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 3ch6_1_B DATA FIRST_RESID 10 DATA SEQUENCE MASMTGGQQM GRGSNEEFRP EMLQGKKVIV TGASKGIGRE MAYHLAKMGA DATA SEQUENCE HVVVTARSKE TLQKVVSHCL ELGAASAHYI AGTMEDMTFA EQFVAQAGKL DATA SEQUENCE MGGLDMLILN HITNTSLNLF HDDIHHVRKS MEVNFLSYVV LTVAALPMLK DATA SEQUENCE QSNGSIVVVS SLAGKVAYPM VAAYSASKFA LDGFFSSIRK EYSVSRVNVS DATA SEQUENCE ITLCVLGLID TETAMKAVSG IVHMQAAPKE ECALEIIKGG ALRQEEVYYD DATA SEQUENCE SSRWTTLLIR NPCRKILEEL YSTSYNMDR 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 10 M HA 0.000 nan 4.480 nan 0.000 0.227 10 M C 0.000 176.301 176.300 0.002 0.000 1.140 10 M CA 0.000 55.300 55.300 0.001 0.000 0.988 10 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 11 A N 0.518 123.341 122.820 0.004 0.000 2.015 11 A HA -0.054 4.266 4.320 0.000 0.000 0.219 11 A C 1.832 179.420 177.584 0.006 0.000 1.163 11 A CA 2.106 54.147 52.037 0.007 0.000 0.646 11 A CB -0.771 18.236 19.000 0.013 0.000 0.806 11 A HN 0.731 nan 8.150 nan 0.000 0.448 12 S N -1.629 114.073 115.700 0.004 0.000 2.527 12 S HA 0.114 4.584 4.470 0.000 0.000 0.222 12 S C 1.292 175.893 174.600 0.001 0.000 0.985 12 S CA 0.710 58.912 58.200 0.003 0.000 0.921 12 S CB -0.047 63.154 63.200 0.002 0.000 0.772 12 S HN 0.361 nan 8.310 nan 0.000 0.529 13 M N 1.829 121.430 119.600 0.000 0.000 2.405 13 M HA 0.317 4.797 4.480 0.000 0.000 0.292 13 M C -0.372 175.927 176.300 -0.001 0.000 1.111 13 M CA 0.334 55.633 55.300 -0.001 0.000 0.979 13 M CB 0.220 32.820 32.600 -0.001 0.000 1.426 13 M HN 0.126 nan 8.290 nan 0.000 0.509 14 T N 0.362 114.916 114.554 -0.001 0.000 2.912 14 T HA 0.812 5.162 4.350 0.000 0.000 0.288 14 T C 0.155 174.854 174.700 -0.001 0.000 1.030 14 T CA -0.533 61.566 62.100 -0.001 0.000 1.020 14 T CB 2.558 71.425 68.868 -0.001 0.000 1.056 14 T HN 0.429 nan 8.240 nan 0.000 0.480 15 G N -0.727 108.072 108.800 -0.003 0.000 2.576 15 G HA2 0.704 4.664 3.960 0.000 0.000 0.290 15 G HA3 0.704 4.664 3.960 0.000 0.000 0.290 15 G C -0.576 174.321 174.900 -0.005 0.000 1.442 15 G CA 0.109 45.208 45.100 -0.003 0.000 0.792 15 G HN 1.125 nan 8.290 nan 0.000 0.491 16 G N -2.402 106.396 108.800 -0.005 0.000 2.302 16 G HA2 0.682 4.642 3.960 0.000 0.000 0.276 16 G HA3 0.682 4.642 3.960 0.000 0.000 0.276 16 G C -0.685 174.210 174.900 -0.007 0.000 1.316 16 G CA 0.805 45.901 45.100 -0.006 0.000 0.988 16 G HN 2.292 nan 8.290 nan 0.000 0.479 17 Q N -1.400 118.394 119.800 -0.010 0.000 2.309 17 Q HA 0.714 5.054 4.340 0.000 0.000 0.273 17 Q C 0.560 176.549 176.000 -0.018 0.000 1.040 17 Q CA 0.019 55.816 55.803 -0.012 0.000 0.834 17 Q CB 1.489 30.222 28.738 -0.008 0.000 1.345 17 Q HN 0.688 nan 8.270 nan 0.000 0.414 18 Q N 0.704 120.489 119.800 -0.024 0.000 2.123 18 Q HA 0.050 4.390 4.340 0.000 0.000 0.199 18 Q C 0.483 176.462 176.000 -0.036 0.000 0.966 18 Q CA 0.894 56.675 55.803 -0.038 0.000 0.845 18 Q CB 0.284 28.990 28.738 -0.054 0.000 0.907 18 Q HN 0.805 nan 8.270 nan 0.000 0.439 19 M N 1.669 121.254 119.600 -0.025 0.000 3.254 19 M HA 0.192 4.672 4.480 0.000 0.000 0.257 19 M C 0.616 176.910 176.300 -0.010 0.000 1.490 19 M CA 0.106 55.396 55.300 -0.017 0.000 1.620 19 M CB -0.838 31.758 32.600 -0.007 0.000 1.157 19 M HN -0.040 nan 8.290 nan 0.000 0.541 20 G N 1.060 109.852 108.800 -0.013 0.000 2.782 20 G HA2 0.617 4.577 3.960 0.000 0.000 0.201 20 G HA3 0.617 4.577 3.960 0.000 0.000 0.201 20 G C -0.062 174.836 174.900 -0.004 0.000 1.374 20 G CA -0.687 44.408 45.100 -0.008 0.000 1.039 20 G HN 0.677 nan 8.290 nan 0.000 0.576 21 R N -1.067 119.432 120.500 -0.002 0.000 2.484 21 R HA 0.489 4.829 4.340 0.000 0.000 0.293 21 R C 1.350 177.651 176.300 0.002 0.000 1.023 21 R CA 0.948 57.049 56.100 0.002 0.000 1.037 21 R CB -0.870 29.431 30.300 0.002 0.000 0.951 21 R HN 2.562 nan 8.270 nan 0.000 0.418 22 G N 0.664 109.468 108.800 0.007 0.000 2.195 22 G HA2 -0.304 3.656 3.960 0.000 0.000 0.246 22 G HA3 -0.304 3.656 3.960 0.000 0.000 0.246 22 G C 1.513 176.421 174.900 0.013 0.000 0.984 22 G CA 1.332 46.438 45.100 0.011 0.000 0.633 22 G HN 2.047 nan 8.290 nan 0.000 0.525 23 S N 1.106 116.811 115.700 0.007 0.000 2.474 23 S HA -0.095 4.375 4.470 0.000 0.000 0.235 23 S C 1.905 176.521 174.600 0.027 0.000 0.997 23 S CA 1.709 59.912 58.200 0.006 0.000 0.949 23 S CB -0.507 62.689 63.200 -0.008 0.000 0.766 23 S HN 0.975 nan 8.310 nan 0.000 0.517 24 N N 0.809 119.526 118.700 0.029 0.000 2.467 24 N HA 0.081 4.821 4.740 0.000 0.000 0.184 24 N C 1.371 176.909 175.510 0.047 0.000 1.106 24 N CA 0.592 53.665 53.050 0.039 0.000 0.892 24 N CB -0.015 38.491 38.487 0.032 0.000 0.969 24 N HN 0.444 nan 8.380 nan 0.000 0.454 25 E N -0.352 119.876 120.200 0.046 0.000 2.354 25 E HA 0.127 4.477 4.350 0.000 0.000 0.203 25 E C -0.280 176.360 176.600 0.066 0.000 0.841 25 E CA 0.384 56.815 56.400 0.051 0.000 1.046 25 E CB 0.412 30.135 29.700 0.039 0.000 1.040 25 E HN 0.220 nan 8.360 nan 0.000 0.504 26 E N 0.980 121.217 120.200 0.062 0.000 2.114 26 E HA 0.225 4.575 4.350 0.000 0.000 0.266 26 E C -1.071 175.584 176.600 0.093 0.000 0.896 26 E CA -0.702 55.742 56.400 0.074 0.000 0.750 26 E CB 0.586 30.310 29.700 0.040 0.000 1.121 26 E HN -0.041 nan 8.360 nan 0.000 0.413 27 F N 3.009 122.957 119.950 -0.002 0.000 2.459 27 F HA 0.290 4.817 4.527 0.000 0.000 0.346 27 F C 0.143 175.938 175.800 -0.008 0.000 1.128 27 F CA 0.089 58.084 58.000 -0.009 0.000 1.268 27 F CB 0.610 39.599 39.000 -0.019 0.000 1.161 27 F HN 0.255 nan 8.300 nan 0.000 0.583 28 R N 6.186 126.065 120.500 -1.034 0.000 2.564 28 R HA 0.288 4.628 4.340 0.000 0.000 0.284 28 R C -1.985 173.634 176.300 -1.136 0.000 1.031 28 R CA -1.712 53.966 56.100 -0.702 0.000 0.904 28 R CB 1.945 32.034 30.300 -0.352 0.000 1.199 28 R HN 0.325 nan 8.270 nan 0.000 0.443 29 P HA -0.183 nan 4.420 nan 0.000 0.218 29 P C 0.164 177.339 177.300 -0.209 0.000 1.146 29 P CA 1.256 64.218 63.100 -0.230 0.000 0.813 29 P CB 0.453 32.169 31.700 0.026 0.000 0.778 30 E N -0.968 119.099 120.200 -0.222 0.000 2.333 30 E HA -0.088 4.262 4.350 0.000 0.000 0.198 30 E C 1.985 178.503 176.600 -0.137 0.000 1.007 30 E CA 0.893 57.210 56.400 -0.138 0.000 0.845 30 E CB -0.895 28.737 29.700 -0.112 0.000 0.766 30 E HN 0.316 nan 8.360 nan 0.000 0.507 31 M N -0.464 118.998 119.600 -0.230 0.000 2.358 31 M HA -0.103 4.377 4.480 0.000 0.000 0.264 31 M C 0.977 177.252 176.300 -0.041 0.000 1.064 31 M CA 0.817 56.025 55.300 -0.152 0.000 1.093 31 M CB 0.129 32.591 32.600 -0.230 0.000 1.401 31 M HN 0.098 nan 8.290 nan 0.000 0.440 32 L N -0.331 120.887 121.223 -0.009 0.000 2.585 32 L HA 0.141 4.481 4.340 0.000 0.000 0.226 32 L C 0.971 177.855 176.870 0.024 0.000 1.113 32 L CA 0.491 55.361 54.840 0.050 0.000 0.876 32 L CB -0.799 41.327 42.059 0.112 0.000 1.072 32 L HN 0.354 nan 8.230 nan 0.000 0.468 33 Q N 0.509 120.305 119.800 -0.007 0.000 2.239 33 Q HA 0.196 4.536 4.340 0.000 0.000 0.286 33 Q C 1.205 177.199 176.000 -0.010 0.000 1.102 33 Q CA 0.989 56.780 55.803 -0.020 0.000 0.936 33 Q CB 0.266 28.985 28.738 -0.032 0.000 1.127 33 Q HN 0.491 nan 8.270 nan 0.000 0.380 34 G N 3.234 112.016 108.800 -0.030 0.000 2.184 34 G HA2 -0.238 3.722 3.960 0.000 0.000 0.264 34 G HA3 -0.238 3.722 3.960 0.000 0.000 0.264 34 G C -0.158 174.830 174.900 0.146 0.000 0.975 34 G CA 0.135 45.247 45.100 0.020 0.000 0.642 34 G HN 0.512 nan 8.290 nan 0.000 0.536 35 K N 0.651 121.110 120.400 0.097 0.000 2.295 35 K HA 0.387 4.707 4.320 0.000 0.000 0.270 35 K C 0.547 177.246 176.600 0.165 0.000 1.011 35 K CA 0.006 56.359 56.287 0.110 0.000 0.953 35 K CB 0.614 33.160 32.500 0.076 0.000 0.956 35 K HN 0.373 nan 8.250 nan 0.000 0.477 36 K N 1.467 121.941 120.400 0.122 0.000 2.292 36 K HA 0.310 4.630 4.320 0.000 0.000 0.270 36 K C -0.735 175.910 176.600 0.074 0.000 1.062 36 K CA -0.476 55.872 56.287 0.103 0.000 0.916 36 K CB 1.015 33.524 32.500 0.014 0.000 1.166 36 K HN 0.150 nan 8.250 nan 0.000 0.458 37 V N 4.692 124.665 119.914 0.097 0.000 2.540 37 V HA 0.444 4.564 4.120 0.000 0.000 0.302 37 V C -0.117 176.033 176.094 0.093 0.000 1.035 37 V CA -0.944 61.406 62.300 0.083 0.000 0.873 37 V CB 1.642 33.517 31.823 0.088 0.000 0.992 37 V HN 0.629 nan 8.190 nan 0.000 0.428 38 I N 4.019 124.640 120.570 0.086 0.000 2.392 38 I HA 0.539 4.709 4.170 0.000 0.000 0.295 38 I C -0.716 175.476 176.117 0.126 0.000 0.985 38 I CA -0.652 60.731 61.300 0.139 0.000 1.221 38 I CB 2.007 40.104 38.000 0.162 0.000 1.366 38 I HN 0.357 nan 8.210 nan 0.000 0.467 39 V N 4.227 124.228 119.914 0.145 0.000 2.483 39 V HA 0.384 4.504 4.120 0.000 0.000 0.297 39 V C 0.197 176.344 176.094 0.089 0.000 1.027 39 V CA -0.723 61.632 62.300 0.091 0.000 0.855 39 V CB 1.459 33.323 31.823 0.068 0.000 0.995 39 V HN 0.840 nan 8.190 nan 0.000 0.424 40 T N 0.338 114.928 114.554 0.060 0.000 2.902 40 T HA 0.600 4.951 4.350 0.000 0.000 0.280 40 T C 1.046 175.796 174.700 0.083 0.000 0.992 40 T CA 0.241 62.367 62.100 0.043 0.000 1.015 40 T CB 1.444 70.396 68.868 0.141 0.000 1.044 40 T HN 2.075 nan 8.240 nan 0.000 0.520 41 G N 0.171 109.015 108.800 0.074 0.000 2.305 41 G HA2 -0.035 3.925 3.960 0.000 0.000 0.287 41 G HA3 -0.035 3.925 3.960 0.000 0.000 0.287 41 G C 0.633 175.551 174.900 0.031 0.000 1.036 41 G CA 0.097 45.252 45.100 0.091 0.000 0.887 41 G HN 1.526 nan 8.290 nan 0.000 0.505 42 A N -0.281 122.545 122.820 0.009 0.000 2.345 42 A HA 0.572 4.892 4.320 0.000 0.000 0.225 42 A C 2.208 179.766 177.584 -0.044 0.000 1.243 42 A CA 1.458 53.486 52.037 -0.015 0.000 0.875 42 A CB -0.136 18.875 19.000 0.017 0.000 0.929 42 A HN 1.565 nan 8.150 nan 0.000 0.502 43 S N 0.049 115.727 115.700 -0.038 0.000 2.496 43 S HA 0.121 4.591 4.470 0.000 0.000 0.224 43 S C 0.699 175.262 174.600 -0.063 0.000 0.996 43 S CA 0.314 58.483 58.200 -0.051 0.000 0.927 43 S CB -0.138 63.031 63.200 -0.052 0.000 0.774 43 S HN 0.592 nan 8.310 nan 0.000 0.524 44 K N -0.848 119.515 120.400 -0.061 0.000 2.533 44 K