 0.443 73 N N -1.357 117.377 118.700 0.058 0.000 2.251 73 N HA 0.189 4.931 4.740 0.004 0.000 0.217 73 N C -0.051 175.525 175.510 0.111 0.000 1.124 73 N CA -0.360 52.727 53.050 0.061 0.000 0.843 73 N CB -0.361 38.133 38.487 0.013 0.000 1.024 73 N HN 0.509 nan 8.380 nan 0.000 0.501 74 F N 3.176 123.133 119.950 0.011 0.000 2.612 74 F HA 0.100 4.630 4.527 0.005 0.000 0.389 74 F C 0.953 176.821 175.800 0.114 0.000 1.055 74 F CA -0.239 57.776 58.000 0.025 0.000 1.232 74 F CB 0.255 39.208 39.000 -0.079 0.000 1.044 74 F HN 0.158 nan 8.300 nan 0.000 0.560 75 S N 3.387 118.808 115.700 -0.465 0.000 2.689 75 S HA 0.378 4.850 4.470 0.004 0.000 0.306 75 S C 0.661 175.118 174.600 -0.240 0.000 1.104 75 S CA -0.715 57.369 58.200 -0.194 0.000 0.973 75 S CB 1.666 64.785 63.200 -0.134 0.000 1.121 75 S HN 0.754 nan 8.310 nan 0.000 0.523 76 E N 0.464 120.612 120.200 -0.086 0.000 2.153 76 E HA -0.180 4.172 4.350 0.004 0.000 0.194 76 E C 1.760 178.308 176.600 -0.087 0.000 0.988 76 E CA 1.252 57.614 56.400 -0.063 0.000 0.811 76 E CB -0.103 29.530 29.700 -0.112 0.000 0.746 76 E HN 0.851 nan 8.360 nan 0.000 0.466 77 E N 0.949 121.091 120.200 -0.095 0.000 2.077 77 E HA -0.234 4.118 4.350 0.004 0.000 0.193 77 E C 1.408 177.949 176.600 -0.097 0.000 0.989 77 E CA 1.362 57.729 56.400 -0.055 0.000 0.800 77 E CB 0.130 29.817 29.700 -0.023 0.000 0.746 77 E HN 0.144 nan 8.360 nan 0.000 0.452 78 D N 0.305 120.562 120.400 -0.238 0.000 2.104 78 D HA -0.176 4.467 4.640 0.004 0.000 0.194 78 D C 1.866 177.857 176.300 -0.515 0.000 0.994 78 D CA 1.479 55.263 54.000 -0.359 0.000 0.830 78 D CB -0.400 39.973 40.800 -0.711 0.000 0.959 78 D HN 0.325 nan 8.370 nan 0.000 0.452 79 A N 1.097 123.613 122.820 -0.505 0.000 1.908 79 A HA -0.091 4.231 4.320 0.004 0.000 0.218 79 A C 2.330 179.817 177.584 -0.162 0.000 1.181 79 A CA 2.354 54.272 52.037 -0.199 0.000 0.627 79 A CB -0.706 18.319 19.000 0.040 0.000 0.818 79 A HN 0.248 nan 8.150 nan 0.000 0.445 80 A N -0.385 122.380 122.820 -0.092 0.000 1.972 80 A HA -0.153 4.169 4.320 0.004 0.000 0.219 80 A C 2.235 179.789 177.584 -0.049 0.000 1.169 80 A CA 1.443 53.466 52.037 -0.024 0.000 0.635 80 A CB -0.447 18.647 19.000 0.157 0.000 0.810 80 A HN 0.561 nan 8.150 nan 0.000 0.446 81 R N -0.566 119.921 120.500 -0.021 0.000 2.073 81 R HA -0.079 4.264 4.340 0.004 0.000 0.234 81 R C 2.009 178.328 176.300 0.030 0.000 1.134 81 R CA 1.684 57.825 56.100 0.068 0.000 0.952 81 R CB -0.539 29.894 30.300 0.221 0.000 0.850 81 R HN 0.577 nan 8.270 nan 0.000 0.433 82 I N 1.105 121.614 120.570 -0.102 0.000 2.163 82 I HA -0.296 3.877 4.170 0.004 0.000 0.243 82 I C 2.231 178.285 176.117 -0.106 0.000 1.085 82 I CA 1.283 62.529 61.300 -0.090 0.000 1.347 82 I CB -0.238 37.643 38.000 -0.198 0.000 1.044 82 I HN 0.041 nan 8.210 nan 0.000 0.408 83 K N 0.343 120.590 120.400 -0.255 0.000 2.097 83 K HA -0.111 4.211 4.320 0.004 0.000 0.206 83 K C 2.123 178.559 176.600 -0.274 0.000 1.049 83 K CA 1.597 57.623 56.287 -0.434 0.000 0.933 83 K CB -0.807 31.003 32.500 -1.150 0.000 0.717 83 K HN 0.346 nan 8.250 nan 0.000 0.442 84 T N 2.078 116.544 114.554 -0.146 0.000 2.708 84 T HA -0.048 4.305 4.350 0.004 0.000 0.266 84 T C 2.098 176.830 174.700 0.053 0.000 1.037 84 T CA 1.028 63.148 62.100 0.033 0.000 1.146 84 T CB -0.191 68.737 68.868 0.100 0.000 0.865 84 T HN 0.125 nan 8.240 nan 0.000 0.435 85 I N 1.063 121.671 120.570 0.064 0.000 2.208 85 I HA -0.182 3.990 4.170 0.004 0.000 0.245 85 I C 2.725 178.902 176.117 0.100 0.000 1.097 85 I CA 1.400 62.764 61.300 0.106 0.000 1.363 85 I CB -0.372 37.733 38.000 0.175 0.000 1.051 85 I HN 0.339 nan 8.210 nan 0.000 0.413 86 E N 1.284 121.519 120.200 0.058 0.000 2.265 86 E HA -0.212 4.140 4.350 0.004 0.000 0.196 86 E C 2.239 178.875 176.600 0.060 0.000 0.996 86 E CA 0.759 57.193 56.400 0.055 0.000 0.832 86 E CB 0.102 29.803 29.700 0.002 0.000 0.756 86 E HN 0.415 nan 8.360 nan 0.000 0.491 87 R N -0.376 120.159 120.500 0.058 0.000 2.148 87 R HA -0.062 4.281 4.340 0.004 0.000 0.227 87 R C 2.052 178.395 176.300 0.073 0.000 1.103 87 R CA 1.498 57.642 56.100 0.075 0.000 0.983 87 R CB -0.112 30.246 30.300 0.097 0.000 0.874 87 R HN 0.174 nan 8.270 nan 0.000 0.451 88 T N -0.127 114.472 114.554 0.075 0.000 2.866 88 T HA -0.079 4.274 4.350 0.004 0.000 0.250 88 T C 2.029 176.783 174.700 0.089 0.000 1.033 88 T CA 1.694 63.837 62.100 0.071 0.000 1.145 88 T CB -0.135 68.766 68.868 0.055 0.000 0.866 88 T HN 0.438 nan 8.240 nan 0.000 0.434 89 T N 0.369 114.996 114.554 0.122 0.000 2.951 89 T HA -0.032 4.321 4.350 0.004 0.000 0.268 89 T C 1.117 175.899 174.700 0.138 0.000 1.073 89 T CA 1.118 63.309 62.100 0.150 0.000 1.134 89 T CB -0.694 68.297 68.868 0.204 0.000 0.884 89 T HN 0.577 nan 8.240 nan 0.000 0.479 90 N N 1.136 119.903 118.700 0.112 0.000 2.708 90 N HA -0.257 4.485 4.740 0.004 0.000 0.249 90 N C -0.799 174.784 175.510 0.122 0.000 1.097 90 N CA 0.499 53.605 53.050 0.093 0.000 0.710 90 N CB -0.912 37.624 38.487 0.081 0.000 1.032 90 N HN 0.755 nan 8.380 nan 0.000 0.551 91 H N -0.053 119.030 119.070 0.022 0.000 3.224 91 H HA 0.078 4.637 4.556 0.004 0.000 0.331 91 H C 0.067 175.386 175.328 -0.014 0.000 1.002 91 H CA -0.076 55.973 56.048 0.001 0.000 1.473 91 H CB 1.113 30.869 29.762 -0.011 0.000 1.830 91 H HN 0.299 nan 8.280 nan 0.000 0.485 92 D N 3.319 123.644 120.400 -0.126 0.000 2.123 92 D HA -0.116 4.527 4.640 0.004 0.000 0.200 92 D C 1.688 177.991 176.300 0.005 0.000 0.976 92 D CA 0.662 54.636 54.000 -0.045 0.000 0.831 92 D CB -0.056 40.699 40.800 -0.075 0.000 0.974 92 D HN 0.260 nan 8.370 nan 0.000 0.469 93 V N 0.140 120.064 119.914 0.017 0.000 2.453 93 V HA -0.165 3.958 4.120 0.004 0.000 0.247 93 V C 2.513 178.580 176.094 -0.045 0.000 1.048 93 V CA 1.583 63.894 62.300 0.017 0.000 1.049 93 V CB -0.628 31.213 31.823 0.031 0.000 0.672 93 V HN 0.109 nan 8.190 nan 0.000 0.457 94 K N 0.869 121.315 120.400 0.077 0.000 2.097 94 K HA -0.078 4.244 4.320 0.004 0.000 0.206 94 K C 2.111 178.579 176.600 -0.219 0.000 1.049 94 K CA 1.442 57.565 56.287 -0.273 0.000 0.933 94 K CB -0.530 31.742 32.500 -0.380 0.000 0.717 94 K HN 0.405 nan 8.250 nan 0.000 0.442 95 A N 0.056 122.892 122.820 0.027 0.000 1.908 95 A HA -0.138 4.185 4.320 0.004 0.000 0.218 95 A C 2.248 179.918 177.584 0.144 0.000 1.181 95 A CA 1.867 53.982 52.037 0.130 0.000 0.627 95 A CB -0.778 18.286 19.000 0.106 0.000 0.818 95 A HN 0.130 nan 8.150 nan 0.000 0.445 96 V N -0.014 119.945 119.914 0.074 0.000 2.295 96 V HA -0.293 3.830 4.120 0.004 0.000 0.246 96 V C 2.525 178.734 176.094 0.191 0.000 1.049 96 V CA 2.357 64.741 62.300 0.140 0.000 1.024 96 V CB -0.760 31.094 31.823 0.051 0.000 0.648 96 V HN 0.789 nan 8.190 nan 0.000 0.447 97 E N -0.492 119.707 120.200 -0.002 0.000 2.033 97 E HA -0.280 4.073 4.350 0.004 0.000 0.199 97 E C 2.204 178.842 176.600 0.062 0.000 1.011 97 E CA 2.244 58.614 56.400 -0.051 0.000 0.815 97 E CB -0.382 29.130 29.700 -0.313 0.000 0.755 97 E HN 0.747 nan 8.360 nan 0.000 0.451 98 Y N -0.740 119.618 120.300 0.096 0.000 2.256 98 Y HA -0.228 4.325 4.550 0.004 0.000 0.288 98 Y C 2.249 178.232 175.900 0.138 0.000 1.155 98 Y CA 0.674 58.834 58.100 0.100 0.000 1.203 98 Y CB -0.248 38.261 38.460 0.083 0.000 0.980 98 Y HN 0.254 nan 8.280 nan 0.000 0.530 99 F N 0.494 120.566 119.950 0.203 0.000 2.146 99 F HA -0.203 4.327 4.527 0.004 0.000 0.298 99 F C 1.724 177.618 175.800 0.156 0.000 1.096 99 F CA 1.457 59.552 58.000 0.158 0.000 1.275 99 F CB -0.575 38.509 39.000 0.140 0.000 1.008 99 F HN -0.112 nan 8.300 nan 0.000 0.480 100 L N 0.343 121.586 121.223 0.033 0.000 2.109 100 L HA -0.160 4.183 4.340 0.004 0.000 0.207 100 L C 2.453 179.313 176.870 -0.016 0.000 1.086 100 L CA 1.355 56.148 54.840 -0.079 0.000 0.760 100 L CB -0.672 41.471 42.059 0.139 0.000 0.910 100 L HN 0.058 nan 8.230 nan 0.000 0.437 101 K N -0.032 120.422 120.400 0.090 0.000 2.103 101 K HA -0.255 4.068 4.320 0.004 0.000 0.207 101 K C 2.033 178.684 176.600 0.086 0.000 1.048 101 K CA 1.639 58.006 56.287 0.133 0.000 0.930 101 K CB -0.119 32.505 32.500 0.206 0.000 0.716 101 K HN 0.302 nan 8.250 nan 0.000 0.444 102 E N 1.048 121.263 120.200 0.025 0.000 2.072 102 E HA -0.193 4.160 4.350 0.004 0.000 0.191 102 E C 1.887 178.441 176.600 -0.077 0.000 0.985 102 E CA 1.049 57.436 56.400 -0.021 0.000 0.801 102 E CB 0.247 29.938 29.700 -0.016 0.000 0.750 102 E HN 0.002 nan 8.360 nan 0.000 0.452 103 K N 0.320 120.599 120.400 -0.203 0.000 2.063 103 K HA -0.123 4.199 4.320 0.004 0.000 0.208 103 K C 2.112 178.749 176.600 0.062 0.000 1.048 103 K CA 1.506 57.698 56.287 -0.158 0.000 0.928 103 K CB -0.293 31.980 32.500 -0.378 0.000 0.713 103 K HN 0.317 nan 8.250 nan 0.000 0.442 104 V N -2.638 117.316 119.914 0.066 0.000 3.649 104 V HA 0.247 4.370 4.120 0.004 0.000 0.275 104 V C 1.943 178.057 176.094 0.033 0.000 1.281 104 V CA 0.943 63.296 62.300 0.090 0.000 1.143 104 V CB -0.224 31.668 31.823 0.115 0.000 0.892 104 V HN 0.072 nan 8.190 nan 0.000 0.441 105 A N 2.337 125.161 122.820 0.007 0.000 1.986 105 A HA -0.240 4.083 4.320 0.004 0.000 0.220 105 A C 2.137 179.571 177.584 -0.249 0.000 1.171 105 A CA 2.167 54.120 52.037 -0.140 0.000 0.640 105 A CB -0.431 18.488 19.000 -0.135 0.000 0.811 105 A HN 0.890 nan 8.150 nan 0.000 0.451 106 E N -1.336 118.770 120.200 -0.157 0.000 2.385 106 E HA 0.135 4.487 4.350 0.004 0.000 0.194 106 E C -0.382 176.107 176.600 -0.185 0.000 1.013 106 E CA -0.010 56.295 56.400 -0.158 0.000 0.866 106 E CB -0.078 29.555 29.700 -0.112 0.000 0.832 106 E HN 0.414 nan 8.360 nan 0.000 0.500 107 I N 3.431 123.862 120.570 -0.231 0.000 2.291 107 I HA 0.133 4.305 4.170 0.004 0.000 0.290 107 I C -1.705 174.364 176.117 -0.080 0.000 1.050 107 I CA -3.160 57.994 61.300 -0.243 0.000 1.245 107 I CB 1.452 39.170 38.000 -0.469 0.000 1.405 107 I HN -0.091 nan 8.210 nan 0.000 0.478 108 P HA -0.207 nan 4.420 nan 0.000 0.218 108 P C 1.293 178.639 177.300 0.077 0.000 1.149 108 P CA 1.151 64.283 63.100 0.054 0.000 0.817 108 P CB 0.437 32.154 31.700 0.029 0.000 0.785 109 E N 0.010 120.231 120.200 0.035 0.000 2.110 109 E HA -0.126 4.226 4.350 0.004 0.000 0.193 109 E C 2.039 178.706 176.600 0.111 0.000 0.988 109 E CA 0.836 57.278 56.400 0.070 0.000 0.804 109 E CB -0.350 29.384 29.700 0.057 0.000 0.745 109 E HN 0.202 nan 8.360 nan 0.000 0.458 110 L N -0.557 120.692 121.223 0.044 0.000 2.162 110 L HA -0.065 4.277 4.340 0.004 0.000 0.205 110 L C 2.588 179.539 176.870 0.135 0.000 1.086 110 L CA 0.936 55.811 54.840 0.059 0.000 0.778 110 L CB -0.463 41.567 42.059 -0.048 0.000 0.928 110 L HN 0.233 nan 8.230 nan 0.000 0.446 111 H N 0.751 119.838 119.070 0.028 0.000 2.456 111 H HA -0.104 4.455 4.556 0.004 0.000 0.296 111 H C 2.072 177.451 175.328 0.085 0.000 1.079 111 H CA 1.170 57.247 56.048 0.047 0.000 1.322 111 H CB 0.179 29.949 29.762 0.013 0.000 1.388 111 H HN 0.268 nan 8.280 nan 0.000 0.538 112 A N 0.247 123.086 122.820 0.031 0.000 2.019 112 A HA -0.058 4.264 4.320 0.004 0.000 0.219 112 A C 1.980 179.602 177.584 0.062 0.000 1.164 112 A CA 1.651 53.693 52.037 0.007 0.000 0.644 112 A CB -0.521 18.516 19.000 0.062 0.000 0.805 112 A HN 0.478 nan 8.150 nan 0.000 0.449 113 V N -3.279 116.720 119.914 0.140 0.000 3.121 113 V HA 0.289 4.412 4.120 0.004 0.000 0.344 113 V C 1.406 177.699 176.094 0.332 0.000 1.390 113 V CA 0.717 63.184 62.300 0.278 0.000 1.177 113 V CB -0.562 31.378 31.823 0.195 0.000 1.163 113 V HN 0.345 nan 8.190 nan 0.000 0.484 114 S N 1.304 117.103 115.700 0.164 0.000 2.382 114 S HA -0.174 4.299 4.470 0.004 0.000 0.228 114 S C 1.756 176.450 174.600 0.156 0.000 1.027 114 S CA 1.833 60.117 58.200 0.139 0.000 0.991 114 S CB -0.210 63.001 63.200 0.019 0.000 0.823 114 S HN 0.723 nan 8.310 nan 0.000 0.469 115 E N 0.100 120.359 120.200 0.100 0.000 2.511 115 E HA 0.035 4.387 4.350 0.004 0.000 0.196 115 E C 0.691 177.261 176.600 -0.050 0.000 1.066 115 E CA 0.318 56.721 56.400 0.006 0.000 0.871 115 E CB -0.234 29.413 29.700 -0.088 0.000 0.863 115 E HN 0.676 nan 8.360 nan 0.000 0.520 116 F N 0.068 120.114 119.950 0.160 0.000 2.765 116 F HA 0.191 4.721 4.527 0.004 0.000 0.302 116 F C 1.083 177.056 175.800 0.287 0.000 1.111 116 F CA -0.176 57.942 58.000 0.196 0.000 1.359 116 F CB 0.105 39.110 39.000 0.008 0.000 1.097 116 F HN -0.153 nan 8.300 nan 0.000 0.577 117 I N 0.544 121.347 120.570 0.388 0.000 2.533 117 I HA -0.045 4.128 4.170 0.004 0.000 0.284 117 I C 0.738 177.093 176.117 0.398 0.000 1.109 117 I CA 0.413 61.933 61.300 0.367 0.000 1.412 117 I CB -0.029 38.131 38.000 0.267 0.000 1.396 117 I HN 0.286 nan 8.210 nan 0.000 0.543 118 H N 4.254 123.506 119.070 0.303 0.000 2.969 118 H HA -0.252 4.307 4.556 0.004 0.000 0.269 118 H C -0.362 175.063 175.328 0.162 0.000 1.230 118 H CA 0.031 56.169 56.048 0.149 0.000 1.123 118 H CB -1.594 28.179 29.762 0.018 0.000 1.289 118 H HN 0.462 nan 8.280 nan 0.000 0.364 119 F N 0.821 120.921 119.950 0.250 0.000 2.543 119 F HA 0.357 4.886 4.527 0.004 0.000 0.375 119 F C 1.460 177.231 175.800 -0.049 0.000 1.075 119 F CA 1.265 59.347 58.000 0.138 0.000 1.225 119 F CB -0.062 39.111 39.000 0.290 0.000 1.099 119 F HN 0.451 nan 8.300 nan 0.000 0.561 120 A N 2.628 124.862 122.820 -0.977 0.000 3.721 120 A HA -0.306 4.016 4.320 0.004 0.000 0.270 120 A C 0.805 177.912 177.584 -0.795 0.000 1.036 120 A CA 1.028 52.401 52.037 -1.106 0.000 1.102 120 A CB -2.731 15.262 19.000 -1.679 0.000 1.100 120 A HN 0.735 nan 8.150 nan 0.000 0.887 121 C N -0.049 118.817 119.300 -0.723 0.000 2.604 121 C HA 0.631 5.094 4.460 0.004 