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 1ds8_1_R DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VPGGTLVGGN LFDFWVGPFY VGFFGVATFF FAALGIILIA DATA SEQUENCE WSAVLQGTWN PQLISVYPPA LEYGLGGAPL AKGGLWQIIT ICATGAFVSW DATA SEQUENCE ALREVEICRK LGIGYHIPFA FAFAILAYLT LVLFRPVMMG AWGYAFPYGI DATA SEQUENCE WTHLDWVSNT GYTYGNFHYN PAHMIAISFF FTNALALALH GALVLSAANP DATA SEQUENCE EKGKEMRTPD HEDTFFRDLV GYSIGTLGIH RLGLLLSLSA VFFSALCMII DATA SEQUENCE TGTIWFDQWV DWWQWWVKLP WWANIPGGIN G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.532 177.584 -0.086 0.000 1.274 1 A CA 0.000 52.013 52.037 -0.041 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 2 L N 1.328 122.480 121.223 -0.118 0.000 2.341 2 L HA 0.672 5.014 4.340 0.003 0.000 0.267 2 L C 0.159 176.900 176.870 -0.215 0.000 1.009 2 L CA -0.413 54.320 54.840 -0.178 0.000 0.819 2 L CB 1.498 43.446 42.059 -0.185 0.000 1.323 2 L HN 0.734 nan 8.230 nan 0.000 0.425 3 L N 0.630 121.657 121.223 -0.327 0.000 2.467 3 L HA 0.136 4.478 4.340 0.003 0.000 0.270 3 L C 1.330 177.933 176.870 -0.446 0.000 1.205 3 L CA -0.121 54.432 54.840 -0.477 0.000 0.828 3 L CB 0.683 42.218 42.059 -0.874 0.000 1.101 3 L HN 0.892 nan 8.230 nan 0.000 0.479 4 S N 0.617 116.115 115.700 -0.336 0.000 2.571 4 S HA -0.153 4.319 4.470 0.003 0.000 0.245 4 S C 0.648 175.234 174.600 -0.024 0.000 0.976 4 S CA 0.675 58.792 58.200 -0.138 0.000 0.954 4 S CB -0.627 62.555 63.200 -0.030 0.000 0.756 4 S HN 0.678 nan 8.310 nan 0.000 0.535 5 F N -1.180 118.784 119.950 0.023 0.000 2.880 5 F HA 0.578 5.107 4.527 0.003 0.000 0.328 5 F C 1.120 177.008 175.800 0.146 0.000 1.146 5 F CA -1.192 56.846 58.000 0.064 0.000 1.135 5 F CB -0.175 38.875 39.000 0.083 0.000 1.151 5 F HN 0.174 nan 8.300 nan 0.000 0.523 6 E N 1.116 121.310 120.200 -0.010 0.000 2.112 6 E HA -0.094 4.258 4.350 0.003 0.000 0.190 6 E C 2.169 178.831 176.600 0.102 0.000 0.979 6 E CA 0.389 56.843 56.400 0.090 0.000 0.814 6 E CB 0.006 29.593 29.700 -0.188 0.000 0.762 6 E HN 0.226 nan 8.360 nan 0.000 0.460 7 R N 1.307 121.796 120.500 -0.017 0.000 2.162 7 R HA -0.244 4.097 4.340 0.003 0.000 0.245 7 R C 2.338 178.602 176.300 -0.061 0.000 1.129 7 R CA 2.439 58.502 56.100 -0.062 0.000 0.940 7 R CB -0.539 29.728 30.300 -0.056 0.000 0.875 7 R HN 0.294 nan 8.270 nan 0.000 0.437 8 K N -1.152 119.188 120.400 -0.100 0.000 2.360 8 K HA -0.177 4.145 4.320 0.003 0.000 0.201 8 K C 1.521 177.962 176.600 -0.265 0.000 1.046 8 K CA 1.780 57.938 56.287 -0.216 0.000 0.940 8 K CB -0.281 32.019 32.500 -0.335 0.000 0.748 8 K HN 0.297 nan 8.250 nan 0.000 0.465 9 Y N 1.069 121.364 120.300 -0.009 0.000 2.503 9 Y HA 0.180 4.732 4.550 0.002 0.000 0.277 9 Y C 0.797 176.696 175.900 -0.001 0.000 1.102 9 Y CA -0.277 57.827 58.100 0.007 0.000 1.261 9 Y CB 0.338 38.812 38.460 0.024 0.000 1.096 9 Y HN -0.141 nan 8.280 nan 0.000 0.546 10 R N 1.673 122.183 120.500 0.018 0.000 4.045 10 R HA 0.111 4.453 4.340 0.003 0.000 0.174 10 R C -0.591 175.773 176.300 0.108 0.000 1.805 10 R CA 0.085 56.078 56.100 -0.180 0.000 1.368 10 R CB -0.911 29.031 30.300 -0.597 0.000 1.362 10 R HN 0.057 nan 8.270 nan 0.000 0.777 11 V N 3.246 123.308 119.914 0.246 0.000 2.834 11 V HA 0.352 4.474 4.120 0.003 0.000 0.313 11 V C -1.720 174.542 176.094 0.281 0.000 1.060 11 V CA -2.100 60.327 62.300 0.213 0.000 0.989 11 V CB 2.287 34.189 31.823 0.132 0.000 1.041 11 V HN 0.376 nan 8.190 nan 0.000 0.459 12 P HA 0.482 nan 4.420 nan 0.000 0.277 12 P C -0.139 177.238 177.300 0.129 0.000 1.240 12 P CA 0.432 63.640 63.100 0.181 0.000 0.798 12 P CB 1.208 32.994 31.700 0.144 0.000 0.979 13 G N -0.378 108.488 108.800 0.110 0.000 2.629 13 G HA2 0.346 4.308 3.960 0.003 0.000 0.686 13 G HA3 0.346 4.308 3.960 0.003 0.000 0.686 13 G C 0.190 175.134 174.900 0.073 0.000 1.232 13 G CA 0.234 45.386 45.100 0.086 0.000 0.803 13 G HN 1.020 nan 8.290 nan 0.000 0.638 14 G N -1.565 107.280 108.800 0.075 0.000 2.231 14 G HA2 0.242 4.204 3.960 0.003 0.000 0.206 14 G HA3 0.242 4.204 3.960 0.003 0.000 0.206 14 G C 1.143 176.103 174.900 0.101 0.000 0.996 14 G CA 1.166 46.309 45.100 0.073 0.000 0.645 14 G HN 2.798 nan 8.290 nan 0.000 0.498 15 T N -0.469 114.158 114.554 0.121 0.000 2.856 15 T HA 0.623 4.975 4.350 0.003 0.000 0.306 15 T C 1.476 176.269 174.700 0.154 0.000 1.062 15 T CA 0.284 62.486 62.100 0.170 0.000 1.083 15 T CB 1.498 70.468 68.868 0.170 0.000 0.984 15 T HN 0.347 nan 8.240 nan 0.000 0.542 16 L N 0.961 122.309 121.223 0.208 0.000 2.609 16 L HA 0.380 4.721 4.340 0.003 0.000 0.230 16 L C -0.173 176.762 176.870 0.107 0.000 1.087 16 L CA -0.173 54.779 54.840 0.188 0.000 0.874 16 L CB 0.623 42.867 42.059 0.307 0.000 1.114 16 L HN 0.461 nan 8.230 nan 0.000 0.488 17 V N -0.960 118.985 119.914 0.052 0.000 2.932 17 V HA 0.575 4.697 4.120 0.003 0.000 0.307 17 V C 0.642 176.710 176.094 -0.044 0.000 1.147 17 V CA -0.261 61.951 62.300 -0.147 0.000 0.951 17 V CB 1.584 33.041 31.823 -0.610 0.000 1.031 17 V HN 0.225 nan 8.190 nan 0.000 0.426 18 G N 2.480 111.240 108.800 -0.066 0.000 2.148 18 G HA2 0.020 3.981 3.960 0.003 0.000 0.254 18 G HA3 0.020 3.981 3.960 0.003 0.000 0.254 18 G C 1.250 176.144 174.900 -0.009 0.000 0.981 18 G CA 0.995 46.103 45.100 0.014 0.000 0.670 18 G HN 2.371 nan 8.290 nan 0.000 0.528 19 G N 1.165 109.970 108.800 0.008 0.000 2.665 19 G HA2 -0.363 3.598 3.960 0.003 0.000 0.326 19 G HA3 -0.363 3.598 3.960 0.003 0.000 0.326 19 G C 1.116 176.034 174.900 0.030 0.000 