HA 0.634 4.954 4.320 0.000 0.000 0.284 44 K C 0.691 177.254 176.600 -0.061 0.000 1.025 44 K CA -0.825 55.425 56.287 -0.061 0.000 0.900 44 K CB 0.382 32.861 32.500 -0.035 0.000 1.519 44 K HN 0.122 nan 8.250 nan 0.000 0.432 45 G N 1.089 109.857 108.800 -0.053 0.000 2.634 45 G HA2 -0.364 3.596 3.960 0.000 0.000 0.309 45 G HA3 -0.364 3.596 3.960 0.000 0.000 0.309 45 G C 0.889 175.758 174.900 -0.052 0.000 1.265 45 G CA 0.787 45.864 45.100 -0.038 0.000 0.998 45 G HN 0.638 nan 8.290 nan 0.000 0.551 46 I N 1.725 122.280 120.570 -0.025 0.000 2.226 46 I HA -0.020 4.150 4.170 0.000 0.000 0.245 46 I C 3.131 179.222 176.117 -0.042 0.000 1.100 46 I CA 1.871 63.156 61.300 -0.024 0.000 1.374 46 I CB -0.802 37.196 38.000 -0.004 0.000 1.057 46 I HN 0.614 nan 8.210 nan 0.000 0.413 47 G N 0.815 109.593 108.800 -0.036 0.000 2.446 47 G HA2 -0.308 3.652 3.960 0.000 0.000 0.217 47 G HA3 -0.308 3.652 3.960 0.000 0.000 0.217 47 G C 1.757 176.597 174.900 -0.101 0.000 1.168 47 G CA 1.032 46.109 45.100 -0.039 0.000 0.771 47 G HN 0.310 nan 8.290 nan 0.000 0.551 48 R N 0.260 120.660 120.500 -0.168 0.000 2.080 48 R HA -0.100 4.240 4.340 0.000 0.000 0.236 48 R C 2.483 178.453 176.300 -0.550 0.000 1.137 48 R CA 1.743 57.623 56.100 -0.365 0.000 0.943 48 R CB -0.252 29.829 30.300 -0.365 0.000 0.846 48 R HN 0.217 nan 8.270 nan 0.000 0.431 49 E N 0.635 120.631 120.200 -0.339 0.000 2.097 49 E HA -0.257 4.093 4.350 0.000 0.000 0.196 49 E C 2.047 178.593 176.600 -0.089 0.000 1.000 49 E CA 1.798 58.063 56.400 -0.226 0.000 0.804 49 E CB -0.329 29.328 29.700 -0.072 0.000 0.740 49 E HN 0.519 nan 8.360 nan 0.000 0.454 50 M N 0.228 119.820 119.600 -0.013 0.000 2.080 50 M HA -0.165 4.315 4.480 0.000 0.000 0.260 50 M C 2.443 178.786 176.300 0.071 0.000 1.068 50 M CA 1.605 56.950 55.300 0.074 0.000 1.109 50 M CB -0.449 32.168 32.600 0.028 0.000 1.342 50 M HN 0.097 nan 8.290 nan 0.000 0.405 51 A N 0.278 123.096 122.820 -0.004 0.000 1.884 51 A HA -0.225 4.095 4.320 0.000 0.000 0.219 51 A C 1.908 179.605 177.584 0.188 0.000 1.197 51 A CA 1.817 53.890 52.037 0.059 0.000 0.637 51 A CB -1.251 17.747 19.000 -0.005 0.000 0.827 51 A HN 0.455 nan 8.150 nan 0.000 0.450 52 Y N -0.171 120.121 120.300 -0.014 0.000 2.128 52 Y HA -0.222 4.328 4.550 0.000 0.000 0.284 52 Y C 2.686 178.535 175.900 -0.084 0.000 1.154 52 Y CA 1.209 59.261 58.100 -0.079 0.000 1.149 52 Y CB -1.391 36.998 38.460 -0.117 0.000 0.976 52 Y HN 0.482 nan 8.280 nan 0.000 0.505 53 H N -0.339 118.831 119.070 0.168 0.000 2.352 53 H HA -0.122 4.434 4.556 0.000 0.000 0.299 53 H C 2.451 177.827 175.328 0.080 0.000 1.097 53 H CA 1.556 57.660 56.048 0.092 0.000 1.311 53 H CB -0.511 29.278 29.762 0.045 0.000 1.377 53 H HN 0.302 nan 8.280 nan 0.000 0.504 54 L N -0.073 121.274 121.223 0.206 0.000 2.093 54 L HA -0.117 4.223 4.340 0.000 0.000 0.208 54 L C 2.891 179.818 176.870 0.094 0.000 1.085 54 L CA 0.827 55.751 54.840 0.139 0.000 0.755 54 L CB -0.464 41.666 42.059 0.118 0.000 0.904 54 L HN 0.187 nan 8.230 nan 0.000 0.435 55 A N 0.684 123.556 122.820 0.087 0.000 1.849 55 A HA -0.275 4.045 4.320 0.000 0.000 0.217 55 A C 2.280 179.863 177.584 -0.002 0.000 1.202 55 A CA 2.108 54.160 52.037 0.025 0.000 0.629 55 A CB -0.573 18.425 19.000 -0.002 0.000 0.834 55 A HN 0.334 nan 8.150 nan 0.000 0.447 56 K N -0.771 119.632 120.400 0.005 0.000 2.127 56 K HA -0.195 4.125 4.320 0.000 0.000 0.208 56 K C 1.879 178.496 176.600 0.028 0.000 1.047 56 K CA 1.940 58.231 56.287 0.007 0.000 0.927 56 K CB -0.408 32.116 32.500 0.040 0.000 0.716 56 K HN 0.568 nan 8.250 nan 0.000 0.450 57 M N -0.470 119.165 119.600 0.060 0.000 2.619 57 M HA 0.024 4.504 4.480 0.000 0.000 0.251 57 M C 0.864 177.169 176.300 0.008 0.000 1.106 57 M CA 0.904 56.236 55.300 0.054 0.000 1.086 57 M CB 0.282 32.943 32.600 0.102 0.000 1.465 57 M HN 0.467 nan 8.290 nan 0.000 0.506 58 G N 0.964 109.755 108.800 -0.015 0.000 2.142 58 G HA2 -0.148 3.812 3.960 0.000 0.000 0.225 58 G HA3 -0.148 3.812 3.960 0.000 0.000 0.225 58 G C 0.046 174.890 174.900 -0.094 0.000 1.015 58 G CA 0.000 45.064 45.100 -0.060 0.000 0.716 58 G HN 0.680 nan 8.290 nan 0.000 0.508 59 A N 0.058 122.849 122.820 -0.049 0.000 2.271 59 A HA 0.724 5.045 4.320 0.000 0.000 0.288 59 A C 0.363 177.897 177.584 -0.084 0.000 1.094 59 A CA -0.490 51.524 52.037 -0.038 0.000 0.828 59 A CB 0.438 19.467 19.000 0.049 0.000 1.091 59 A HN 0.457 nan 8.150 nan 0.000 0.493 60 H N -0.175 118.922 119.070 0.044 0.000 2.502 60 H HA 0.452 5.008 4.556 0.000 0.000 0.327 60 H C -0.212 175.158 175.328 0.070 0.000 1.099 60 H CA 0.246 56.327 56.048 0.054 0.000 1.323 60 H CB 1.329 31.122 29.762 0.053 0.000 1.450 60 H HN 0.611 nan 8.280 nan 0.000 0.502 61 V N 0.884 120.921 119.914 0.205 0.000 2.841 61 V HA 0.596 4.716 4.120 0.000 0.000 0.310 61 V C -0.866 175.350 176.094 0.203 0.000 1.090 61 V CA -0.779 61.625 62.300 0.174 0.000 0.930 61 V CB 1.997 33.905 31.823 0.141 0.000 1.014 61 V HN 0.401 nan 8.190 nan 0.000 0.425 62 V N 4.972 125.004 119.914 0.196 0.000 2.483 62 V HA 0.683 4.803 4.120 0.000 0.000 0.297 62 V C 0.038 176.305 176.094 0.287 0.000 1.027 62 V CA -0.176 62.268 62.300 0.239 0.000 0.855 62 V CB 1.625 33.537 31.823 0.149 0.000 0.995 62 V HN 1.209 nan 8.190 nan 0.000 0.424 63 V N 1.842 121.938 119.914 0.304 0.000 2.732 63 V HA 0.963 5.083 4.120 0.000 0.000 0.310 63 V C -0.256 175.997 176.094 0.265 0.000 1.053 63 V CA -0.269 62.181 62.300 0.250 0.000 0.957 63 V CB 1.907 33.836 31.823 0.177 0.000 1.018 63 V HN 0.836 nan 8.190 nan 0.000 0.452 64 T N 1.417 116.035 114.554 0.107 0.000 2.883 64 T HA 0.899 5.249 4.350 0.000 0.000 0.301 64 T C -0.650 174.015 174.700 -0.059 0.000 1.158 64 T CA 0.386 62.478 62.100 -0.013 0.000 1.007 64 T CB 1.582 70.203 68.868 -0.411 0.000 1.186 64 T HN 2.310 nan 8.240 nan 0.000 0.499 65 A N 2.359 125.135 122.820 -0.072 0.000 2.402 65 A HA 0.528 4.848 4.320 0.000 0.000 0.295 65 A C 0.308 177.822 177.584 -0.118 0.000 1.001 65 A CA -0.507 51.476 52.037 -0.091 0.000 0.592 65 A CB 0.302 19.271 19.000 -0.051 0.000 1.404 65 A HN 0.772 nan 8.150 nan 0.000 0.493 66 R N 0.253 120.681 120.500 -0.120 0.000 2.093 66 R HA 0.054 4.394 4.340 0.000 0.000 0.224 66 R C 1.014 177.252 176.300 -0.103 0.000 1.101 66 R CA 1.273 57.288 56.100 -0.141 0.000 0.979 66 R CB -0.036 30.193 30.300 -0.118 0.000 0.877 66 R HN 0.613 nan 8.270 nan 0.000 0.441 67 S N 1.661 117.309 115.700 -0.085 0.000 2.498 67 S HA 0.015 4.486 4.470 0.000 0.000 0.314 67 S C 1.162 175.688 174.600 -0.123 0.000 1.141 67 S CA -0.298 57.851 58.200 -0.085 0.000 1.087 67 S CB 0.550 63.705 63.200 -0.074 0.000 1.178 67 S HN 0.248 nan 8.310 nan 0.000 0.533 68 K N 4.078 124.413 120.400 -0.109 0.000 2.063 68 K HA -0.180 4.140 4.320 0.000 0.000 0.208 68 K C 1.158 177.583 176.600 -0.292 0.000 1.048 68 K CA 2.016 58.196 56.287 -0.178 0.000 0.928 68 K CB -0.172 32.323 32.500 -0.008 0.000 0.713 68 K HN 0.586 nan 8.250 nan 0.000 0.442 69 E N 0.317 120.425 120.200 -0.155 0.000 2.072 69 E HA -0.101 4.249 4.350 0.000 0.000 0.191 69 E C 2.015 178.531 176.600 -0.140 0.000 0.985 69 E CA 1.986 58.310 56.400 -0.127 0.000 0.801 69 E CB -0.395 29.266 29.700 -0.066 0.000 0.750 69 E HN 0.382 nan 8.360 nan 0.000 0.452 70 T N 1.040 115.517 114.554 -0.128 0.000 2.737 70 T HA -0.075 4.276 4.350 0.000 0.000 0.265 70 T C 1.915 176.535 174.700 -0.134 0.000 1.038 70 T CA 0.785 62.825 62.100 -0.101 0.000 1.144 70 T CB -0.306 68.517 68.868 -0.075 0.000 0.866 70 T HN 0.042 nan 8.240 nan 0.000 0.434 71 L N 0.741 121.827 121.223 -0.229 0.000 2.013 71 L HA -0.229 4.111 4.340 0.000 0.000 0.212 71 L C 2.970 179.643 176.870 -0.328 0.000 1.073 71 L CA 1.575 56.244 54.840 -0.286 0.000 0.753 71 L CB -0.607 41.183 42.059 -0.447 0.000 0.890 71 L HN 0.339 nan 8.230 nan 0.000 0.432 72 Q N -0.106 119.385 119.800 -0.516 0.000 2.045 72 Q HA -0.296 4.044 4.340 0.000 0.000 0.206 72 Q C 2.263 178.240 176.000 -0.039 0.000 0.991 72 Q CA 2.052 57.708 55.803 -0.246 0.000 0.851 72 Q CB -0.086 28.556 28.738 -0.160 0.000 0.911 72 Q HN 0.396 nan 8.270 nan 0.000 0.418 73 K N -0.359 120.016 120.400 -0.040 0.000 2.032 73 K HA -0.155 4.165 4.320 0.000 0.000 0.209 73 K C 2.045 178.709 176.600 0.106 0.000 1.048 73 K CA 1.476 57.779 56.287 0.025 0.000 0.927 73 K CB -0.164 32.340 32.500 0.006 0.000 0.712 73 K HN 0.023 nan 8.250 nan 0.000 0.441 74 V N 0.658 120.648 119.914 0.126 0.000 2.295 74 V HA -0.240 3.880 4.120 0.000 0.000 0.246 74 V C 2.195 178.445 176.094 0.261 0.000 1.049 74 V CA 1.549 64.013 62.300 0.273 0.000 1.024 74 V CB -0.346 31.569 31.823 0.154 0.000 0.648 74 V HN 0.110 nan 8.190 nan 0.000 0.447 75 V N -0.205 119.812 119.914 0.170 0.000 2.287 75 V HA -0.273 3.847 4.120 0.000 0.000 0.248 75 V C 2.599 178.760 176.094 0.111 0.000 1.053 75 V CA 2.452 64.849 62.300 0.161 0.000 1.027 75 V CB -0.728 31.228 31.823 0.221 0.000 0.646 75 V HN 0.557 nan 8.190 nan 0.000 0.447 76 S N -1.566 114.197 115.700 0.105 0.000 2.359 76 S HA -0.269 4.201 4.470 0.000 0.000 0.224 76 S C 1.969 176.613 174.600 0.074 0.000 1.035 76 S CA 1.694 59.939 58.200 0.075 0.000 1.018 76 S CB -0.526 62.716 63.200 0.069 0.000 0.876 76 S HN 0.729 nan 8.310 nan 0.000 0.448 77 H N -0.615 118.438 119.070 -0.029 0.000 2.457 77 H HA -0.042 4.514 4.556 0.000 0.000 0.294 77 H C 2.012 177.236 175.328 -0.174 0.000 1.064 77 H CA 1.154 57.115 56.048 -0.145 0.000 1.330 77 H CB -0.029 29.578 29.762 -0.259 0.000 1.395 77 H HN 0.401 nan 8.280 nan 0.000 0.541 78 C N 0.378 119.635 119.300 -0.072 0.000 2.446 78 C HA -0.081 4.379 4.460 0.000 0.000 0.277 78 C C 2.916 177.841 174.990 -0.109 0.000 1.275 78 C CA 0.380 59.352 59.018 -0.078 0.000 1.727 78 C CB -0.892 26.896 27.740 0.080 0.000 2.010 78 C HN 0.494 nan 8.230 nan 0.000 0.486 79 L N 0.371 121.554 121.223 -0.067 0.000 2.046 79 L HA -0.177 4.163 4.340 0.000 0.000 0.208 79 L C 2.632 179.445 176.870 -0.095 0.000 1.077 79 L CA 1.560 