0.000 0.396 121 C C 1.169 175.826 174.990 -0.554 0.000 1.282 121 C CA 0.670 59.214 59.018 -0.791 0.000 2.292 121 C CB 0.854 27.821 27.740 -1.287 0.000 2.633 121 C HN 0.711 nan 8.230 nan 0.000 0.620 122 T N 0.371 114.732 114.554 -0.322 0.000 2.945 122 T HA 0.219 4.572 4.350 0.004 0.000 0.286 122 T C 1.137 175.851 174.700 0.024 0.000 1.025 122 T CA -0.379 61.668 62.100 -0.087 0.000 1.039 122 T CB 1.186 70.010 68.868 -0.074 0.000 1.068 122 T HN 0.756 nan 8.240 nan 0.000 0.497 123 S N 2.240 118.038 115.700 0.163 0.000 2.380 123 S HA -0.134 4.338 4.470 0.004 0.000 0.229 123 S C 1.821 176.463 174.600 0.070 0.000 1.043 123 S CA 1.258 59.559 58.200 0.169 0.000 1.038 123 S CB -0.218 63.082 63.200 0.167 0.000 0.872 123 S HN 0.706 nan 8.310 nan 0.000 0.456 124 E N 1.113 121.334 120.200 0.036 0.000 2.268 124 E HA -0.086 4.267 4.350 0.004 0.000 0.195 124 E C 1.493 178.087 176.600 -0.010 0.000 0.995 124 E CA 0.551 56.962 56.400 0.020 0.000 0.836 124 E CB -0.438 29.279 29.700 0.029 0.000 0.763 124 E HN 0.477 nan 8.360 nan 0.000 0.491 125 D N 0.526 120.894 120.400 -0.055 0.000 2.149 125 D HA -0.146 4.497 4.640 0.004 0.000 0.198 125 D C 1.815 178.083 176.300 -0.053 0.000 0.990 125 D CA 0.723 54.667 54.000 -0.093 0.000 0.839 125 D CB 0.074 40.726 40.800 -0.246 0.000 0.948 125 D HN 0.179 nan 8.370 nan 0.000 0.460 126 I N 1.046 121.594 120.570 -0.036 0.000 2.339 126 I HA -0.110 4.063 4.170 0.004 0.000 0.245 126 I C 1.907 177.996 176.117 -0.046 0.000 1.096 126 I CA 0.675 61.976 61.300 0.002 0.000 1.408 126 I CB -1.087 36.950 38.000 0.062 0.000 1.092 126 I HN -0.051 nan 8.210 nan 0.000 0.423 127 N N 1.923 120.574 118.700 -0.081 0.000 2.084 127 N HA -0.183 4.560 4.740 0.004 0.000 0.190 127 N C 1.577 176.879 175.510 -0.346 0.000 1.030 127 N CA 1.597 54.500 53.050 -0.245 0.000 0.849 127 N CB -0.711 37.699 38.487 -0.129 0.000 1.012 127 N HN 0.545 nan 8.380 nan 0.000 0.423 128 N N 1.488 120.145 118.700 -0.072 0.000 2.188 128 N HA -0.127 4.616 4.740 0.004 0.000 0.184 128 N C 1.758 177.286 175.510 0.031 0.000 1.018 128 N CA 0.761 53.854 53.050 0.072 0.000 0.858 128 N CB -0.545 38.013 38.487 0.118 0.000 0.989 128 N HN 0.255 nan 8.380 nan 0.000 0.426 129 L N 0.728 121.947 121.223 -0.007 0.000 2.109 129 L HA -0.034 4.309 4.340 0.004 0.000 0.207 129 L C 2.617 179.438 176.870 -0.082 0.000 1.086 129 L CA 0.720 55.558 54.840 -0.003 0.000 0.760 129 L CB -0.336 41.763 42.059 0.066 0.000 0.910 129 L HN 0.148 nan 8.230 nan 0.000 0.437 130 S N -1.025 114.588 115.700 -0.146 0.000 2.356 130 S HA -0.220 4.252 4.470 0.004 0.000 0.223 130 S C 1.801 176.208 174.600 -0.322 0.000 1.032 130 S CA 1.380 59.440 58.200 -0.234 0.000 1.005 130 S CB -0.464 62.614 63.200 -0.202 0.000 0.867 130 S HN 0.547 nan 8.310 nan 0.000 0.449 131 H N 1.043 120.056 119.070 -0.095 0.000 2.387 131 H HA 0.057 4.616 4.556 0.004 0.000 0.299 131 H C 2.453 177.751 175.328 -0.050 0.000 1.090 131 H CA 0.852 56.865 56.048 -0.058 0.000 1.332 131 H CB -0.180 29.608 29.762 0.043 0.000 1.386 131 H HN 0.432 nan 8.280 nan 0.000 0.516 132 A N 1.118 124.001 122.820 0.106 0.000 1.883 132 A HA -0.155 4.168 4.320 0.004 0.000 0.217 132 A C 2.321 179.840 177.584 -0.109 0.000 1.186 132 A CA 1.320 53.389 52.037 0.053 0.000 0.624 132 A CB -0.786 18.199 19.000 -0.025 0.000 0.822 132 A HN 0.300 nan 8.150 nan 0.000 0.444 133 L N -1.372 119.695 121.223 -0.260 0.000 2.083 133 L HA -0.217 4.125 4.340 0.004 0.000 0.209 133 L C 2.853 179.350 176.870 -0.622 0.000 1.083 133 L CA 1.519 56.114 54.840 -0.408 0.000 0.752 133 L CB -0.466 41.309 42.059 -0.473 0.000 0.899 133 L HN 0.423 nan 8.230 nan 0.000 0.433 134 M N -0.685 118.421 119.600 -0.824 0.000 2.086 134 M HA -0.240 4.243 4.480 0.004 0.000 0.261 134 M C 2.250 178.374 176.300 -0.294 0.000 1.067 134 M CA 1.875 56.754 55.300 -0.701 0.000 1.116 134 M CB -0.417 31.838 32.600 -0.575 0.000 1.348 134 M HN 0.173 nan 8.290 nan 0.000 0.407 135 L N -0.309 120.893 121.223 -0.034 0.000 2.056 135 L HA -0.207 4.135 4.340 0.004 0.000 0.207 135 L C 2.592 179.491 176.870 0.049 0.000 1.078 135 L CA 1.252 56.173 54.840 0.134 0.000 0.749 135 L CB -0.668 41.500 42.059 0.181 0.000 0.901 135 L HN 0.310 nan 8.230 nan 0.000 0.433 136 K N -0.280 120.107 120.400 -0.022 0.000 2.057 136 K HA -0.162 4.161 4.320 0.004 0.000 0.207 136 K C 2.022 178.598 176.600 -0.040 0.000 1.049 136 K CA 1.831 58.095 56.287 -0.039 0.000 0.931 136 K CB -0.018 32.444 32.500 -0.063 0.000 0.714 136 K HN 0.230 nan 8.250 nan 0.000 0.440 137 T N 0.817 115.337 114.554 -0.055 0.000 2.708 137 T HA -0.137 4.216 4.350 0.004 0.000 0.266 137 T C 1.893 176.589 174.700 -0.006 0.000 1.037 137 T CA 1.379 63.467 62.100 -0.020 0.000 1.146 137 T CB -0.357 68.524 68.868 0.021 0.000 0.865 137 T HN 0.398 nan 8.240 nan 0.000 0.435 138 A N 1.765 124.592 122.820 0.011 0.000 1.883 138 A HA -0.176 4.146 4.320 0.004 0.000 0.217 138 A C 2.298 179.906 177.584 0.040 0.000 1.186 138 A CA 2.102 54.205 52.037 0.110 0.000 0.624 138 A CB -0.674 18.532 19.000 0.344 0.000 0.822 138 A HN 0.457 nan 8.150 nan 0.000 0.444 139 R N -0.471 120.025 120.500 -0.006 0.000 2.080 139 R HA -0.175 4.167 4.340 0.004 0.000 0.236 139 R C 1.435 177.647 176.300 -0.147 0.000 1.137 139 R CA 2.064 58.094 56.100 -0.117 0.000 0.943 139 R CB -0.351 29.877 30.300 -0.119 0.000 0.846 139 R HN 0.461 nan 8.270 nan 0.000 0.431 140 D N -0.203 120.143 120.400 -0.091 0.000 2.194 140 D HA -0.093 4.549 4.640 0.004 0.000 0.204 140 D C 1.395 177.660 176.300 -0.058 0.000 0.964 140 D CA 1.185 55.136 54.000 -0.081 0.000 0.846 140 D CB 0.083 40.851 40.800 -0.053 0.000 0.962 140 D HN 0.475 nan 8.370 nan 0.000 0.490 141 E N -0.416 119.763 120.200 -0.035 0.000 2.389 141 E HA 0.055 4.408 4.350 0.004 0.000 0.199 141 E C 1.565 178.154 176.600 -0.020 0.000 0.978 141 E CA 0.117 56.504 56.400 -0.021 0.000 0.912 141 E CB 1.191 30.892 29.700 0.002 0.000 0.907 141 E HN 0.059 nan 8.360 nan 0.000 0.494 142 V N 0.189 120.107 119.914 0.006 0.000 3.134 142 V HA 0.014 4.136 4.120 0.004 0.000 0.222 142 V C 1.974 178.131 176.094 0.105 0.000 1.247 142 V CA 0.116 62.461 62.300 0.076 0.000 1.281 142 V CB -0.193 31.730 31.823 0.166 0.000 1.169 142 V HN 0.073 nan 8.190 nan 0.000 0.512 143 I N 0.497 121.069 120.570 0.004 0.000 2.090 143 I HA -0.231 3.941 4.170 0.004 0.000 0.236 143 I C 2.419 178.281 176.117 -0.426 0.000 1.064 143 I CA 1.909 63.105 61.300 -0.174 0.000 1.324 143 I CB -0.366 37.400 38.000 -0.389 0.000 1.044 143 I HN 0.212 nan 8.210 nan 0.000 0.399 144 L N 0.253 121.192 121.223 -0.474 0.000 2.083 144 L HA -0.146 4.197 4.340 0.004 0.000 0.209 144 L C -0.309 176.568 176.870 0.012 0.000 1.083 144 L CA 1.508 56.116 54.840 -0.386 0.000 0.752 144 L CB -1.918 39.882 42.059 -0.432 0.000 0.899 144 L HN 0.195 nan 8.230 nan 0.000 0.433 145 P HA -0.206 nan 4.420 nan 0.000 0.215 145 P C 1.318 178.623 177.300 0.009 0.000 1.153 145 P CA 1.541 64.631 63.100 -0.017 0.000 0.853 145 P CB -0.047 31.576 31.700 -0.127 0.000 0.788 146 Y N -2.429 117.926 120.300 0.092 0.000 2.181 146 Y HA -0.215 4.338 4.550 0.004 0.000 0.288 146 Y C 2.307 178.296 175.900 0.148 0.000 1.146 146 Y CA 0.636 58.823 58.100 0.145 0.000 1.164 146 Y CB -0.742 37.884 38.460 0.276 0.000 0.982 146 Y HN -0.031 nan 8.280 nan 0.000 0.515 147 W N 0.099 121.364 121.300 -0.060 0.000 2.358 147 W HA -0.174 4.488 4.660 0.003 0.000 0.303 147 W C 2.589 179.142 176.519 0.057 0.000 1.208 147 W CA 1.155 58.407 57.345 -0.154 0.000 1.274 147 W CB -1.077 28.209 29.460 -0.290 0.000 1.138 147 W HN -0.044 nan 8.180 nan 0.000 0.515 148 R N 0.860 121.562 120.500 0.336 0.000 2.091 148 R HA -0.190 4.153 4.340 0.004 0.000 0.238 148 R C 2.044 178.389 176.300 0.075 0.000 1.136 148 R CA 2.049 58.214 56.100 0.109 0.000 0.959 148 R CB -1.006 29.340 30.300 0.077 0.000 0.856 148 R HN 0.311 nan 8.270 nan 0.000 0.437 149 Q N -0.408 119.461 119.800 0.114 0.000 2.084 149 Q HA -0.132 4.211 4.340 0.004 0.000 0.202 149 Q C 2.225 178.282 176.000 0.096 0.000 0.978 149 Q CA 1.739 57.603 55.803 0.102 0.000 0.844 149 Q CB -0.161 28.666 28.738 0.148 0.000 0.898 149 Q HN 0.334 nan 8.270 nan 0.000 0.426 150 L N 0.179 121.476 121.223 0.123 0.000 2.027 150 L HA -0.199 4.144 4.340 0.004 0.000 0.206 150 L C 2.341 179.203 176.870 -0.014 0.000 1.074 150 L CA 0.979 55.854 54.840 0.059 0.000 0.745 150 L CB -0.386 41.722 42.059 0.082 0.000 0.898 150 L HN 0.228 nan 8.230 nan 0.000 0.433 151 I N -0.039 120.542 120.570 0.019 0.000 2.118 151 I HA -0.341 3.832 4.170 0.004 0.000 0.241 151 I C 2.101 178.190 176.117 -0.047 0.000 1.070 151 I CA 1.437 62.716 61.300 -0.034 0.000 1.327 151 I CB -0.446 37.536 38.000 -0.031 0.000 1.034 151 I HN 0.286 nan 8.210 nan 0.000 0.405 152 D N 0.821 121.204 120.400 -0.028 0.000 2.144 152 D HA -0.121 4.521 4.640 0.004 0.000 0.199 152 D C 2.195 178.485 176.300 -0.016 0.000 0.984 152 D CA 1.497 55.482 54.000 -0.025 0.000 0.834 152 D CB -0.568 40.222 40.800 -0.017 0.000 0.955 152 D HN 0.407 nan 8.370 nan 0.000 0.465 153 G N 0.525 109.322 108.800 -0.004 0.000 2.418 153 G HA2 -0.190 3.773 3.960 0.004 0.000 0.217 153 G HA3 -0.190 3.773 3.960 0.004 0.000 0.217 153 G C 1.763 176.660 174.900 -0.005 0.000 1.158 153 G CA 0.298 45.404 45.100 0.009 0.000 0.771 153 G HN 0.269 nan 8.290 nan 0.000 0.545 154 I N 0.119 120.653 120.570 -0.060 0.000 2.286 154 I HA -0.062 4.110 4.170 0.004 0.000 0.245 154 I C 2.717 178.817 176.117 -0.027 0.000 1.104 154 I CA 0.858 62.108 61.300 -0.085 0.000 1.397 154 I CB -0.103 37.727 38.000 -0.284 0.000 1.072 154 I HN 0.069 nan 8.210 nan 0.000 0.417 155 K N 0.396 120.775 120.400 -0.034 0.000 2.152 155 K HA -0.258 4.064 4.320 0.004 0.000 0.206 155 K C 1.608 178.198 176.600 -0.017 0.000 1.048 155 K CA 1.859 58.136 56.287 -0.016 0.000 0.933 155 K CB -0.205 32.282 32.500 -0.021 0.000 0.721 155 K HN 0.233 nan 8.250 nan 0.000 0.447 156 D N 0.586 120.971 120.400 -0.024 0.000 2.183 156 D HA -0.046 4.597 4.640 0.004 0.000 0.203 156 D C 1.695 177.945 176.300 -0.082 0.000 0.969 156 D CA 0.598 54.572 54.000 -0.043 0.000 0.842 156 D CB 0.158 40.938 40.800 -0.032 0.000 0.957 156 D HN 0.047 nan 8.370 nan 0.000 0.484 157 L N -0.044 121.156 121.223 -0.038 0.000 2.083 157 L HA -0.088 4.254 4.340 0.004 0.000 0.209 157 L C 2.502 179.368 176.870 -0.006 0.000 1.083 157 L CA 0.998 55.814 54.840 -0.040 0.000 0.752 157 L CB -0.487 41.675 42.059 0.172 0.000 0.899 157 L HN 0.058 nan 8.230 nan 0.000 0.433 158 A N -0.069 122.772 122.820 0.036 0.000 1.877 158 A HA -0.149 4.174 4.320 0.004 0.000 0.216 158 A C 2.338 179.931 177.584 0.015 0.000 1.186 158 A CA 1.819 53.888 52.037 0.055 0.000 0.620 158 A CB -0.820 18.205 19.000 0.042 0.000 0.822 158 A HN 0.171 nan 8.150 nan 0.000 0.443 159 V N 0.048 119.945 119.914 -0.028 0.000 2.261 159 V HA -0.353 3.769 4.120 0.004 0.000 0.246 159 V C 2.654 178.697 176.094 -0.085 0.000 1.047 159 V CA 2.351 64.625 62.300 -0.043 0.000 1.015 159 V CB -1.118 30.678 31.823 -0.044 0.000 0.642 159 V HN 0.652 nan 8.190 nan 0.000 0.446 160 Q N -1.129 118.543 119.800 -0.213 0.000 2.152 160 Q HA -0.194 4.148 4.340 0.004 0.000 0.206 160 Q C 1.531 177.395 176.000 -0.227 0.000 0.985 160 Q CA 2.097 57.677 55.803 -0.372 0.000 0.863 160 Q CB -0.157 28.064 28.738 -0.861 0.000 0.904 160 Q HN 0.791 nan 8.270 nan 0.000 0.422 161 Y N -0.360 119.968 120.300 0.047 0.000 2.636 161 Y HA 0.197 4.749 4.550 0.004 0.000 0.260 161 Y C 1.649 177.549 175.900 -0.001 0.000 1.177 161 Y CA -0.830 57.286 58.100 0.027 0.000 1.209 161 Y CB 0.340 38.837 38.460 0.062 0.000 1.166 161 Y HN 0.099 nan 8.280 nan 0.000 0.531 162 R N 0.573 121.139 120.500 0.110 0.000 2.133 162 R HA -0.213 4.129 4.340 0.004 0.000 0.247 162 R C 0.484 176.804 176.300 0.034 0.000 1.151 162 R CA 2.199 58.332 56.100 0.055 0.000 0.971 162 R CB -0.569 29.747 30.300 0.025 0.000 0.866 162 R HN 0.319 nan 8.270 nan 0.000 0.447 163 D N 0.351 120.773 120.400 0.036 0.000 2.479 163 D HA 0.123 4.765 4.640 0.004 0.000 0.218 163 D C 0.220 176.513 176.300 -0.012 0.000 1.177 163 D CA -0.411 53.592 54.000 0.006 0.000 0.830 163 D CB -0.070 40.734 40.800 0.006 0.000 1.014 163 D HN 0.280 nan 8.370 nan 0.000 0.503 164 I N 1.911 122.475 120.570 -0.010 0.000 2.322 164 I HA 0.219 4.392 4.170 0.004 0.000 0.292 164 I C -2.198 173.846 176.117 -0.122 0.000 1.060 164 I CA -1.879 59.379 61.300 -0.069 0.000 1.309 164 I CB 0.789 38.730 38.000 -0.098 0.000 1.415 164 I HN -0.302 nan 8.210 nan 0.000 0.492 165 P HA 0.148 nan 4.420 nan 0.000 0.271 165 P C -0.895 176.277 177.300 -0.214 0.000 1.218 165 P CA -0.293 62.718 63.100 -0.149 0.000 0.780 165 P CB 0.787 32.409 31.700 -0.129 0.000 0.901 166 L N 3.603 124.696 121.223 -0.217 0.000 2.410 166 L HA 0.481 4.823 4.340 0.004 0.000 0.270 166 L C -1.304 175.449 176.870 -0.196 0.000 0.983 166 L CA -1.063 53.606 54.840 -0.285 0.000 0.822 166 L CB 1.672 43.548 42.059 -0.306 0.000 1.285 166 L HN 0.093 nan 8.230 nan 0.000 0.409 167 L N 4.430 125.543 121.223 -0.183 0.000 2.485 167 L HA 0.345 4.688 4.340 0.004 0.000 0.279 167 L C 0.202 177.060 176.870 -0.020 0.000 1.124 167 L CA 0.826 55.618 54.840 -0.080 0.000 0.888 167 L CB 0.070 42.108 42.059 -0.036 0.000 1.217 167 L HN 0.820 nan 8.230 nan 0.000 0.464 168 S N 5.795 121.489 115.700 -0.011 0.000 2.584 168 S HA 0.416 4.888 4.470 0.004 0.000 0.270 168 S C 0.016 174.662 174.600 0.076 0.000 1.346 168 S CA -0.471 57.751 58.200 0.036 0.000 1.018 168 S CB 0.424 63.633 63.200 0.015 0.000 0.899 168 S HN 0.544 nan 8.310 nan 0.000 0.542 169 R N 1.624 122.186 120.500 0.104 0.000 2.476 169 R HA 