1.231 19 G CA 1.484 46.592 45.100 0.014 0.000 0.992 19 G HN 1.928 nan 8.290 nan 0.000 0.549 20 N N 1.597 120.300 118.700 0.005 0.000 2.280 20 N HA 0.172 4.913 4.740 0.003 0.000 0.192 20 N C 2.259 177.760 175.510 -0.014 0.000 1.109 20 N CA 0.913 53.980 53.050 0.028 0.000 0.855 20 N CB -0.021 38.489 38.487 0.037 0.000 0.974 20 N HN 0.628 nan 8.380 nan 0.000 0.482 21 L N -0.339 120.796 121.223 -0.146 0.000 1.997 21 L HA -0.156 4.186 4.340 0.003 0.000 0.216 21 L C 1.049 177.682 176.870 -0.395 0.000 1.074 21 L CA 1.762 56.360 54.840 -0.404 0.000 0.763 21 L CB -0.470 41.126 42.059 -0.771 0.000 0.890 21 L HN 0.065 nan 8.230 nan 0.000 0.434 22 F N -1.765 118.219 119.950 0.057 0.000 2.653 22 F HA 0.123 4.652 4.527 0.002 0.000 0.304 22 F C 0.765 176.249 175.800 -0.526 0.000 1.092 22 F CA -0.800 57.093 58.000 -0.179 0.000 1.279 22 F CB -0.295 38.540 39.000 -0.275 0.000 1.044 22 F HN -0.090 nan 8.300 nan 0.000 0.564 23 D N 2.268 122.669 120.400 0.002 0.000 2.598 23 D HA 0.105 4.747 4.640 0.003 0.000 0.231 23 D C -0.509 175.820 176.300 0.049 0.000 1.127 23 D CA 0.453 54.459 54.000 0.010 0.000 1.126 23 D CB -0.713 40.160 40.800 0.120 0.000 1.124 23 D HN 0.197 nan 8.370 nan 0.000 0.485 24 F N -1.078 118.725 119.950 -0.245 0.000 2.817 24 F HA 0.604 5.132 4.527 0.002 0.000 0.317 24 F C -1.123 174.494 175.800 -0.304 0.000 1.168 24 F CA -1.585 56.330 58.000 -0.142 0.000 0.911 24 F CB 0.797 39.829 39.000 0.054 0.000 1.337 24 F HN -0.171 nan 8.300 nan 0.000 0.464 25 W N 0.379 121.900 121.300 0.369 0.000 2.578 25 W HA 0.753 5.415 4.660 0.003 0.000 0.364 25 W C -1.286 175.420 176.519 0.312 0.000 1.144 25 W CA -1.203 56.300 57.345 0.264 0.000 1.242 25 W CB 2.016 31.622 29.460 0.244 0.000 1.382 25 W HN 0.352 nan 8.180 nan 0.000 0.625 26 V N 1.813 122.016 119.914 0.483 0.000 2.501 26 V HA 0.436 4.558 4.120 0.003 0.000 0.277 26 V C 0.585 176.905 176.094 0.378 0.000 1.004 26 V CA 0.193 62.707 62.300 0.357 0.000 0.862 26 V CB 0.553 32.530 31.823 0.257 0.000 1.035 26 V HN 0.979 nan 8.190 nan 0.000 0.448 27 G N 7.207 116.184 108.800 0.296 0.000 2.550 27 G HA2 -0.197 3.765 3.960 0.003 0.000 0.277 27 G HA3 -0.197 3.765 3.960 0.003 0.000 0.277 27 G C -0.914 174.128 174.900 0.237 0.000 1.190 27 G CA 0.436 45.682 45.100 0.243 0.000 0.971 27 G HN 0.551 nan 8.290 nan 0.000 0.559 28 P HA 0.173 nan 4.420 nan 0.000 0.224 28 P C 0.720 178.092 177.300 0.120 0.000 1.157 28 P CA 0.694 63.800 63.100 0.010 0.000 0.799 28 P CB 0.015 31.591 31.700 -0.207 0.000 0.809 29 F N 0.418 120.518 119.950 0.250 0.000 2.529 29 F HA 0.167 4.695 4.527 0.002 0.000 0.365 29 F C 1.232 177.213 175.800 0.303 0.000 1.102 29 F CA -0.396 57.750 58.000 0.243 0.000 1.271 29 F CB -0.302 38.788 39.000 0.150 0.000 1.120 29 F HN -0.074 nan 8.300 nan 0.000 0.579 30 Y N 2.741 123.173 120.300 0.220 0.000 2.335 30 Y HA 0.501 5.052 4.550 0.003 0.000 0.323 30 Y C 0.028 175.783 175.900 -0.243 0.000 1.224 30 Y CA -0.833 57.101 58.100 -0.277 0.000 1.241 30 Y CB 0.904 39.151 38.460 -0.354 0.000 1.235 30 Y HN 0.412 nan 8.280 nan 0.000 0.492 31 V N 2.608 121.643 119.914 -1.466 0.000 3.355 31 V HA 0.560 4.682 4.120 0.003 0.000 0.210 31 V C 0.821 176.212 176.094 -1.171 0.000 1.157 31 V CA 0.287 61.936 62.300 -1.084 0.000 1.336 31 V CB -0.961 30.237 31.823 -1.041 0.000 1.317 31 V HN 1.289 nan 8.190 nan 0.000 0.503 32 G N -0.455 107.657 108.800 -1.148 0.000 2.787 32 G HA2 -0.264 3.698 3.960 0.003 0.000 0.685 32 G HA3 -0.264 3.698 3.960 0.003 0.000 0.685 32 G C -0.015 174.651 174.900 -0.391 0.000 1.437 32 G CA 0.226 45.031 45.100 -0.491 0.000 0.872 32 G HN 0.647 nan 8.290 nan 0.000 0.566 33 F N 0.512 120.209 119.950 -0.421 0.000 2.154 33 F HA 0.040 4.569 4.527 0.003 0.000 0.301 33 F C 2.239 177.591 175.800 -0.746 0.000 1.087 33 F CA 2.580 60.055 58.000 -0.875 0.000 1.274 33 F CB -0.236 38.325 39.000 -0.732 0.000 1.009 33 F HN 0.323 nan 8.300 nan 0.000 0.485 34 F N 0.335 120.080 119.950 -0.342 0.000 2.661 34 F HA 0.183 4.712 4.527 0.003 0.000 0.298 34 F C 2.496 178.136 175.800 -0.266 0.000 1.137 34 F CA 0.718 58.524 58.000 -0.324 0.000 1.454 34 F CB -1.205 37.775 39.000 -0.033 0.000 1.103 34 F HN 0.045 nan 8.300 nan 0.000 0.577 35 G N 0.267 108.937 108.800 -0.217 0.000 2.394 35 G HA2 -0.156 3.805 3.960 0.003 0.000 0.215 35 G HA3 -0.156 3.805 3.960 0.003 0.000 0.215 35 G C 1.829 176.623 174.900 -0.177 0.000 1.165 35 G CA 1.186 46.172 45.100 -0.190 0.000 0.784 35 G HN 0.330 nan 8.290 nan 0.000 0.535 36 V N -1.004 118.671 119.914 -0.398 0.000 2.591 36 V HA 0.232 4.354 4.120 0.003 0.000 0.249 36 V C 2.870 178.810 176.094 -0.257 0.000 1.053 36 V CA 1.709 63.800 62.300 -0.347 0.000 1.068 36 V CB -0.732 30.756 31.823 -0.558 0.000 0.689 36 V HN 0.360 nan 8.190 nan 0.000 0.462 37 A N 0.848 123.391 122.820 -0.461 0.000 1.902 37 A HA -0.152 4.169 4.320 0.003 0.000 0.217 37 A C 2.345 180.002 177.584 0.122 0.000 1.181 37 A CA 2.671 54.525 52.037 -0.304 0.000 0.623 37 A CB -1.344 17.426 19.000 -0.382 0.000 0.818 37 A HN 0.571 nan 8.150 nan 0.000 0.443 38 T N -0.927 113.747 114.554 0.200 0.000 2.708 38 T HA -0.115 4.236 4.350 0.003 0.000 0.266 38 T C 1.613 176.453 174.700 0.234 0.000 1.037 38 T CA 1.521 63.817 62.100 0.326 0.000 1.146 38 T CB -0.394 68.710 68.868 0.392 0.000 0.865 38 T HN 0.473 nan 8.240 nan 0.000 0.435 39 F N 1.367 121.342 119.950 0.041 0.000 2.126 39 F HA -0.070 4.459 4.527 0.002 0.000 0.299 39 F C 1.823 177.609 175.800 -0.023 0.000 1.096 