56.359 54.840 -0.068 0.000 0.747 79 L CB -0.766 41.267 42.059 -0.043 0.000 0.896 79 L HN 0.428 nan 8.230 nan 0.000 0.432 80 E N 0.417 120.546 120.200 -0.118 0.000 2.038 80 E HA -0.241 4.109 4.350 0.000 0.000 0.195 80 E C 2.322 178.813 176.600 -0.182 0.000 1.000 80 E CA 1.236 57.560 56.400 -0.127 0.000 0.803 80 E CB -0.129 29.504 29.700 -0.111 0.000 0.750 80 E HN 0.428 nan 8.360 nan 0.000 0.448 81 L N -0.985 120.053 121.223 -0.308 0.000 2.261 81 L HA -0.118 4.222 4.340 0.000 0.000 0.216 81 L C 1.507 178.286 176.870 -0.152 0.000 1.114 81 L CA 0.973 55.642 54.840 -0.285 0.000 0.777 81 L CB -0.080 41.737 42.059 -0.403 0.000 0.910 81 L HN 0.465 nan 8.230 nan 0.000 0.440 82 G N -1.232 107.496 108.800 -0.120 0.000 2.151 82 G HA2 -0.100 3.860 3.960 0.000 0.000 0.140 82 G HA3 -0.100 3.860 3.960 0.000 0.000 0.140 82 G C 0.218 175.073 174.900 -0.076 0.000 1.020 82 G CA -0.294 44.757 45.100 -0.082 0.000 0.688 82 G HN 0.429 nan 8.290 nan 0.000 0.500 83 A N 0.359 123.133 122.820 -0.077 0.000 2.477 83 A HA 0.784 5.104 4.320 0.000 0.000 0.246 83 A C 1.818 179.336 177.584 -0.110 0.000 1.078 83 A CA 1.014 53.007 52.037 -0.074 0.000 0.770 83 A CB 0.494 19.472 19.000 -0.037 0.000 1.011 83 A HN 1.780 nan 8.150 nan 0.000 0.494 84 A N 2.313 125.012 122.820 -0.202 0.000 1.892 84 A HA 0.176 4.496 4.320 0.000 0.000 0.218 84 A C 1.309 178.804 177.584 -0.148 0.000 1.188 84 A CA 2.115 53.964 52.037 -0.314 0.000 0.631 84 A CB -0.642 17.843 19.000 -0.859 0.000 0.822 84 A HN 2.168 nan 8.150 nan 0.000 0.447 85 S N -3.808 111.861 115.700 -0.050 0.000 2.565 85 S HA 0.710 5.180 4.470 0.000 0.000 0.269 85 S C -0.863 173.750 174.600 0.021 0.000 1.153 85 S CA -0.113 58.123 58.200 0.060 0.000 0.835 85 S CB 1.287 64.670 63.200 0.305 0.000 1.122 85 S HN 1.738 nan 8.310 nan 0.000 0.462 86 A N 1.893 124.621 122.820 -0.153 0.000 2.459 86 A HA 0.832 5.152 4.320 0.000 0.000 0.296 86 A C -1.127 176.303 177.584 -0.257 0.000 1.039 86 A CA -0.630 51.364 52.037 -0.073 0.000 0.698 86 A CB 1.066 20.062 19.000 -0.007 0.000 1.261 86 A HN 0.902 nan 8.150 nan 0.000 0.405 87 H N 0.224 119.371 119.070 0.128 0.000 2.985 87 H HA 0.598 5.154 4.556 0.000 0.000 0.360 87 H C -1.570 173.881 175.328 0.204 0.000 1.221 87 H CA -0.211 55.903 56.048 0.110 0.000 1.121 87 H CB 2.190 31.966 29.762 0.024 0.000 1.854 87 H HN 0.849 nan 8.280 nan 0.000 0.551 88 Y N -0.564 119.890 120.300 0.257 0.000 2.545 88 Y HA 0.747 5.297 4.550 0.000 0.000 0.348 88 Y C -1.552 174.486 175.900 0.230 0.000 1.002 88 Y CA -1.155 57.077 58.100 0.219 0.000 1.039 88 Y CB 1.387 39.937 38.460 0.151 0.000 1.271 88 Y HN 0.427 nan 8.280 nan 0.000 0.467 89 I N 2.816 123.648 120.570 0.437 0.000 2.534 89 I HA 0.712 4.882 4.170 0.000 0.000 0.288 89 I C -0.677 175.711 176.117 0.450 0.000 1.077 89 I CA -1.183 60.354 61.300 0.395 0.000 1.051 89 I CB 2.113 40.423 38.000 0.516 0.000 1.234 89 I HN 0.950 nan 8.210 nan 0.000 0.425 90 A N 4.230 127.264 122.820 0.356 0.000 2.306 90 A HA 1.008 5.328 4.320 0.000 0.000 0.330 90 A C 0.049 177.493 177.584 -0.233 0.000 1.146 90 A CA -0.204 51.898 52.037 0.107 0.000 0.827 90 A CB 1.304 20.369 19.000 0.108 0.000 1.178 90 A HN 1.005 nan 8.150 nan 0.000 0.490 91 G N -0.909 107.530 108.800 -0.601 0.000 2.328 91 G HA2 0.480 4.440 3.960 0.000 0.000 0.299 91 G HA3 0.480 4.440 3.960 0.000 0.000 0.299 91 G C -0.710 173.620 174.900 -0.949 0.000 1.435 91 G CA 0.088 44.440 45.100 -1.248 0.000 0.865 91 G HN 1.143 nan 8.290 nan 0.000 0.601 92 T N 0.675 114.821 114.554 -0.679 0.000 2.806 92 T HA 0.437 4.787 4.350 0.000 0.000 0.290 92 T C 1.484 176.113 174.700 -0.119 0.000 0.966 92 T CA -0.526 61.395 62.100 -0.298 0.000 1.060 92 T CB 0.639 69.411 68.868 -0.159 0.000 0.927 92 T HN 0.356 nan 8.240 nan 0.000 0.485 93 M N 3.410 122.974 119.600 -0.059 0.000 2.659 93 M HA 0.109 4.589 4.480 0.000 0.000 0.243 93 M C 1.644 178.003 176.300 0.098 0.000 1.111 93 M CA 0.710 56.028 55.300 0.030 0.000 1.070 93 M CB -0.873 31.613 32.600 -0.189 0.000 1.525 93 M HN 0.758 nan 8.290 nan 0.000 0.517 94 E N 0.019 120.255 120.200 0.061 0.000 2.208 94 E HA -0.121 4.229 4.350 0.000 0.000 0.193 94 E C 0.334 176.973 176.600 0.065 0.000 0.988 94 E CA 0.452 56.889 56.400 0.061 0.000 0.828 94 E CB 0.137 29.857 29.700 0.033 0.000 0.763 94 E HN 0.319 nan 8.360 nan 0.000 0.478 95 D N 0.323 120.773 120.400 0.083 0.000 2.428 95 D HA 0.019 4.659 4.640 0.000 0.000 0.221 95 D C 0.930 177.313 176.300 0.138 0.000 1.123 95 D CA -0.143 53.919 54.000 0.103 0.000 0.869 95 D CB 0.686 41.550 40.800 0.106 0.000 1.032 95 D HN -0.148 nan 8.370 nan 0.000 0.506 96 M N 2.218 121.870 119.600 0.087 0.000 2.446 96 M HA -0.094 4.386 4.480 0.000 0.000 0.263 96 M C 1.506 177.841 176.300 0.058 0.000 1.066 96 M CA 0.870 56.209 55.300 0.065 0.000 1.087 96 M CB -1.012 31.608 32.600 0.034 0.000 1.406 96 M HN 0.317 nan 8.290 nan 0.000 0.459 97 T N 0.442 115.043 114.554 0.077 0.000 2.770 97 T HA -0.098 4.252 4.350 0.000 0.000 0.263 97 T C 1.517 176.264 174.700 0.079 0.000 1.039 97 T CA 0.979 63.118 62.100 0.066 0.000 1.142 97 T CB -0.416 68.495 68.868 0.071 0.000 0.868 97 T HN 0.365 nan 8.240 nan 0.000 0.435 98 F N 2.469 122.434 119.950 0.026 0.000 2.171 98 F HA 0.027 4.553 4.527 0.000 0.000 0.300 98 F C 2.376 178.217 175.800 0.069 0.000 1.090 98 F CA 0.918 58.941 58.000 0.039 0.000 1.293 98 F CB -0.611 38.394 39.000 0.009 0.000 1.013 98 F HN 0.132 nan 8.300 nan 0.000 0.486 99 A N 0.069 122.808 122.820 -0.134 0.000 1.902 99 A HA -0.239 4.081 4.320 0.000 0.000 0.217 99 A C 2.294 179.799 177.584 -0.131 0.000 1.181 99 A CA 1.839 53.763 52.037 -0.188 0.000 0.623 99 A CB -1.050 17.956 19.000 0.009 0.000 0.818 99 A HN 0.600 nan 8.150 nan 0.000 0.443 100 E N -0.168 119.985 120.200 -0.078 0.000 2.047 100 E HA -0.232 4.118 4.350 0.000 0.000 0.191 100 E C 2.196 178.744 176.600 -0.086 0.000 0.987 100 E CA 1.308 57.677 56.400 -0.053 0.000 0.799 100 E CB -0.176 29.509 29.700 -0.026 0.000 0.752 100 E HN 0.802 nan 8.360 nan 0.000 0.449 101 Q N -0.243 119.493 119.800 -0.108 0.000 2.119 101 Q HA -0.161 4.179 4.340 0.000 0.000 0.201 101 Q C 2.180 178.082 176.000 -0.162 0.000 0.972 101 Q CA 1.192 56.931 55.803 -0.106 0.000 0.847 101 Q CB -0.468 28.238 28.738 -0.052 0.000 0.903 101 Q HN 0.351 nan 8.270 nan 0.000 0.433 102 F N 2.029 121.713 119.950 -0.443 0.000 2.161 102 F HA -0.210 4.317 4.527 0.000 0.000 0.300 102 F C 1.952 177.602 175.800 -0.250 0.000 1.089 102 F CA 1.047 58.777 58.000 -0.451 0.000 1.282 102 F CB -0.157 38.338 39.000 -0.842 0.000 1.010 102 F HN -0.208 nan 8.300 nan 0.000 0.485 103 V N 0.864 120.577 119.914 -0.335 0.000 2.295 103 V HA -0.308 3.812 4.120 0.000 0.000 0.246 103 V C 2.845 178.717 176.094 -0.370 0.000 1.049 103 V CA 1.906 63.972 62.300 -0.390 0.000 1.024 103 V CB -1.580 30.169 31.823 -0.122 0.000 0.648 103 V HN 0.524 nan 8.190 nan 0.000 0.447 104 A N -1.009 121.663 122.820 -0.247 0.000 1.902 104 A HA -0.292 4.028 4.320 0.000 0.000 0.217 104 A C 2.174 179.623 177.584 -0.224 0.000 1.181 104 A CA 2.022 53.944 52.037 -0.192 0.000 0.623 104 A CB -0.471 18.453 19.000 -0.128 0.000 0.818 104 A HN 0.633 nan 8.150 nan 0.000 0.443 105 Q N -0.723 118.919 119.800 -0.264 0.000 2.050 105 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 105 Q C 2.492 178.299 176.000 -0.322 0.000 0.980 105 Q CA 1.415 57.071 55.803 -0.245 0.000 0.840 105 Q CB -0.403 28.216 28.738 -0.197 0.000 0.898 105 Q HN 0.674 nan 8.270 nan 0.000 0.424 106 A N 0.883 123.394 122.820 -0.516 0.000 1.908 106 A HA -0.164 4.157 4.320 0.000 0.000 0.218 106 A C 2.287 179.685 177.584 -0.310 0.000 1.181 106 A CA 1.794 53.537 52.037 -0.490 0.000 0.627 106 A CB -1.332 17.188 19.000 -0.801 0.000 0.818 106 A HN 0.509 nan 8.150 nan 0.000 0.445 107 G N -0.672 107.959 108.800 -0.281 0.000 2.432 107 G HA2 -0.255 3.705 3.960 0.000 0.000 0.219 107 G HA3 -0.255 3.705 3.960 0.000 0.000 0.219 107 G C 1.628 176.426 174.900 -0.170 0.000 1.135 107 G CA 1.261 46.246 45.100 -0.191 0.000 0.767 107 G HN 0.602 nan 8.290 nan 0.000 0.550 108 K N -0.153 120.138 120.400 -0.181 0.000 2.155 108 K HA 0.190 4.510 4.320 0.000 0.000 0.203 108 K C 2.380 178.873 176.600 -0.177 0.000 1.052 108 K CA 0.333 56.526 56.287 -0.156 0.000 0.948 108 K CB -0.203 32.211 32.500 -0.142 0.000 0.728 108 K HN 0.303 nan 8.250 nan 0.000 0.448 109 L N 0.206 121.290 121.223 -0.232 0.000 2.201 109 L HA -0.095 4.245 4.340 0.000 0.000 0.212 109 L C 2.246 178.986 176.870 -0.216 0.000 1.105 109 L CA 1.044 55.702 54.840 -0.303 0.000 0.775 109 L CB -0.073 41.689 42.059 -0.496 0.000 0.913 109 L HN 0.291 nan 8.230 nan 0.000 0.440 110 M N -1.537 117.954 119.600 -0.182 0.000 2.414 110 M HA 0.214 4.694 4.480 0.000 0.000 0.251 110 M C 0.967 177.141 176.300 -0.211 0.000 1.116 110 M CA 0.471 55.652 55.300 -0.199 0.000 1.056 110 M CB 0.737 33.243 32.600 -0.157 0.000 1.388 110 M HN 0.283 nan 8.290 nan 0.000 0.487 111 G N 1.943 110.649 108.800 -0.158 0.000 2.289 111 G HA2 0.032 3.992 3.960 0.000 0.000 0.280 111 G HA3 0.032 3.992 3.960 0.000 0.000 0.280 111 G C 0.230 175.064 174.900 -0.111 0.000 1.089 111 G CA 0.099 45.124 45.100 -0.125 0.000 0.939 111 G HN 0.862 nan 8.290 nan 0.000 0.499 112 G N -1.705 107.030 108.800 -0.108 0.000 2.331 112 G HA2 0.518 4.479 3.960 0.000 0.000 0.402 112 G HA3 0.518 4.479 3.960 0.000 0.000 0.402 112 G C -1.244 173.610 174.900 -0.077 0.000 1.275 112 G CA -0.124 44.925 45.100 -0.084 0.000 1.003 112 G HN 1.850 nan 8.290 nan 0.000 0.500 113 L N -0.444 120.748 121.223 -0.052 0.000 2.565 113 L HA 0.749 5.089 4.340 0.000 0.000 0.261 113 L C -0.371 176.493 176.870 -0.010 0.000 0.932 113 L CA -0.429 54.391 54.840 -0.033 0.000 0.878 113 L CB 2.084 44.116 42.059 -0.044 0.000 1.333 113 L HN 0.639 nan 8.230 nan 0.000 0.409 114 D N 3.356 123.762 120.400 0.010 0.000 2.514 114 D HA 0.233 4.873 4.640 0.000 0.000 0.249 114 D C -0.170 176.147 176.300 0.029 0.000 1.036 114 