0.423 4.766 4.340 0.004 0.000 0.305 169 R C -0.839 175.512 176.300 0.085 0.000 0.965 169 R CA -0.504 55.658 56.100 0.102 0.000 0.867 169 R CB 1.725 32.096 30.300 0.120 0.000 1.176 169 R HN 0.795 nan 8.270 nan 0.000 0.447 170 T N -1.297 113.321 114.554 0.106 0.000 2.824 170 T HA 0.296 4.649 4.350 0.004 0.000 0.282 170 T C 0.394 175.231 174.700 0.228 0.000 0.993 170 T CA -0.659 61.508 62.100 0.111 0.000 0.967 170 T CB 0.951 69.911 68.868 0.153 0.000 0.960 170 T HN 0.821 nan 8.240 nan 0.000 0.441 171 H N 1.447 120.529 119.070 0.019 0.000 2.921 171 H HA -0.274 4.285 4.556 0.004 0.000 0.281 171 H C 1.536 176.875 175.328 0.018 0.000 1.165 171 H CA 1.113 57.170 56.048 0.015 0.000 1.151 171 H CB -1.681 28.092 29.762 0.017 0.000 1.311 171 H HN 1.653 nan 8.280 nan 0.000 0.361 172 G N -0.373 108.491 108.800 0.107 0.000 2.184 172 G HA2 -0.311 3.651 3.960 0.004 0.000 0.264 172 G HA3 -0.311 3.651 3.960 0.004 0.000 0.264 172 G C 0.111 175.065 174.900 0.091 0.000 0.975 172 G CA 0.748 45.897 45.100 0.082 0.000 0.642 172 G HN 0.442 nan 8.290 nan 0.000 0.536 173 Q N 0.165 120.030 119.800 0.108 0.000 2.266 173 Q HA 0.461 4.803 4.340 0.004 0.000 0.261 173 Q C -2.548 173.502 176.000 0.083 0.000 0.985 173 Q CA -2.195 53.659 55.803 0.084 0.000 0.873 173 Q CB 1.468 30.247 28.738 0.068 0.000 1.306 173 Q HN 0.105 nan 8.270 nan 0.000 0.447 174 P HA -0.011 nan 4.420 nan 0.000 0.260 174 P C -1.183 176.151 177.300 0.056 0.000 1.172 174 P CA 0.727 63.863 63.100 0.060 0.000 0.760 174 P CB 0.397 32.126 31.700 0.049 0.000 0.773 175 A N 2.945 125.797 122.820 0.054 0.000 2.552 175 A HA 0.660 4.982 4.320 0.004 0.000 0.288 175 A C -0.420 177.189 177.584 0.041 0.000 1.193 175 A CA -0.514 51.557 52.037 0.057 0.000 0.713 175 A CB 0.290 19.331 19.000 0.068 0.000 1.305 175 A HN 0.334 nan 8.150 nan 0.000 0.424 176 T N 3.391 117.975 114.554 0.049 0.000 2.765 176 T HA 0.245 4.597 4.350 0.004 0.000 0.275 176 T C -2.304 172.351 174.700 -0.075 0.000 1.007 176 T CA 0.571 62.679 62.100 0.013 0.000 1.175 176 T CB -0.453 68.402 68.868 -0.022 0.000 0.993 176 T HN 0.371 nan 8.240 nan 0.000 0.510 177 P HA 0.215 nan 4.420 nan 0.000 0.268 177 P C -0.083 177.115 177.300 -0.169 0.000 1.208 177 P CA -0.155 62.866 63.100 -0.131 0.000 0.777 177 P CB 0.721 32.346 31.700 -0.124 0.000 0.875 178 S N -0.254 115.366 115.700 -0.133 0.000 3.081 178 S HA 0.766 5.239 4.470 0.004 0.000 0.316 178 S C -0.915 173.615 174.600 -0.116 0.000 1.089 178 S CA -0.308 57.820 58.200 -0.119 0.000 0.897 178 S CB 0.685 63.836 63.200 -0.082 0.000 1.358 178 S HN 0.547 nan 8.310 nan 0.000 0.678 179 T N -0.074 114.424 114.554 -0.092 0.000 2.924 179 T HA 0.532 4.885 4.350 0.004 0.000 0.291 179 T C 1.372 176.020 174.700 -0.086 0.000 1.045 179 T CA -0.828 61.216 62.100 -0.092 0.000 1.015 179 T CB 0.686 69.522 68.868 -0.053 0.000 1.103 179 T HN 0.372 nan 8.240 nan 0.000 0.496 180 I N 1.473 121.972 120.570 -0.118 0.000 2.151 180 I HA -0.119 4.054 4.170 0.004 0.000 0.243 180 I C 2.769 178.925 176.117 0.065 0.000 1.080 180 I CA 2.253 63.496 61.300 -0.096 0.000 1.339 180 I CB -1.827 36.080 38.000 -0.155 0.000 1.039 180 I HN 0.986 nan 8.210 nan 0.000 0.409 181 G N 0.864 109.727 108.800 0.106 0.000 2.442 181 G HA2 -0.326 3.637 3.960 0.004 0.000 0.219 181 G HA3 -0.326 3.637 3.960 0.004 0.000 0.219 181 G C 1.757 176.702 174.900 0.075 0.000 1.141 181 G CA 1.159 46.334 45.100 0.125 0.000 0.763 181 G HN 0.287 nan 8.290 nan 0.000 0.554 182 K N 0.808 121.229 120.400 0.034 0.000 2.097 182 K HA -0.032 4.290 4.320 0.004 0.000 0.205 182 K C 2.325 178.948 176.600 0.039 0.000 1.050 182 K CA 1.159 57.456 56.287 0.017 0.000 0.938 182 K CB -0.192 32.298 32.500 -0.015 0.000 0.718 182 K HN 0.159 nan 8.250 nan 0.000 0.442 183 E N 0.125 120.357 120.200 0.053 0.000 2.110 183 E HA -0.161 4.192 4.350 0.004 0.000 0.193 183 E C 1.891 178.585 176.600 0.158 0.000 0.988 183 E CA 1.081 57.543 56.400 0.103 0.000 0.804 183 E CB -0.229 29.537 29.700 0.111 0.000 0.745 183 E HN 0.364 nan 8.360 nan 0.000 0.458 184 M N 0.202 119.904 119.600 0.170 0.000 2.099 184 M HA -0.004 4.479 4.480 0.004 0.000 0.262 184 M C 2.387 178.747 176.300 0.100 0.000 1.067 184 M CA 1.212 56.622 55.300 0.184 0.000 1.124 184 M CB -1.333 31.387 32.600 0.201 0.000 1.353 184 M HN 0.052 nan 8.290 nan 0.000 0.410 185 A N 1.324 124.190 122.820 0.078 0.000 1.917 185 A HA -0.222 4.101 4.320 0.004 0.000 0.219 185 A C 2.002 179.629 177.584 0.071 0.000 1.182 185 A CA 2.025 54.096 52.037 0.058 0.000 0.633 185 A CB -0.895 18.125 19.000 0.033 0.000 0.819 185 A HN 0.519 nan 8.150 nan 0.000 0.448 186 N N 0.143 118.881 118.700 0.063 0.000 2.104 186 N HA -0.130 4.612 4.740 0.004 0.000 0.190 186 N C 1.714 177.279 175.510 0.092 0.000 1.024 186 N CA 1.712 54.803 53.050 0.068 0.000 0.853 186 N CB -0.714 37.804 38.487 0.051 0.000 1.008 186 N HN 0.308 nan 8.380 nan 0.000 0.424 187 V N 1.623 121.576 119.914 0.065 0.000 2.307 187 V HA -0.157 3.965 4.120 0.004 0.000 0.245 187 V C 2.486 178.544 176.094 -0.059 0.000 1.045 187 V CA 1.695 63.994 62.300 -0.002 0.000 1.024 187 V CB -1.044 30.772 31.823 -0.011 0.000 0.651 187 V HN 0.289 nan 8.190 nan 0.000 0.449 188 A N -0.858 121.940 122.820 -0.036 0.000 1.908 188 A HA -0.302 4.020 4.320 0.004 0.000 0.218 188 A C 2.173 179.762 177.584 0.007 0.000 1.181 188 A CA 2.264 54.276 52.037 -0.043 0.000 0.627 188 A CB -0.856 18.135 19.000 -0.016 0.000 0.818 188 A HN 0.640 nan 8.150 nan 0.000 0.445 189 Y N 0.427 120.702 120.300 -0.042 0.000 2.145 189 Y HA -0.240 4.312 4.550 0.004 0.000 0.286 189 Y C 2.598 178.487 175.900 -0.019 0.000 1.145 189 Y CA 2.180 60.267 58.100 -0.022 0.000 1.148 189 Y CB -0.191 38.262 38.460 -0.013 0.000 0.981 189 Y HN 0.268 nan 8.280 nan 0.000 0.507 190 R N -0.542 119.999 120.500 0.068 0.000 2.091 190 R HA -0.206 4.136 4.340 0.004 0.000 0.238 190 R C 2.338 178.582 176.300 -0.094 0.000 1.136 190 R CA 2.072 58.160 56.100 -0.020 0.000 0.959 190 R CB -0.417 29.874 30.300 -0.016 0.000 0.856 190 R HN 0.419 nan 8.270 nan 0.000 0.437 191 M N 0.328 119.853 119.600 -0.124 0.000 2.159 191 M HA -0.150 4.333 4.480 0.004 0.000 0.263 191 M C 1.956 178.288 176.300 0.053 0.000 1.063 191 M CA 1.393 56.635 55.300 -0.097 0.000 1.110 191 M CB -0.107 32.407 32.600 -0.145 0.000 1.374 191 M HN 0.049 nan 8.290 nan 0.000 0.411 192 E N 0.342 120.524 120.200 -0.030 0.000 2.153 192 E HA -0.155 4.197 4.350 0.004 0.000 0.194 192 E C 2.008 178.612 176.600 0.007 0.000 0.988 192 E CA 1.074 57.461 56.400 -0.022 0.000 0.811 192 E CB -0.205 29.407 29.700 -0.148 0.000 0.746 192 E HN 0.545 nan 8.360 nan 0.000 0.466 193 R N 0.363 120.811 120.500 -0.086 0.000 2.081 193 R HA -0.110 4.232 4.340 0.004 0.000 0.235 193 R C 2.321 178.671 176.300 0.084 0.000 1.131 193 R CA 0.988 57.062 56.100 -0.043 0.000 0.960 193 R CB -0.081 30.168 30.300 -0.084 0.000 0.856 193 R HN 0.111 nan 8.270 nan 0.000 0.436 194 Q N -0.312 119.564 119.800 0.127 0.000 2.123 194 Q HA -0.140 4.202 4.340 0.004 0.000 0.199 194 Q C 1.808 178.039 176.000 0.385 0.000 0.966 194 Q CA 1.224 57.156 55.803 0.216 0.000 0.845 194 Q CB -0.441 28.399 28.738 0.170 0.000 0.907 194 Q HN 0.412 nan 8.270 nan 0.000 0.439 195 Y N 1.859 122.330 120.300 0.286 0.000 2.081 195 Y HA -0.298 4.254 4.550 0.003 0.000 0.280 195 Y C 2.660 178.676 175.900 0.194 0.000 1.163 195 Y CA 2.246 60.562 58.100 0.359 0.000 1.135 195 Y CB -0.102 38.508 38.460 0.249 0.000 0.970 195 Y HN 0.028 nan 8.280 nan 0.000 0.498 196 R N 0.028 120.749 120.500 0.369 0.000 2.083 196 R HA -0.239 4.103 4.340 0.004 0.000 0.237 196 R C 2.290 178.661 176.300 0.118 0.000 1.137 196 R CA 2.305 58.533 56.100 0.213 0.000 0.951 196 R CB -0.275 30.111 30.300 0.143 0.000 0.851 196 R HN 0.518 nan 8.270 nan 0.000 0.434 197 Q N -0.167 119.711 119.800 0.130 0.000 2.119 197 Q HA -0.162 4.181 4.340 0.004 0.000 0.201 197 Q C 2.116 178.165 176.000 0.082 0.000 0.972 197 Q CA 1.260 57.125 55.803 0.103 0.000 0.847 197 Q CB -0.110 28.700 28.738 0.120 0.000 0.903 197 Q HN 0.258 nan 8.270 nan 0.000 0.433 198 L N 1.265 122.542 121.223 0.091 0.000 2.046 198 L HA -0.174 4.169 4.340 0.004 0.000 0.208 198 L C 1.782 178.592 176.870 -0.100 0.000 1.077 198 L CA 1.564 56.395 54.840 -0.016 0.000 0.747 198 L CB -0.470 41.488 42.059 -0.167 0.000 0.896 198 L HN 0.174 nan 8.230 nan 0.000 0.432 199 N N -0.425 118.192 118.700 -0.137 0.000 2.205 199 N HA -0.203 4.539 4.740 0.004 0.000 0.186 199 N C 1.735 177.222 175.510 -0.038 0.000 1.015 199 N CA 1.232 54.216 53.050 -0.110 0.000 0.862 199 N CB -0.052 38.387 38.487 -0.080 0.000 0.986 199 N HN 0.588 nan 8.380 nan 0.000 0.429 200 Q N -0.258 119.539 119.800 -0.004 0.000 2.389 200 Q HA 0.104 4.446 4.340 0.004 0.000 0.204 200 Q C 0.033 176.042 176.000 0.015 0.000 0.944 200 Q CA -0.006 55.805 55.803 0.012 0.000 0.908 200 Q CB 0.561 29.317 28.738 0.030 0.000 1.002 200 Q HN 0.042 nan 8.270 nan 0.000 0.493 201 V N 2.772 122.698 119.914 0.019 0.000 2.599 201 V HA -0.066 4.057 4.120 0.004 0.000 0.300 201 V C 0.388 176.496 176.094 0.023 0.000 1.034 201 V CA 0.396 62.719 62.300 0.039 0.000 1.115 201 V CB 0.556 32.416 31.823 0.062 0.000 0.934 201 V HN 0.219 nan 8.190 nan 0.000 0.485 202 E N 4.330 124.543 120.200 0.022 0.000 2.384 202 E HA 0.296 4.648 4.350 0.004 0.000 0.266 202 E C -0.564 175.980 176.600 -0.093 0.000 1.012 202 E CA -0.034 56.347 56.400 -0.031 0.000 0.901 202 E CB 0.870 30.551 29.700 -0.031 0.000 0.967 202 E HN 0.516 nan 8.360 nan 0.000 0.435 203 I N 4.839 125.281 120.570 -0.214 0.000 2.355 203 I HA 0.234 4.407 4.170 0.004 0.000 0.288 203 I C -0.382 175.339 176.117 -0.659 0.000 0.999 203 I CA -0.381 60.621 61.300 -0.497 0.000 1.163 203 I CB 0.579 38.454 38.000 -0.208 0.000 1.316 203 I HN 0.275 nan 8.210 nan 0.000 0.454 204 L N 5.520 125.991 121.223 -1.253 0.000 2.330 204 L HA 0.888 5.230 4.340 0.004 0.000 0.271 204 L C 0.308 176.946 176.870 -0.386 0.000 1.013 204 L CA -0.593 53.878 54.840 -0.615 0.000 0.816 204 L CB 2.039 43.851 42.059 -0.411 0.000 1.287 204 L HN 0.650 nan 8.230 nan 0.000 0.435 205 G N 0.980 109.709 108.800 -0.118 0.000 2.704 205 G HA2 0.673 4.635 3.960 0.004 0.000 0.293 205 G HA3 0.673 4.635 3.960 0.004 0.000 0.293 205 G C -1.911 173.052 174.900 0.105 0.000 1.421 205 G CA -0.526 44.579 45.100 0.009 0.000 0.870 205 G HN 0.571 nan 8.290 nan 0.000 0.492 206 K N -0.978 119.496 120.400 0.123 0.000 2.509 206 K HA 0.860 5.182 4.320 0.004 0.000 0.266 206 K C -1.510 175.205 176.600 0.191 0.000 0.987 206 K CA -0.970 55.417 56.287 0.167 0.000 0.868 206 K CB 2.518 35.028 32.500 0.016 0.000 1.421 206 K HN 0.729 nan 8.250 nan 0.000 0.444 207 I N 2.307 123.027 120.570 0.250 0.000 2.611 207 I HA 0.427 4.599 4.170 0.004 0.000 0.287 207 I C -1.711 174.464 176.117 0.096 0.000 1.184 207 I CA -0.120 61.255 61.300 0.125 0.000 1.054 207 I CB 1.557 39.647 38.000 0.150 0.000 1.257 207 I HN 0.968 nan 8.210 nan 0.000 0.435 208 N N 4.722 123.347 118.700 -0.125 0.000 2.066 208 N HA 0.328 5.071 4.740 0.004 0.000 0.223 208 N C -0.159 175.124 175.510 -0.380 0.000 1.403 208 N CA 0.190 52.975 53.050 -0.442 0.000 0.766 208 N CB 0.294 38.352 38.487 -0.715 0.000 1.207 208 N HN 0.990 nan 8.380 nan 0.000 0.545 209 G N 0.245 108.964 108.800 -0.135 0.000 2.728 209 G HA2 0.187 4.150 3.960 0.004 0.000 0.294 209 G HA3 0.187 4.150 3.960 0.004 0.000 0.294 209 G C 0.857 175.686 174.900 -0.118 0.000 1.342 209 G CA 0.156 45.222 45.100 -0.056 0.000 0.866 209 G HN 0.961 nan 8.290 nan 0.000 0.534 210 A N -1.113 121.645 122.820 -0.103 0.000 1.917 210 A HA 0.170 4.492 4.320 0.004 0.000 0.219 210 A C 2.407 179.947 177.584 -0.073 0.000 1.182 210 A CA 4.557 56.545 52.037 -0.082 0.000 0.633 210 A CB -0.560 18.395 19.000 -0.075 0.000 0.819 210 A HN 2.421 nan 8.150 nan 0.000 0.448 211 V N -6.364 113.496 119.914 -0.090 0.000 3.276 211 V HA 0.643 4.765 4.120 0.004 0.000 0.319 211 V C 0.914 176.940 176.094 -0.113 0.000 1.476 211 V CA 0.575 62.828 62.300 -0.078 0.000 1.097 211 V CB -0.437 31.352 31.823 -0.056 0.000 0.988 211 V HN 1.656 nan 8.190 nan 0.000 0.473 212 G N 1.474 110.166 108.800 -0.180 0.000 2.179 212 G HA2 -0.215 3.747 3.960 0.004 0.000 0.220 212 G HA3 -0.215 3.747 3.960 0.004 0.000 0.220 212 G C 0.204 174.869 174.900 -0.391 0.000 0.990 212 G CA 0.278 45.221 45.100 -0.262 0.000 0.646 212 G HN 0.503 nan 8.290 nan 0.000 0.517 213 N N -0.100 118.400 118.700 -0.333 0.000 2.197 213 N HA 0.277 5.020 4.740 0.004 0.000 0.228 213 N C 0.390 175.824 175.510 -0.128 0.000 1.212 213 N CA 0.018 52.927 53.050 -0.235 0.000 0.883 213 N CB 0.099 38.536 38.487 -0.084 0.000 1.107 213 N HN 0.506 nan 8.380 nan 0.000 0.519 214 Y N 0.003 120.239 120.300 -0.108 0.000 4.079 214 Y HA -0.324 4.228 4.550 0.004 0.000 0.223 214 Y C 1.310 177.196 175.900 -0.022 0.000 1.155 214 Y CA 0.155 58.142 58.100 -0.189 0.000 1.805 214 Y CB -2.907 35.419 38.460 -0.223 0.000 1.571 214 Y HN 0.270 nan 8.280 nan 0.000 0.654 215 N N 0.283 119.022 118.700 0.065 0.000 2.043 215 N HA -0.229 4.514 4.740 0.004 0.000 0.193 215 N C 2.079 177.590 175.510 0.001 0.000 1.037 215 N CA 1.403 54.471 53.050 0.029 0.000 0.851 215 N CB -0.171 38.304 38.487 -0.021 0.000 1.027 215 N HN 0.590 nan 8.380 nan 0.000 0.422 216 A N 1.452 124.238 122.820 -0.056 0.000 1.930 216 A HA -0.136 4.187 4.320 0.004 0.000 0.217 216 A C 1.724 179.141 177.584 -0.279 0.000 1.175 216 A CA 1.302 53.210 52.037 -0.214 0.000 0.627 216 A CB -0.775 18.006 19.000 -0.365 0.000 0.815 216 A HN 0.324 nan 8.150 nan 0.000 0.443 217 H N 0.172 118.997 119.070 -0.408 0.000 2.319 217 H HA -0.076 4.482 