39 F CA 0.827 58.824 58.000 -0.006 0.000 1.255 39 F CB -0.534 38.440 39.000 -0.043 0.000 0.997 39 F HN 0.149 nan 8.300 nan 0.000 0.479 40 F N 0.273 120.275 119.950 0.087 0.000 2.026 40 F HA -0.222 4.307 4.527 0.003 0.000 0.296 40 F C 2.030 177.711 175.800 -0.198 0.000 1.133 40 F CA 1.853 59.787 58.000 -0.111 0.000 1.188 40 F CB -1.248 37.531 39.000 -0.368 0.000 0.968 40 F HN -0.037 nan 8.300 nan 0.000 0.476 41 F N 0.892 120.699 119.950 -0.238 0.000 2.091 41 F HA -0.180 4.349 4.527 0.003 0.000 0.299 41 F C 2.682 178.242 175.800 -0.400 0.000 1.103 41 F CA 1.553 59.326 58.000 -0.379 0.000 1.228 41 F CB -1.669 37.226 39.000 -0.175 0.000 0.984 41 F HN 0.120 nan 8.300 nan 0.000 0.477 42 A N -0.103 122.640 122.820 -0.128 0.000 1.902 42 A HA -0.080 4.241 4.320 0.003 0.000 0.217 42 A C 2.438 179.820 177.584 -0.336 0.000 1.181 42 A CA 2.024 53.915 52.037 -0.244 0.000 0.623 42 A CB -1.362 17.496 19.000 -0.236 0.000 0.818 42 A HN 0.328 nan 8.150 nan 0.000 0.443 43 A N -0.425 122.126 122.820 -0.449 0.000 1.845 43 A HA -0.027 4.295 4.320 0.003 0.000 0.215 43 A C 2.147 179.531 177.584 -0.333 0.000 1.195 43 A CA 1.773 53.547 52.037 -0.438 0.000 0.616 43 A CB -0.844 17.857 19.000 -0.499 0.000 0.832 43 A HN 0.759 nan 8.150 nan 0.000 0.443 44 L N 0.322 121.293 121.223 -0.421 0.000 2.013 44 L HA -0.116 4.226 4.340 0.003 0.000 0.212 44 L C 2.409 179.120 176.870 -0.264 0.000 1.073 44 L CA 2.628 57.236 54.840 -0.386 0.000 0.753 44 L CB -1.220 40.467 42.059 -0.619 0.000 0.890 44 L HN 0.332 nan 8.230 nan 0.000 0.432 45 G N -0.464 108.175 108.800 -0.267 0.000 2.418 45 G HA2 -0.256 3.705 3.960 0.003 0.000 0.217 45 G HA3 -0.256 3.705 3.960 0.003 0.000 0.217 45 G C 1.662 176.458 174.900 -0.173 0.000 1.158 45 G CA 1.156 46.123 45.100 -0.222 0.000 0.771 45 G HN 0.497 nan 8.290 nan 0.000 0.545 46 I N 0.409 120.868 120.570 -0.184 0.000 2.286 46 I HA -0.118 4.054 4.170 0.003 0.000 0.248 46 I C 2.636 178.716 176.117 -0.062 0.000 1.115 46 I CA 0.721 61.943 61.300 -0.130 0.000 1.392 46 I CB -0.154 37.749 38.000 -0.161 0.000 1.065 46 I HN 0.163 nan 8.210 nan 0.000 0.418 47 I N 0.450 120.970 120.570 -0.084 0.000 2.252 47 I HA -0.289 3.883 4.170 0.003 0.000 0.245 47 I C 2.338 178.486 176.117 0.052 0.000 1.102 47 I CA 1.403 62.687 61.300 -0.027 0.000 1.385 47 I CB -0.216 37.731 38.000 -0.087 0.000 1.064 47 I HN 0.192 nan 8.210 nan 0.000 0.414 48 L N 0.193 121.423 121.223 0.012 0.000 2.275 48 L HA -0.172 4.170 4.340 0.003 0.000 0.215 48 L C 2.350 179.319 176.870 0.166 0.000 1.119 48 L CA 1.113 56.013 54.840 0.100 0.000 0.790 48 L CB -0.316 41.754 42.059 0.020 0.000 0.919 48 L HN 0.278 nan 8.230 nan 0.000 0.443 49 I N -0.406 120.226 120.570 0.103 0.000 2.400 49 I HA -0.162 4.010 4.170 0.003 0.000 0.248 49 I C 2.755 178.987 176.117 0.192 0.000 1.109 49 I CA 0.885 62.255 61.300 0.118 0.000 1.425 49 I CB -0.311 37.722 38.000 0.056 0.000 1.094 49 I HN 0.145 nan 8.210 nan 0.000 0.425 50 A N 0.032 122.996 122.820 0.241 0.000 1.972 50 A HA -0.262 4.059 4.320 0.003 0.000 0.219 50 A C 2.086 179.938 177.584 0.446 0.000 1.169 50 A CA 1.339 53.635 52.037 0.432 0.000 0.635 50 A CB -1.016 18.188 19.000 0.340 0.000 0.810 50 A HN 0.641 nan 8.150 nan 0.000 0.446 51 W N 0.374 121.754 121.300 0.133 0.000 2.436 51 W HA -0.041 4.620 4.660 0.002 0.000 0.284 51 W C 2.637 179.160 176.519 0.006 0.000 1.225 51 W CA 1.151 58.537 57.345 0.069 0.000 1.271 51 W CB -0.367 29.117 29.460 0.039 0.000 1.114 51 W HN 0.285 nan 8.180 nan 0.000 0.559 52 S N -0.252 115.487 115.700 0.065 0.000 2.428 52 S HA -0.083 4.389 4.470 0.003 0.000 0.230 52 S C 2.003 176.517 174.600 -0.143 0.000 1.014 52 S CA 1.354 59.503 58.200 -0.086 0.000 0.957 52 S CB -0.569 62.656 63.200 0.042 0.000 0.784 52 S HN 0.216 nan 8.310 nan 0.000 0.499 53 A N 0.699 123.458 122.820 -0.102 0.000 1.930 53 A HA 0.026 4.347 4.320 0.003 0.000 0.217 53 A C 2.236 179.509 177.584 -0.519 0.000 1.175 53 A CA 1.561 53.457 52.037 -0.234 0.000 0.627 53 A CB -0.806 18.116 19.000 -0.129 0.000 0.815 53 A HN 0.434 nan 8.150 nan 0.000 0.443 54 V N 0.248 119.837 119.914 -0.542 0.000 2.270 54 V HA -0.243 3.878 4.120 0.003 0.000 0.245 54 V C 2.493 178.329 176.094 -0.429 0.000 1.043 54 V CA 1.923 63.897 62.300 -0.544 0.000 1.014 54 V CB -0.828 30.801 31.823 -0.323 0.000 0.645 54 V HN 0.580 nan 8.190 nan 0.000 0.447 55 L N -0.269 120.673 121.223 -0.468 0.000 2.265 55 L HA -0.205 4.137 4.340 0.003 0.000 0.215 55 L C 2.509 179.220 176.870 -0.265 0.000 1.117 55 L CA 1.504 56.105 54.840 -0.399 0.000 0.782 55 L CB -0.483 41.279 42.059 -0.494 0.000 0.914 55 L HN 0.439 nan 8.230 nan 0.000 0.441 56 Q N 0.316 119.969 119.800 -0.245 0.000 2.354 56 Q HA 0.024 4.365 4.340 0.003 0.000 0.203 56 Q C 0.992 176.887 176.000 -0.177 0.000 0.933 56 Q CA 0.620 56.325 55.803 -0.163 0.000 0.901 56 Q CB 0.489 29.164 28.738 -0.106 0.000 1.007 56 Q HN 0.482 nan 8.270 nan 0.000 0.495 57 G N 1.237 109.879 108.800 -0.262 0.000 2.291 57 G HA2 -0.218 3.744 3.960 0.003 0.000 0.271 57 G HA3 -0.218 3.744 3.960 0.003 0.000 0.271 57 G C -0.213 174.532 174.900 -0.257 0.000 1.099 57 G CA 0.615 45.561 45.100 -0.256 0.000 0.919 57 G HN 0.399 nan 8.290 nan 0.000 0.496 58 T N -2.403 111.922 114.554 -0.381 0.000 2.830 58 T HA 0.563 4.915 4.350 0.003 0.000 0.322 58 T C -0.305 174.195 174.700 -0.332 0.000 1.501 58 T CA -0.078 61.867 62.100 -0.258 0.000 1.036 58 T CB 0.930 69.753 68.868 -0.076 0.000 1.379 58 T HN 0.430 nan 8.240 nan 