D CA 0.674 54.687 54.000 0.021 0.000 0.911 114 D CB 0.847 41.668 40.800 0.036 0.000 1.145 114 D HN 0.475 nan 8.370 nan 0.000 0.495 115 M N 1.387 121.008 119.600 0.034 0.000 2.271 115 M HA 0.302 4.782 4.480 0.000 0.000 0.285 115 M C -2.133 174.187 176.300 0.034 0.000 1.059 115 M CA -0.772 54.550 55.300 0.036 0.000 0.940 115 M CB 2.559 35.185 32.600 0.043 0.000 1.636 115 M HN -0.182 nan 8.290 nan 0.000 0.460 116 L N 6.920 128.159 121.223 0.028 0.000 2.276 116 L HA 0.599 4.939 4.340 0.000 0.000 0.286 116 L C -1.529 175.333 176.870 -0.013 0.000 1.024 116 L CA -0.035 54.819 54.840 0.023 0.000 0.826 116 L CB 0.990 43.068 42.059 0.032 0.000 1.211 116 L HN 0.683 nan 8.230 nan 0.000 0.422 117 I N 6.881 127.444 120.570 -0.012 0.000 2.337 117 I HA 0.243 4.413 4.170 0.000 0.000 0.285 117 I C -0.669 175.383 176.117 -0.109 0.000 1.041 117 I CA -0.435 60.833 61.300 -0.052 0.000 1.199 117 I CB 0.816 38.806 38.000 -0.017 0.000 1.370 117 I HN 0.471 nan 8.210 nan 0.000 0.470 118 L N 6.807 127.879 121.223 -0.251 0.000 2.261 118 L HA 0.337 4.677 4.340 0.000 0.000 0.289 118 L C 1.042 177.680 176.870 -0.385 0.000 1.059 118 L CA 0.057 54.558 54.840 -0.564 0.000 0.816 118 L CB 0.383 41.769 42.059 -1.121 0.000 1.191 118 L HN 0.660 nan 8.230 nan 0.000 0.431 119 N N 1.344 119.938 118.700 -0.177 0.000 2.200 119 N HA -0.048 4.692 4.740 0.000 0.000 0.233 119 N C 0.414 175.979 175.510 0.090 0.000 1.236 119 N CA -0.251 52.805 53.050 0.010 0.000 0.845 119 N CB 0.521 39.017 38.487 0.015 0.000 1.257 119 N HN 0.799 nan 8.380 nan 0.000 0.472 120 H N 1.334 120.474 119.070 0.117 0.000 2.822 120 H HA 0.439 4.995 4.556 0.000 0.000 0.373 120 H C 0.679 176.142 175.328 0.225 0.000 1.223 120 H CA 0.073 56.207 56.048 0.144 0.000 1.436 120 H CB 0.550 30.373 29.762 0.102 0.000 1.439 120 H HN 0.193 nan 8.280 nan 0.000 0.618 121 I N -2.796 117.892 120.570 0.196 0.000 3.195 121 I HA 0.427 4.597 4.170 0.000 0.000 0.313 121 I C -0.519 175.711 176.117 0.189 0.000 1.237 121 I CA -1.325 60.063 61.300 0.147 0.000 0.963 121 I CB 2.328 40.428 38.000 0.166 0.000 1.278 121 I HN 0.683 nan 8.210 nan 0.000 0.460 122 T N 1.635 116.289 114.554 0.167 0.000 2.910 122 T HA 0.258 4.609 4.350 0.000 0.000 0.293 122 T C 0.090 174.883 174.700 0.156 0.000 1.015 122 T CA -0.289 61.904 62.100 0.155 0.000 1.094 122 T CB 0.022 68.974 68.868 0.140 0.000 0.968 122 T HN 0.606 nan 8.240 nan 0.000 0.521 123 N N 2.914 121.686 118.700 0.119 0.000 2.357 123 N HA 0.123 4.863 4.740 0.000 0.000 0.257 123 N C 0.002 175.575 175.510 0.105 0.000 1.250 123 N CA 0.442 53.542 53.050 0.083 0.000 0.862 123 N CB 0.679 39.193 38.487 0.045 0.000 1.066 123 N HN 0.750 nan 8.380 nan 0.000 0.468 124 T N -1.617 112.962 114.554 0.043 0.000 2.956 124 T HA 0.624 4.974 4.350 0.000 0.000 0.312 124 T C -0.520 174.126 174.700 -0.090 0.000 1.151 124 T CA -0.833 61.272 62.100 0.009 0.000 1.024 124 T CB 0.869 69.835 68.868 0.163 0.000 1.140 124 T HN 0.391 nan 8.240 nan 0.000 0.473 125 S N 3.322 118.948 115.700 -0.123 0.000 2.715 125 S HA 0.759 5.229 4.470 0.000 0.000 0.307 125 S C -0.370 174.166 174.600 -0.107 0.000 1.119 125 S CA -1.197 56.935 58.200 -0.113 0.000 0.937 125 S CB 0.979 64.123 63.200 -0.094 0.000 1.150 125 S HN 0.838 nan 8.310 nan 0.000 0.521 126 L N 1.854 123.023 121.223 -0.090 0.000 2.315 126 L HA 0.467 4.807 4.340 0.000 0.000 0.283 126 L C -0.294 176.545 176.870 -0.051 0.000 1.089 126 L CA -0.116 54.683 54.840 -0.068 0.000 0.833 126 L CB -0.354 41.666 42.059 -0.064 0.000 1.170 126 L HN 0.769 nan 8.230 nan 0.000 0.442 127 N N 2.452 121.128 118.700 -0.041 0.000 2.405 127 N HA 0.428 5.168 4.740 0.000 0.000 0.274 127 N C -1.064 174.408 175.510 -0.064 0.000 1.170 127 N CA -0.826 52.193 53.050 -0.051 0.000 0.848 127 N CB 2.211 40.658 38.487 -0.067 0.000 1.629 127 N HN 0.383 nan 8.380 nan 0.000 0.481 128 L N 1.631 122.774 121.223 -0.133 0.000 2.483 128 L HA 0.209 4.549 4.340 0.000 0.000 0.276 128 L C -0.164 176.462 176.870 -0.408 0.000 1.213 128 L CA 0.144 54.841 54.840 -0.238 0.000 0.843 128 L CB 0.137 42.007 42.059 -0.315 0.000 1.107 128 L HN 0.511 nan 8.230 nan 0.000 0.487 129 F N 2.905 122.652 119.950 -0.338 0.000 2.445 129 F HA 0.201 4.728 4.527 0.000 0.000 0.359 129 F C 0.920 176.541 175.800 -0.298 0.000 1.101 129 F CA 0.079 57.928 58.000 -0.253 0.000 1.177 129 F CB 0.195 39.144 39.000 -0.085 0.000 1.110 129 F HN 0.414 nan 8.300 nan 0.000 0.522 130 H N 3.416 121.949 119.070 -0.895 0.000 2.249 130 H HA 0.157 4.713 4.556 0.000 0.000 0.261 130 H C 0.485 175.243 175.328 -0.949 0.000 0.976 130 H CA 0.899 56.533 56.048 -0.690 0.000 1.322 130 H CB 0.326 29.892 29.762 -0.326 0.000 1.418 130 H HN 0.661 nan 8.280 nan 0.000 0.561 131 D N -0.405 119.610 120.400 -0.642 0.000 2.640 131 D HA -0.042 4.598 4.640 0.000 0.000 0.282 131 D C -0.352 175.838 176.300 -0.184 0.000 1.558 131 D CA -0.150 53.622 54.000 -0.380 0.000 0.820 131 D CB -0.566 40.133 40.800 -0.167 0.000 1.243 131 D HN -0.037 nan 8.370 nan 0.000 0.456 132 D N 1.293 121.603 120.400 -0.149 0.000 2.551 132 D HA 0.067 4.707 4.640 0.000 0.000 0.223 132 D C 1.025 177.448 176.300 0.205 0.000 1.144 132 D CA -0.357 53.680 54.000 0.061 0.000 1.025 132 D CB 0.090 40.956 40.800 0.110 0.000 1.085 132 D HN 0.149 nan 8.370 nan 0.000 0.506 133 I N 3.012 123.610 120.570 0.048 0.000 2.676 133 I HA -0.190 3.980 4.170 0.000 0.000 0.259 133 I C 1.714 177.845 176.117 0.024 0.000 1.194 133 I CA 1.184 62.507 61.300 0.038 0.000 1.473 133 I CB -0.111 37.848 38.000 -0.069 0.000 1.096 133 I HN 0.374 nan 8.210 nan 0.000 0.443 134 H N -1.269 117.881 119.070 0.133 0.000 2.357 134 H HA -0.170 4.386 4.556 0.000 0.000 0.301 134 H C 2.010 177.419 175.328 0.135 0.000 1.082 134 H CA 1.911 58.025 56.048 0.111 0.000 1.342 134 H CB -0.675 29.144 29.762 0.095 0.000 1.389 134 H HN 0.514 nan 8.280 nan 0.000 0.511 135 H N 0.812 119.994 119.070 0.188 0.000 2.428 135 H HA -0.027 4.529 4.556 0.000 0.000 0.296 135 H C 2.095 177.494 175.328 0.118 0.000 1.062 135 H CA 1.223 57.356 56.048 0.141 0.000 1.350 135 H CB -0.135 29.705 29.762 0.130 0.000 1.403 135 H HN 0.002 nan 8.280 nan 0.000 0.533 136 V N 0.753 120.668 119.914 0.002 0.000 2.343 136 V HA -0.221 3.899 4.120 0.000 0.000 0.247 136 V C 2.685 178.732 176.094 -0.078 0.000 1.051 136 V CA 2.164 64.407 62.300 -0.095 0.000 1.036 136 V CB -0.591 31.214 31.823 -0.029 0.000 0.654 136 V HN 0.389 nan 8.190 nan 0.000 0.451 137 R N 0.214 120.718 120.500 0.006 0.000 2.073 137 R HA -0.189 4.151 4.340 0.000 0.000 0.234 137 R C 2.492 178.805 176.300 0.022 0.000 1.134 137 R CA 1.904 58.023 56.100 0.032 0.000 0.952 137 R CB -0.248 30.105 30.300 0.089 0.000 0.850 137 R HN 0.422 nan 8.270 nan 0.000 0.433 138 K N -0.205 120.212 120.400 0.029 0.000 2.057 138 K HA -0.095 4.225 4.320 0.000 0.000 0.207 138 K C 2.060 178.653 176.600 -0.012 0.000 1.049 138 K CA 1.729 58.035 56.287 0.031 0.000 0.931 138 K CB 0.002 32.547 32.500 0.074 0.000 0.714 138 K HN 0.111 nan 8.250 nan 0.000 0.440 139 S N 0.691 116.318 115.700 -0.121 0.000 2.359 139 S HA -0.148 4.322 4.470 0.000 0.000 0.224 139 S C 1.867 176.430 174.600 -0.062 0.000 1.035 139 S CA 1.371 59.490 58.200 -0.136 0.000 1.018 139 S CB -0.115 62.911 63.200 -0.289 0.000 0.876 139 S HN 0.280 nan 8.310 nan 0.000 0.448 140 M N 1.221 120.795 119.600 -0.042 0.000 2.159 140 M HA -0.024 4.456 4.480 0.000 0.000 0.263 140 M C 2.040 178.394 176.300 0.089 0.000 1.063 140 M CA 1.240 56.562 55.300 0.037 0.000 1.110 140 M CB -1.297 31.327 32.600 0.040 0.000 1.374 140 M HN 0.261 nan 8.290 nan 0.000 0.411 141 E N -0.045 120.185 120.200 0.050 0.000 2.047 141 E HA -0.098 4.252 4.350 0.000 0.000 0.191 141 E C 2.300 178.934 176.600 0.056 0.000 0.987 141 E CA 1.242 57.670 56.400 0.046 0.000 0.799 141 E CB -0.227 29.501 29.700 0.047 0.000 0.752 141 E HN 0.334 nan 8.360 nan 0.000 0.449 142 V N 2.173 122.130 119.914 0.071 0.000 2.379 142 V HA -0.150 3.971 4.120 0.000 0.000 0.243 142 V C 1.662 177.801 176.094 0.074 0.000 1.035 142 V CA 1.468 63.851 62.300 0.139 0.000 1.035 142 V CB -0.466 31.453 31.823 0.159 0.000 0.673 142 V HN 0.143 nan 8.190 nan 0.000 0.457 143 N N -0.644 118.014 118.700 -0.070 0.000 2.409 143 N HA -0.036 4.704 4.740 0.000 0.000 0.179 143 N C 1.246 176.410 175.510 -0.576 0.000 1.032 143 N CA 1.110 53.957 53.050 -0.338 0.000 0.898 143 N CB -0.030 38.310 38.487 -0.246 0.000 0.971 143 N HN 0.590 nan 8.380 nan 0.000 0.441 144 F N -0.198 119.517 119.950 -0.391 0.000 2.423 144 F HA 0.338 4.865 4.527 0.000 0.000 0.269 144 F C 1.741 177.459 175.800 -0.137 0.000 0.880 144 F CA -0.251 57.560 58.000 -0.315 0.000 1.134 144 F CB -0.617 38.258 39.000 -0.210 0.000 1.143 144 F HN -0.203 nan 8.300 nan 0.000 0.802 145 L N 1.148 122.139 121.223 -0.386 0.000 2.013 145 L HA -0.261 4.080 4.340 0.000 0.000 0.212 145 L C 2.819 179.548 176.870 -0.234 0.000 1.073 145 L CA 2.438 56.997 54.840 -0.468 0.000 0.753 145 L CB -0.696 41.256 42.059 -0.178 0.000 0.890 145 L HN 0.506 nan 8.230 nan 0.000 0.432 146 S N -1.852 113.849 115.700 0.002 0.000 2.419 146 S HA -0.238 4.232 4.470 0.000 0.000 0.235 146 S C 1.981 176.736 174.600 0.258 0.000 1.019 146 S CA 1.012 59.308 58.200 0.160 0.000 0.982 146 S CB -0.747 62.635 63.200 0.302 0.000 0.789 146 S HN 0.378 nan 8.310 nan 0.000 0.490 147 Y N 1.993 122.286 120.300 -0.012 0.000 2.200 147 Y HA 0.043 4.593 4.550 0.000 0.000 0.290 147 Y C 2.798 178.743 175.900 0.076 0.000 1.137 147 Y CA 0.073 58.215 58.100 0.069 0.000 1.163 147 Y CB -1.040 37.479 38.460 0.097 0.000 0.988 147 Y HN 0.144 nan 8.280 nan 0.000 0.518 148 V N -1.198 118.694 119.914 -0.037 0.000 2.295 148 V HA -0.265 3.855 4.120 0.000 0.000 0.246 148 V C 2.365 178.411 176.094 -0.079 0.000 1.049 148 V CA 1.647 63.791 62.300 -0.259 0.000 1.024 148 V CB -1.161 30.197 31.823 -0.776 0.000 0.648 148 V HN 0.186 nan 8.190 nan 0.000 0.447 149 V N -0.137 119.736 119.914 -0.068 0.000 2.332 