4.556 0.005 0.000 0.299 217 H C 1.825 176.999 175.328 -0.257 0.000 1.092 217 H CA 1.922 57.553 56.048 -0.696 0.000 1.302 217 H CB -0.415 28.415 29.762 -1.552 0.000 1.373 217 H HN 0.484 nan 8.280 nan 0.000 0.497 218 I N 0.226 120.829 120.570 0.055 0.000 2.439 218 I HA -0.184 3.989 4.170 0.004 0.000 0.251 218 I C 2.590 178.792 176.117 0.141 0.000 1.139 218 I CA 0.772 62.199 61.300 0.211 0.000 1.438 218 I CB -0.328 37.785 38.000 0.189 0.000 1.085 218 I HN 0.306 nan 8.210 nan 0.000 0.427 219 A N 0.888 123.739 122.820 0.052 0.000 1.908 219 A HA -0.171 4.152 4.320 0.004 0.000 0.218 219 A C 2.493 180.083 177.584 0.011 0.000 1.181 219 A CA 2.143 54.188 52.037 0.012 0.000 0.627 219 A CB -0.707 18.269 19.000 -0.039 0.000 0.818 219 A HN 0.433 nan 8.150 nan 0.000 0.445 220 A N -2.633 120.201 122.820 0.024 0.000 1.943 220 A HA 0.300 4.623 4.320 0.004 0.000 0.213 220 A C 0.700 178.190 177.584 -0.157 0.000 1.181 220 A CA 0.642 52.659 52.037 -0.034 0.000 0.653 220 A CB -0.090 18.983 19.000 0.122 0.000 0.833 220 A HN 0.494 nan 8.150 nan 0.000 0.451 221 Y N -0.313 120.174 120.300 0.312 0.000 2.584 221 Y HA 0.278 4.830 4.550 0.005 0.000 0.358 221 Y C -1.823 174.299 175.900 0.371 0.000 1.028 221 Y CA -1.834 56.488 58.100 0.369 0.000 1.148 221 Y CB 1.251 40.048 38.460 0.561 0.000 1.126 221 Y HN 0.247 nan 8.280 nan 0.000 0.658 222 P HA -0.146 nan 4.420 nan 0.000 0.225 222 P C 1.032 178.444 177.300 0.187 0.000 1.148 222 P CA 1.723 64.966 63.100 0.237 0.000 0.779 222 P CB 0.370 32.151 31.700 0.135 0.000 0.780 223 E N -0.026 120.276 120.200 0.169 0.000 2.474 223 E HA 0.185 4.538 4.350 0.004 0.000 0.194 223 E C 0.968 177.567 176.600 -0.002 0.000 1.041 223 E CA 0.074 56.522 56.400 0.081 0.000 0.874 223 E CB -0.500 29.245 29.700 0.075 0.000 0.914 223 E HN 0.089 nan 8.360 nan 0.000 0.498 224 V N 2.091 121.960 119.914 -0.076 0.000 2.546 224 V HA 0.218 4.340 4.120 0.004 0.000 0.284 224 V C -0.040 175.732 176.094 -0.536 0.000 1.050 224 V CA -0.666 61.355 62.300 -0.466 0.000 0.981 224 V CB 1.744 32.919 31.823 -1.081 0.000 0.990 224 V HN 0.411 nan 8.190 nan 0.000 0.474 225 D N 3.335 123.483 120.400 -0.419 0.000 2.435 225 D HA 0.096 4.739 4.640 0.004 0.000 0.230 225 D C 0.528 176.629 176.300 -0.332 0.000 1.215 225 D CA -0.135 53.715 54.000 -0.250 0.000 0.947 225 D CB 0.276 41.011 40.800 -0.108 0.000 1.048 225 D HN 0.565 nan 8.370 nan 0.000 0.512 226 W N 1.397 122.568 121.300 -0.214 0.000 2.467 226 W HA -0.056 4.607 4.660 0.004 0.000 0.275 226 W C 2.343 178.593 176.519 -0.450 0.000 1.239 226 W CA 0.181 57.305 57.345 -0.368 0.000 1.266 226 W CB -0.095 29.028 29.460 -0.561 0.000 1.112 226 W HN 0.604 nan 8.180 nan 0.000 0.576 227 H N 0.218 119.063 119.070 -0.376 0.000 2.357 227 H HA -0.199 4.360 4.556 0.004 0.000 0.301 227 H C 2.200 177.523 175.328 -0.008 0.000 1.082 227 H CA 1.752 57.721 56.048 -0.132 0.000 1.342 227 H CB 0.020 29.795 29.762 0.021 0.000 1.389 227 H HN 0.227 nan 8.280 nan 0.000 0.511 228 Q N -0.160 119.613 119.800 -0.046 0.000 2.119 228 Q HA -0.169 4.173 4.340 0.004 0.000 0.201 228 Q C 2.136 178.051 176.000 -0.141 0.000 0.972 228 Q CA 1.314 57.023 55.803 -0.157 0.000 0.847 228 Q CB -0.163 28.522 28.738 -0.089 0.000 0.903 228 Q HN 0.391 nan 8.270 nan 0.000 0.433 229 F N 0.663 120.507 119.950 -0.176 0.000 2.069 229 F HA -0.237 4.293 4.527 0.005 0.000 0.298 229 F C 2.673 178.509 175.800 0.061 0.000 1.113 229 F CA 1.816 59.759 58.000 -0.094 0.000 1.214 229 F CB -0.698 38.211 39.000 -0.152 0.000 0.978 229 F HN 0.091 nan 8.300 nan 0.000 0.474 230 S N -0.248 115.702 115.700 0.416 0.000 2.359 230 S HA -0.344 4.128 4.470 0.004 0.000 0.222 230 S C 2.192 176.670 174.600 -0.203 0.000 1.038 230 S CA 1.916 60.342 58.200 0.378 0.000 1.051 230 S CB -0.724 62.861 63.200 0.642 0.000 0.944 230 S HN 0.633 nan 8.310 nan 0.000 0.433 231 E N 0.209 119.813 120.200 -0.992 0.000 2.085 231 E HA -0.207 4.146 4.350 0.004 0.000 0.194 231 E C 2.020 178.225 176.600 -0.657 0.000 0.994 231 E CA 1.543 56.953 56.400 -1.650 0.000 0.801 231 E CB -0.196 28.380 29.700 -1.872 0.000 0.743 231 E HN 0.683 nan 8.360 nan 0.000 0.453 232 E N -0.348 119.611 120.200 -0.402 0.000 2.051 232 E HA -0.186 4.166 4.350 0.004 0.000 0.192 232 E C 1.871 178.383 176.600 -0.146 0.000 0.991 232 E CA 1.172 57.420 56.400 -0.253 0.000 0.799 232 E CB -0.237 29.306 29.700 -0.261 0.000 0.748 232 E HN 0.322 nan 8.360 nan 0.000 0.449 233 F N 1.163 121.000 119.950 -0.189 0.000 2.075 233 F HA -0.236 4.294 4.527 0.005 0.000 0.297 233 F C 2.198 178.001 175.800 0.005 0.000 1.113 233 F CA 1.134 59.112 58.000 -0.037 0.000 1.218 233 F CB -0.162 38.964 39.000 0.210 0.000 0.984 233 F HN -0.204 nan 8.300 nan 0.000 0.472 234 V N 0.630 120.545 119.914 0.001 0.000 2.255 234 V HA -0.382 3.741 4.120 0.004 0.000 0.247 234 V C 2.627 178.639 176.094 -0.137 0.000 1.051 234 V CA 2.573 64.844 62.300 -0.049 0.000 1.018 234 V CB -1.586 30.339 31.823 0.170 0.000 0.641 234 V HN 0.662 nan 8.190 nan 0.000 0.445 235 T N -0.930 113.542 114.554 -0.138 0.000 2.833 235 T HA -0.193 4.160 4.350 0.004 0.000 0.269 235 T C 1.976 176.587 174.700 -0.148 0.000 1.054 235 T CA 1.672 63.698 62.100 -0.123 0.000 1.135 235 T CB -0.649 68.146 68.868 -0.121 0.000 0.869 235 T HN 0.632 nan 8.240 nan 0.000 0.466 236 S N 1.854 117.437 115.700 -0.194 0.000 2.419 236 S HA 0.033 4.505 4.470 0.004 0.000 0.233 236 S C 1.912 176.389 174.600 -0.206 0.000 1.016 236 S CA 0.725 58.810 58.200 -0.192 0.000 0.974 236 S CB -0.944 62.133 63.200 -0.205 0.000 0.786 236 S HN 0.591 nan 8.310 nan 0.000 0.492 237 L N 0.938 122.000 121.223 -0.269 0.000 2.599 237 L HA 0.280 4.623 4.340 0.004 0.000 0.230 237 L C 1.870 178.664 176.870 -0.127 0.000 1.141 237 L CA 0.372 55.084 54.840 -0.213 0.000 0.877 237 L CB -0.747 41.152 42.059 -0.266 0.000 1.009 237 L HN 0.613 nan 8.230 nan 0.000 0.447 238 G N 0.413 109.145 108.800 -0.114 0.000 2.136 238 G HA2 -0.226 3.736 3.960 0.004 0.000 0.242 238 G HA3 -0.226 3.736 3.960 0.004 0.000 0.242 238 G C 0.149 175.002 174.900 -0.079 0.000 0.989 238 G CA -0.217 44.834 45.100 -0.081 0.000 0.682 238 G HN 0.155 nan 8.290 nan 0.000 0.522 239 I N 0.245 120.763 120.570 -0.086 0.000 2.525 239 I HA 0.406 4.579 4.170 0.004 0.000 0.301 239 I C 0.678 176.768 176.117 -0.046 0.000 0.992 239 I CA -1.054 60.197 61.300 -0.083 0.000 1.162 239 I CB 1.553 39.501 38.000 -0.086 0.000 1.332 239 I HN 0.324 nan 8.210 nan 0.000 0.458 240 Q N 3.401 123.168 119.800 -0.056 0.000 2.293 240 Q HA 0.078 4.420 4.340 0.004 0.000 0.251 240 Q C -1.228 174.824 176.000 0.087 0.000 0.930 240 Q CA -0.442 55.364 55.803 0.006 0.000 0.893 240 Q CB 1.081 29.799 28.738 -0.033 0.000 1.215 240 Q HN 0.541 nan 8.270 nan 0.000 0.425 241 W N 4.394 125.657 121.300 -0.061 0.000 2.287 241 W HA 0.221 4.883 4.660 0.002 0.000 0.313 241 W C -0.760 175.748 176.519 -0.019 0.000 1.267 241 W CA -0.615 56.709 57.345 -0.035 0.000 1.201 241 W CB 0.431 29.879 29.460 -0.021 0.000 1.196 241 W HN 0.666 nan 8.180 nan 0.000 0.536 242 N N 7.795 126.333 118.700 -0.269 0.000 2.621 242 N HA 0.222 4.965 4.740 0.004 0.000 0.237 242 N C -1.573 173.499 175.510 -0.730 0.000 0.997 242 N CA -1.508 51.312 53.050 -0.382 0.000 0.918 242 N CB 1.552 39.939 38.487 -0.167 0.000 1.122 242 N HN 0.171 nan 8.380 nan 0.000 0.510 243 P HA -0.042 nan 4.420 nan 0.000 0.231 243 P C -0.739 176.188 177.300 -0.622 0.000 1.168 243 P CA 0.712 63.135 63.100 -1.129 0.000 0.779 243 P CB 0.180 31.129 31.700 -1.252 0.000 0.844 244 Y N 0.987 121.124 120.300 -0.271 0.000 2.478 244 Y HA 0.424 4.976 4.550 0.003 0.000 0.329 244 Y C 0.924 176.741 175.900 -0.138 0.000 0.967 244 Y CA -0.206 57.803 58.100 -0.151 0.000 1.255 244 Y CB 1.145 39.538 38.460 -0.111 0.000 1.103 244 Y HN -0.134 nan 8.280 nan 0.000 0.497 245 T N -1.706 112.814 114.554 -0.057 0.000 2.864 245 T HA 0.612 4.964 4.350 0.004 0.000 0.299 245 T C 0.286 174.948 174.700 -0.063 0.000 1.166 245 T CA -0.512 61.550 62.100 -0.063 0.000 1.007 245 T CB 1.650 70.458 68.868 -0.099 0.000 1.219 245 T HN 0.436 nan 8.240 nan 0.000 0.506 246 T N -0.765 113.758 114.554 -0.051 0.000 3.717 246 T HA 0.233 4.586 4.350 0.004 0.000 0.326 246 T C 1.505 176.168 174.700 -0.061 0.000 1.248 246 T CA 0.354 62.429 62.100 -0.042 0.000 0.896 246 T CB -0.429 68.434 68.868 -0.009 0.000 2.155 246 T HN 0.795 nan 8.240 nan 0.000 0.537 247 Q N 0.263 120.041 119.800 -0.037 0.000 2.170 247 Q HA 0.006 4.349 4.340 0.004 0.000 0.203 247 Q C 0.905 176.883 176.000 -0.037 0.000 0.976 247 Q CA 0.882 56.663 55.803 -0.037 0.000 0.858 247 Q CB -0.542 28.191 28.738 -0.008 0.000 0.907 247 Q HN 0.752 nan 8.270 nan 0.000 0.433 248 I N -1.755 118.790 120.570 -0.041 0.000 2.577 248 I HA 0.378 4.551 4.170 0.004 0.000 0.305 248 I C -0.087 175.954 176.117 -0.127 0.000 0.986 248 I CA -1.120 60.143 61.300 -0.063 0.000 1.189 248 I CB 1.285 39.249 38.000 -0.060 0.000 1.355 248 I HN -0.148 nan 8.210 nan 0.000 0.476 249 E N 5.801 125.917 120.200 -0.140 0.000 2.376 249 E HA 0.132 4.484 4.350 0.004 0.000 0.266 249 E C -1.846 174.477 176.600 -0.462 0.000 1.009 249 E CA -1.851 54.447 56.400 -0.172 0.000 0.902 249 E CB 1.207 30.896 29.700 -0.019 0.000 0.972 249 E HN 0.460 nan 8.360 nan 0.000 0.439 250 P HA -0.103 nan 4.420 nan 0.000 0.230 250 P C -0.372 176.749 177.300 -0.298 0.000 1.158 250 P CA 0.842 63.761 63.100 -0.302 0.000 0.769 250 P CB 0.133 31.766 31.700 -0.112 0.000 0.807 251 H N -2.459 116.596 119.070 -0.025 0.000 3.428 251 H HA -0.115 4.444 4.556 0.004 0.000 0.204 251 H C 0.753 175.950 175.328 -0.219 0.000 1.078 251 H CA 0.789 56.728 56.048 -0.180 0.000 1.183 251 H CB -2.715 26.923 29.762 -0.207 0.000 1.132 251 H HN 0.263 nan 8.280 nan 0.000 0.323 252 D N 0.812 121.205 120.400 -0.012 0.000 2.144 252 D HA -0.123 4.520 4.640 0.004 0.000 0.199 252 D C 2.124 178.406 176.300 -0.030 0.000 0.984 252 D CA 1.817 55.807 54.000 -0.017 0.000 0.834 252 D CB -0.534 40.276 40.800 0.017 0.000 0.955 252 D HN 0.739 nan 8.370 nan 0.000 0.465 253 Y N 0.561 120.836 120.300 -0.041 0.000 2.274 253 Y HA -0.052 4.501 4.550 0.005 0.000 0.290 253 Y C 2.132 177.966 175.900 -0.110 0.000 1.145 253 Y CA 0.692 58.760 58.100 -0.055 0.000 1.203 253 Y CB -0.762 37.672 38.460 -0.044 0.000 0.984 253 Y HN -0.097 nan 8.280 nan 0.000 0.533 254 I N 1.198 121.176 120.570 -0.986 0.000 2.226 254 I HA -0.268 3.904 4.170 0.004 0.000 0.245 254 I C 2.844 178.597 176.117 -0.607 0.000 1.100 254 I CA 1.267 61.997 61.300 -0.951 0.000 1.374 254 I CB -0.744 36.662 38.000 -0.989 0.000 1.057 254 I HN 0.423 nan 8.210 nan 0.000 0.413 255 A N 0.646 123.268 122.820 -0.329 0.000 1.940 255 A HA -0.236 4.086 4.320 0.004 0.000 0.219 255 A C 2.178 179.745 177.584 -0.028 0.000 1.176 255 A CA 1.822 53.785 52.037 -0.123 0.000 0.631 255 A CB -0.571 18.388 19.000 -0.069 0.000 0.814 255 A HN 0.467 nan 8.150 nan 0.000 0.446 256 E N -0.833 119.349 120.200 -0.031 0.000 2.072 256 E HA -0.152 4.201 4.350 0.004 0.000 0.191 256 E C 1.909 178.556 176.600 0.078 0.000 0.985 256 E CA 1.086 57.510 56.400 0.040 0.000 0.801 256 E CB -0.231 29.504 29.700 0.058 0.000 0.750 256 E HN 0.455 nan 8.360 nan 0.000 0.452 257 L N 0.090 121.340 121.223 0.044 0.000 2.017 257 L HA -0.151 4.191 4.340 0.004 0.000 0.208 257 L C 1.930 178.981 176.870 0.301 0.000 1.073 257 L CA 1.610 56.520 54.840 0.117 0.000 0.745 257 L CB -0.300 41.781 42.059 0.037 0.000 0.894 257 L HN 0.084 nan 8.230 nan 0.000 0.432 258 F N -0.205 119.752 119.950 0.012 0.000 2.206 258 F HA -0.114 4.416 4.527 0.004 0.000 0.298 258 F C 2.380 178.217 175.800 0.062 0.000 1.090 258 F CA 0.705 58.721 58.000 0.027 0.000 1.323 258 F CB -1.110 37.876 39.000 -0.024 0.000 1.028 258 F HN 0.189 nan 8.300 nan 0.000 0.492 259 D N -0.751 119.795 120.400 0.243 0.000 2.149 259 D HA -0.196 4.447 4.640 0.004 0.000 0.198 259 D C 2.496 178.904 176.300 0.179 0.000 0.990 259 D CA 1.190 55.287 54.000 0.162 0.000 0.839 259 D CB -0.756 40.110 40.800 0.111 0.000 0.948 259 D HN 0.309 nan 8.370 nan 0.000 0.460 260 C N 0.164 119.593 119.300 0.215 0.000 2.466 260 C HA -0.041 4.421 4.460 0.004 0.000 0.278 260 C C 2.802 178.024 174.990 0.388 0.000 1.288 260 C CA 0.289 59.464 59.018 0.260 0.000 1.722 260 C CB -0.884 27.005 27.740 0.249 0.000 2.017 260 C HN 0.096 nan 8.230 nan 0.000 0.488 261 V N 1.842 122.007 119.914 0.418 0.000 2.343 261 V HA -0.154 3.969 4.120 0.004 0.000 0.247 261 V C 2.971 179.291 176.094 0.378 0.000 1.051 261 V CA 2.270 64.893 62.300 0.538 0.000 1.036 261 V CB -1.365 30.673 31.823 0.357 0.000 0.654 261 V HN 0.682 nan 8.190 nan 0.000 0.451 262 A N -0.174 122.783 122.820 0.227 0.000 1.940 262 A HA -0.238 4.084 4.320 0.004 0.000 0.219 262 A C 2.378 180.038 177.584 0.126 0.000 1.176 262 A CA 1.873 53.996 52.037 0.143 0.000 0.631 262 A CB -0.488 18.565 19.000 0.089 0.000 0.814 262 A HN 0.521 nan 8.150 nan 0.000 0.446 263 R N -2.006 118.576 120.500 0.135 0.000 2.073 263 R HA -0.109 4.234 4.340 0.004 0.000 0.234 263 R C 2.053 178.374 176.300 0.035 0.000 1.134 263 R CA 1.602 57.749 56.100 0.079 0.000 0.952 263 R CB -0.553 29.799 30.300 0.086 0.000 0.850 263 R HN 0.610 nan 8.270 nan 0.000 0.433 264 F N 2.438 122.317 119.950 -0.118 0.000 2.126 264 F HA -0.225 4.305 4.527 0.004 0.000 0.299 264 F C 1.790 177.464 175.800 -0.209 0.000 1.096 264 F CA 1.531 59.325 58.000 -0.343 0.000 1.255 264 F CB -0.136 38.298 39.000 -0.943 0.000 0.997 264 F HN -0.034 nan 8.300 nan 0.000 0.479 265 N N -0.213 118.592 118.700 0.176 0.000 2.223 265 N HA -0.136 4.607 4.740 0.004 0.000 0.185 265 N C 1.776 177.276 175.510 -0.018 0.000 1.016 265 N CA 1.818 54.957 53.050 0.147 0.000 0.863 265 N CB -0.847 37.760 38.487 0.200 0.000 0.983 265 N HN 0.302 nan 8.380 nan 0.000 0.429 266 T N 1.143 115.676 114.554 -0.035 0.000 2.857 266 T HA 0.078 4.431 4.350 0.004 0.000 0.266 266 T C 2.042 176.681 174.700 -0.101 0.000 1.048 266 T CA 0.459 62.527 62.100 -0.053 0.000 1.139 266 T CB -0.093 68.757 68.868 -0.030 0.000 0.874 266 T HN 0.167 nan 8.240 nan 0.000 0.455 267 I N 0.687 121.147 120.570 -0.184 0.000 2.264 267 I HA -0.140 4.032 4.170 0.004 0.000 0.248 267 I C 2.185 178.173 176.117 -0.215 0.000 1.111 267 I CA 0.856 62.019 61.300 -0.228 0.000 1.382 267 I CB -0.239 37.539 38.000 -0.370 0.000 1.060 267 I HN 0.169 nan 8.210 nan 0.000 0.418 268 L N 0.507 121.554 121.223 -0.294 0.000 2.179 268 L HA -0.062 4.281 4.340 0.004 0.000 0.208 268 L C 2.226 179.125 176.870 0.049 0.000 1.096 268 L CA 1.575 56.337 54.840 -0.131 0.000 0.779 268 L CB -0.324 41.634 42.059 -0.170 0.000 0.922 268 L HN 0.102 nan 8.230 nan 0.000 0.443 269 I N -0.298 120.270 120.570 -0.003 0.000 2.163 269 I HA -0.333 3.839 4.170 0.004 0.000 0.243 269 I C 2.215 178.322 176.117 -0.018 0.000 1.085 269 I CA 1.766 63.063 61.300 -0.006 0.000 1.347 269 I CB -0.396 37.582 38.000 -0.037 0.000 1.044 269 I HN 0.326 nan 8.210 nan 0.000 0.408 270 D N 0.601 120.988 120.400 -0.022 0.000 2.106 270 D HA -0.286 4.357 4.640 0.004 0.000 0.191 270 D C 2.041 178.346 176.300 0.008 0.000 0.997 270 D CA 1.529 55.514 54.000 -0.025 0.000 0.834 270 D CB -0.200 40.588 40.800 -0.020 0.000 0.956 270 D HN 0.274 nan 8.370 nan 0.000 0.448 271 F N 1.127 121.025 119.950 -0.088 0.000 2.095 271 F HA -0.163 4.367 4.527 0.005 0.000 0.298 271 F C 1.944 177.700 175.800 -0.072 0.000 1.104 271 F CA 1.729 59.690 58.000 -0.065 0.000 1.232 271 F CB -0.425 38.539 39.000 -0.059 0.000 0.987 271 F HN -0.102 nan 8.300 nan 0.000 0.475 272 D N 0.193 120.569 120.400 -0.040 0.000 2.104 272 D HA -0.176 4.467 4.640 0.004 0.000 0.194 272 D C 2.447 178.629 176.300 -0.197 0.000 0.994 272 D CA 1.424 55.380 54.000 -0.074 0.000 0.830 272 D CB -0.379 40.500 40.800 0.132 0.000 0.959 272 D HN 0.349 nan 8.370 nan 0.000 0.452 273 R N 0.399 120.800 120.500 -0.166 0.000 2.081 273 R HA -0.108 4.235 4.340 0.004 0.000 0.235 273 R C 1.741 177.912 176.300 -0.215 0.000 1.131 273 R CA 1.112 57.093 56.100 -0.199 0.000 0.960 273 R CB -0.123 30.055 30.300 -0.204 0.000 0.856 273 R HN 0.169 nan 8.270 nan 0.000 0.436 274 D N 0.064 120.283 120.400 -0.302 0.000 2.117 274 D HA -0.096 4.546 4.640 0.004 0.000 0.198 274 D C 1.978 177.885 176.300 -0.655 0.000 0.982 274 D CA 0.906 54.626 54.000 -0.466 0.000 0.828 274 D CB -0.130 40.454 40.800 -0.360 0.000 0.967 274 D HN -0.040 nan 8.370 nan 0.000 0.464 275 V N 0.091 119.638 119.914 -0.611 0.000 2.343 275 V HA -0.212 3.910 4.120 0.004 0.000 0.247 275 V C 2.089 177.921 176.094 -0.437 0.000 1.051 275 V CA 1.402 63.327 62.300 -0.624 0.000 1.036 275 V CB -0.625 30.404 31.823 -1.323 0.000 0.654 275 V HN 0.333 nan 8.190 nan 0.000 0.451 276 W N 1.325 122.295 121.300 -0.549 0.000 2.335 276 W HA -0.164 4.498 4.660 0.004 0.000 0.311 276 W C 2.325 178.708 176.519 -0.228 0.000 1.213 276 W CA 2.008 59.175 57.345 -0.298 0.000 1.274 276 W CB -0.561 28.781 29.460 -0.197 0.000 1.148 276 W HN 0.254 nan 8.180 nan 0.000 0.498 277 G N -0.881 108.013 108.800 0.156 0.000 2.418 277 G HA2 -0.340 3.623 3.960 0.004 0.000 0.217 277 G HA3 -0.340 3.623 3.960 0.004 0.000 0.217 277 G C 1.105 175.942 174.900 -0.106 0.000 1.158 277 G CA 1.241 46.349 45.100 0.013 0.000 0.771 277 G HN 0.334 nan 8.290 nan 0.000 0.545 278 Y N 0.637 120.953 120.300 0.026 0.000 2.224 278 Y HA 0.045 4.597 4.550 0.004 0.000 0.289 278 Y C 2.697 178.611 175.900 0.024 0.000 1.146 278 Y CA 0.111 58.277 58.100 0.111 0.000 1.182 278 Y CB -0.556 38.110 38.460 0.345 0.000 0.983 278 Y HN 0.150 nan 8.280 nan 0.000 0.524 279 I N -0.439 120.186 120.570 0.090 0.000 2.226 279 I HA -0.310 3.862 4.170 0.004 0.000 0.245 279 I C 2.555 178.540 176.117 -0.220 0.000 1.100 279 I CA 1.238 62.504 61.300 -0.056 0.000 1.374 279 I CB -0.592 37.324 38.000 -0.139 0.000 1.057 279 I HN 0.157 nan 8.210 nan 0.000 0.413 280 A N 0.648 123.267 122.820 -0.336 0.000 1.933 280 A HA -0.131 4.191 4.320 0.004 0.000 0.218 280 A C 2.208 179.626 177.584 -0.276 0.000 1.175 280 A CA 1.353 53.162 52.037 -0.379 0.000 0.628 280 A CB -0.775 17.953 19.000 -0.453 0.000 0.814 280 A HN 0.430 nan 8.150 nan 0.000 0.444 281 L N -1.347 119.710 121.223 -0.277 0.000 2.552 281 L HA -0.012 4.331 4.340 0.004 0.000 0.227 281 L C 0.996 177.486 176.870 -0.632 0.000 1.146 281 L CA 0.581 55.182 54.840 -0.399 0.000 0.858 281 L CB -0.385 41.360 42.059 -0.524 0.000 0.969 281 L HN 0.553 nan 8.230 nan 0.000 0.451 282 N N -0.408 117.997 118.700 -0.492 0.000 2.829 282 N HA -0.249 4.494 4.740 0.004 0.000 0.250 282 N C 0.662 175.896 175.510 -0.461 0.000 1.090 282 N CA 0.853 53.587 53.050 -0.526 0.000 0.781 282 N CB -1.595 36.463 38.487 -0.715 0.000 1.124 282 N HN 0.517 nan 8.380 nan 0.000 0.559 283 H N -2.001 116.939 119.070 -0.218 0.000 2.470 283 H HA 0.172 4.731 4.556 0.004 0.000 0.289 283 H C -0.011 175.018 175.328 -0.498 0.000 1.033 283 H CA 0.763 56.654 56.048 -0.262 0.000 1.331 283 H CB 0.210 29.827 29.762 -0.242 0.000 1.414 283 H HN 0.155 nan 8.280 nan 0.000 0.545 284 F N 0.692 120.640 119.950 -0.003 0.000 2.532 284 F HA 0.364 4.893 4.527 0.004 0.000 0.321 284 F C -0.023 175.745 175.800 -0.052 0.000 1.089 284 F CA -1.047 56.928 58.000 -0.042 0.000 0.926 284 F CB 1.912 40.896 39.000 -0.026 0.000 1.168 284 F HN -0.246 nan 8.300 nan 0.000 0.459 285 K N 1.841 122.339 120.400 0.163 0.000 2.139 285 K HA 0.553 4.876 4.320 0.004 0.000 0.243 285 K C -1.091 175.591 176.600 0.136 0.000 0.983 285 K CA -0.989 55.357 56.287 0.098 0.000 0.890 285 K CB 1.650 34.184 32.500 0.056 0.000 1.090 285 K HN 0.591 nan 8.250 nan 0.000 0.445 286 Q N 1.385 121.240 119.800 0.090 0.000 2.342 286 Q HA 0.241 4.583 4.340 0.004 0.000 0.267 286 Q C -1.104 174.940 176.000 0.072 0.000 1.038 286 Q CA -1.100 54.760 55.803 0.095 0.000 0.832 286 Q CB 1.940 30.727 28.738 0.083 0.000 1.323 286 Q HN 0.412 nan 8.270 nan 0.000 0.448 287 K N 0.339 120.785 120.400 0.077 0.000 2.295 287 K HA 0.296 4.618 4.320 0.004 0.000 0.270 287 K C -0.423 176.203 176.600 0.044 0.000 1.011 287 K CA -0.249 56.074 56.287 0.061 0.000 0.953 287 K CB 1.094 33.633 32.500 0.066 0.000 0.956 287 K HN 0.483 nan 8.250 nan 0.000 0.477 288 T N 2.228 116.803 114.554 0.036 0.000 2.925 288 T HA 0.525 4.878 4.350 0.004 0.000 0.285 288 T C -0.820 173.895 174.700 0.025 0.000 1.021 288 T CA -0.912 61.203 62.100 0.026 0.000 1.042 288 T CB 0.542 69.422 68.868 0.020 0.000 1.037 288 T HN 0.495 nan 8.240 nan 0.000 0.481 289 I N 3.090 123.672 120.570 0.020 0.000 2.433 289 I HA 0.545 4.717 4.170 0.004 0.000 0.292 289 I C 0.521 176.647 176.117 0.016 0.000 1.001 289 I CA -0.667 60.644 61.300 0.019 0.000 1.119 289 I CB 1.567 39.578 38.000 0.019 0.000 1.289 289 I HN 0.815 nan 8.210 nan 0.000 0.438 290 A N 4.440 127.270 122.820 0.016 0.000 2.580 290 A HA 0.411 4.734 4.320 0.004 0.000 0.244 290 A C 1.403 178.994 177.584 0.012 0.000 1.045 290 A CA 0.945 52.990 52.037 0.014 0.000 0.761 290 A CB -0.817 18.192 19.000 0.014 0.000 0.962 290 A HN 1.486 nan 8.150 nan 0.000 0.512 291 G N 1.677 110.483 108.800 0.010 0.000 2.241 291 G HA2 -0.222 3.741 3.960 0.004 0.000 0.244 291 G HA3 -0.222 3.741 3.960 0.004 0.000 0.244 291 G C 0.171 175.075 174.900 0.007 0.000 0.998 291 G CA 0.481 45.586 45.100 0.008 0.000 0.621 291 G HN 0.883 nan 8.290 nan 0.000 0.519 292 E N 0.481 120.685 120.200 0.007 0.000 2.390 292 E HA 0.454 4.806 4.350 0.004 0.000 0.261 292 E C 0.000 176.601 176.600 0.001 0.000 1.076 292 E CA -0.241 56.162 56.400 0.005 0.000 0.905 292 E CB 0.863 30.567 29.700 0.007 0.000 0.984 292 E HN 0.190 nan 8.360 nan 0.000 0.427 293 I N 1.963 122.531 120.570 -0.003 0.000 2.389 293 I HA 0.143 4.315 4.170 0.004 0.000 0.288 293 I C 1.148 177.255 176.117 -0.017 0.000 0.999 293 I CA -0.014 61.280 61.300 -0.009 0.000 1.129 293 I CB 1.109 39.106 38.000 -0.006 0.000 1.288 293 I HN 0.727 nan 8.210 nan 0.000 0.444 294 G N 4.095 112.876 108.800 -0.032 0.000 2.453 294 G HA2 0.006 3.969 3.960 0.004 0.000 0.215 294 G HA3 0.006 3.969 3.960 0.004 0.000 0.215 294 G C 0.579 175.445 174.900 -0.057 0.000 1.147 294 G CA 0.445 45.515 45.100 -0.051 0.000 0.802 294 G HN 0.541 nan 8.290 nan 0.000 0.535 295 S N -1.533 114.134 115.700 -0.056 0.000 2.537 295 S HA 0.388 4.861 4.470 0.004 0.000 0.271 295 S C 1.167 175.750 174.600 -0.028 0.000 1.148 295 S CA 0.494 58.665 58.200 -0.049 0.000 0.868 295 S CB 1.316 64.465 63.200 -0.085 0.000 1.115 295 S HN 0.422 nan 8.310 nan 0.000 0.461 296 S N 2.429 118.119 115.700 -0.015 0.000 2.399 296 S HA -0.068 4.405 4.470 0.004 0.000 0.231 296 S C 1.218 175.816 174.600 -0.003 0.000 1.022 296 S CA 1.818 60.014 58.200 -0.007 0.000 0.983 296 S CB -0.747 62.451 63.200 -0.002 0.000 0.803 296 S HN 0.857 nan 8.310 nan 0.000 0.480 297 T N -0.402 114.151 114.554 -0.002 0.000 2.987 297 T HA 0.416 4.769 4.350 0.004 0.000 0.248 297 T C 0.602 175.314 174.700 0.020 0.000 0.997 297 T CA -0.196 61.909 62.100 0.010 0.000 1.013 297 T CB -0.121 68.756 68.868 0.016 0.000 1.077 297 T HN 0.253 nan 8.240 nan 0.000 0.483 298 M N 2.417 122.018 119.600 0.003 0.000 2.289 298 M HA 0.312 4.794 4.480 0.004 0.000 0.354 298 M C -2.170 174.104 176.300 -0.044 0.000 1.210 298 M CA -2.242 53.071 55.300 0.021 0.000 1.174 298 M CB 1.544 34.123 32.600 -0.035 0.000 1.297 298 M HN -0.100 nan 8.290 nan 0.000 0.423 299 P HA -0.213 nan 4.420 nan 0.000 0.217 299 P C 1.164 178.474 177.300 0.017 0.000 1.148 299 P CA 1.344 64.461 63.100 0.028 0.000 0.828 299 P CB -0.251 31.485 31.700 0.060 0.000 0.783 300 H N -1.928 117.139 119.070 -0.006 0.000 2.546 300 H HA 0.094 4.653 4.556 0.004 0.000 0.277 300 H C 0.346 175.666 175.328 -0.013 0.000 1.004 300 H CA 0.565 56.607 56.048 -0.010 0.000 1.231 300 H CB -0.342 29.412 29.762 -0.013 0.000 1.382 300 H HN -0.049 nan 8.280 nan 0.000 0.580 301 K N 1.997 122.103 120.400 -0.490 0.000 2.368 301 K HA 0.248 4.571 4.320 0.004 0.000 0.282 301 K C -0.654 175.848 176.600 -0.163 0.000 1.035 301 K CA -0.453 55.591 56.287 -0.404 0.000 0.973 301 K CB 1.910 34.196 32.500 -0.356 0.000 0.957 301 K HN 0.033 nan 8.250 nan 0.000 0.474 302 V N 4.879 124.728 119.914 -0.108 0.000 2.376 302 V HA 0.246 4.368 4.120 0.004 0.000 0.287 302 V C -0.320 175.735 176.094 -0.064 0.000 1.015 302 V CA -1.067 61.199 62.300 -0.058 0.000 0.834 302 V CB 1.358 33.166 31.823 -0.025 0.000 1.001 302 V HN 0.614 nan 8.190 nan 0.000 0.428 303 N N 5.827 124.498 118.700 -0.050 0.000 2.370 303 N HA 0.492 5.234 4.740 0.004 0.000 0.303 303 N C -2.443 173.068 175.510 0.001 0.000 1.103 303 N CA -1.757 51.264 53.050 -0.049 0.000 0.848 303 N CB 2.344 40.814 38.487 -0.029 0.000 1.235 303 N HN 0.318 nan 8.380 nan 0.000 0.496 304 P HA 0.113 nan 4.420 nan 0.000 0.228 304 P C 1.103 178.527 177.300 0.207 0.000 1.748 304 P CA -0.050 63.150 63.100 0.166 0.000 0.909 304 P CB -0.618 31.174 31.700 0.152 0.000 1.882 305 I N -2.758 117.874 120.570 0.103 0.000 2.454 305 I HA -0.159 4.013 4.170 0.004 0.000 0.254 305 I C 1.272 177.417 176.117 0.046 0.000 1.156 305 I CA 1.328 62.680 61.300 0.087 0.000 1.433 305 I CB -0.715 37.315 38.000 0.050 0.000 1.082 305 I HN -0.130 nan 8.210 nan 0.000 0.432 306 D N 1.462 121.834 120.400 -0.046 0.000 2.144 306 D HA -0.121 4.522 4.640 0.004 0.000 0.200 306 D C 2.095 178.269 176.300 -0.210 0.000 0.978 306 D CA 1.518 55.411 54.000 -0.178 0.000 0.833 306 D CB -0.292 40.312 40.800 -0.327 0.000 0.961 306 D HN 0.488 nan 8.370 nan 0.000 0.470 307 F N 1.670 121.657 119.950 0.063 0.000 2.186 307 F HA -0.049 4.480 4.527 0.004 0.000 0.299 307 F C 2.488 178.325 175.800 0.061 0.000 1.090 307 F CA 0.745 58.783 58.000 0.064 0.000 1.307 307 F CB -0.151 38.887 39.000 0.063 0.000 1.019 307 F HN -0.101 nan 8.300 nan 0.000 0.489 308 E N 0.057 120.411 120.200 0.256 0.000 2.072 308 E HA -0.214 4.139 4.350 0.004 0.000 0.191 308 E C 2.035 178.670 176.600 0.059 0.000 0.985 308 E CA 0.945 57.435 56.400 0.150 0.000 0.801 308 E CB -0.378 29.437 29.700 0.192 0.000 0.750 308 E HN 0.375 nan 8.360 nan 0.000 0.452 309 N N 0.713 119.437 118.700 0.039 0.000 2.120 309 N HA -0.181 4.562 4.740 0.004 0.000 0.188 309 N C 1.964 177.444 175.510 -0.051 0.000 1.024 309 N CA 1.336 54.378 53.050 -0.013 0.000 0.852 309 N CB 0.002 38.473 38.487 -0.026 0.000 1.003 309 N HN 0.003 nan 8.380 nan 0.000 0.424 310 S N 0.775 116.461 115.700 -0.023 0.000 2.348 310 S HA -0.179 4.294 4.470 0.004 0.000 0.221 310 S C 1.832 176.432 174.600 0.001 0.000 1.033 310 S CA 1.455 59.651 58.200 -0.007 0.000 1.010 310 S CB -0.460 62.778 63.200 0.063 0.000 0.891 310 S HN 0.452 nan 8.310 nan 0.000 0.442 311 E N -0.044 120.170 120.200 0.023 0.000 2.049 311 E HA -0.142 4.211 4.350 0.004 0.000 0.198 311 E C 2.140 178.705 176.600 -0.060 0.000 1.007 311 E CA 1.342 57.732 56.400 -0.017 0.000 0.809 311 E CB -0.843 28.832 29.700 -0.042 0.000 0.749 311 E HN 0.631 nan 8.360 nan 0.000 0.450 312 G N 0.966 109.726 108.800 -0.066 0.000 2.446 312 G HA2 -0.286 3.676 3.960 0.004 0.000 0.217 312 G HA3 -0.286 3.676 3.960 0.004 0.000 0.217 312 G C 1.511 176.333 174.900 -0.130 0.000 1.168 312 G CA 0.851 45.896 45.100 -0.092 0.000 0.771 312 G HN 0.234 nan 8.290 nan 0.000 0.551 313 N N 0.286 118.910 118.700 -0.127 0.000 2.309 313 N HA 0.007 4.750 4.740 0.004 0.000 0.182 313 N C 2.274 