0.000 0.493 59 W N 1.503 122.823 121.300 0.034 0.000 2.534 59 W HA 0.373 5.035 4.660 0.004 0.000 0.339 59 W C 0.981 177.526 176.519 0.043 0.000 0.961 59 W CA -0.668 56.698 57.345 0.035 0.000 1.545 59 W CB 0.698 30.176 29.460 0.030 0.000 1.104 59 W HN 0.493 nan 8.180 nan 0.000 0.538 60 N N 2.328 121.186 118.700 0.265 0.000 2.475 60 N HA 0.028 4.770 4.740 0.003 0.000 0.267 60 N C -1.787 173.835 175.510 0.187 0.000 1.169 60 N CA -0.765 52.401 53.050 0.194 0.000 0.947 60 N CB 1.644 40.218 38.487 0.146 0.000 1.061 60 N HN -0.153 nan 8.380 nan 0.000 0.466 61 P HA -0.137 nan 4.420 nan 0.000 0.216 61 P C 1.026 178.437 177.300 0.184 0.000 1.150 61 P CA 1.241 64.433 63.100 0.154 0.000 0.837 61 P CB 0.345 32.117 31.700 0.119 0.000 0.786 62 Q N -1.313 118.623 119.800 0.226 0.000 2.224 62 Q HA -0.043 4.298 4.340 0.003 0.000 0.203 62 Q C 1.833 178.027 176.000 0.323 0.000 0.970 62 Q CA 1.044 57.057 55.803 0.349 0.000 0.865 62 Q CB -0.643 28.289 28.738 0.323 0.000 0.922 62 Q HN 0.309 nan 8.270 nan 0.000 0.445 63 L N 0.180 121.532 121.223 0.215 0.000 2.253 63 L HA 0.183 4.525 4.340 0.003 0.000 0.205 63 L C 1.217 178.186 176.870 0.165 0.000 1.078 63 L CA 0.167 55.114 54.840 0.178 0.000 0.805 63 L CB -0.684 41.448 42.059 0.121 0.000 0.963 63 L HN 0.123 nan 8.230 nan 0.000 0.459 64 I N 0.638 121.299 120.570 0.152 0.000 2.906 64 I HA -0.124 4.047 4.170 0.003 0.000 0.302 64 I C 0.616 176.815 176.117 0.137 0.000 1.220 64 I CA 0.807 62.186 61.300 0.131 0.000 1.441 64 I CB 0.073 38.160 38.000 0.145 0.000 1.336 64 I HN 0.143 nan 8.210 nan 0.000 0.565 65 S N 5.610 121.386 115.700 0.126 0.000 2.592 65 S HA 0.468 4.939 4.470 0.003 0.000 0.275 65 S C -0.976 173.671 174.600 0.078 0.000 1.169 65 S CA -0.684 57.565 58.200 0.082 0.000 0.958 65 S CB 1.256 64.517 63.200 0.102 0.000 1.095 65 S HN 0.278 nan 8.310 nan 0.000 0.471 66 V N 6.161 126.089 119.914 0.024 0.000 2.347 66 V HA 0.492 4.614 4.120 0.003 0.000 0.280 66 V C -1.060 174.988 176.094 -0.078 0.000 1.021 66 V CA -0.471 61.887 62.300 0.098 0.000 0.847 66 V CB 0.423 32.380 31.823 0.224 0.000 0.990 66 V HN 0.842 nan 8.190 nan 0.000 0.444 67 Y N 6.703 126.954 120.300 -0.080 0.000 2.352 67 Y HA 0.513 5.065 4.550 0.003 0.000 0.326 67 Y C -1.747 173.823 175.900 -0.550 0.000 1.166 67 Y CA -2.488 55.431 58.100 -0.303 0.000 1.182 67 Y CB 1.319 39.673 38.460 -0.177 0.000 1.216 67 Y HN 0.417 nan 8.280 nan 0.000 0.474 68 P HA 0.176 nan 4.420 nan 0.000 0.275 68 P C -2.721 174.349 177.300 -0.383 0.000 1.266 68 P CA -1.780 60.638 63.100 -1.137 0.000 0.793 68 P CB 0.327 30.964 31.700 -1.771 0.000 1.074 69 P HA 0.062 nan 4.420 nan 0.000 0.266 69 P C -0.150 177.218 177.300 0.113 0.000 1.195 69 P CA 0.435 63.517 63.100 -0.030 0.000 0.768 69 P CB 0.017 31.719 31.700 0.004 0.000 0.838 70 A N 3.192 126.176 122.820 0.274 0.000 2.448 70 A HA 0.057 4.379 4.320 0.003 0.000 0.239 70 A C 1.592 179.202 177.584 0.044 0.000 1.080 70 A CA -0.167 51.934 52.037 0.105 0.000 0.779 70 A CB -0.567 18.471 19.000 0.063 0.000 1.026 70 A HN 0.661 nan 8.150 nan 0.000 0.499 71 L N 0.176 121.338 121.223 -0.102 0.000 2.197 71 L HA -0.262 4.080 4.340 0.003 0.000 0.215 71 L C 2.166 178.961 176.870 -0.127 0.000 1.095 71 L CA 1.819 56.551 54.840 -0.180 0.000 0.764 71 L CB -0.714 41.204 42.059 -0.235 0.000 0.897 71 L HN 0.814 nan 8.230 nan 0.000 0.436 72 E N -0.595 119.504 120.200 -0.167 0.000 2.110 72 E HA -0.209 4.143 4.350 0.003 0.000 0.193 72 E C 1.817 178.271 176.600 -0.243 0.000 0.988 72 E CA 1.290 57.537 56.400 -0.253 0.000 0.804 72 E CB -0.317 29.139 29.700 -0.408 0.000 0.745 72 E HN 0.479 nan 8.360 nan 0.000 0.458 73 Y N 0.324 120.620 120.300 -0.008 0.000 2.571 73 Y HA 0.066 4.617 4.550 0.003 0.000 0.294 73 Y C 1.809 177.740 175.900 0.052 0.000 1.141 73 Y CA 0.636 58.760 58.100 0.040 0.000 1.308 73 Y CB -0.635 37.872 38.460 0.078 0.000 1.002 73 Y HN 0.110 nan 8.280 nan 0.000 0.551 74 G N 0.794 109.654 108.800 0.099 0.000 2.634 74 G HA2 -0.354 3.607 3.960 0.003 0.000 0.309 74 G HA3 -0.354 3.607 3.960 0.003 0.000 0.309 74 G C 0.630 175.510 174.900 -0.034 0.000 1.265 74 G CA 0.635 45.740 45.100 0.009 0.000 0.998 74 G HN 0.302 nan 8.290 nan 0.000 0.551 75 L N 2.498 123.668 121.223 -0.088 0.000 2.685 75 L HA 0.429 4.770 4.340 0.003 0.000 0.233 75 L C 1.811 178.903 176.870 0.371 0.000 1.173 75 L CA 0.184 54.890 54.840 -0.224 0.000 0.961 75 L CB -0.475 41.396 42.059 -0.314 0.000 1.217 75 L HN 0.681 nan 8.230 nan 0.000 0.478 76 G N -0.586 108.423 108.800 0.349 0.000 2.557 76 G HA2 0.472 4.434 3.960 0.003 0.000 0.292 76 G HA3 0.472 4.434 3.960 0.003 0.000 0.292 76 G C 0.303 175.411 174.900 0.346 0.000 1.237 76 G CA 0.021 45.316 45.100 0.325 0.000 0.978 76 G HN 0.164 nan 8.290 nan 0.000 0.498 77 G N -1.527 107.382 108.800 0.183 0.000 2.553 77 G HA2 0.667 4.628 3.960 0.003 0.000 0.278 77 G HA3 0.667 4.628 3.960 0.003 0.000 0.278 77 G C -0.193 174.678 174.900 -0.048 0.000 1.349 77 G CA 0.487 45.615 45.100 0.047 0.000 1.037 77 G HN 1.619 nan 8.290 nan 0.000 0.508 78 A N -1.269 121.443 122.820 -0.180 0.000 2.586 78 A HA 0.719 5.041 4.320 0.003 0.000 0.291 78 A C -3.040 174.388 177.584 -0.261 0.000 1.062 78 A CA -0.983 50.795 52.037 -0.432 0.000 0.666 78 A CB 0.728 19.141 19.000 -0.977 0.000 1.281 78 A HN 0.487 nan 8.150 nan 0.000 0.421 79 P HA 0.173 nan 4.420 nan 0.000 0.264 79 P C 1.131 178.385 177.300 -0.077 0.000 1.183 79 P CA -0.024 63.024 63.100 -0.087 0.000 0.763 79 P CB 