149 V HA -0.257 3.863 4.120 0.000 0.000 0.248 149 V C 2.306 178.419 176.094 0.032 0.000 1.055 149 V CA 2.016 64.306 62.300 -0.016 0.000 1.038 149 V CB -0.541 31.275 31.823 -0.011 0.000 0.651 149 V HN 0.452 nan 8.190 nan 0.000 0.450 150 L N -0.748 120.517 121.223 0.069 0.000 2.093 150 L HA -0.137 4.203 4.340 0.000 0.000 0.208 150 L C 2.583 179.510 176.870 0.096 0.000 1.085 150 L CA 1.709 56.599 54.840 0.084 0.000 0.755 150 L CB -0.880 41.237 42.059 0.097 0.000 0.904 150 L HN 0.309 nan 8.230 nan 0.000 0.435 151 T N -0.564 114.075 114.554 0.142 0.000 2.737 151 T HA -0.140 4.210 4.350 0.000 0.000 0.265 151 T C 2.032 176.816 174.700 0.140 0.000 1.038 151 T CA 1.322 63.540 62.100 0.196 0.000 1.144 151 T CB -0.135 68.942 68.868 0.348 0.000 0.866 151 T HN 0.038 nan 8.240 nan 0.000 0.434 152 V N 1.813 121.787 119.914 0.099 0.000 2.287 152 V HA -0.214 3.906 4.120 0.000 0.000 0.248 152 V C 2.860 178.980 176.094 0.043 0.000 1.053 152 V CA 1.876 64.219 62.300 0.071 0.000 1.027 152 V CB -1.178 30.671 31.823 0.042 0.000 0.646 152 V HN 0.534 nan 8.190 nan 0.000 0.447 153 A N -0.345 122.492 122.820 0.029 0.000 1.930 153 A HA 0.008 4.328 4.320 0.000 0.000 0.217 153 A C 2.320 179.901 177.584 -0.006 0.000 1.175 153 A CA 1.848 53.886 52.037 0.001 0.000 0.627 153 A CB -0.573 18.420 19.000 -0.012 0.000 0.815 153 A HN 0.578 nan 8.150 nan 0.000 0.443 154 A N -1.007 121.823 122.820 0.017 0.000 2.021 154 A HA 0.194 4.514 4.320 0.000 0.000 0.216 154 A C 1.950 179.539 177.584 0.008 0.000 1.163 154 A CA 1.123 53.164 52.037 0.007 0.000 0.676 154 A CB -0.444 18.575 19.000 0.031 0.000 0.818 154 A HN 0.435 nan 8.150 nan 0.000 0.453 155 L N 0.506 121.744 121.223 0.026 0.000 2.013 155 L HA -0.117 4.223 4.340 0.000 0.000 0.212 155 L C -0.685 176.167 176.870 -0.031 0.000 1.073 155 L CA 2.506 57.350 54.840 0.006 0.000 0.753 155 L CB -1.084 40.989 42.059 0.023 0.000 0.890 155 L HN 0.173 nan 8.230 nan 0.000 0.432 156 P HA -0.193 nan 4.420 nan 0.000 0.215 156 P C 2.055 179.331 177.300 -0.041 0.000 1.157 156 P CA 1.780 64.857 63.100 -0.038 0.000 0.874 156 P CB -0.083 31.597 31.700 -0.034 0.000 0.790 157 M N -1.809 117.768 119.600 -0.039 0.000 2.175 157 M HA -0.101 4.379 4.480 0.000 0.000 0.264 157 M C 2.065 178.345 176.300 -0.034 0.000 1.063 157 M CA 1.560 56.836 55.300 -0.041 0.000 1.119 157 M CB -0.726 31.845 32.600 -0.049 0.000 1.377 157 M HN -0.076 nan 8.290 nan 0.000 0.415 158 L N -0.369 120.838 121.223 -0.027 0.000 2.141 158 L HA -0.198 4.142 4.340 0.000 0.000 0.209 158 L C 2.320 179.168 176.870 -0.037 0.000 1.094 158 L CA 1.196 56.024 54.840 -0.020 0.000 0.763 158 L CB -0.466 41.593 42.059 0.001 0.000 0.908 158 L HN 0.241 nan 8.230 nan 0.000 0.437 159 K N -0.222 120.143 120.400 -0.058 0.000 2.057 159 K HA -0.242 4.078 4.320 0.000 0.000 0.206 159 K C 2.144 178.714 176.600 -0.050 0.000 1.050 159 K CA 1.354 57.596 56.287 -0.074 0.000 0.935 159 K CB -0.062 32.383 32.500 -0.091 0.000 0.715 159 K HN 0.150 nan 8.250 nan 0.000 0.439 160 Q N 0.590 120.365 119.800 -0.042 0.000 2.124 160 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 160 Q C 1.615 177.600 176.000 -0.026 0.000 0.977 160 Q CA 2.068 57.851 55.803 -0.033 0.000 0.850 160 Q CB 0.060 28.778 28.738 -0.034 0.000 0.901 160 Q HN 0.284 nan 8.270 nan 0.000 0.429 161 S N -1.045 114.641 115.700 -0.023 0.000 2.556 161 S HA 0.123 4.593 4.470 0.000 0.000 0.216 161 S C 0.112 174.707 174.600 -0.008 0.000 0.970 161 S CA 0.105 58.297 58.200 -0.014 0.000 0.912 161 S CB 0.076 63.270 63.200 -0.010 0.000 0.790 161 S HN 0.485 nan 8.310 nan 0.000 0.504 162 N N 1.773 120.464 118.700 -0.015 0.000 2.725 162 N HA -0.105 4.635 4.740 0.000 0.000 0.251 162 N C 0.345 175.858 175.510 0.005 0.000 1.031 162 N CA 0.946 53.990 53.050 -0.009 0.000 0.720 162 N CB -1.641 36.844 38.487 -0.004 0.000 0.930 162 N HN 0.711 nan 8.380 nan 0.000 0.543 163 G N -1.209 107.594 108.800 0.006 0.000 2.504 163 G HA2 0.633 4.593 3.960 0.000 0.000 0.257 163 G HA3 0.633 4.593 3.960 0.000 0.000 0.257 163 G C -0.301 174.620 174.900 0.036 0.000 1.451 163 G CA -0.057 45.056 45.100 0.020 0.000 1.059 163 G HN 0.231 nan 8.290 nan 0.000 0.550 164 S N -1.197 114.529 115.700 0.043 0.000 2.549 164 S HA 0.561 5.031 4.470 0.000 0.000 0.280 164 S C -0.840 173.794 174.600 0.057 0.000 1.109 164 S CA -0.351 57.882 58.200 0.055 0.000 0.905 164 S CB 1.802 65.029 63.200 0.045 0.000 1.081 164 S HN 0.457 nan 8.310 nan 0.000 0.477 165 I N 1.966 122.580 120.570 0.074 0.000 2.404 165 I HA 0.493 4.663 4.170 0.000 0.000 0.293 165 I C -1.009 175.099 176.117 -0.015 0.000 0.992 165 I CA -0.877 60.454 61.300 0.052 0.000 1.149 165 I CB 1.725 39.807 38.000 0.137 0.000 1.315 165 I HN 0.264 nan 8.210 nan 0.000 0.446 166 V N 7.148 127.022 119.914 -0.067 0.000 2.378 166 V HA 0.344 4.464 4.120 0.000 0.000 0.288 166 V C -0.192 175.800 176.094 -0.169 0.000 1.016 166 V CA -0.668 61.573 62.300 -0.098 0.000 0.840 166 V CB 1.849 33.632 31.823 -0.067 0.000 0.994 166 V HN 0.392 nan 8.190 nan 0.000 0.431 167 V N 5.944 125.739 119.914 -0.199 0.000 2.334 167 V HA 0.335 4.455 4.120 0.000 0.000 0.281 167 V C 0.065 176.102 176.094 -0.094 0.000 1.016 167 V CA -0.634 61.539 62.300 -0.211 0.000 0.832 167 V CB 1.788 33.360 31.823 -0.418 0.000 0.999 167 V HN 0.629 nan 8.190 nan 0.000 0.439 168 V N 4.641 124.541 119.914 -0.022 0.000 2.470 168 V HA 0.389 4.509 4.120 0.000 0.000 0.276 168 V C 0.590 176.689 176.094 0.009 0.000 1.040 168 V CA 0.567 62.864 62.300 -0.004 0.000 1.008 168 V CB 0.948 32.779 31.823 0.012 0.000 0.990 168 V HN 0.931 nan 8.190 nan 0.000 0.477 169 S N 3.278 118.959 115.700 -0.032 0.000 2.894 169 S HA 0.843 5.313 4.470 0.000 0.000 0.298 169 S C -0.205 174.382 174.600 -0.022 0.000 1.054 169 S CA 0.118 58.281 58.200 -0.061 0.000 0.903 169 S CB 2.008 65.150 63.200 -0.096 0.000 1.356 169 S HN 0.904 nan 8.310 nan 0.000 0.626 170 S N -0.921 114.759 115.700 -0.033 0.000 2.625 170 S HA 0.489 4.959 4.470 0.000 0.000 0.271 170 S C 0.455 175.085 174.600 0.050 0.000 1.161 170 S CA -0.637 57.586 58.200 0.038 0.000 0.820 170 S CB 0.531 63.802 63.200 0.117 0.000 1.137 170 S HN 0.600 nan 8.310 nan 0.000 0.470 171 L N 1.685 122.971 121.223 0.104 0.000 2.191 171 L HA 0.039 4.379 4.340 0.000 0.000 0.212 171 L C 2.563 179.603 176.870 0.282 0.000 1.103 171 L CA 1.513 56.471 54.840 0.196 0.000 0.769 171 L CB -0.575 41.654 42.059 0.282 0.000 0.908 171 L HN 0.842 nan 8.230 nan 0.000 0.438 172 A N -0.287 122.650 122.820 0.195 0.000 2.239 172 A HA 0.066 4.386 4.320 0.000 0.000 0.209 172 A C 1.908 179.625 177.584 0.222 0.000 1.171 172 A CA 1.045 53.256 52.037 0.290 0.000 0.768 172 A CB -0.632 18.439 19.000 0.118 0.000 0.790 172 A HN 0.422 nan 8.150 nan 0.000 0.478 173 G N -1.746 107.035 108.800 -0.031 0.000 3.277 173 G HA2 0.248 4.208 3.960 0.000 0.000 0.243 173 G HA3 0.248 4.208 3.960 0.000 0.000 0.243 173 G C 1.126 175.544 174.900 -0.803 0.000 1.107 173 G CA 0.017 44.914 45.100 -0.339 0.000 0.771 173 G HN 0.252 nan 8.290 nan 0.000 0.544 174 K N -0.440 119.671 120.400 -0.482 0.000 2.550 174 K HA 0.234 4.554 4.320 0.000 0.000 0.205 174 K C 0.428 176.998 176.600 -0.050 0.000 1.429 174 K CA 0.467 56.539 56.287 -0.357 0.000 0.997 174 K CB 1.234 33.698 32.500 -0.060 0.000 1.328 174 K HN 0.315 nan 8.250 nan 0.000 0.546 175 V N -1.845 118.178 119.914 0.183 0.000 3.130 175 V HA 0.869 4.989 4.120 0.000 0.000 0.310 175 V C -0.856 175.465 176.094 0.379 0.000 1.158 175 V CA -1.352 61.100 62.300 0.254 0.000 1.029 175 V CB 1.746 33.616 31.823 0.079 0.000 1.057 175 V HN 0.051 nan 8.190 nan 0.000 0.436 176 A N 1.615 124.559 122.820 0.207 0.000 2.327 176 A HA 0.866 5.186 4.320 0.000 0.000 0.283 176 A C -1.217 176.407 177.584 0.066 0.000 1.127 176 A CA -0.296 51.845 52.037 0.174 0.000 0.810 176 A CB 0.312 19.339 19.000 0.046 0.000 1.066 176 A HN 1.012 nan 8.150 nan 0.000 0.492 177 Y N 1.357 121.713 120.300 0.093 0.000 2.492 177 Y HA 0.514 5.064 4.550 0.000 0.000 0.346 177 Y C -1.946 173.985 175.900 0.052 0.000 0.997 177 Y CA -2.007 56.136 58.100 0.072 0.000 1.025 177 Y CB 1.641 40.152 38.460 0.085 0.000 1.263 177 Y HN 0.595 nan 8.280 nan 0.000 0.454 178 P HA 0.277 nan 4.420 nan 0.000 0.274 178 P C -0.129 177.239 177.300 0.115 0.000 1.246 178 P CA -0.212 62.957 63.100 0.114 0.000 0.795 178 P CB 1.056 32.801 31.700 0.076 0.000 1.006 179 M N -2.139 117.507 119.600 0.076 0.000 2.970 179 M HA -0.179 4.301 4.480 0.000 0.000 0.202 179 M C 0.212 176.545 176.300 0.055 0.000 0.601 179 M CA 1.056 56.385 55.300 0.048 0.000 0.767 179 M CB -2.365 30.248 32.600 0.023 0.000 2.747 179 M HN 0.285 nan 8.290 nan 0.000 0.312 180 V N -4.387 115.585 119.914 0.098 0.000 3.098 180 V HA 0.725 4.846 4.120 0.000 0.000 0.416 180 V C 1.229 177.427 176.094 0.173 0.000 1.449 180 V CA 0.175 62.558 62.300 0.139 0.000 1.486 180 V CB 0.001 31.889 31.823 0.109 0.000 1.277 180 V HN 0.341 nan 8.190 nan 0.000 0.623 181 A N 1.674 124.557 122.820 0.105 0.000 1.859 181 A HA -0.014 4.306 4.320 0.000 0.000 0.217 181 A C 2.462 180.033 177.584 -0.022 0.000 1.198 181 A CA 3.045 55.086 52.037 0.006 0.000 0.629 181 A CB -0.859 18.089 19.000 -0.086 0.000 0.830 181 A HN 1.442 nan 8.150 nan 0.000 0.446 182 A N -1.626 121.202 122.820 0.013 0.000 1.883 182 A HA -0.144 4.176 4.320 0.000 0.000 0.217 182 A C 2.193 179.773 177.584 -0.007 0.000 1.186 182 A CA 1.874 53.884 52.037 -0.045 0.000 0.624 182 A CB -0.968 17.993 19.000 -0.064 0.000 0.822 182 A HN 0.857 nan 8.150 nan 0.000 0.444 183 Y N 0.750 121.038 120.300 -0.020 0.000 2.128 183 Y HA -0.204 4.346 4.550 0.000 0.000 0.284 183 Y C 2.891 178.792 175.900 0.001 0.000 1.154 183 Y CA 2.067 60.162 58.100 -0.009 0.000 1.149 183 Y CB -0.553 37.930 38.460 0.040 0.000 0.976 183 Y HN 0.311 nan 8.280 nan 0.000 0.505 184 S N 0.042 115.789 115.700 0.078 0.000 2.382 184 S HA -0.175 4.295 4.470 0.000 0.000 0.228 184 S C 2.238 176.879 174.600 0.069 