177.696 175.510 -0.147 0.000 1.018 313 N CA 0.551 53.507 53.050 -0.157 0.000 0.876 313 N CB -0.074 38.328 38.487 -0.143 0.000 0.972 313 N HN 0.298 nan 8.380 nan 0.000 0.434 314 L N 0.282 121.448 121.223 -0.096 0.000 2.156 314 L HA -0.017 4.326 4.340 0.004 0.000 0.208 314 L C 2.519 179.337 176.870 -0.087 0.000 1.095 314 L CA 0.921 55.726 54.840 -0.058 0.000 0.770 314 L CB -0.707 41.354 42.059 0.003 0.000 0.914 314 L HN 0.143 nan 8.230 nan 0.000 0.439 315 G N 0.379 109.111 108.800 -0.113 0.000 2.446 315 G HA2 -0.240 3.723 3.960 0.004 0.000 0.217 315 G HA3 -0.240 3.723 3.960 0.004 0.000 0.217 315 G C 1.617 176.408 174.900 -0.181 0.000 1.168 315 G CA 0.747 45.770 45.100 -0.129 0.000 0.771 315 G HN 0.225 nan 8.290 nan 0.000 0.551 316 L N 0.413 121.461 121.223 -0.291 0.000 2.072 316 L HA -0.021 4.321 4.340 0.004 0.000 0.205 316 L C 3.113 179.755 176.870 -0.380 0.000 1.079 316 L CA 1.186 55.739 54.840 -0.479 0.000 0.752 316 L CB -0.435 41.036 42.059 -0.980 0.000 0.906 316 L HN 0.341 nan 8.230 nan 0.000 0.436 317 S N 0.347 115.900 115.700 -0.245 0.000 2.359 317 S HA -0.231 4.241 4.470 0.004 0.000 0.223 317 S C 1.909 176.451 174.600 -0.096 0.000 1.039 317 S CA 2.020 60.176 58.200 -0.073 0.000 1.042 317 S CB -0.256 62.915 63.200 -0.049 0.000 0.915 317 S HN 0.430 nan 8.310 nan 0.000 0.439 318 N N 1.667 120.317 118.700 -0.084 0.000 2.149 318 N HA 0.013 4.756 4.740 0.004 0.000 0.188 318 N C 1.825 177.302 175.510 -0.053 0.000 1.019 318 N CA 1.366 54.382 53.050 -0.056 0.000 0.857 318 N CB -0.890 37.577 38.487 -0.034 0.000 0.997 318 N HN 0.530 nan 8.380 nan 0.000 0.426 319 A N 0.293 123.068 122.820 -0.075 0.000 1.902 319 A HA -0.073 4.249 4.320 0.004 0.000 0.217 319 A C 2.449 180.023 177.584 -0.016 0.000 1.181 319 A CA 1.321 53.325 52.037 -0.054 0.000 0.623 319 A CB -0.716 18.228 19.000 -0.094 0.000 0.818 319 A HN 0.108 nan 8.150 nan 0.000 0.443 320 V N 0.150 120.044 119.914 -0.034 0.000 2.323 320 V HA -0.221 3.902 4.120 0.004 0.000 0.244 320 V C 2.565 178.659 176.094 -0.000 0.000 1.041 320 V CA 1.835 64.140 62.300 0.010 0.000 1.025 320 V CB -0.793 31.042 31.823 0.021 0.000 0.656 320 V HN 0.565 nan 8.190 nan 0.000 0.451 321 L N -0.185 120.973 121.223 -0.107 0.000 2.042 321 L HA -0.245 4.098 4.340 0.004 0.000 0.210 321 L C 2.653 179.548 176.870 0.041 0.000 1.076 321 L CA 1.800 56.536 54.840 -0.174 0.000 0.749 321 L CB -0.650 41.229 42.059 -0.300 0.000 0.893 321 L HN 0.372 nan 8.230 nan 0.000 0.432 322 Q N -0.234 119.587 119.800 0.035 0.000 2.079 322 Q HA -0.254 4.089 4.340 0.004 0.000 0.200 322 Q C 2.125 178.160 176.000 0.057 0.000 0.974 322 Q CA 1.857 57.691 55.803 0.053 0.000 0.840 322 Q CB -0.291 28.469 28.738 0.036 0.000 0.898 322 Q HN 0.516 nan 8.270 nan 0.000 0.430 323 H N -0.747 118.325 119.070 0.004 0.000 2.353 323 H HA -0.090 4.469 4.556 0.004 0.000 0.300 323 H C 1.472 176.809 175.328 0.016 0.000 1.090 323 H CA 1.871 57.920 56.048 0.002 0.000 1.327 323 H CB -0.215 29.540 29.762 -0.012 0.000 1.383 323 H HN 0.283 nan 8.280 nan 0.000 0.508 324 L N 0.214 121.424 121.223 -0.021 0.000 2.046 324 L HA -0.068 4.275 4.340 0.004 0.000 0.208 324 L C 2.758 179.584 176.870 -0.073 0.000 1.077 324 L CA 1.737 56.553 54.840 -0.039 0.000 0.747 324 L CB -1.132 41.041 42.059 0.190 0.000 0.896 324 L HN 0.456 nan 8.230 nan 0.000 0.432 325 A N -1.658 121.185 122.820 0.038 0.000 1.940 325 A HA -0.192 4.130 4.320 0.004 0.000 0.219 325 A C 2.464 180.011 177.584 -0.062 0.000 1.176 325 A CA 2.156 54.193 52.037 0.001 0.000 0.631 325 A CB -0.644 18.407 19.000 0.084 0.000 0.814 325 A HN 0.439 nan 8.150 nan 0.000 0.446 326 S N -1.059 114.584 115.700 -0.095 0.000 2.425 326 S HA -0.017 4.456 4.470 0.004 0.000 0.225 326 S C 1.973 176.485 174.600 -0.147 0.000 1.024 326 S CA 1.090 59.229 58.200 -0.102 0.000 0.951 326 S CB 0.011 63.163 63.200 -0.080 0.000 0.796 326 S HN 0.592 nan 8.310 nan 0.000 0.498 327 K N 1.578 121.826 120.400 -0.253 0.000 2.214 327 K HA 0.227 4.550 4.320 0.004 0.000 0.201 327 K C 1.926 178.430 176.600 -0.159 0.000 1.049 327 K CA 0.424 56.559 56.287 -0.253 0.000 0.978 327 K CB -0.404 31.808 32.500 -0.480 0.000 0.842 327 K HN 0.297 nan 8.250 nan 0.000 0.474 328 L N 1.376 122.497 121.223 -0.171 0.000 2.043 328 L HA -0.138 4.204 4.340 0.004 0.000 0.212 328 L C -0.745 176.142 176.870 0.029 0.000 1.075 328 L CA 1.397 56.157 54.840 -0.133 0.000 0.752 328 L CB -1.288 40.605 42.059 -0.277 0.000 0.891 328 L HN 0.145 nan 8.230 nan 0.000 0.432 329 P HA -0.008 nan 4.420 nan 0.000 0.242 329 P C -0.332 176.969 177.300 0.001 0.000 1.197 329 P CA 0.674 63.789 63.100 0.025 0.000 0.765 329 P CB 0.115 31.808 31.700 -0.012 0.000 0.936 330 V N -0.386 119.520 119.914 -0.014 0.000 2.347 330 V HA 0.475 4.597 4.120 0.004 0.000 0.280 330 V C 0.190 176.271 176.094 -0.022 0.000 1.021 330 V CA -0.247 62.036 62.300 -0.029 0.000 0.847 330 V CB 1.398 33.192 31.823 -0.049 0.000 0.990 330 V HN -0.113 nan 8.190 nan 0.000 0.444 331 S N 4.525 120.211 115.700 -0.024 0.000 2.575 331 S HA 0.517 4.990 4.470 0.004 0.000 0.278 331 S C -0.415 174.157 174.600 -0.048 0.000 1.139 331 S CA -0.877 57.312 58.200 -0.018 0.000 0.954 331 S CB 1.247 64.461 63.200 0.023 0.000 1.054 331 S HN 0.743 nan 8.310 nan 0.000 0.483 332 R N 3.362 123.808 120.500 -0.091 0.000 2.421 332 R HA 0.085 4.427 4.340 0.004 0.000 0.305 332 R C 0.365 176.661 176.300 -0.007 0.000 1.039 332 R CA 0.081 56.057 56.100 -0.206 0.000 1.003 332 R CB 0.109 30.209 30.300 -0.334 0.000 0.959 332 R HN 0.698 nan 8.270 nan 0.000 0.427 333 W N 0.762 122.059 121.300 -0.005 0.000 1.922 333 W HA -0.374 4.288 4.660 0.004 0.000 0.275 333 W C 1.459 177.971 176.519 -0.012 0.000 1.129 333 W CA 0.881 58.221 57.345 -0.008 0.000 1.077 333 W CB -1.344 28.111 29.460 -0.007 0.000 0.883 333 W HN 0.517 nan 8.180 nan 0.000 0.546 334 Q N 1.938 121.894 119.800 0.261 0.000 2.444 334 Q HA 0.075 4.417 4.340 0.004 0.000 0.206 334 Q C 0.472 176.523 176.000 0.084 0.000 0.948 334 Q CA 1.853 57.726 55.803 0.117 0.000 0.946 334 Q CB -0.047 28.729 28.738 0.064 0.000 1.027 334 Q HN 0.357 nan 8.270 nan 0.000 0.513 335 R N -2.165 118.401 120.500 0.109 0.000 3.892 335 R HA 0.207 4.549 4.340 0.004 0.000 0.268 335 R C -2.157 174.187 176.300 0.074 0.000 0.957 335 R CA -0.508 55.635 56.100 0.071 0.000 0.927 335 R CB -0.675 29.657 30.300 0.053 0.000 1.324 335 R HN -0.002 nan 8.270 nan 0.000 0.561 336 D N 0.530 120.959 120.400 0.047 0.000 2.450 336 D HA 0.438 5.081 4.640 0.004 0.000 0.238 336 D C -0.081 176.242 176.300 0.038 0.000 1.020 336 D CA -1.055 52.967 54.000 0.037 0.000 1.010 336 D CB 1.161 41.962 40.800 0.003 0.000 1.342 336 D HN 0.459 nan 8.370 nan 0.000 0.530 337 L N 0.299 121.541 121.223 0.032 0.000 2.611 337 L HA 0.137 4.479 4.340 0.004 0.000 0.229 337 L C 1.795 178.676 176.870 0.018 0.000 1.137 337 L CA 0.978 55.835 54.840 0.029 0.000 0.901 337 L CB -0.784 41.289 42.059 0.024 0.000 1.098 337 L HN 0.756 nan 8.230 nan 0.000 0.456 338 T N -3.148 111.413 114.554 0.012 0.000 2.803 338 T HA -0.212 4.140 4.350 0.004 0.000 0.269 338 T C 1.618 176.315 174.700 -0.005 0.000 1.052 338 T CA 1.289 63.392 62.100 0.005 0.000 1.136 338 T CB -0.552 68.316 68.868 0.001 0.000 0.864 338 T HN 0.572 nan 8.240 nan 0.000 0.467 339 D N 1.494 121.891 120.400 -0.005 0.000 2.178 339 D HA -0.103 4.540 4.640 0.004 0.000 0.201 339 D C 2.279 178.546 176.300 -0.055 0.000 0.980 339 D CA 1.317 55.287 54.000 -0.051 0.000 0.842 339 D CB -0.843 39.941 40.800 -0.027 0.000 0.948 339 D HN 0.495 nan 8.370 nan 0.000 0.472 340 S N -0.415 115.285 115.700 0.001 0.000 2.353 340 S HA -0.226 4.247 4.470 0.004 0.000 0.222 340 S C 2.064 176.663 174.600 -0.002 0.000 1.035 340 S CA 2.438 60.648 58.200 0.015 0.000 1.025 340 S CB -0.904 62.309 63.200 0.020 0.000 0.902 340 S HN 0.443 nan 8.310 nan 0.000 0.440 341 T N 0.517 115.069 114.554 -0.003 0.000 2.904 341 T HA 0.010 4.363 4.350 0.004 0.000 0.267 341 T C 1.674 176.369 174.700 -0.008 0.000 1.059 341 T CA 1.294 63.395 62.100 0.002 0.000 1.137 341 T CB -0.342 68.531 68.868 0.008 0.000 0.879 341 T HN 0.250 nan 8.240 nan 0.000 0.467 342 V N 1.314 121.215 119.914 -0.022 0.000 2.358 342 V HA -0.022 4.101 4.120 0.004 0.000 0.246 342 V C 2.533 178.581 176.094 -0.076 0.000 1.047 342 V CA 1.350 63.635 62.300 -0.025 0.000 1.035 342 V CB -0.523 31.285 31.823 -0.025 0.000 0.658 342 V HN 0.461 nan 8.190 nan 0.000 0.452 343 L N -0.424 120.711 121.223 -0.147 0.000 2.362 343 L HA -0.070 4.273 4.340 0.004 0.000 0.219 343 L C 2.536 179.324 176.870 -0.137 0.000 1.134 343 L CA 0.987 55.677 54.840 -0.250 0.000 0.807 343 L CB -0.432 41.352 42.059 -0.459 0.000 0.927 343 L HN 0.259 nan 8.230 nan 0.000 0.447 344 R N -0.158 120.318 120.500 -0.039 0.000 2.285 344 R HA -0.042 4.301 4.340 0.004 0.000 0.213 344 R C 1.019 177.328 176.300 0.014 0.000 1.068 344 R CA 0.536 56.653 56.100 0.028 0.000 1.004 344 R CB -0.197 30.128 30.300 0.041 0.000 0.873 344 R HN 0.448 nan 8.270 nan 0.000 0.467 345 N N 0.500 119.185 118.700 -0.024 0.000 2.235 345 N HA 0.060 4.802 4.740 0.004 0.000 0.209 345 N C 1.290 176.737 175.510 -0.105 0.000 1.122 345 N CA 0.082 53.104 53.050 -0.046 0.000 0.845 345 N CB 0.498 38.976 38.487 -0.015 0.000 1.004 345 N HN 0.196 nan 8.380 nan 0.000 0.499 346 L N 0.324 121.473 121.223 -0.124 0.000 2.043 346 L HA -0.128 4.215 4.340 0.004 0.000 0.212 346 L C 2.414 178.901 176.870 -0.639 0.000 1.075 346 L CA 1.542 56.259 54.840 -0.205 0.000 0.752 346 L CB -0.594 41.389 42.059 -0.126 0.000 0.891 346 L HN 0.208 nan 8.230 nan 0.000 0.432 347 G N -1.112 107.180 108.800 -0.847 0.000 2.484 347 G HA2 -0.090 3.873 3.960 0.004 0.000 0.218 347 G HA3 -0.090 3.873 3.960 0.004 0.000 0.218 347 G C 1.545 176.186 174.900 -0.432 0.000 1.130 347 G CA 0.542 45.091 45.100 -0.918 0.000 0.784 347 G HN 0.185 nan 8.290 nan 0.000 0.543 348 V N 1.530 121.258 119.914 -0.310 0.000 2.244 348 V HA -0.052 4.070 4.120 0.004 0.000 0.244 348 V C 3.146 179.082 176.094 -0.263 0.000 1.042 348 V CA 2.100 64.231 62.300 -0.282 0.000 1.006 348 V CB -1.100 30.632 31.823 -0.153 0.000 0.641 348 V HN 0.388 nan 8.190 nan 0.000 0.446 349 G N -0.131 108.556 108.800 -0.189 0.000 2.446 349 G HA2 -0.239 3.724 3.960 0.004 0.000 0.217 349 G HA3 -0.239 3.724 3.960 0.004 0.000 0.217 349 G C 1.593 176.353 174.900 -0.234 0.000 1.168 349 G CA 1.167 46.167 45.100 -0.167 0.000 0.771 349 G HN 0.488 nan 8.290 nan 0.000 0.551 350 I N 1.275 121.642 120.570 -0.339 0.000 2.315 350 I HA -0.064 4.108 4.170 0.004 0.000 0.248 350 I C 3.058 179.041 176.117 -0.223 0.000 1.117 350 I CA 0.836 61.976 61.300 -0.266 0.000 1.404 350 I CB -0.407 37.435 38.000 -0.263 0.000 1.071 350 I HN 0.247 nan 8.210 nan 0.000 0.419 351 G N 0.324 108.967 108.800 -0.260 0.000 2.459 351 G HA2 -0.284 3.679 3.960 0.004 0.000 0.217 351 G HA3 -0.284 3.679 3.960 0.004 0.000 0.217 351 G C 1.448 176.181 174.900 -0.278 0.000 1.183 351 G CA 0.770 45.711 45.100 -0.266 0.000 0.776 351 G HN 0.242 nan 8.290 nan 0.000 0.552 352 Y N 1.416 121.594 120.300 -0.204 0.000 2.165 352 Y HA -0.044 4.508 4.550 0.004 0.000 0.286 352 Y C 3.186 178.888 175.900 -0.329 0.000 1.155 352 Y CA 0.782 58.742 58.100 -0.233 0.000 1.164 352 Y CB -0.784 37.566 38.460 -0.184 0.000 0.978 352 Y HN 0.272 nan 8.280 nan 0.000 0.513 353 A N 0.063 122.752 122.820 -0.219 0.000 1.902 353 A HA -0.154 4.169 4.320 0.004 0.000 0.217 353 A C 2.304 179.256 177.584 -1.053 0.000 1.181 353 A CA 1.660 53.364 52.037 -0.555 0.000 0.623 353 A CB -1.094 17.654 19.000 -0.420 0.000 0.818 353 A HN 0.467 nan 8.150 nan 0.000 0.443 354 L N -0.728 120.082 121.223 -0.688 0.000 2.046 354 L HA -0.181 4.161 4.340 0.004 0.000 0.208 354 L C 2.493 179.073 176.870 -0.483 0.000 1.077 354 L CA 1.271 55.751 54.840 -0.600 0.000 0.747 354 L CB -0.639 41.257 42.059 -0.272 0.000 0.896 354 L HN 0.376 nan 8.230 nan 0.000 0.432 355 I N 0.156 120.512 120.570 -0.357 0.000 2.226 355 I HA -0.289 3.884 4.170 0.004 0.000 0.245 355 I C 2.837 178.784 176.117 -0.283 0.000 1.100 355 I CA 1.254 62.369 61.300 -0.308 0.000 1.374 355 I CB -0.447 37.325 38.000 -0.380 0.000 1.057 355 I HN 0.195 nan 8.210 nan 0.000 0.413 356 A N 0.354 123.002 122.820 -0.285 0.000 1.902 356 A HA -0.220 4.103 4.320 0.004 0.000 0.217 356 A C 2.168 179.758 177.584 0.011 0.000 1.181 356 A CA 1.516 53.467 52.037 -0.145 0.000 0.623 356 A CB -0.909 18.026 19.000 -0.109 0.000 0.818 356 A HN 0.381 nan 8.150 nan 0.000 0.443 357 Y N 0.240 120.491 120.300 -0.082 0.000 2.165 357 Y HA -0.218 4.335 4.550 0.005 0.000 0.286 357 Y C 2.627 178.471 175.900 -0.093 0.000 1.155 357 Y CA 1.173 59.239 58.100 -0.057 0.000 1.164 357 Y CB -1.235 37.153 38.460 -0.120 0.000 0.978 357 Y HN 0.467 nan 8.280 nan 0.000 0.513 358 Q N -0.912 118.860 119.800 -0.047 0.000 2.079 358 Q HA -0.154 4.189 4.340 0.004 0.000 0.200 358 Q C 2.632 178.629 176.000 -0.005 0.000 0.974 358 Q CA 1.631 57.423 55.803 -0.017 0.000 0.840 358 Q CB -0.331 28.372 28.738 -0.059 0.000 0.898 358 Q HN 0.338 nan 8.270 nan 0.000 0.430 359 S N -0.317 115.354 115.700 -0.048 0.000 2.356 359 S HA -0.165 4.307 4.470 0.004 0.000 0.223 359 S C 1.964 176.486 174.600 -0.130 0.000 1.032 359 S CA 1.673 59.822 58.200 -0.085 0.000 1.005 359 S CB -0.297 62.842 63.200 -0.101 0.000 0.867 359 S HN 0.392 nan 8.310 nan 0.000 0.449 360 T N 2.840 117.372 114.554 -0.036 0.000 2.684 360 T HA -0.046 4.306 4.350 0.004 0.000 0.267 360 T C 1.728 176.423 174.700 -0.009 0.000 1.036 360 T CA 1.542 63.640 62.100 -0.003 0.000 1.148 360 T CB -0.468 68.544 68.868 0.239 0.000 0.863 360 T HN 