0.334 32.012 31.700 -0.036 0.000 0.807 80 L N 2.932 124.152 121.223 -0.004 0.000 1.997 80 L HA -0.328 4.013 4.340 0.003 0.000 0.227 80 L C 2.115 178.984 176.870 -0.003 0.000 1.087 80 L CA 2.388 57.255 54.840 0.044 0.000 0.797 80 L CB -1.178 40.986 42.059 0.174 0.000 0.902 80 L HN 0.434 nan 8.230 nan 0.000 0.441 81 A N -1.025 121.765 122.820 -0.050 0.000 2.239 81 A HA -0.064 4.257 4.320 0.003 0.000 0.209 81 A C 1.390 178.937 177.584 -0.061 0.000 1.171 81 A CA 0.843 52.824 52.037 -0.094 0.000 0.768 81 A CB -0.214 18.698 19.000 -0.147 0.000 0.790 81 A HN 0.368 nan 8.150 nan 0.000 0.478 82 K N -1.132 119.230 120.400 -0.064 0.000 3.084 82 K HA 0.379 4.701 4.320 0.003 0.000 0.210 82 K C 0.701 177.210 176.600 -0.152 0.000 1.137 82 K CA 0.318 56.565 56.287 -0.066 0.000 1.010 82 K CB 0.372 32.863 32.500 -0.015 0.000 0.806 82 K HN 0.437 nan 8.250 nan 0.000 0.460 83 G N -0.171 108.571 108.800 -0.098 0.000 2.391 83 G HA2 -0.255 3.706 3.960 0.003 0.000 0.204 83 G HA3 -0.255 3.706 3.960 0.003 0.000 0.204 83 G C 1.001 175.871 174.900 -0.051 0.000 1.012 83 G CA -0.093 44.939 45.100 -0.114 0.000 0.651 83 G HN 0.440 nan 8.290 nan 0.000 0.494 84 G N 0.629 109.372 108.800 -0.094 0.000 2.408 84 G HA2 0.129 4.091 3.960 0.003 0.000 0.217 84 G HA3 0.129 4.091 3.960 0.003 0.000 0.217 84 G C 1.687 176.595 174.900 0.014 0.000 1.150 84 G CA 1.545 46.610 45.100 -0.058 0.000 0.776 84 G HN 0.846 nan 8.290 nan 0.000 0.542 85 L N -0.706 120.555 121.223 0.064 0.000 2.362 85 L HA 0.168 4.510 4.340 0.003 0.000 0.219 85 L C 2.140 179.072 176.870 0.102 0.000 1.134 85 L CA 0.865 55.767 54.840 0.104 0.000 0.807 85 L CB -0.372 41.773 42.059 0.144 0.000 0.927 85 L HN 0.519 nan 8.230 nan 0.000 0.447 86 W N -0.480 120.764 121.300 -0.093 0.000 2.481 86 W HA -0.093 4.568 4.660 0.003 0.000 0.293 86 W C 2.289 178.712 176.519 -0.159 0.000 1.201 86 W CA 0.855 58.123 57.345 -0.128 0.000 1.328 86 W CB 0.018 29.338 29.460 -0.234 0.000 1.112 86 W HN 0.135 nan 8.180 nan 0.000 0.546 87 Q N 0.139 119.962 119.800 0.038 0.000 2.124 87 Q HA -0.228 4.113 4.340 0.003 0.000 0.202 87 Q C 1.964 177.754 176.000 -0.350 0.000 0.977 87 Q CA 1.674 57.321 55.803 -0.260 0.000 0.850 87 Q CB -0.322 28.264 28.738 -0.253 0.000 0.901 87 Q HN 0.334 nan 8.270 nan 0.000 0.429 88 I N 0.563 121.004 120.570 -0.215 0.000 2.233 88 I HA -0.193 3.978 4.170 0.003 0.000 0.243 88 I C 2.329 178.307 176.117 -0.232 0.000 1.093 88 I CA 1.144 62.336 61.300 -0.180 0.000 1.380 88 I CB -1.050 36.893 38.000 -0.094 0.000 1.067 88 I HN 0.207 nan 8.210 nan 0.000 0.413 89 I N 0.984 121.413 120.570 -0.236 0.000 2.248 89 I HA -0.308 3.864 4.170 0.003 0.000 0.248 89 I C 2.480 178.358 176.117 -0.399 0.000 1.107 89 I CA 1.525 62.664 61.300 -0.269 0.000 1.373 89 I CB -0.649 37.245 38.000 -0.176 0.000 1.055 89 I HN 0.245 nan 8.210 nan 0.000 0.418 90 T N 1.212 115.450 114.554 -0.527 0.000 2.746 90 T HA -0.099 4.253 4.350 0.003 0.000 0.267 90 T C 1.974 176.429 174.700 -0.409 0.000 1.039 90 T CA 1.102 62.870 62.100 -0.553 0.000 1.142 90 T CB -0.087 68.216 68.868 -0.942 0.000 0.866 90 T HN 0.144 nan 8.240 nan 0.000 0.444 91 I N 1.253 121.602 120.570 -0.369 0.000 2.226 91 I HA -0.150 4.022 4.170 0.003 0.000 0.245 91 I C 2.684 178.598 176.117 -0.339 0.000 1.100 91 I CA 0.946 62.074 61.300 -0.286 0.000 1.374 91 I CB -1.478 36.411 38.000 -0.185 0.000 1.057 91 I HN 0.355 nan 8.210 nan 0.000 0.413 92 C N 0.859 119.976 119.300 -0.305 0.000 2.446 92 C HA -0.041 4.420 4.460 0.003 0.000 0.277 92 C C 3.182 177.848 174.990 -0.540 0.000 1.275 92 C CA 0.755 59.601 59.018 -0.286 0.000 1.727 92 C CB -1.211 26.408 27.740 -0.202 0.000 2.010 92 C HN 0.590 nan 8.230 nan 0.000 0.486 93 A N 0.679 123.113 122.820 -0.644 0.000 1.877 93 A HA -0.169 4.153 4.320 0.003 0.000 0.216 93 A C 2.202 179.000 177.584 -1.309 0.000 1.186 93 A CA 2.541 53.925 52.037 -1.087 0.000 0.620 93 A CB -1.200 17.184 19.000 -1.027 0.000 0.822 93 A HN 0.556 nan 8.150 nan 0.000 0.443 94 T N -0.110 114.034 114.554 -0.684 0.000 2.684 94 T HA -0.077 4.274 4.350 0.003 0.000 0.267 94 T C 1.984 176.389 174.700 -0.492 0.000 1.036 94 T CA 1.579 63.449 62.100 -0.384 0.000 1.148 94 T CB -0.779 67.967 68.868 -0.202 0.000 0.863 94 T HN 0.591 nan 8.240 nan 0.000 0.436 95 G N 1.091 109.413 108.800 -0.796 0.000 2.440 95 G HA2 -0.066 3.895 3.960 0.003 0.000 0.218 95 G HA3 -0.066 3.895 3.960 0.003 0.000 0.218 95 G C 1.821 176.176 174.900 -0.909 0.000 1.154 95 G CA 0.920 45.228 45.100 -1.319 0.000 0.767 95 G HN 0.599 nan 8.290 nan 0.000 0.552 96 A N 0.199 122.616 122.820 -0.672 0.000 1.969 96 A HA 0.200 4.522 4.320 0.003 0.000 0.218 96 A C 2.132 179.788 177.584 0.120 0.000 1.169 96 A CA 1.252 53.209 52.037 -0.133 0.000 0.635 96 A CB -0.393 18.484 19.000 -0.205 0.000 0.810 96 A HN 0.245 nan 8.150 nan 0.000 0.445 97 F N -0.115 119.808 119.950 -0.045 0.000 2.098 97 F HA -0.070 4.459 4.527 0.002 0.000 0.294 97 F C 2.539 178.439 175.800 0.166 0.000 1.107 97 F CA 0.710 58.765 58.000 0.092 0.000 1.234 97 F CB -1.280 37.662 39.000 -0.096 0.000 1.002 97 F HN 0.013 nan 8.300 nan 0.000 0.472 98 V N -0.653 119.372 119.914 0.185 0.000 2.407 98 V HA -0.263 3.858 4.120 0.003 0.000 0.248 98 V C 2.375 178.533 176.094 0.107 0.000 1.055 98 V CA 2.038 64.391 62.300 0.088 0.000 1.049 98 V CB -0.998 30.822 31.823 -0.006 0.000 0.662 98 V HN 0.288 nan 8.190 nan 0.000 0.455 99 S N -1.524 114.280 115.700 0.173 0.000 2.383 99 S HA -0.195 4.277 4.470 0.003 