0.000 1.027 184 S CA 1.169 59.419 58.200 0.082 0.000 0.991 184 S CB -0.863 62.466 63.200 0.215 0.000 0.823 184 S HN 0.656 nan 8.310 nan 0.000 0.469 185 A N 1.348 124.133 122.820 -0.059 0.000 1.908 185 A HA -0.085 4.235 4.320 0.000 0.000 0.218 185 A C 2.481 179.989 177.584 -0.127 0.000 1.181 185 A CA 2.332 54.293 52.037 -0.126 0.000 0.627 185 A CB -1.306 17.592 19.000 -0.170 0.000 0.818 185 A HN 0.837 nan 8.150 nan 0.000 0.445 186 S N -0.678 114.922 115.700 -0.167 0.000 2.402 186 S HA -0.123 4.347 4.470 0.000 0.000 0.229 186 S C 1.840 176.301 174.600 -0.233 0.000 1.021 186 S CA 1.322 59.391 58.200 -0.217 0.000 0.974 186 S CB -0.184 62.900 63.200 -0.193 0.000 0.800 186 S HN 0.418 nan 8.310 nan 0.000 0.484 187 K N 0.711 120.965 120.400 -0.243 0.000 2.103 187 K HA 0.199 4.519 4.320 0.000 0.000 0.204 187 K C 1.679 178.212 176.600 -0.112 0.000 1.052 187 K CA 0.792 56.939 56.287 -0.232 0.000 0.945 187 K CB -0.868 31.425 32.500 -0.345 0.000 0.722 187 K HN 0.495 nan 8.250 nan 0.000 0.443 188 F N 1.596 121.444 119.950 -0.171 0.000 2.134 188 F HA -0.201 4.326 4.527 0.000 0.000 0.299 188 F C 2.403 178.115 175.800 -0.146 0.000 1.097 188 F CA 1.266 59.196 58.000 -0.116 0.000 1.264 188 F CB -0.358 38.578 39.000 -0.107 0.000 1.001 188 F HN 0.020 nan 8.300 nan 0.000 0.479 189 A N 0.189 122.950 122.820 -0.098 0.000 1.908 189 A HA -0.189 4.131 4.320 0.000 0.000 0.218 189 A C 2.212 179.677 177.584 -0.199 0.000 1.181 189 A CA 1.578 53.368 52.037 -0.412 0.000 0.627 189 A CB -1.118 17.248 19.000 -1.056 0.000 0.818 189 A HN 0.406 nan 8.150 nan 0.000 0.445 190 L N -0.606 120.618 121.223 0.001 0.000 2.042 190 L HA -0.220 4.120 4.340 0.000 0.000 0.210 190 L C 2.505 179.603 176.870 0.380 0.000 1.076 190 L CA 1.768 56.822 54.840 0.356 0.000 0.749 190 L CB -0.569 41.586 42.059 0.159 0.000 0.893 190 L HN 0.431 nan 8.230 nan 0.000 0.432 191 D N 0.001 120.484 120.400 0.138 0.000 2.097 191 D HA -0.139 4.501 4.640 0.000 0.000 0.195 191 D C 2.079 178.457 176.300 0.130 0.000 0.989 191 D CA 1.530 55.589 54.000 0.097 0.000 0.827 191 D CB -0.136 40.636 40.800 -0.045 0.000 0.966 191 D HN 0.215 nan 8.370 nan 0.000 0.456 192 G N -0.578 108.287 108.800 0.109 0.000 2.421 192 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 192 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 192 G C 1.656 176.622 174.900 0.109 0.000 1.171 192 G CA 0.698 45.850 45.100 0.087 0.000 0.775 192 G HN 0.360 nan 8.290 nan 0.000 0.543 193 F N 0.658 120.648 119.950 0.066 0.000 2.060 193 F HA 0.078 4.605 4.527 0.000 0.000 0.295 193 F C 2.369 178.110 175.800 -0.098 0.000 1.120 193 F CA 1.403 59.412 58.000 0.016 0.000 1.205 193 F CB -0.223 38.872 39.000 0.159 0.000 0.986 193 F HN 0.107 nan 8.300 nan 0.000 0.470 194 F N 0.119 120.215 119.950 0.243 0.000 2.269 194 F HA -0.165 4.362 4.527 0.000 0.000 0.301 194 F C 2.585 178.343 175.800 -0.071 0.000 1.082 194 F CA 1.400 59.447 58.000 0.078 0.000 1.360 194 F CB -0.927 38.179 39.000 0.178 0.000 1.041 194 F HN -0.088 nan 8.300 nan 0.000 0.512 195 S N -1.251 114.507 115.700 0.096 0.000 2.428 195 S HA -0.147 4.323 4.470 0.000 0.000 0.230 195 S C 2.237 176.791 174.600 -0.077 0.000 1.014 195 S CA 1.082 59.295 58.200 0.021 0.000 0.957 195 S CB -0.265 62.958 63.200 0.038 0.000 0.784 195 S HN 0.362 nan 8.310 nan 0.000 0.499 196 S N 2.055 117.653 115.700 -0.170 0.000 2.362 196 S HA 0.011 4.481 4.470 0.000 0.000 0.221 196 S C 1.944 176.337 174.600 -0.345 0.000 1.032 196 S CA 1.002 59.056 58.200 -0.242 0.000 0.973 196 S CB -0.430 62.594 63.200 -0.293 0.000 0.849 196 S HN 0.638 nan 8.310 nan 0.000 0.465 197 I N -0.203 120.043 120.570 -0.539 0.000 2.493 197 I HA -0.028 4.142 4.170 0.000 0.000 0.254 197 I C 2.426 178.112 176.117 -0.717 0.000 1.160 197 I CA 1.294 62.169 61.300 -0.709 0.000 1.445 197 I CB -0.450 36.993 38.000 -0.928 0.000 1.086 197 I HN 0.214 nan 8.210 nan 0.000 0.433 198 R N 1.954 122.224 120.500 -0.382 0.000 2.096 198 R HA -0.140 4.200 4.340 0.000 0.000 0.235 198 R C 2.137 178.390 176.300 -0.077 0.000 1.127 198 R CA 1.606 57.600 56.100 -0.177 0.000 0.968 198 R CB -0.066 30.215 30.300 -0.032 0.000 0.861 198 R HN 0.432 nan 8.270 nan 0.000 0.440 199 K N -0.006 120.343 120.400 -0.084 0.000 2.155 199 K HA -0.079 4.241 4.320 0.000 0.000 0.203 199 K C 1.941 178.541 176.600 0.001 0.000 1.052 199 K CA 1.268 57.550 56.287 -0.007 0.000 0.948 199 K CB 0.074 32.581 32.500 0.011 0.000 0.728 199 K HN 0.315 nan 8.250 nan 0.000 0.448 200 E N -0.008 120.146 120.200 -0.076 0.000 2.047 200 E HA -0.156 4.194 4.350 0.000 0.000 0.191 200 E C 1.734 178.436 176.600 0.169 0.000 0.987 200 E CA 1.011 57.404 56.400 -0.013 0.000 0.799 200 E CB -0.033 29.602 29.700 -0.109 0.000 0.752 200 E HN 0.280 nan 8.360 nan 0.000 0.449 201 Y N 0.791 121.086 120.300 -0.008 0.000 2.274 201 Y HA -0.160 4.390 4.550 0.000 0.000 0.290 201 Y C 2.699 178.610 175.900 0.018 0.000 1.145 201 Y CA 0.695 58.800 58.100 0.008 0.000 1.203 201 Y CB -1.066 37.406 38.460 0.020 0.000 0.984 201 Y HN 0.012 nan 8.280 nan 0.000 0.533 202 S N 0.007 115.820 115.700 0.188 0.000 2.353 202 S HA -0.146 4.324 4.470 0.000 0.000 0.222 202 S C 2.236 176.893 174.600 0.095 0.000 1.035 202 S CA 1.930 60.202 58.200 0.119 0.000 1.025 202 S CB -0.753 62.502 63.200 0.092 0.000 0.902 202 S HN 0.309 nan 8.310 nan 0.000 0.440 203 V N 0.333 120.304 119.914 0.096 0.000 2.719 203 V HA 0.123 4.243 4.120 0.000 0.000 0.252 203 V C 1.600 177.735 176.094 0.068 0.000 1.065 203 V CA 1.661 64.009 62.300 0.080 0.000 1.086 203 V CB -0.638 31.239 31.823 0.090 0.000 0.700 203 V HN 0.529 nan 8.190 nan 0.000 0.467 204 S N 0.743 116.490 115.700 0.080 0.000 2.597 204 S HA 0.296 4.766 4.470 0.000 0.000 0.224 204 S C 0.587 175.207 174.600 0.032 0.000 0.955 204 S CA -0.353 57.880 58.200 0.056 0.000 0.933 204 S CB -0.276 62.962 63.200 0.065 0.000 0.788 204 S HN 0.695 nan 8.310 nan 0.000 0.488 205 R N 0.064 120.587 120.500 0.039 0.000 3.251 205 R HA -0.122 4.218 4.340 0.000 0.000 0.249 205 R C -1.087 175.203 176.300 -0.017 0.000 0.949 205 R CA 0.212 56.323 56.100 0.018 0.000 0.645 205 R CB -2.900 27.405 30.300 0.010 0.000 1.065 205 R HN 0.375 nan 8.270 nan 0.000 0.452 206 V N 2.583 122.476 119.914 -0.035 0.000 2.304 206 V HA 0.094 4.214 4.120 0.000 0.000 0.269 206 V C 0.771 176.804 176.094 -0.103 0.000 1.036 206 V CA -0.614 61.586 62.300 -0.166 0.000 0.840 206 V CB 1.312 32.854 31.823 -0.469 0.000 1.036 206 V HN 0.268 nan 8.190 nan 0.000 0.466 207 N N 4.365 123.027 118.700 -0.063 0.000 3.167 207 N HA 0.076 4.817 4.740 0.000 0.000 0.318 207 N C -0.467 175.037 175.510 -0.010 0.000 1.268 207 N CA 0.187 53.228 53.050 -0.014 0.000 1.197 207 N CB 0.627 39.109 38.487 -0.009 0.000 1.464 207 N HN 0.409 nan 8.380 nan 0.000 0.555 208 V N 0.544 120.459 119.914 0.003 0.000 2.443 208 V HA 0.243 4.363 4.120 0.000 0.000 0.293 208 V C 0.382 176.565 176.094 0.148 0.000 1.021 208 V CA -1.023 61.303 62.300 0.044 0.000 0.848 208 V CB 1.568 33.380 31.823 -0.018 0.000 0.998 208 V HN 0.343 nan 8.190 nan 0.000 0.424 209 S N 5.489 121.257 115.700 0.114 0.000 2.603 209 S HA 0.747 5.217 4.470 0.000 0.000 0.268 209 S C -0.454 174.229 174.600 0.139 0.000 1.317 209 S CA -0.507 57.763 58.200 0.117 0.000 1.012 209 S CB 1.117 64.362 63.200 0.075 0.000 0.926 209 S HN 0.533 nan 8.310 nan 0.000 0.539 210 I N 1.352 121.994 120.570 0.121 0.000 2.468 210 I HA 0.258 4.428 4.170 0.000 0.000 0.285 210 I C -0.677 175.465 176.117 0.041 0.000 1.039 210 I CA -0.378 60.986 61.300 0.106 0.000 1.074 210 I CB 2.246 40.349 38.000 0.172 0.000 1.228 210 I HN 0.603 nan 8.210 nan 0.000 0.436 211 T N 6.929 121.479 114.554 -0.007 0.000 2.756 211 T HA 0.421 4.771 4.350 0.000 0.000 0.290 211 T C -0.486 174.160 174.700 -0.090 0.000 0.985 211 T CA -0.326 61.747 62.100 -0.045 0.000 0.955 211 T CB 1.126 69.966 68.868 -0.047 0.000 0.930 211 T HN 0.208 nan 8.240 nan 0.000 0.451 212 L N 4.690 125.853 121.223 -0.100 0.000 2.257 212 L HA 0.474 4.814 4.340 0.000 0.000 0.290 212 L C -0.638 176.125 176.870 -0.178 0.000 1.044 212 L CA -0.400 54.363 54.840 -0.127 0.000 0.810 212 L CB 0.042 42.044 42.059 -0.096 0.000 1.193 212 L HN 0.726 nan 8.230 nan 0.000 0.425 213 C N 5.020 124.231 119.300 -0.149 0.000 2.255 213 C HA 0.489 4.949 4.460 0.000 0.000 0.326 213 C C 0.220 175.140 174.990 -0.115 0.000 1.258 213 C CA -1.110 57.818 59.018 -0.149 0.000 1.676 213 C CB 0.218 27.898 27.740 -0.101 0.000 2.314 213 C HN 0.531 nan 8.230 nan 0.000 0.509 214 V N 6.102 125.927 119.914 -0.149 0.000 2.288 214 V HA 0.292 4.412 4.120 0.000 0.000 0.266 214 V C 0.065 176.203 176.094 0.074 0.000 1.048 214 V CA 0.033 62.311 62.300 -0.037 0.000 0.842 214 V CB 0.066 31.882 31.823 -0.012 0.000 1.064 214 V HN 0.707 nan 8.190 nan 0.000 0.472 215 L N 3.848 125.122 121.223 0.085 0.000 2.309 215 L HA 0.729 5.069 4.340 0.000 0.000 0.282 215 L C 1.142 178.078 176.870 0.110 0.000 1.036 215 L CA -0.273 54.648 54.840 0.134 0.000 0.806 215 L CB 1.354 43.489 42.059 0.127 0.000 1.220 215 L HN 0.634 nan 8.230 nan 0.000 0.429 216 G N 1.600 110.458 108.800 0.096 0.000 2.494 216 G HA2 0.340 4.300 3.960 0.000 0.000 0.270 216 G HA3 0.340 4.300 3.960 0.000 0.000 0.270 216 G C -0.601 174.320 174.900 0.036 0.000 1.423 216 G CA -0.716 44.418 45.100 0.056 0.000 1.055 216 G HN 0.422 nan 8.290 nan 0.000 0.536 217 L N 0.360 121.588 121.223 0.008 0.000 2.513 217 L HA 0.281 4.621 4.340 0.000 0.000 0.272 217 L C -0.373 176.508 176.870 0.020 0.000 1.187 217 L CA -0.036 54.801 54.840 -0.005 0.000 0.895 217 L CB 0.078 42.126 42.059 -0.019 0.000 1.147 217 L HN 0.133 nan 8.230 nan 0.000 0.483 218 I N 4.443 125.032 120.570 0.032 0.000 2.474 218 I HA 0.221 4.391 4.170 0.000 0.000 0.294 218 I C 0.161 176.297 176.117 0.033 0.000 1.005 218 I CA -0.735 60.602 61.300 0.061 0.000 1.113 218 I CB 1.488 39.543 38.000 0.091 0.000 1.289 218 I HN 0.633 nan 8.210 nan 0.000 0.436 219 D N 2.643 