0.309 nan 8.240 nan 0.000 0.436 361 L N 0.554 121.812 121.223 0.058 0.000 2.042 361 L HA -0.152 4.190 4.340 0.004 0.000 0.210 361 L C 2.688 179.569 176.870 0.019 0.000 1.076 361 L CA 1.505 56.391 54.840 0.076 0.000 0.749 361 L CB -0.452 41.683 42.059 0.127 0.000 0.893 361 L HN 0.225 nan 8.230 nan 0.000 0.432 362 K N 0.035 120.416 120.400 -0.031 0.000 2.026 362 K HA -0.161 4.162 4.320 0.004 0.000 0.208 362 K C 2.052 178.575 176.600 -0.128 0.000 1.048 362 K CA 1.512 57.766 56.287 -0.057 0.000 0.929 362 K CB -0.363 32.102 32.500 -0.058 0.000 0.713 362 K HN 0.334 nan 8.250 nan 0.000 0.439 363 G N 0.251 108.844 108.800 -0.345 0.000 2.422 363 G HA2 -0.199 3.763 3.960 0.004 0.000 0.218 363 G HA3 -0.199 3.763 3.960 0.004 0.000 0.218 363 G C 1.476 176.282 174.900 -0.156 0.000 1.146 363 G CA 0.808 45.548 45.100 -0.600 0.000 0.769 363 G HN 0.208 nan 8.290 nan 0.000 0.547 364 V N 1.906 121.832 119.914 0.020 0.000 2.343 364 V HA -0.204 3.919 4.120 0.004 0.000 0.247 364 V C 3.230 179.414 176.094 0.150 0.000 1.051 364 V CA 2.334 64.782 62.300 0.247 0.000 1.036 364 V CB -0.434 31.550 31.823 0.269 0.000 0.654 364 V HN 0.620 nan 8.190 nan 0.000 0.451 365 S N -0.331 115.421 115.700 0.087 0.000 2.469 365 S HA -0.166 4.307 4.470 0.004 0.000 0.238 365 S C 1.691 176.341 174.600 0.084 0.000 0.998 365 S CA 1.140 59.387 58.200 0.078 0.000 0.957 365 S CB -0.373 62.860 63.200 0.055 0.000 0.764 365 S HN 0.674 nan 8.310 nan 0.000 0.514 366 K N 0.368 120.818 120.400 0.084 0.000 2.393 366 K HA 0.332 4.654 4.320 0.004 0.000 0.193 366 K C -0.049 176.631 176.600 0.133 0.000 1.026 366 K CA -0.161 56.181 56.287 0.093 0.000 1.064 366 K CB 0.012 32.551 32.500 0.066 0.000 0.833 366 K HN 0.386 nan 8.250 nan 0.000 0.521 367 L N 2.323 123.642 121.223 0.160 0.000 2.455 367 L HA 0.050 4.393 4.340 0.004 0.000 0.272 367 L C -0.175 176.862 176.870 0.278 0.000 1.174 367 L CA 0.509 55.455 54.840 0.177 0.000 0.869 367 L CB 0.405 42.497 42.059 0.055 0.000 1.130 367 L HN 0.098 nan 8.230 nan 0.000 0.474 368 E N 2.538 122.929 120.200 0.319 0.000 2.244 368 E HA 0.253 4.606 4.350 0.004 0.000 0.260 368 E C -0.998 175.760 176.600 0.263 0.000 0.884 368 E CA -0.635 55.937 56.400 0.288 0.000 0.777 368 E CB 2.841 32.645 29.700 0.173 0.000 1.197 368 E HN 0.272 nan 8.360 nan 0.000 0.416 369 V N 3.543 123.511 119.914 0.089 0.000 2.655 369 V HA 0.010 4.133 4.120 0.004 0.000 0.300 369 V C 0.004 175.964 176.094 -0.223 0.000 1.044 369 V CA 0.287 62.361 62.300 -0.376 0.000 1.095 369 V CB 0.689 31.977 31.823 -0.892 0.000 0.952 369 V HN 0.732 nan 8.190 nan 0.000 0.485 370 N N 5.161 123.699 118.700 -0.271 0.000 2.949 370 N HA 0.277 5.019 4.740 0.004 0.000 0.243 370 N C 1.086 176.534 175.510 -0.102 0.000 1.113 370 N CA -0.475 52.507 53.050 -0.112 0.000 0.980 370 N CB 0.179 38.634 38.487 -0.053 0.000 1.256 370 N HN 0.639 nan 8.380 nan 0.000 0.508 371 R N 0.665 121.101 120.500 -0.107 0.000 2.096 371 R HA -0.123 4.220 4.340 0.004 0.000 0.235 371 R C 0.880 177.151 176.300 -0.048 0.000 1.127 371 R CA 1.317 57.357 56.100 -0.100 0.000 0.968 371 R CB 0.018 30.276 30.300 -0.070 0.000 0.861 371 R HN 0.513 nan 8.270 nan 0.000 0.440 372 D N -0.491 119.904 120.400 -0.008 0.000 2.123 372 D HA -0.189 4.453 4.640 0.004 0.000 0.196 372 D C 1.766 178.085 176.300 0.031 0.000 0.992 372 D CA 1.465 55.473 54.000 0.014 0.000 0.833 372 D CB -0.322 40.496 40.800 0.030 0.000 0.954 372 D HN 0.368 nan 8.370 nan 0.000 0.455 373 H N 0.223 119.284 119.070 -0.015 0.000 2.326 373 H HA 0.042 4.600 4.556 0.004 0.000 0.301 373 H C 2.234 177.582 175.328 0.033 0.000 1.081 373 H CA 1.065 57.125 56.048 0.021 0.000 1.334 373 H CB -0.346 29.434 29.762 0.030 0.000 1.385 373 H HN 0.005 nan 8.280 nan 0.000 0.504 374 L N -0.170 121.067 121.223 0.023 0.000 2.013 374 L HA -0.221 4.122 4.340 0.004 0.000 0.212 374 L C 2.486 179.261 176.870 -0.157 0.000 1.073 374 L CA 1.307 56.065 54.840 -0.137 0.000 0.753 374 L CB -0.389 41.513 42.059 -0.262 0.000 0.890 374 L HN 0.350 nan 8.230 nan 0.000 0.432 375 L N -0.849 120.305 121.223 -0.116 0.000 2.072 375 L HA -0.205 4.137 4.340 0.004 0.000 0.205 375 L C 2.214 179.041 176.870 -0.071 0.000 1.079 375 L CA 1.194 55.977 54.840 -0.093 0.000 0.752 375 L CB -0.483 41.538 42.059 -0.064 0.000 0.906 375 L HN 0.286 nan 8.230 nan 0.000 0.436 376 D N 0.117 120.480 120.400 -0.062 0.000 2.117 376 D HA -0.258 4.384 4.640 0.004 0.000 0.197 376 D C 2.086 178.429 176.300 0.072 0.000 0.987 376 D CA 1.282 55.286 54.000 0.007 0.000 0.829 376 D CB 0.168 40.970 40.800 0.003 0.000 0.961 376 D HN 0.258 nan 8.370 nan 0.000 0.460 377 E N -0.351 119.792 120.200 -0.094 0.000 2.051 377 E HA -0.183 4.169 4.350 0.004 0.000 0.192 377 E C 2.346 178.949 176.600 0.005 0.000 0.991 377 E CA 0.799 57.174 56.400 -0.041 0.000 0.799 377 E CB -0.201 29.436 29.700 -0.104 0.000 0.748 377 E HN 0.327 nan 8.360 nan 0.000 0.449 378 L N 0.884 122.063 121.223 -0.073 0.000 2.043 378 L HA -0.232 4.110 4.340 0.004 0.000 0.212 378 L C 2.326 179.092 176.870 -0.173 0.000 1.075 378 L CA 1.695 56.455 54.840 -0.134 0.000 0.752 378 L CB -0.339 41.617 42.059 -0.172 0.000 0.891 378 L HN 0.205 nan 8.230 nan 0.000 0.432 379 D N -1.341 119.000 120.400 -0.098 0.000 2.378 379 D HA -0.145 4.497 4.640 0.004 0.000 0.222 379 D C 1.238 177.522 176.300 -0.026 0.000 0.980 379 D CA 0.896 54.877 54.000 -0.032 0.000 0.907 379 D CB 0.088 40.868 40.800 -0.034 0.000 0.899 379 D HN 0.429 nan 8.370 nan 0.000 0.527 380 H N -1.205 117.938 119.070 0.122 0.000 2.505 380 H HA 0.376 4.934 4.556 0.004 0.000 0.286 380 H C -0.051 175.362 175.328 0.141 0.000 1.072 380 H CA -0.152 55.990 56.048 0.156 0.000 1.141 380 H CB 0.372 30.174 29.762 0.066 0.000 1.550 380 H HN -0.036 nan 8.280 nan 0.000 0.547 381 N N -0.247 118.534 118.700 0.135 0.000 2.622 381 N HA -0.025 4.717 4.740 0.004 0.000 0.304 381 N C -0.124 175.363 175.510 -0.037 0.000 1.844 381 N CA -0.023 53.062 53.050 0.057 0.000 0.886 381 N CB 0.146 38.639 38.487 0.011 0.000 1.366 381 N HN 0.367 nan 8.380 nan 0.000 0.491 382 W N 1.328 122.615 121.300 -0.020 0.000 2.424 382 W HA -0.086 4.577 4.660 0.005 0.000 0.264 382 W C 1.693 178.183 176.519 -0.049 0.000 1.229 382 W CA 0.595 57.917 57.345 -0.038 0.000 1.208 382 W CB 0.113 29.543 29.460 -0.049 0.000 1.127 382 W HN 0.236 nan 8.180 nan 0.000 0.588 383 E N -0.135 120.141 120.200 0.127 0.000 2.265 383 E HA -0.191 4.161 4.350 0.004 0.000 0.196 383 E C 2.233 178.828 176.600 -0.009 0.000 0.996 383 E CA 1.644 58.065 56.400 0.035 0.000 0.832 383 E CB -0.808 28.901 29.700 0.015 0.000 0.756 383 E HN 0.276 nan 8.360 nan 0.000 0.491 384 V N -1.128 118.779 119.914 -0.011 0.000 3.026 384 V HA -0.117 4.006 4.120 0.004 0.000 0.265 384 V C 1.549 177.619 176.094 -0.039 0.000 1.121 384 V CA 1.258 63.559 62.300 0.002 0.000 1.142 384 V CB -0.633 31.209 31.823 0.032 0.000 0.730 384 V HN 0.239 nan 8.190 nan 0.000 0.503 385 L N 0.271 121.430 121.223 -0.107 0.000 2.599 385 L HA 0.240 4.583 4.340 0.004 0.000 0.230 385 L C 2.772 179.543 176.870 -0.165 0.000 1.141 385 L CA 0.639 55.347 54.840 -0.219 0.000 0.877 385 L CB -0.735 41.236 42.059 -0.148 0.000 1.009 385 L HN 0.413 nan 8.230 nan 0.000 0.447 386 A N 0.550 123.299 122.820 -0.119 0.000 1.902 386 A HA -0.255 4.068 4.320 0.004 0.000 0.217 386 A C 2.277 179.801 177.584 -0.099 0.000 1.181 386 A CA 1.864 53.817 52.037 -0.140 0.000 0.623 386 A CB -0.325 18.576 19.000 -0.166 0.000 0.818 386 A HN 0.493 nan 8.150 nan 0.000 0.443 387 E N -0.185 119.983 120.200 -0.052 0.000 2.023 387 E HA -0.171 4.182 4.350 0.004 0.000 0.196 387 E C -0.574 176.028 176.600 0.004 0.000 1.003 387 E CA 1.614 58.029 56.400 0.024 0.000 0.809 387 E CB -0.595 29.181 29.700 0.127 0.000 0.755 387 E HN 0.476 nan 8.360 nan 0.000 0.449 388 P HA -0.125 nan 4.420 nan 0.000 0.217 388 P C 1.559 178.831 177.300 -0.046 0.000 1.151 388 P CA 1.210 64.241 63.100 -0.116 0.000 0.828 388 P CB -0.138 31.295 31.700 -0.445 0.000 0.788 389 I N 0.686 121.221 120.570 -0.058 0.000 2.127 389 I HA -0.323 3.850 4.170 0.004 0.000 0.241 389 I C 2.847 179.010 176.117 0.077 0.000 1.075 389 I CA 2.154 63.474 61.300 0.033 0.000 1.334 389 I CB -0.993 37.044 38.000 0.061 0.000 1.040 389 I HN 0.026 nan 8.210 nan 0.000 0.405 390 Q N 0.342 120.173 119.800 0.052 0.000 2.170 390 Q HA -0.152 4.190 4.340 0.004 0.000 0.203 390 Q C 1.805 177.863 176.000 0.097 0.000 0.976 390 Q CA 2.212 58.065 55.803 0.083 0.000 0.858 390 Q CB -0.967 27.807 28.738 0.061 0.000 0.907 390 Q HN 0.341 nan 8.270 nan 0.000 0.433 391 T N 0.233 114.838 114.554 0.084 0.000 2.812 391 T HA -0.023 4.329 4.350 0.004 0.000 0.264 391 T C 1.920 176.665 174.700 0.075 0.000 1.042 391 T CA 1.118 63.266 62.100 0.079 0.000 1.140 391 T CB -0.274 68.642 68.868 0.080 0.000 0.870 391 T HN 0.133 nan 8.240 nan 0.000 0.445 392 V N 1.740 121.714 119.914 0.099 0.000 2.343 392 V HA -0.205 3.918 4.120 0.004 0.000 0.247 392 V C 2.483 178.705 176.094 0.212 0.000 1.051 392 V CA 1.697 64.094 62.300 0.161 0.000 1.036 392 V CB -0.655 31.274 31.823 0.177 0.000 0.654 392 V HN 0.472 nan 8.190 nan 0.000 0.451 393 M N -0.864 118.836 119.600 0.167 0.000 2.149 393 M HA -0.210 4.273 4.480 0.004 0.000 0.261 393 M C 2.414 178.788 176.300 0.124 0.000 1.064 393 M CA 1.903 57.300 55.300 0.162 0.000 1.102 393 M CB -0.471 32.213 32.600 0.140 0.000 1.369 393 M HN 0.188 nan 8.290 nan 0.000 0.408 394 R N -0.479 120.071 120.500 0.084 0.000 2.081 394 R HA -0.142 4.200 4.340 0.004 0.000 0.235 394 R C 2.328 178.619 176.300 -0.015 0.000 1.131 394 R CA 1.487 57.613 56.100 0.044 0.000 0.960 394 R CB -0.428 29.895 30.300 0.039 0.000 0.856 394 R HN 0.362 nan 8.270 nan 0.000 0.436 395 R N 0.152 120.605 120.500 -0.077 0.000 2.091 395 R HA -0.171 4.171 4.340 0.004 0.000 0.238 395 R C 0.744 176.820 176.300 -0.373 0.000 1.136 395 R CA 1.649 57.580 56.100 -0.282 0.000 0.959 395 R CB -0.087 29.937 30.300 -0.460 0.000 0.856 395 R HN 0.286 nan 8.270 nan 0.000 0.437 396 Y N -0.446 119.867 120.300 0.022 0.000 2.583 396 Y HA 0.283 4.836 4.550 0.004 0.000 0.294 396 Y C 1.110 177.019 175.900 0.014 0.000 1.170 396 Y CA 0.179 58.288 58.100 0.015 0.000 1.265 396 Y CB 0.931 39.398 38.460 0.011 0.000 1.119 396 Y HN 0.407 nan 8.280 nan 0.000 0.522 397 G N 0.927 109.782 108.800 0.092 0.000 2.179 397 G HA2 -0.310 3.652 3.960 0.004 0.000 0.257 397 G HA3 -0.310 3.652 3.960 0.004 0.000 0.257 397 G C 0.162 175.104 174.900 0.070 0.000 1.010 397 G CA -0.019 45.121 45.100 0.067 0.000 0.736 397 G HN 0.398 nan 8.290 nan 0.000 0.513 398 I N 0.642 121.263 120.570 0.085 0.000 2.588 398 I HA 0.144 4.316 4.170 0.004 0.000 0.283 398 I C 1.016 177.171 176.117 0.063 0.000 1.119 398 I CA -0.154 61.187 61.300 0.068 0.000 1.419 398 I CB 0.598 38.642 38.000 0.072 0.000 1.394 398 I HN 0.177 nan 8.210 nan 0.000 0.562 399 E N 6.246 126.476 120.200 0.051 0.000 2.384 399 E HA 0.023 4.376 4.350 0.004 0.000 0.266 399 E C -0.252 176.388 176.600 0.067 0.000 1.012 399 E CA -0.326 56.104 56.400 0.051 0.000 0.901 399 E CB 0.436 30.159 29.700 0.040 0.000 0.967 399 E HN 0.297 nan 8.360 nan 0.000 0.435 400 K N 1.697 122.140 120.400 0.071 0.000 3.278 400 K HA -0.158 4.165 4.320 0.004 0.000 0.270 400 K C -2.278 174.392 176.600 0.115 0.000 0.955 400 K CA 0.214 56.555 56.287 0.090 0.000 0.723 400 K CB -1.219 31.328 32.500 0.079 0.000 1.382 400 K HN 0.438 nan 8.250 nan 0.000 0.461 401 P HA -0.176 nan 4.420 nan 0.000 0.215 401 P C 1.424 178.800 177.300 0.126 0.000 1.157 401 P CA 0.901 64.081 63.100 0.133 0.000 0.859 401 P CB -0.113 31.664 31.700 0.129 0.000 0.786 402 Y N 1.581 121.905 120.300 0.041 0.000 2.145 402 Y HA -0.242 4.311 4.550 0.004 0.000 0.286 402 Y C 2.094 178.003 175.900 0.015 0.000 1.145 402 Y CA 1.893 60.006 58.100 0.022 0.000 1.148 402 Y CB -0.747 37.724 38.460 0.017 0.000 0.981 402 Y HN -0.118 nan 8.280 nan 0.000 0.507 403 E N 0.459 120.799 120.200 0.233 0.000 2.085 403 E HA -0.204 4.149 4.350 0.004 0.000 0.194 403 E C 2.058 178.668 176.600 0.017 0.000 0.994 403 E CA 1.896 58.379 56.400 0.139 0.000 0.801 403 E CB -0.205 29.584 29.700 0.148 0.000 0.743 403 E HN 0.452 nan 8.360 nan 0.000 0.453 404 K N -0.131 120.293 120.400 0.041 0.000 2.097 404 K HA -0.059 4.263 4.320 0.004 0.000 0.206 404 K C 1.797 178.357 176.600 -0.068 0.000 1.049 404 K CA 0.727 57.049 56.287 0.059 0.000 0.933 404 K CB -0.009 32.604 32.500 0.188 0.000 0.717 404 K HN 0.056 nan 8.250 nan 0.000 0.442 405 L N 1.269 122.385 121.223 -0.178 0.000 2.179 405 L HA -0.075 4.267 4.340 0.004 0.000 0.208 405 L C 2.277 178.940 176.870 -0.345 0.000 1.096 405 L CA 1.403 56.033 54.840 -0.349 0.000 0.779 405 L CB -0.752 41.106 42.059 -0.335 0.000 0.922 405 L HN 0.202 nan 8.230 nan 0.000 0.443 406 K N 0.159 120.332 120.400 -0.378 0.000 2.032 406 K HA -0.220 4.103 4.320 0.004 0.000 0.209 406 K C 1.903 178.407 176.600 -0.159 0.000 1.048 406 K CA 1.180 57.287 56.287 -0.300 0.000 0.927 406 K CB 0.144 32.492 32.500 -0.252 0.000 0.712 406 K HN 0.130 nan 8.250 nan 0.000 0.441 407 E N 1.067 121.199 120.200 -0.113 0.000 2.058 407 E HA -0.199 4.154 4.350 0.004 0.000 0.194 407 E C 2.060 178.609 176.600 -0.086 0.000 0.997 407 E CA 0.938 57.300 56.400 -0.064 0.000 0.801 407 E CB -0.282 29.406 29.700 -0.021 0.000 0.746 407 E HN 0.234 nan 8.360 nan 0.000 0.450 408 L N 0.248 121.381 121.223 -0.151 0.000 2.093 408 L HA -0.132 4.211 4.340 0.004 0.000 0.208 408 L C 2.252 179.028 176.870 -0.156 0.000 1.085 408 L CA 2.482 57.210 54.840 -0.186 0.000 0.755 408 L CB -0.403 41.407 42.059 -0.414 0.000 0.904 408 L HN 0.280 nan 8.230 