0.000 0.227 99 S C 1.606 176.365 174.600 0.266 0.000 1.026 99 S CA 1.244 59.586 58.200 0.237 0.000 0.981 99 S CB -0.365 63.081 63.200 0.410 0.000 0.818 99 S HN 0.789 nan 8.310 nan 0.000 0.472 100 W N 2.352 123.772 121.300 0.200 0.000 2.363 100 W HA -0.142 4.520 4.660 0.002 0.000 0.296 100 W C 2.336 178.983 176.519 0.213 0.000 1.212 100 W CA 1.294 58.767 57.345 0.212 0.000 1.260 100 W CB -0.404 29.211 29.460 0.258 0.000 1.131 100 W HN 0.347 nan 8.180 nan 0.000 0.530 101 A N 0.726 123.829 122.820 0.472 0.000 1.873 101 A HA -0.167 4.155 4.320 0.003 0.000 0.215 101 A C 2.146 179.766 177.584 0.060 0.000 1.186 101 A CA 1.550 53.803 52.037 0.361 0.000 0.616 101 A CB -1.197 18.006 19.000 0.339 0.000 0.823 101 A HN 0.292 nan 8.150 nan 0.000 0.442 102 L N -0.910 120.238 121.223 -0.125 0.000 2.131 102 L HA -0.167 4.174 4.340 0.003 0.000 0.210 102 L C 2.767 179.504 176.870 -0.223 0.000 1.092 102 L CA 1.628 56.221 54.840 -0.412 0.000 0.759 102 L CB -0.438 40.877 42.059 -1.240 0.000 0.903 102 L HN 0.506 nan 8.230 nan 0.000 0.435 103 R N 0.600 121.054 120.500 -0.077 0.000 2.092 103 R HA -0.163 4.179 4.340 0.003 0.000 0.231 103 R C 2.031 178.324 176.300 -0.011 0.000 1.119 103 R CA 1.354 57.486 56.100 0.054 0.000 0.970 103 R CB -0.046 30.220 30.300 -0.057 0.000 0.864 103 R HN 0.377 nan 8.270 nan 0.000 0.440 104 E N -0.108 120.035 120.200 -0.096 0.000 2.110 104 E HA -0.156 4.196 4.350 0.003 0.000 0.193 104 E C 1.948 178.582 176.600 0.057 0.000 0.988 104 E CA 1.429 57.797 56.400 -0.053 0.000 0.804 104 E CB 0.097 29.780 29.700 -0.027 0.000 0.745 104 E HN 0.185 nan 8.360 nan 0.000 0.458 105 V N 1.617 121.575 119.914 0.073 0.000 2.343 105 V HA -0.244 3.878 4.120 0.003 0.000 0.247 105 V C 2.011 178.197 176.094 0.155 0.000 1.051 105 V CA 1.790 64.167 62.300 0.129 0.000 1.036 105 V CB -0.411 31.403 31.823 -0.015 0.000 0.654 105 V HN 0.245 nan 8.190 nan 0.000 0.451 106 E N -0.131 120.142 120.200 0.122 0.000 2.106 106 E HA -0.147 4.205 4.350 0.003 0.000 0.192 106 E C 2.190 178.792 176.600 0.003 0.000 0.984 106 E CA 1.255 57.729 56.400 0.124 0.000 0.806 106 E CB -0.143 29.697 29.700 0.232 0.000 0.750 106 E HN 0.565 nan 8.360 nan 0.000 0.458 107 I N 0.717 121.266 120.570 -0.035 0.000 2.315 107 I HA -0.282 3.890 4.170 0.003 0.000 0.248 107 I C 2.418 178.514 176.117 -0.035 0.000 1.117 107 I CA 0.569 61.791 61.300 -0.130 0.000 1.404 107 I CB -0.315 37.633 38.000 -0.088 0.000 1.071 107 I HN 0.228 nan 8.210 nan 0.000 0.419 108 C N 0.860 120.191 119.300 0.051 0.000 2.429 108 C HA -0.130 4.331 4.460 0.003 0.000 0.277 108 C C 2.930 177.947 174.990 0.045 0.000 1.262 108 C CA 0.785 59.831 59.018 0.046 0.000 1.733 108 C CB -1.193 26.628 27.740 0.136 0.000 2.010 108 C HN 0.437 nan 8.230 nan 0.000 0.483 109 R N 1.087 121.680 120.500 0.156 0.000 2.073 109 R HA -0.170 4.171 4.340 0.003 0.000 0.234 109 R C 2.256 178.596 176.300 0.066 0.000 1.134 109 R CA 1.547 57.734 56.100 0.145 0.000 0.952 109 R CB -0.420 29.984 30.300 0.173 0.000 0.850 109 R HN 0.561 nan 8.270 nan 0.000 0.433 110 K N 1.155 121.570 120.400 0.025 0.000 2.097 110 K HA -0.097 4.225 4.320 0.003 0.000 0.206 110 K C 1.797 178.434 176.600 0.062 0.000 1.049 110 K CA 1.148 57.450 56.287 0.026 0.000 0.933 110 K CB 0.040 32.510 32.500 -0.050 0.000 0.717 110 K HN 0.138 nan 8.250 nan 0.000 0.442 111 L N -0.379 120.864 121.223 0.033 0.000 2.558 111 L HA 0.140 4.481 4.340 0.003 0.000 0.225 111 L C 1.004 177.893 176.870 0.031 0.000 1.128 111 L CA 0.463 55.329 54.840 0.042 0.000 0.868 111 L CB 0.172 42.217 42.059 -0.024 0.000 1.006 111 L HN 0.583 nan 8.230 nan 0.000 0.454 112 G N 1.511 110.315 108.800 0.007 0.000 2.160 112 G HA2 -0.292 3.669 3.960 0.003 0.000 0.251 112 G HA3 -0.292 3.669 3.960 0.003 0.000 0.251 112 G C 0.292 175.148 174.900 -0.074 0.000 1.008 112 G CA 0.668 45.758 45.100 -0.017 0.000 0.724 112 G HN 0.482 nan 8.290 nan 0.000 0.514 113 I N -2.184 118.314 120.570 -0.120 0.000 3.076 113 I HA 0.905 5.076 4.170 0.003 0.000 0.313 113 I C 1.045 176.984 176.117 -0.297 0.000 1.053 113 I CA -0.897 60.313 61.300 -0.150 0.000 1.048 113 I CB 1.102 39.039 38.000 -0.104 0.000 1.264 113 I HN 0.160 nan 8.210 nan 0.000 0.498 114 G N 0.561 109.247 108.800 -0.191 0.000 2.667 114 G HA2 0.177 4.139 3.960 0.003 0.000 0.250 114 G HA3 0.177 4.139 3.960 0.003 0.000 0.250 114 G C -0.638 174.089 174.900 -0.288 0.000 1.212 114 G CA -0.284 44.693 45.100 -0.204 0.000 0.874 114 G HN 0.699 nan 8.290 nan 0.000 0.561 115 Y N -0.759 119.554 120.300 0.021 0.000 2.571 115 Y HA 0.182 4.734 4.550 0.003 0.000 0.275 115 Y C 2.115 178.035 175.900 0.034 0.000 1.179 115 Y CA -0.299 57.809 58.100 0.012 0.000 1.242 115 Y CB -0.289 38.152 38.460 -0.032 0.000 1.126 115 Y HN 0.631 nan 8.280 nan 0.000 0.524 116 H N -0.313 118.840 119.070 0.138 0.000 2.353 116 H HA -0.208 4.350 4.556 0.003 0.000 0.298 116 H C 2.034 177.514 175.328 0.253 0.000 1.103 116 H CA 2.368 58.520 56.048 0.174 0.000 1.293 116 H CB -0.290 29.516 29.762 0.073 0.000 1.372 116 H HN 0.325 nan 8.280 nan 0.000 0.501 117 I N 0.567 121.320 120.570 0.304 0.000 2.090 117 I HA -0.182 3.990 4.170 0.003 0.000 0.236 117 I C -0.407 175.885 176.117 0.292 0.000 1.064 117 I CA 1.078 62.523 61.300 0.243 0.000 1.324 117 I CB -1.322 36.774 38.000 0.161 0.000 1.044 117 I HN 0.273 nan 8.210 nan 0.000 0.399 118 P HA -0.233 nan 4.420 nan 0.000 0.219 118 P C 1.748 179.259 177.300 0.352 0.000 1.146 118 P CA 1.671 64.973 63.100 0.337 