123.066 120.400 0.039 0.000 2.826 219 D HA -0.052 4.588 4.640 0.000 0.000 0.247 219 D C 0.591 176.900 176.300 0.015 0.000 1.238 219 D CA -0.232 53.781 54.000 0.022 0.000 0.894 219 D CB -0.708 40.108 40.800 0.027 0.000 1.100 219 D HN 0.581 nan 8.370 nan 0.000 0.453 220 T N -3.730 110.829 114.554 0.009 0.000 2.899 220 T HA 0.132 4.482 4.350 0.000 0.000 0.295 220 T C 1.115 175.810 174.700 -0.007 0.000 1.033 220 T CA -0.627 61.474 62.100 0.001 0.000 1.084 220 T CB 1.749 70.617 68.868 -0.001 0.000 0.979 220 T HN 0.103 nan 8.240 nan 0.000 0.532 221 E N 0.871 121.065 120.200 -0.009 0.000 2.058 221 E HA -0.150 4.200 4.350 0.000 0.000 0.194 221 E C 2.189 178.778 176.600 -0.018 0.000 0.997 221 E CA 1.603 57.996 56.400 -0.012 0.000 0.801 221 E CB -0.387 29.306 29.700 -0.012 0.000 0.746 221 E HN 0.772 nan 8.360 nan 0.000 0.450 222 T N 0.415 114.957 114.554 -0.020 0.000 2.684 222 T HA -0.199 4.151 4.350 0.000 0.000 0.267 222 T C 1.851 176.527 174.700 -0.040 0.000 1.036 222 T CA 1.509 63.593 62.100 -0.026 0.000 1.148 222 T CB -0.176 68.680 68.868 -0.019 0.000 0.863 222 T HN 0.277 nan 8.240 nan 0.000 0.436 223 A N 1.286 124.082 122.820 -0.040 0.000 1.898 223 A HA -0.009 4.311 4.320 0.000 0.000 0.216 223 A C 2.289 179.843 177.584 -0.051 0.000 1.181 223 A CA 1.280 53.283 52.037 -0.057 0.000 0.620 223 A CB -0.498 18.473 19.000 -0.050 0.000 0.819 223 A HN 0.342 nan 8.150 nan 0.000 0.442 224 M N -0.298 119.282 119.600 -0.034 0.000 2.202 224 M HA -0.110 4.370 4.480 0.000 0.000 0.262 224 M C 1.915 178.196 176.300 -0.032 0.000 1.063 224 M CA 1.555 56.838 55.300 -0.028 0.000 1.097 224 M CB -1.140 31.451 32.600 -0.015 0.000 1.382 224 M HN 0.402 nan 8.290 nan 0.000 0.413 225 K N -0.130 120.250 120.400 -0.032 0.000 2.062 225 K HA 0.010 4.330 4.320 0.000 0.000 0.205 225 K C 2.052 178.626 176.600 -0.044 0.000 1.051 225 K CA 1.294 57.562 56.287 -0.032 0.000 0.941 225 K CB -0.124 32.358 32.500 -0.029 0.000 0.719 225 K HN 0.279 nan 8.250 nan 0.000 0.440 226 A N 0.689 123.475 122.820 -0.057 0.000 1.972 226 A HA -0.108 4.212 4.320 0.000 0.000 0.219 226 A C 2.078 179.615 177.584 -0.078 0.000 1.169 226 A CA 1.718 53.712 52.037 -0.072 0.000 0.635 226 A CB -0.472 18.471 19.000 -0.096 0.000 0.810 226 A HN 0.246 nan 8.150 nan 0.000 0.446 227 V N -3.398 116.468 119.914 -0.080 0.000 3.608 227 V HA 0.207 4.327 4.120 0.000 0.000 0.269 227 V C 0.987 177.023 176.094 -0.096 0.000 1.245 227 V CA 0.425 62.668 62.300 -0.096 0.000 1.138 227 V CB -0.929 30.831 31.823 -0.104 0.000 0.841 227 V HN 0.276 nan 8.190 nan 0.000 0.451 228 S N 1.482 117.145 115.700 -0.061 0.000 2.673 228 S HA 0.352 4.822 4.470 0.000 0.000 0.308 228 S C 1.598 176.180 174.600 -0.030 0.000 1.246 228 S CA 1.206 59.385 58.200 -0.036 0.000 1.077 228 S CB -0.428 62.762 63.200 -0.017 0.000 0.814 228 S HN 1.921 nan 8.310 nan 0.000 0.503 229 G N 3.974 112.775 108.800 0.001 0.000 2.184 229 G HA2 -0.258 3.702 3.960 0.000 0.000 0.264 229 G HA3 -0.258 3.702 3.960 0.000 0.000 0.264 229 G C 0.605 175.503 174.900 -0.004 0.000 0.975 229 G CA 0.700 45.843 45.100 0.072 0.000 0.642 229 G HN 0.686 nan 8.290 nan 0.000 0.536 230 I N -0.740 119.717 120.570 -0.189 0.000 3.366 230 I HA 0.216 4.386 4.170 0.000 0.000 0.267 230 I C 0.669 176.517 176.117 -0.449 0.000 1.149 230 I CA 0.342 61.515 61.300 -0.211 0.000 1.436 230 I CB 0.451 38.382 38.000 -0.114 0.000 1.379 230 I HN 0.003 nan 8.210 nan 0.000 0.460 231 V N 0.950 120.578 119.914 -0.477 0.000 2.459 231 V HA 0.254 4.374 4.120 0.000 0.000 0.295 231 V C -1.023 174.755 176.094 -0.526 0.000 1.029 231 V CA -0.502 61.555 62.300 -0.405 0.000 0.874 231 V CB 0.990 32.716 31.823 -0.161 0.000 0.985 231 V HN 0.285 nan 8.190 nan 0.000 0.438 232 H N 4.730 123.807 119.070 0.012 0.000 2.317 232 H HA 0.611 5.167 4.556 0.000 0.000 0.231 232 H C -0.202 175.125 175.328 -0.003 0.000 1.442 232 H CA -0.340 55.709 56.048 0.002 0.000 1.336 232 H CB 0.301 30.063 29.762 0.001 0.000 1.533 232 H HN 0.634 nan 8.280 nan 0.000 0.522 233 M N -0.565 119.065 119.600 0.049 0.000 2.644 233 M HA 0.408 4.888 4.480 0.000 0.000 0.304 233 M C -0.432 175.872 176.300 0.007 0.000 1.215 233 M CA -1.470 53.845 55.300 0.025 0.000 0.871 233 M CB 1.940 34.550 32.600 0.017 0.000 1.740 233 M HN 0.041 nan 8.290 nan 0.000 0.464 234 Q N 1.734 121.527 119.800 -0.012 0.000 2.311 234 Q HA 0.536 4.876 4.340 0.000 0.000 0.272 234 Q C -1.116 174.871 176.000 -0.021 0.000 1.012 234 Q CA 0.227 56.018 55.803 -0.020 0.000 0.891 234 Q CB 0.994 29.708 28.738 -0.040 0.000 1.201 234 Q HN 0.759 nan 8.270 nan 0.000 0.391 235 A N 3.439 126.253 122.820 -0.010 0.000 2.306 235 A HA 0.772 5.093 4.320 0.000 0.000 0.314 235 A C -0.579 177.008 177.584 0.003 0.000 1.164 235 A CA -0.142 51.893 52.037 -0.003 0.000 0.822 235 A CB 0.876 19.879 19.000 0.004 0.000 1.130 235 A HN 0.918 nan 8.150 nan 0.000 0.496 236 A N 3.284 126.112 122.820 0.013 0.000 2.302 236 A HA 0.745 5.066 4.320 0.000 0.000 0.285 236 A C -2.516 175.145 177.584 0.129 0.000 1.105 236 A CA -1.793 50.271 52.037 0.045 0.000 0.816 236 A CB -0.002 18.968 19.000 -0.050 0.000 1.067 236 A HN 0.620 nan 8.150 nan 0.000 0.489 237 P HA 0.103 nan 4.420 nan 0.000 0.276 237 P C 0.180 177.563 177.300 0.139 0.000 1.243 237 P CA -0.198 62.979 63.100 0.129 0.000 0.768 237 P CB 0.829 32.598 31.700 0.115 0.000 0.856 238 K N 2.743 123.196 120.400 0.089 0.000 2.152 238 K HA -0.207 4.113 4.320 0.000 0.000 0.206 238 K C 0.980 177.609 176.600 0.048 0.000 1.048 238 K CA 1.519 57.840 56.287 0.057 0.000 0.933 238 K CB -0.339 32.181 32.500 0.032 0.000 0.721 238 K HN 0.177 nan 8.250 nan 0.000 0.447 239 E N 1.437 121.681 120.200 0.073 0.000 2.031 239 E HA -0.161 4.189 4.350 0.000 0.000 0.193 239 E C 1.929 178.634 176.600 0.175 0.000 0.994 239 E CA 1.691 58.171 56.400 0.134 0.000 0.800 239 E CB -0.082 29.687 29.700 0.115 0.000 0.752 239 E HN 0.404 nan 8.360 nan 0.000 0.447 240 E N -0.227 120.010 120.200 0.062 0.000 2.152 240 E HA -0.104 4.246 4.350 0.000 0.000 0.192 240 E C 2.011 178.389 176.600 -0.371 0.000 0.983 240 E CA 0.736 57.097 56.400 -0.066 0.000 0.818 240 E CB -0.488 29.236 29.700 0.040 0.000 0.758 240 E HN 0.306 nan 8.360 nan 0.000 0.467 241 C N 0.573 119.624 119.300 -0.414 0.000 2.413 241 C HA -0.096 4.364 4.460 0.000 0.000 0.276 241 C C 2.769 177.522 174.990 -0.396 0.000 1.236 241 C CA 1.340 59.924 59.018 -0.724 0.000 1.735 241 C CB -1.068 26.559 27.740 -0.190 0.000 2.031 241 C HN 0.487 nan 8.230 nan 0.000 0.474 242 A N 0.026 122.748 122.820 -0.165 0.000 1.917 242 A HA -0.158 4.162 4.320 0.000 0.000 0.219 242 A C 2.100 179.576 177.584 -0.180 0.000 1.182 242 A CA 2.058 54.055 52.037 -0.067 0.000 0.633 242 A CB -0.856 18.215 19.000 0.117 0.000 0.819 242 A HN 0.665 nan 8.150 nan 0.000 0.448 243 L N -0.397 120.612 121.223 -0.358 0.000 2.056 243 L HA -0.095 4.245 4.340 0.000 0.000 0.207 243 L C 2.145 178.721 176.870 -0.489 0.000 1.078 243 L CA 2.083 56.553 54.840 -0.616 0.000 0.749 243 L CB -0.537 41.085 42.059 -0.730 0.000 0.901 243 L HN 0.329 nan 8.230 nan 0.000 0.433 244 E N -0.221 119.718 120.200 -0.435 0.000 2.150 244 E HA -0.166 4.184 4.350 0.000 0.000 0.193 244 E C 2.313 178.739 176.600 -0.290 0.000 0.985 244 E CA 1.352 57.534 56.400 -0.365 0.000 0.814 244 E CB -0.235 29.225 29.700 -0.400 0.000 0.752 244 E HN 0.578 nan 8.360 nan 0.000 0.466 245 I N 0.662 121.071 120.570 -0.270 0.000 2.163 245 I HA -0.257 3.913 4.170 0.000 0.000 0.240 245 I C 2.403 178.414 176.117 -0.177 0.000 1.081 245 I CA 0.896 62.086 61.300 -0.185 0.000 1.353 245 I CB -0.254 37.663 38.000 -0.139 0.000 1.054 245 I HN 0.018 nan 8.210 nan 0.000 0.407 246 I N 0.662 121.106 120.570 -0.209 0.000 2.163 246 I HA -0.340 3.830 4.170 0.000 0.000 0.243 246 I C 2.549 178.529 176.117 -0.228 0.000 1.085 246 I CA 1.569 62.763 61.300 -0.178 0.000 1.347 246 I CB -0.445 37.452 38.000 -0.172 0.000 1.044 246 I HN 0.165 nan 8.210 nan 0.000 0.408 247 K N 0.634 120.750 120.400 -0.473 0.000 2.044 247 K HA -0.199 4.121 4.320 0.000 0.000 0.210 247 K C 2.179 178.691 176.600 -0.148 0.000 1.049 247 K CA 1.757 57.722 56.287 -0.535 0.000 0.927 247 K CB -0.705 31.430 32.500 -0.609 0.000 0.713 247 K HN 0.510 nan 8.250 nan 0.000 0.443 248 G N 0.768 109.487 108.800 -0.136 0.000 2.446 248 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 248 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 248 G C 1.607 176.491 174.900 -0.027 0.000 1.168 248 G CA 1.103 46.163 45.100 -0.067 0.000 0.771 248 G HN 0.439 nan 8.290 nan 0.000 0.551 249 G N 1.052 109.832 108.800 -0.033 0.000 2.418 249 G HA2 0.050 4.011 3.960 0.000 0.000 0.217 249 G HA3 0.050 4.011 3.960 0.000 0.000 0.217 249 G C 2.073 176.999 174.900 0.043 0.000 1.158 249 G CA 1.551 46.651 45.100 0.001 0.000 0.771 249 G HN 0.663 nan 8.290 nan 0.000 0.545 250 A N 0.495 123.363 122.820 0.080 0.000 1.908 250 A HA 0.108 4.428 4.320 0.000 0.000 0.218 250 A C 2.255 179.918 177.584 0.133 0.000 1.181 250 A CA 1.137 53.269 52.037 0.157 0.000 0.627 250 A CB -0.327 18.896 19.000 0.372 0.000 0.818 250 A HN 0.358 nan 8.150 nan 0.000 0.445 251 L N -1.806 119.490 121.223 0.123 0.000 2.591 251 L HA 0.108 4.448 4.340 0.000 0.000 0.228 251 L C 0.451 177.358 176.870 0.060 0.000 1.133 251 L CA 0.062 54.958 54.840 0.094 0.000 0.880 251 L CB -0.166 41.951 42.059 0.096 0.000 1.033 251 L HN 0.418 nan 8.230 nan 0.000 0.450 252 R N -0.092 120.439 120.500 0.051 0.000 3.651 252 R HA -0.180 4.160 4.340 0.000 0.000 0.292 252 R C -0.201 176.121 176.300 0.037 0.000 1.161 252 R CA 0.360 56.486 56.100 0.043 0.000 0.787 252 R CB -2.112 28.216 30.300 0.047 0.000 1.249 252 R HN 0.513 nan 8.270 nan 0.000 0.476 253 Q N 0.523 120.338 119.800 0.025 0.000 2.293 253 Q HA 0.112 4.452 4.340 0.000 0.000 0.251 253 Q C 0.893 176.896 176.000 0.005 0.000 0.930 253 Q CA -0.286 55.528 55.803 0.019 0.000 0.893 253 Q CB 0.844 29.588 28.738 0.010 0.000 1.215 253 Q HN 0.229 