nan 0.000 0.435 409 T N -4.489 109.966 114.554 -0.166 0.000 2.964 409 T HA 0.117 4.470 4.350 0.004 0.000 0.250 409 T C 1.169 175.817 174.700 -0.088 0.000 0.982 409 T CA -0.419 61.604 62.100 -0.127 0.000 0.959 409 T CB -0.280 68.498 68.868 -0.151 0.000 1.141 409 T HN 0.159 nan 8.240 nan 0.000 0.494 410 R N 1.559 122.003 120.500 -0.094 0.000 2.404 410 R HA 0.418 4.761 4.340 0.004 0.000 0.315 410 R C 1.209 177.486 176.300 -0.039 0.000 1.032 410 R CA 1.129 57.192 56.100 -0.062 0.000 0.992 410 R CB -0.550 29.715 30.300 -0.059 0.000 0.959 410 R HN 0.610 nan 8.270 nan 0.000 0.428 411 G N 3.397 112.181 108.800 -0.027 0.000 2.143 411 G HA2 -0.299 3.663 3.960 0.004 0.000 0.248 411 G HA3 -0.299 3.663 3.960 0.004 0.000 0.248 411 G C -0.437 174.454 174.900 -0.015 0.000 0.991 411 G CA 0.415 45.505 45.100 -0.016 0.000 0.689 411 G HN 0.566 nan 8.290 nan 0.000 0.522 412 K N -0.690 119.698 120.400 -0.020 0.000 2.426 412 K HA 0.806 5.128 4.320 0.004 0.000 0.251 412 K C 0.058 176.653 176.600 -0.009 0.000 0.941 412 K CA -0.459 55.818 56.287 -0.018 0.000 0.808 412 K CB 1.632 34.114 32.500 -0.030 0.000 1.265 412 K HN 0.444 nan 8.250 nan 0.000 0.432 413 R N 1.076 121.575 120.500 -0.001 0.000 2.221 413 R HA 0.538 4.881 4.340 0.004 0.000 0.327 413 R C -0.536 175.767 176.300 0.005 0.000 1.033 413 R CA -0.531 55.577 56.100 0.013 0.000 0.887 413 R CB 0.446 30.757 30.300 0.019 0.000 1.057 413 R HN 0.395 nan 8.270 nan 0.000 0.455 414 V N 3.716 123.640 119.914 0.016 0.000 2.577 414 V HA 0.398 4.520 4.120 0.004 0.000 0.303 414 V C -0.919 175.187 176.094 0.021 0.000 1.042 414 V CA -1.087 61.214 62.300 0.001 0.000 0.872 414 V CB 1.717 33.530 31.823 -0.017 0.000 0.998 414 V HN 1.068 nan 8.190 nan 0.000 0.423 415 D N 3.909 124.272 120.400 -0.062 0.000 2.564 415 D HA 0.621 5.264 4.640 0.004 0.000 0.273 415 D C 1.251 177.296 176.300 -0.425 0.000 1.192 415 D CA -0.059 53.822 54.000 -0.198 0.000 1.080 415 D CB 1.254 41.927 40.800 -0.212 0.000 1.160 415 D HN 0.471 nan 8.370 nan 0.000 0.607 416 A N -0.543 121.660 122.820 -1.028 0.000 1.908 416 A HA -0.224 4.099 4.320 0.004 0.000 0.218 416 A C 1.984 179.225 177.584 -0.572 0.000 1.181 416 A CA 2.233 53.471 52.037 -1.333 0.000 0.627 416 A CB -1.046 16.805 19.000 -1.915 0.000 0.818 416 A HN 0.639 nan 8.150 nan 0.000 0.445 417 E N -0.022 119.937 120.200 -0.402 0.000 2.106 417 E HA -0.040 4.313 4.350 0.004 0.000 0.192 417 E C 1.988 178.508 176.600 -0.134 0.000 0.984 417 E CA 1.486 57.754 56.400 -0.220 0.000 0.806 417 E CB -0.784 28.814 29.700 -0.171 0.000 0.750 417 E HN 0.414 nan 8.360 nan 0.000 0.458 418 G N 0.197 108.921 108.800 -0.126 0.000 2.402 418 G HA2 -0.215 3.748 3.960 0.004 0.000 0.216 418 G HA3 -0.215 3.748 3.960 0.004 0.000 0.216 418 G C 1.464 176.365 174.900 0.002 0.000 1.162 418 G CA 1.070 46.141 45.100 -0.049 0.000 0.777 418 G HN 0.178 nan 8.290 nan 0.000 0.539 419 M N 0.553 120.140 119.600 -0.022 0.000 2.175 419 M HA 0.055 4.537 4.480 0.004 0.000 0.264 419 M C 2.304 178.661 176.300 0.096 0.000 1.063 419 M CA 1.126 56.461 55.300 0.058 0.000 1.119 419 M CB -0.890 31.780 32.600 0.117 0.000 1.377 419 M HN 0.302 nan 8.290 nan 0.000 0.415 420 K N 0.393 120.801 120.400 0.013 0.000 2.097 420 K HA -0.168 4.155 4.320 0.004 0.000 0.205 420 K C 1.918 178.532 176.600 0.023 0.000 1.050 420 K CA 1.264 57.558 56.287 0.011 0.000 0.938 420 K CB 0.046 32.516 32.500 -0.050 0.000 0.718 420 K HN 0.389 nan 8.250 nan 0.000 0.442 421 Q N -0.605 119.208 119.800 0.021 0.000 2.167 421 Q HA -0.142 4.200 4.340 0.004 0.000 0.202 421 Q C 1.851 177.877 176.000 0.042 0.000 0.970 421 Q CA 1.328 57.141 55.803 0.016 0.000 0.855 421 Q CB -0.076 28.667 28.738 0.008 0.000 0.911 421 Q HN 0.326 nan 8.270 nan 0.000 0.438 422 F N 0.877 120.806 119.950 -0.034 0.000 2.113 422 F HA -0.166 4.363 4.527 0.004 0.000 0.297 422 F C 1.812 177.598 175.800 -0.023 0.000 1.103 422 F CA 1.154 59.138 58.000 -0.026 0.000 1.248 422 F CB -0.033 38.953 39.000 -0.024 0.000 0.999 422 F HN -0.056 nan 8.300 nan 0.000 0.475 423 I N 0.325 120.962 120.570 0.112 0.000 2.208 423 I HA -0.324 3.849 4.170 0.004 0.000 0.245 423 I C 2.023 178.083 176.117 -0.094 0.000 1.097 423 I CA 1.574 62.884 61.300 0.016 0.000 1.363 423 I CB -0.625 37.418 38.000 0.072 0.000 1.051 423 I HN 0.117 nan 8.210 nan 0.000 0.413 424 D N 0.823 121.179 120.400 -0.073 0.000 2.182 424 D HA -0.131 4.511 4.640 0.004 0.000 0.201 424 D C 2.062 178.288 176.300 -0.124 0.000 0.986 424 D CA 1.502 55.452 54.000 -0.083 0.000 0.847 424 D CB -0.267 40.499 40.800 -0.058 0.000 0.942 424 D HN 0.425 nan 8.370 nan 0.000 0.467 425 G N -0.366 108.320 108.800 -0.190 0.000 2.920 425 G HA2 0.121 4.083 3.960 0.004 0.000 0.208 425 G HA3 0.121 4.083 3.960 0.004 0.000 0.208 425 G C 0.683 175.432 174.900 -0.251 0.000 1.159 425 G CA -0.200 44.772 45.100 -0.213 0.000 0.784 425 G HN 0.158 nan 8.290 nan 0.000 0.535 426 L N 0.829 121.895 121.223 -0.262 0.000 2.375 426 L HA 0.489 4.832 4.340 0.004 0.000 0.271 426 L C 0.788 177.578 176.870 -0.133 0.000 1.107 426 L CA -0.862 53.844 54.840 -0.223 0.000 0.806 426 L CB 1.751 43.687 42.059 -0.206 0.000 1.146 426 L HN 0.039 nan 8.230 nan 0.000 0.447 427 A N 5.409 128.169 122.820 -0.099 0.000 3.118 427 A HA 0.487 4.809 4.320 0.004 0.000 0.256 427 A C -0.178 177.360 177.584 -0.076 0.000 1.667 427 A CA -0.138 51.855 52.037 -0.074 0.000 1.338 427 A CB -0.709 18.262 19.000 -0.048 0.000 1.127 427 A HN 0.562 nan 8.150 nan 0.000 0.634 428 L N 0.573 121.728 121.223 -0.112 0.000 2.319 428 L HA 0.472 4.814 4.340 0.004 0.000 0.267 428 L C -2.244 174.494 176.870 -0.221 0.000 1.011 428 L CA -2.509 52.219 54.840 -0.187 0.000 0.818 428 L CB 2.046 44.002 42.059 -0.171 0.000 1.316 428 L HN 0.204 nan 8.230 nan 0.000 0.432 429 P HA -0.003 nan 4.420 nan 0.000 0.266 429 P C 0.171 177.360 177.300 -0.185 0.000 1.195 429 P CA -0.093 62.855 63.100 -0.254 0.000 0.768 429 P CB 0.735 32.235 31.700 -0.333 0.000 0.838 430 E N 2.762 122.892 120.200 -0.117 0.000 2.097 430 E HA -0.280 4.072 4.350 0.004 0.000 0.196 430 E C 1.641 178.198 176.600 -0.072 0.000 1.000 430 E CA 1.988 58.339 56.400 -0.083 0.000 0.804 430 E CB -0.438 29.227 29.700 -0.058 0.000 0.740 430 E HN 0.635 nan 8.360 nan 0.000 0.454 431 E N -0.451 119.706 120.200 -0.070 0.000 2.153 431 E HA -0.219 4.133 4.350 0.004 0.000 0.194 431 E C 1.618 178.192 176.600 -0.045 0.000 0.988 431 E CA 1.276 57.649 56.400 -0.045 0.000 0.811 431 E CB 0.007 29.690 29.700 -0.029 0.000 0.746 431 E HN 0.214 nan 8.360 nan 0.000 0.466 432 E N 0.755 120.901 120.200 -0.090 0.000 2.107 432 E HA -0.115 4.238 4.350 0.004 0.000 0.191 432 E C 1.921 178.492 176.600 -0.048 0.000 0.982 432 E CA 0.794 57.149 56.400 -0.074 0.000 0.809 432 E CB -0.076 29.506 29.700 -0.197 0.000 0.756 432 E HN 0.278 nan 8.360 nan 0.000 0.459 433 K N 0.729 121.087 120.400 -0.070 0.000 2.057 433 K HA -0.064 4.258 4.320 0.004 0.000 0.207 433 K C 2.122 178.711 176.600 -0.020 0.000 1.049 433 K CA 1.228 57.488 56.287 -0.044 0.000 0.931 433 K CB -0.115 32.349 32.500 -0.060 0.000 0.714 433 K HN 0.044 nan 8.250 nan 0.000 0.440 434 A N 1.476 124.283 122.820 -0.021 0.000 1.902 434 A HA -0.158 4.164 4.320 0.004 0.000 0.217 434 A C 2.010 179.598 177.584 0.008 0.000 1.181 434 A CA 1.207 53.239 52.037 -0.007 0.000 0.623 434 A CB -0.328 18.666 19.000 -0.010 0.000 0.818 434 A HN 0.185 nan 8.150 nan 0.000 0.443 435 R N -0.605 119.901 120.500 0.009 0.000 2.081 435 R HA -0.039 4.303 4.340 0.004 0.000 0.235 435 R C 2.058 178.374 176.300 0.026 0.000 1.131 435 R CA 1.416 57.529 56.100 0.022 0.000 0.960 435 R CB -0.543 29.775 30.300 0.030 0.000 0.856 435 R HN 0.514 nan 8.270 nan 0.000 0.436 436 L N 0.692 121.928 121.223 0.022 0.000 2.056 436 L HA -0.155 4.188 4.340 0.004 0.000 0.207 436 L C 2.308 179.205 176.870 0.045 0.000 1.078 436 L CA 1.391 56.246 54.840 0.024 0.000 0.749 436 L CB -0.315 41.762 42.059 0.029 0.000 0.901 436 L HN 0.125 nan 8.230 nan 0.000 0.433 437 K N 0.113 120.538 120.400 0.042 0.000 2.209 437 K HA -0.103 4.220 4.320 0.004 0.000 0.204 437 K C 2.033 178.677 176.600 0.073 0.000 1.048 437 K CA 1.205 57.525 56.287 0.055 0.000 0.940 437 K CB -0.157 32.358 32.500 0.026 0.000 0.729 437 K HN 0.269 nan 8.250 nan 0.000 0.451 438 A N 1.530 124.384 122.820 0.057 0.000 2.167 438 A HA 0.015 4.337 4.320 0.004 0.000 0.214 438 A C 1.086 178.712 177.584 0.070 0.000 1.151 438 A CA 0.186 52.259 52.037 0.061 0.000 0.735 438 A CB -0.507 18.517 19.000 0.040 0.000 0.802 438 A HN 0.272 nan 8.150 nan 0.000 0.467 439 M N 0.035 119.672 119.600 0.063 0.000 2.241 439 M HA 0.523 5.006 4.480 0.004 0.000 0.335 439 M C -0.003 176.315 176.300 0.029 0.000 1.122 439 M CA 0.168 55.487 55.300 0.031 0.000 1.164 439 M CB 0.603 33.190 32.600 -0.022 0.000 1.459 439 M HN 0.184 nan 8.290 nan 0.000 0.461 440 T N -2.091 112.402 114.554 -0.102 0.000 2.883 440 T HA 0.499 4.851 4.350 0.004 0.000 0.301 440 T C -2.635 171.813 174.700 -0.420 0.000 1.158 440 T CA -1.625 60.238 62.100 -0.395 0.000 1.007 440 T CB 1.859 70.602 68.868 -0.209 0.000 1.186 440 T HN 0.381 nan 8.240 nan 0.000 0.499 441 P HA -0.042 nan 4.420 nan 0.000 0.216 441 P C 1.566 178.740 177.300 -0.210 0.000 1.150 441 P CA 1.607 64.469 63.100 -0.397 0.000 0.843 441 P CB -0.189 31.186 31.700 -0.543 0.000 0.787 442 A N 0.171 122.855 122.820 -0.227 0.000 2.014 442 A HA -0.151 4.172 4.320 0.004 0.000 0.218 442 A C 1.869 179.401 177.584 -0.086 0.000 1.163 442 A CA 1.468 53.421 52.037 -0.140 0.000 0.652 442 A CB -1.351 17.576 19.000 -0.122 0.000 0.808 442 A HN 0.419 nan 8.150 nan 0.000 0.449 443 N N -2.657 116.007 118.700 -0.059 0.000 2.236 443 N HA -0.009 4.734 4.740 0.004 0.000 0.196 443 N C 0.393 175.932 175.510 0.049 0.000 1.114 443 N CA -0.324 52.719 53.050 -0.012 0.000 0.859 443 N CB -0.117 38.370 38.487 0.000 0.000 0.982 443 N HN 0.535 nan 8.380 nan 0.000 0.493 444 Y N 2.737 122.973 120.300 -0.108 0.000 2.724 444 Y HA 0.194 4.746 4.550 0.004 0.000 0.354 444 Y C 0.948 176.805 175.900 -0.072 0.000 1.270 444 Y CA -0.666 57.383 58.100 -0.085 0.000 1.902 444 Y CB -0.200 38.197 38.460 -0.105 0.000 1.981 444 Y HN 0.223 nan 8.280 nan 0.000 0.428 445 I N -0.560 119.909 120.570 -0.168 0.000 4.081 445 I HA 0.496 4.668 4.170 0.004 0.000 0.333 445 I C 1.198 177.195 176.117 -0.200 0.000 1.413 445 I CA 0.083 61.256 61.300 -0.213 0.000 1.110 445 I CB -0.062 37.865 38.000 -0.122 0.000 1.082 445 I HN 0.560 nan 8.210 nan 0.000 0.402 446 G N 2.890 111.576 108.800 -0.191 0.000 2.611 446 G HA2 -0.399 3.563 3.960 0.004 0.000 0.301 446 G HA3 -0.399 3.563 3.960 0.004 0.000 0.301 446 G C 0.706 175.561 174.900 -0.077 0.000 1.233 446 G CA 0.789 45.812 45.100 -0.128 0.000 0.993 446 G HN 0.535 nan 8.290 nan 0.000 0.553 447 R N 1.261 121.718 120.500 -0.071 0.000 2.388 447 R HA 0.478 4.820 4.340 0.004 0.000 0.247 447 R C 2.708 178.977 176.300 -0.051 0.000 0.931 447 R CA 1.296 57.366 56.100 -0.049 0.000 1.082 447 R CB -0.582 29.693 30.300 -0.042 0.000 1.135 447 R HN 0.748 nan 8.270 nan 0.000 0.525 448 A N 1.243 124.025 122.820 -0.064 0.000 1.884 448 A HA -0.231 4.092 4.320 0.004 0.000 0.219 448 A C 1.904 179.465 177.584 -0.037 0.000 1.197 448 A CA 1.536 53.539 52.037 -0.056 0.000 0.637 448 A CB -0.433 18.526 19.000 -0.068 0.000 0.827 448 A HN 0.374 nan 8.150 nan 0.000 0.450 449 I N -0.816 119.735 120.570 -0.032 0.000 2.179 449 I HA -0.224 3.948 4.170 0.004 0.000 0.242 449 I C 2.601 178.709 176.117 -0.016 0.000 1.088 449 I CA 1.818 63.107 61.300 -0.019 0.000 1.357 449 I CB -0.741 37.250 38.000 -0.015 0.000 1.051 449 I HN 0.274 nan 8.210 nan 0.000 0.409 450 T N 1.505 116.048 114.554 -0.019 0.000 2.788 450 T HA -0.135 4.218 4.350 0.004 0.000 0.268 450 T C 1.916 176.604 174.700 -0.020 0.000 1.044 450 T CA 1.391 63.482 62.100 -0.016 0.000 1.139 450 T CB -0.150 68.708 68.868 -0.016 0.000 0.867 450 T HN 0.297 nan 8.240 nan 0.000 0.454 451 M N 0.852 120.435 119.600 -0.029 0.000 2.159 451 M HA -0.024 4.459 4.480 0.004 0.000 0.263 451 M C 2.385 178.670 176.300 -0.025 0.000 1.063 451 M CA 1.196 56.474 55.300 -0.037 0.000 1.110 451 M CB -1.399 31.168 32.600 -0.055 0.000 1.374 451 M HN 0.095 nan 8.290 nan 0.000 0.411 452 V N 1.554 121.459 119.914 -0.016 0.000 2.295 452 V HA -0.256 3.867 4.120 0.004 0.000 0.246 452 V C 1.940 178.034 176.094 0.000 0.000 1.049 452 V CA 2.120 64.419 62.300 -0.002 0.000 1.024 452 V CB -0.867 30.959 31.823 0.006 0.000 0.648 452 V HN 0.367 nan 8.190 nan 0.000 0.447 453 D N -0.105 120.293 120.400 -0.003 0.000 2.221 453 D HA -0.158 4.484 4.640 0.004 0.000 0.204 453 D C 2.080 178.381 176.300 0.001 0.000 0.982 453 D CA 1.118 55.118 54.000 -0.001 0.000 0.857 453 D CB -0.153 40.646 40.800 -0.003 0.000 0.934 453 D HN 0.575 nan 8.370 nan 0.000 0.475 454 E N -0.337 119.862 120.200 -0.002 0.000 2.478 454 E HA 0.024 4.376 4.350 0.004 0.000 0.194 454 E C 0.417 177.026 176.600 0.015 0.000 1.045 454 E CA -0.375 56.027 56.400 0.002 0.000 0.868 454 E CB 0.309 30.005 29.700 -0.008 0.000 0.885 454 E HN 0.102 nan 8.360 nan 0.000 0.505 455 L N 1.620 122.854 121.223 0.019 0.000 2.462 455 L HA 0.222 4.565 4.340 0.004 0.000 0.272 455 L C 0.051 176.950 176.870 0.047 0.000 1.166 455 L CA 1.103 55.971 54.840 0.047 0.000 0.880 455 L CB -0.307 41.781 42.059 0.048 0.000 1.142 455 L HN 0.112 nan 8.230 nan 0.000 0.473 456 K N 0.000 120.441 120.400 0.069 0.000 2.780 456 K HA 0.000 4.323 4.320 0.004 0.000 0.191 456 K CA 0.000 56.312 56.287 0.042 0.000 0.838 456 K CB 0.000 32.509 32.500 0.015 0.000 1.064 456 K HN 0.000 nan 8.250 nan 0.000 0.543