nan 8.270 nan 0.000 0.425 254 E N 1.385 121.593 120.200 0.012 0.000 2.106 254 E HA -0.117 4.233 4.350 0.000 0.000 0.192 254 E C -0.290 176.285 176.600 -0.042 0.000 0.984 254 E CA 0.997 57.400 56.400 0.006 0.000 0.806 254 E CB 0.328 30.045 29.700 0.028 0.000 0.750 254 E HN 0.523 nan 8.360 nan 0.000 0.458 255 E N 0.334 120.488 120.200 -0.076 0.000 2.314 255 E HA 0.419 4.769 4.350 0.000 0.000 0.272 255 E C -1.355 175.058 176.600 -0.312 0.000 0.884 255 E CA -0.467 55.791 56.400 -0.237 0.000 0.753 255 E CB 3.106 32.641 29.700 -0.275 0.000 1.213 255 E HN -0.175 nan 8.360 nan 0.000 0.432 256 V N 2.744 122.401 119.914 -0.428 0.000 2.540 256 V HA 0.378 4.498 4.120 0.000 0.000 0.302 256 V C -1.388 174.436 176.094 -0.449 0.000 1.035 256 V CA -0.704 61.424 62.300 -0.286 0.000 0.873 256 V CB 1.100 32.834 31.823 -0.147 0.000 0.992 256 V HN 0.580 nan 8.190 nan 0.000 0.428 257 Y N 4.160 124.500 120.300 0.067 0.000 2.328 257 Y HA 0.584 5.134 4.550 0.000 0.000 0.336 257 Y C -0.742 175.252 175.900 0.155 0.000 0.960 257 Y CA -0.556 57.594 58.100 0.083 0.000 1.134 257 Y CB 1.783 40.276 38.460 0.055 0.000 1.166 257 Y HN 0.653 nan 8.280 nan 0.000 0.464 258 Y N 3.291 123.662 120.300 0.119 0.000 2.322 258 Y HA 0.515 5.065 4.550 0.000 0.000 0.324 258 Y C -1.526 174.417 175.900 0.073 0.000 1.027 258 Y CA -0.765 57.380 58.100 0.074 0.000 1.179 258 Y CB 1.262 39.735 38.460 0.023 0.000 1.136 258 Y HN 0.740 nan 8.280 nan 0.000 0.449 259 D N 1.646 121.790 120.400 -0.428 0.000 2.623 259 D HA 0.316 4.956 4.640 0.000 0.000 0.241 259 D C -0.069 176.025 176.300 -0.343 0.000 1.241 259 D CA -0.367 53.444 54.000 -0.314 0.000 0.788 259 D CB 2.275 43.029 40.800 -0.076 0.000 1.413 259 D HN 0.349 nan 8.370 nan 0.000 0.429 260 S N -0.113 115.444 115.700 -0.238 0.000 2.399 260 S HA -0.027 4.443 4.470 0.000 0.000 0.231 260 S C 0.925 175.444 174.600 -0.136 0.000 1.022 260 S CA 0.593 58.688 58.200 -0.175 0.000 0.983 260 S CB -0.129 63.000 63.200 -0.119 0.000 0.803 260 S HN 0.417 nan 8.310 nan 0.000 0.480 261 S N 0.447 116.082 115.700 -0.109 0.000 2.537 261 S HA 0.322 4.792 4.470 0.000 0.000 0.275 261 S C 0.851 175.426 174.600 -0.041 0.000 1.272 261 S CA -0.752 57.379 58.200 -0.115 0.000 1.050 261 S CB 1.079 64.215 63.200 -0.106 0.000 0.961 261 S HN 0.376 nan 8.310 nan 0.000 0.496 262 R N 3.395 123.874 120.500 -0.036 0.000 2.189 262 R HA 0.007 4.347 4.340 0.000 0.000 0.223 262 R C 0.795 177.298 176.300 0.339 0.000 1.092 262 R CA 1.456 57.629 56.100 0.122 0.000 0.989 262 R CB -0.156 30.239 30.300 0.158 0.000 0.876 262 R HN 0.764 nan 8.270 nan 0.000 0.457 263 W N 0.139 121.424 121.300 -0.026 0.000 2.467 263 W HA 0.091 4.751 4.660 0.000 0.000 0.275 263 W C 1.910 178.409 176.519 -0.034 0.000 1.239 263 W CA 0.768 58.097 57.345 -0.027 0.000 1.266 263 W CB -1.043 28.406 29.460 -0.019 0.000 1.112 263 W HN 0.043 nan 8.180 nan 0.000 0.576 264 T N -0.019 114.643 114.554 0.181 0.000 2.701 264 T HA -0.207 4.143 4.350 0.000 0.000 0.263 264 T C 1.997 176.713 174.700 0.026 0.000 1.040 264 T CA 2.817 64.969 62.100 0.085 0.000 1.147 264 T CB -0.775 68.131 68.868 0.063 0.000 0.865 264 T HN 0.252 nan 8.240 nan 0.000 0.426 265 T N 0.859 115.433 114.554 0.033 0.000 2.849 265 T HA -0.068 4.282 4.350 0.000 0.000 0.270 265 T C 1.846 176.524 174.700 -0.038 0.000 1.066 265 T CA 0.807 62.902 62.100 -0.009 0.000 1.130 265 T CB -0.397 68.488 68.868 0.029 0.000 0.864 265 T HN 0.065 nan 8.240 nan 0.000 0.481 266 L N -0.084 121.143 121.223 0.006 0.000 2.162 266 L HA 0.426 4.766 4.340 0.000 0.000 0.205 266 L C 2.356 179.186 176.870 -0.065 0.000 1.086 266 L CA 1.278 56.102 54.840 -0.026 0.000 0.778 266 L CB -0.410 41.637 42.059 -0.019 0.000 0.928 266 L HN 0.350 nan 8.230 nan 0.000 0.446 267 L N -2.283 118.907 121.223 -0.055 0.000 2.556 267 L HA 0.059 4.399 4.340 0.000 0.000 0.226 267 L C 2.118 178.933 176.870 -0.092 0.000 1.089 267 L CA -0.102 54.698 54.840 -0.067 0.000 0.864 267 L CB 0.014 42.051 42.059 -0.038 0.000 1.067 267 L HN 0.110 nan 8.230 nan 0.000 0.477 268 I N 0.494 120.981 120.570 -0.138 0.000 2.286 268 I HA -0.150 4.020 4.170 0.000 0.000 0.248 268 I C 1.547 177.498 176.117 -0.277 0.000 1.115 268 I CA 1.021 62.205 61.300 -0.192 0.000 1.392 268 I CB -0.105 37.764 38.000 -0.219 0.000 1.065 268 I HN 0.079 nan 8.210 nan 0.000 0.418 269 R N 0.848 121.125 120.500 -0.372 0.000 2.694 269 R HA 0.071 4.411 4.340 0.000 0.000 0.268 269 R C 0.297 176.532 176.300 -0.108 0.000 1.061 269 R CA 0.242 56.177 56.100 -0.274 0.000 1.133 269 R CB -0.014 30.142 30.300 -0.240 0.000 1.020 269 R HN 0.276 nan 8.270 nan 0.000 0.475 270 N N 2.828 121.505 118.700 -0.040 0.000 2.844 270 N HA 0.157 4.897 4.740 0.000 0.000 0.268 270 N C -1.822 173.685 175.510 -0.005 0.000 1.574 270 N CA -1.566 51.475 53.050 -0.015 0.000 0.838 270 N CB 0.867 39.359 38.487 0.008 0.000 1.177 270 N HN 0.375 nan 8.380 nan 0.000 0.495 271 P HA -0.132 nan 4.420 nan 0.000 0.218 271 P C 1.079 178.368 177.300 -0.018 0.000 1.146 271 P CA 0.968 64.060 63.100 -0.014 0.000 0.813 271 P CB 0.225 31.912 31.700 -0.021 0.000 0.778 272 C N -0.209 119.079 119.300 -0.020 0.000 2.435 272 C HA -0.034 4.426 4.460 0.000 0.000 0.279 272 C C 3.086 178.059 174.990 -0.029 0.000 1.321 272 C CA 0.713 59.715 59.018 -0.027 0.000 1.752 272 C CB -1.670 26.058 27.740 -0.020 0.000 1.959 272 C HN 0.307 nan 8.230 nan 0.000 0.500 273 R N 1.393 121.889 120.500 -0.007 0.000 2.066 273 R HA -0.116 4.224 4.340 0.000 0.000 0.232 273 R C 2.134 178.430 176.300 -0.007 0.000 1.131 273 R CA 1.434 57.538 56.100 0.006 0.000 0.955 273 R CB -0.186 30.133 30.300 0.032 0.000 0.851 273 R HN 0.354 nan 8.270 nan 0.000 0.432 274 K N 0.716 121.115 120.400 -0.002 0.000 2.063 274 K HA -0.152 4.169 4.320 0.000 0.000 0.208 274 K C 2.185 178.763 176.600 -0.036 0.000 1.048 274 K CA 1.505 57.790 56.287 -0.004 0.000 0.928 274 K CB -0.447 32.057 32.500 0.007 0.000 0.713 274 K HN 0.347 nan 8.250 nan 0.000 0.442 275 I N 1.251 121.789 120.570 -0.054 0.000 2.142 275 I HA -0.274 3.896 4.170 0.000 0.000 0.240 275 I C 2.532 178.554 176.117 -0.158 0.000 1.078 275 I CA 1.023 62.272 61.300 -0.084 0.000 1.343 275 I CB -0.308 37.648 38.000 -0.073 0.000 1.046 275 I HN 0.039 nan 8.210 nan 0.000 0.405 276 L N 0.369 121.469 121.223 -0.205 0.000 2.012 276 L HA -0.269 4.071 4.340 0.000 0.000 0.210 276 L C 2.620 179.188 176.870 -0.504 0.000 1.073 276 L CA 1.729 56.297 54.840 -0.454 0.000 0.748 276 L CB -0.549 41.297 42.059 -0.354 0.000 0.891 276 L HN 0.322 nan 8.230 nan 0.000 0.431 277 E N -0.413 119.691 120.200 -0.160 0.000 2.085 277 E HA -0.311 4.039 4.350 0.000 0.000 0.194 277 E C 1.989 178.590 176.600 0.002 0.000 0.994 277 E CA 1.595 58.007 56.400 0.020 0.000 0.801 277 E CB -0.025 29.714 29.700 0.064 0.000 0.743 277 E HN 0.446 nan 8.360 nan 0.000 0.453 278 E N 0.971 121.137 120.200 -0.056 0.000 2.072 278 E HA -0.158 4.192 4.350 0.000 0.000 0.191 278 E C 2.055 178.603 176.600 -0.086 0.000 0.985 278 E CA 0.730 57.099 56.400 -0.051 0.000 0.801 278 E CB -0.062 29.610 29.700 -0.045 0.000 0.750 278 E HN 0.164 nan 8.360 nan 0.000 0.452 279 L N -0.254 120.876 121.223 -0.155 0.000 2.012 279 L HA -0.203 4.137 4.340 0.000 0.000 0.210 279 L C 2.306 179.141 176.870 -0.060 0.000 1.073 279 L CA 1.516 56.264 54.840 -0.153 0.000 0.748 279 L CB -0.629 41.285 42.059 -0.241 0.000 0.891 279 L HN 0.317 nan 8.230 nan 0.000 0.431 280 Y N -0.096 120.200 120.300 -0.007 0.000 2.421 280 Y HA -0.216 4.334 4.550 0.000 0.000 0.292 280 Y C 2.959 178.771 175.900 -0.146 0.000 1.136 280 Y CA 0.485 58.596 58.100 0.018 0.000 1.255 280 Y CB -0.319 38.222 38.460 0.135 0.000 0.991 280 Y HN 0.343 nan 8.280 nan 0.000 0.552 281 S N -0.700 114.945 115.700 -0.092 0.000 2.442 281 S HA -0.188 4.282 4.470 0.000 0.000 0.236 281 S C 1.823 176.022 174.600 -0.669 0.000 1.007 281 S CA 1.414 59.295 58.200 -0.531 0.000 0.965 281 S CB -1.032 62.063 63.200 -0.175 0.000 0.773 281 S HN 0.564 nan 8.310 nan 0.000 0.504 282 T N -1.601 112.755 114.554 -0.329 0.000 3.081 282 T HA 0.200 4.550 4.350 0.000 0.000 0.255 282 T C 1.387 175.973 174.700 -0.189 0.000 1.113 282 T CA 0.600 62.568 62.100 -0.220 0.000 1.082 282 T CB -0.357 68.447 68.868 -0.106 0.000 0.939 282 T HN 0.315 nan 8.240 nan 0.000 0.506 283 S N 1.162 116.743 115.700 -0.197 0.000 2.634 283 S HA 0.317 4.787 4.470 0.000 0.000 0.221 283 S C -0.488 174.142 174.600 0.049 0.000 0.952 283 S CA -0.869 57.308 58.200 -0.039 0.000 0.930 283 S CB -0.549 62.688 63.200 0.063 0.000 0.780 283 S HN 0.873 nan 8.310 nan 0.000 0.498 284 Y N -0.623 119.692 120.300 0.025 0.000 2.513 284 Y HA 0.683 5.233 4.550 0.000 0.000 0.340 284 Y C -0.982 174.925 175.900 0.012 0.000 1.055 284 Y CA -1.677 56.430 58.100 0.012 0.000 1.020 284 Y CB 0.688 39.151 38.460 0.005 0.000 1.301 284 Y HN -0.047 nan 8.280 nan 0.000 0.453 285 N N 3.273 122.098 118.700 0.210 0.000 2.446 285 N HA 0.355 5.095 4.740 0.000 0.000 0.265 285 N C -0.513 175.078 175.510 0.136 0.000 0.975 285 N CA -0.645 52.484 53.050 0.131 0.000 0.928 285 N CB 1.649 40.179 38.487 0.071 0.000 1.160 285 N HN 0.969 nan 8.380 nan 0.000 0.495 286 M N 1.220 120.902 119.600 0.137 0.000 2.414 286 M HA 0.156 4.636 4.480 0.000 0.000 0.251 286 M C -0.570 175.765 176.300 0.057 0.000 1.116 286 M CA -0.200 55.157 55.300 0.094 0.000 1.056 286 M CB 0.374 33.041 32.600 0.113 0.000 1.388 286 M HN 0.512 nan 8.290 nan 0.000 0.487 287 D N 3.180 123.611 120.400 0.052 0.000 2.359 287 D HA 0.089 4.729 4.640 0.000 0.000 0.273 287 D C 0.154 176.471 176.300 0.028 0.000 1.362 287 D CA 0.331 54.353 54.000 0.036 0.000 1.010 287 D CB -0.037 40.781 40.800 0.030 0.000 1.090 287 D HN 0.395 nan 8.370 nan 0.000 0.521 288 R N 0.000 120.514 120.500 0.024 0.000 2.786 288 R HA 0.000 4.340 4.340 0.000 0.000 0.208 288 R CA 0.000 56.110 56.100 0.017 0.000 0.921 288 R CB 0.000 30.310 30.300 0.017 0.000 0.687 288 R HN 0.000 nan 8.270 nan 0.000 0.535