0.000 0.808 118 P CB -0.255 31.600 31.700 0.257 0.000 0.779 119 F N 1.562 121.630 119.950 0.198 0.000 2.146 119 F HA -0.013 4.515 4.527 0.003 0.000 0.298 119 F C 2.332 178.290 175.800 0.263 0.000 1.096 119 F CA 1.473 59.585 58.000 0.186 0.000 1.275 119 F CB -0.888 38.182 39.000 0.116 0.000 1.008 119 F HN -0.087 nan 8.300 nan 0.000 0.480 120 A N 0.264 123.192 122.820 0.180 0.000 1.877 120 A HA -0.208 4.114 4.320 0.003 0.000 0.216 120 A C 2.148 179.824 177.584 0.153 0.000 1.186 120 A CA 1.575 53.620 52.037 0.014 0.000 0.620 120 A CB -1.669 17.391 19.000 0.101 0.000 0.822 120 A HN 0.522 nan 8.150 nan 0.000 0.443 121 F N 1.394 121.388 119.950 0.074 0.000 2.161 121 F HA -0.094 4.435 4.527 0.003 0.000 0.300 121 F C 2.432 178.281 175.800 0.080 0.000 1.089 121 F CA 0.753 58.802 58.000 0.081 0.000 1.282 121 F CB -0.753 38.319 39.000 0.120 0.000 1.010 121 F HN 0.248 nan 8.300 nan 0.000 0.485 122 A N -0.264 122.524 122.820 -0.053 0.000 2.032 122 A HA -0.212 4.110 4.320 0.003 0.000 0.221 122 A C 2.096 179.581 177.584 -0.165 0.000 1.165 122 A CA 1.689 53.604 52.037 -0.204 0.000 0.645 122 A CB -1.500 17.426 19.000 -0.124 0.000 0.807 122 A HN 0.398 nan 8.150 nan 0.000 0.453 123 F N -0.000 119.805 119.950 -0.241 0.000 2.146 123 F HA -0.060 4.469 4.527 0.003 0.000 0.298 123 F C 2.758 178.502 175.800 -0.094 0.000 1.096 123 F CA 0.828 58.734 58.000 -0.157 0.000 1.275 123 F CB -0.703 38.208 39.000 -0.150 0.000 1.008 123 F HN 0.263 nan 8.300 nan 0.000 0.480 124 A N 0.385 123.258 122.820 0.089 0.000 1.877 124 A HA -0.165 4.156 4.320 0.003 0.000 0.216 124 A C 2.286 179.823 177.584 -0.078 0.000 1.186 124 A CA 1.764 53.822 52.037 0.036 0.000 0.620 124 A CB -1.140 17.918 19.000 0.096 0.000 0.822 124 A HN 0.367 nan 8.150 nan 0.000 0.443 125 I N -0.933 119.465 120.570 -0.287 0.000 2.163 125 I HA -0.253 3.919 4.170 0.003 0.000 0.243 125 I C 2.288 178.414 176.117 0.015 0.000 1.085 125 I CA 1.018 62.199 61.300 -0.199 0.000 1.347 125 I CB -0.340 37.454 38.000 -0.342 0.000 1.044 125 I HN 0.232 nan 8.210 nan 0.000 0.408 126 L N 0.744 121.946 121.223 -0.035 0.000 2.191 126 L HA -0.157 4.185 4.340 0.003 0.000 0.212 126 L C 2.567 179.495 176.870 0.097 0.000 1.103 126 L CA 1.944 56.807 54.840 0.039 0.000 0.769 126 L CB -1.078 40.927 42.059 -0.089 0.000 0.908 126 L HN 0.205 nan 8.230 nan 0.000 0.438 127 A N -1.810 121.064 122.820 0.090 0.000 1.897 127 A HA -0.253 4.068 4.320 0.003 0.000 0.215 127 A C 2.257 179.944 177.584 0.171 0.000 1.181 127 A CA 1.375 53.489 52.037 0.129 0.000 0.620 127 A CB -0.895 18.191 19.000 0.144 0.000 0.821 127 A HN 0.483 nan 8.150 nan 0.000 0.443 128 Y N 0.327 120.663 120.300 0.060 0.000 2.114 128 Y HA -0.174 4.378 4.550 0.003 0.000 0.284 128 Y C 1.821 177.764 175.900 0.072 0.000 1.143 128 Y CA 1.732 59.900 58.100 0.113 0.000 1.135 128 Y CB -0.538 37.980 38.460 0.096 0.000 0.980 128 Y HN 0.169 nan 8.280 nan 0.000 0.499 129 L N 0.172 121.245 121.223 -0.251 0.000 2.191 129 L HA -0.187 4.155 4.340 0.003 0.000 0.212 129 L C 2.394 178.887 176.870 -0.629 0.000 1.103 129 L CA 2.177 56.661 54.840 -0.593 0.000 0.769 129 L CB -1.443 40.274 42.059 -0.570 0.000 0.908 129 L HN 0.302 nan 8.230 nan 0.000 0.438 130 T N -0.854 113.612 114.554 -0.146 0.000 2.777 130 T HA -0.116 4.236 4.350 0.003 0.000 0.266 130 T C 1.959 176.718 174.700 0.099 0.000 1.040 130 T CA 1.123 63.310 62.100 0.145 0.000 1.141 130 T CB -0.116 68.889 68.868 0.228 0.000 0.868 130 T HN 0.220 nan 8.240 nan 0.000 0.444 131 L N 0.375 121.654 121.223 0.095 0.000 2.131 131 L HA 0.055 4.397 4.340 0.003 0.000 0.206 131 L C 2.315 179.270 176.870 0.143 0.000 1.087 131 L CA 0.724 55.687 54.840 0.205 0.000 0.767 131 L CB -0.207 42.037 42.059 0.309 0.000 0.917 131 L HN 0.135 nan 8.230 nan 0.000 0.441 132 V N -1.016 118.859 119.914 -0.065 0.000 3.471 132 V HA -0.025 4.096 4.120 0.003 0.000 0.258 132 V C 1.455 177.583 176.094 0.056 0.000 1.192 132 V CA 0.704 62.971 62.300 -0.055 0.000 1.116 132 V CB 0.957 32.529 31.823 -0.419 0.000 0.792 132 V HN 0.280 nan 8.190 nan 0.000 0.459 133 L N -2.017 119.124 121.223 -0.136 0.000 2.775 133 L HA 0.359 4.700 4.340 0.003 0.000 0.175 133 L C 1.900 178.759 176.870 -0.019 0.000 1.110 133 L CA 1.246 56.042 54.840 -0.073 0.000 0.862 133 L CB -0.451 41.362 42.059 -0.410 0.000 1.381 133 L HN 0.119 nan 8.230 nan 0.000 0.499 134 F N 0.917 120.911 119.950 0.073 0.000 2.102 134 F HA -0.053 4.476 4.527 0.003 0.000 0.298 134 F C 2.834 178.660 175.800 0.044 0.000 1.105 134 F CA 1.839 59.865 58.000 0.043 0.000 1.239 134 F CB -1.071 37.940 39.000 0.018 0.000 0.991 134 F HN 0.100 nan 8.300 nan 0.000 0.474 135 R N 0.203 120.846 120.500 0.239 0.000 2.062 135 R HA -0.093 4.249 4.340 0.003 0.000 0.231 135 R C -0.473 175.916 176.300 0.148 0.000 1.136 135 R CA 1.405 57.613 56.100 0.179 0.000 0.948 135 R CB -1.406 29.016 30.300 0.203 0.000 0.845 135 R HN 0.134 nan 8.270 nan 0.000 0.430 136 P HA -0.177 nan 4.420 nan 0.000 0.214 136 P C 1.370 178.650 177.300 -0.033 0.000 1.163 136 P CA 1.309 64.499 63.100 0.150 0.000 0.889 136 P CB -0.007 31.800 31.700 0.178 0.000 0.790 137 V N -1.133 118.701 119.914 -0.132 0.000 2.332 137 V HA -0.280 3.842 4.120 0.003 0.000 0.248 137 V C 2.447 178.513 176.094 -0.046 0.000 1.055 137 V CA 1.943 64.127 62.300 -0.193 0.000 1.038 137 V CB -1.093 30.674 31.823 -0.093 0.000 0.651 137 V HN 0.123 nan 8.190 nan 0.000 0.450 138 M N -1.445 118.175 119.600 0.033 0.000 2.159 138 M HA -0.173 4.308 4.480 0.003 0.000 0.263 138 M C 2.135 178.462 176.300 0.046 0.000 1.063 138 M CA 1.863 57.190 55.300 0.045 0.000 1.110 138 M CB -0.238 32.400 32.600 0.063 0.000 1.374 138 M HN 0.301 nan 8.290 nan 0.000 0.411 139 M N -1.293 118.339 119.600 0.054 0.000 2.506 139 M HA 0.068 4.550 4.480 0.003 0.000 0.260 139 M C 1.188 177.588 176.300 0.168 0.000 1.104 139 M CA 0.969 56.304 55.300 0.058 0.000 1.112 139 M CB 0.231 32.746 32.600 -0.142 0.000 1.401 139 M HN 0.545 nan 8.290 nan 0.000 0.473 140 G N 0.736 109.594 108.800 0.096 0.000 2.144 140 G HA2 -0.042 3.920 3.960 0.003 0.000 0.218 140 G HA3 -0.042 3.920 3.960 0.003 0.000 0.218 140 G C -0.074 174.802 174.900 -0.040 0.000 0.988 140 G CA -0.105 45.013 45.100 0.030 0.000 0.659 140 G HN 0.774 nan 8.290 nan 0.000 0.522 141 A N -1.631 121.155 122.820 -0.057 0.000 2.582 141 A HA 0.591 4.913 4.320 0.003 0.000 0.297 141 A C 0.113 177.577 177.584 -0.199 0.000 1.059 141 A CA 0.126 52.033 52.037 -0.217 0.000 0.705 141 A CB -0.006 18.849 19.000 -0.242 0.000 1.279 141 A HN 0.702 nan 8.150 nan 0.000 0.404 142 W N 1.551 122.844 121.300 -0.011 0.000 2.525 142 W HA 0.135 4.797 4.660 0.003 0.000 0.259 142 W C 1.985 178.356 176.519 -0.247 0.000 1.253 142 W CA 0.934 58.231 57.345 -0.079 0.000 1.262 142 W CB 0.287 29.704 29.460 -0.071 0.000 1.122 142 W HN 0.915 nan 8.180 nan 0.000 0.607 143 G N -0.341 108.415 108.800 -0.073 0.000 2.470 143 G HA2 -0.281 3.681 3.960 0.003 0.000 0.220 143 G HA3 -0.281 3.681 3.960 0.003 0.000 0.220 143 G C 0.920 175.773 174.900 -0.079 0.000 1.121 143 G CA 0.585 45.583 45.100 -0.171 0.000 0.766 143 G HN 0.271 nan 8.290 nan 0.000 0.553 144 Y N 1.142 121.509 120.300 0.111 0.000 2.561 144 Y HA 0.419 4.971 4.550 0.003 0.000 0.291 144 Y C 2.104 178.205 175.900 0.335 0.000 1.141 144 Y CA -0.673 57.569 58.100 0.237 0.000 1.303 144 Y CB -0.473 38.107 38.460 0.199 0.000 1.015 144 Y HN 0.254 nan 8.280 nan 0.000 0.547 145 A N 0.584 123.534 122.820 0.216 0.000 2.310 145 A HA 0.424 4.746 4.320 0.003 0.000 0.260 145 A C -0.153 177.225 177.584 -0.344 0.000 1.112 145 A CA -0.474 51.566 52.037 0.005 0.000 0.804 145 A CB -0.312 18.625 19.000 -0.105 0.000 1.081 145 A HN 0.268 nan 8.150 nan 0.000 0.499 146 F N -0.748 118.680 119.950 -0.870 0.000 2.403 146 F HA 0.757 5.286 4.527 0.003 0.000 0.326 146 F C -2.504 172.925 175.800 -0.618 0.000 1.081 146 F CA -3.196 54.023 58.000 -1.302 0.000 1.041 146 F CB 0.676 38.653 39.000 -1.705 0.000 1.234 146 F HN 0.294 nan 8.300 nan 0.000 0.503 147 P HA 0.130 nan 4.420 nan 0.000 0.281 147 P C -1.623 175.593 177.300 -0.140 0.000 1.249 147 P CA -0.217 62.576 63.100 -0.511 0.000 0.810 147 P CB 0.839 32.050 31.700 -0.814 0.000 1.008 148 Y N 0.924 121.203 120.300 -0.036 0.000 2.650 148 Y HA 0.561 5.112 4.550 0.003 0.000 0.343 148 Y C 1.278 177.168 175.900 -0.017 0.000 1.078 148 Y CA -0.455 57.642 58.100 -0.004 0.000 1.356 148 Y CB -0.027 38.417 38.460 -0.027 0.000 1.204 148 Y HN 0.476 nan 8.280 nan 0.000 0.508 149 G N 1.728 110.630 108.800 0.171 0.000 2.761 149 G HA2 0.350 4.312 3.960 0.003 0.000 0.296 149 G HA3 0.350 4.312 3.960 0.003 0.000 0.296 149 G C 0.348 175.379 174.900 0.218 0.000 1.416 149 G CA -0.744 44.448 45.100 0.152 0.000 1.105 149 G HN 0.494 nan 8.290 nan 0.000 0.565 150 I N -0.033 120.610 120.570 0.121 0.000 2.145 150 I HA -0.262 3.910 4.170 0.003 0.000 0.244 150 I C 1.979 178.032 176.117 -0.106 0.000 1.075 150 I CA 2.022 63.308 61.300 -0.023 0.000 1.332 150 I CB 0.023 37.898 38.000 -0.208 0.000 1.033 150 I HN 0.657 nan 8.210 nan 0.000 0.410 151 W N -0.030 121.398 121.300 0.214 0.000 2.683 151 W HA -0.029 4.632 4.660 0.002 0.000 0.267 151 W C 2.858 179.465 176.519 0.146 0.000 1.243 151 W CA 0.897 58.324 57.345 0.137 0.000 1.380 151 W CB -0.643 28.880 29.460 0.105 0.000 1.063 151 W HN 0.101 nan 8.180 nan 0.000 0.599 152 T N -1.625 113.154 114.554 0.375 0.000 2.788 152 T HA -0.319 4.032 4.350 0.003 0.000 0.268 152 T C 1.675 176.565 174.700 0.317 0.000 1.044 152 T CA 1.775 64.055 62.100 0.300 0.000 1.139 152 T CB -0.904 68.065 68.868 0.168 0.000 0.867 152 T HN 0.383 nan 8.240 nan 0.000 0.454 153 H N 1.480 120.669 119.070 0.199 0.000 2.524 153 H HA 0.165 4.722 4.556 0.003 0.000 0.282 153 H C 2.001 177.485 175.328 0.260 0.000 1.016 153 H CA 0.615 56.812 56.048 0.248 0.000 1.270 153 H CB -0.564 29.325 29.762 0.211 0.000 1.394 153 H HN 0.363 nan 8.280 nan 0.000 0.568 154 L N 0.644 121.770 121.223 -0.161 0.000 2.131 154 L HA -0.096 4.246 4.340 0.003 0.000 0.206 154 L C 2.101 179.033 176.870 0.104 0.000 1.087 154 L CA 1.008 55.779 54.840 -0.115 0.000 0.767 154 L CB -0.279 41.747 42.059 -0.055 0.000 0.917 154 L HN 0.159 nan 8.230 nan 0.000 0.441 155 D N -0.342 120.177 120.400 0.198 0.000 2.123 155 D HA -0.252 4.390 4.640 0.003 0.000 0.196 155 D C 1.762 178.188 176.300 0.210 0.000 0.992 155 D CA 1.317 55.440 54.000 0.206 0.000 0.833 155 D CB -0.208 40.738 40.800 0.243 0.000 0.954 155 D HN 0.414 nan 8.370 nan 0.000 0.455 156 W N 1.804 123.174 121.300 0.117 0.000 2.335 156 W HA -0.225 4.437 4.660 0.003 0.000 0.311 156 W C 2.159 178.714 176.519 0.060 0.000 1.213 156 W CA 1.262 58.682 57.345 0.126 0.000 1.274 156 W CB -0.372 29.203 29.460 0.193 0.000 1.148 156 W HN -0.250 nan 8.180 nan 0.000 0.498 157 V N 0.010 120.017 119.914 0.155 0.000 2.295 157 V HA -0.333 3.789 4.120 0.003 0.000 0.246 157 V C 2.485 178.420 176.094 -0.265 0.000 1.049 157 V CA 2.209 64.434 62.300 -0.126 0.000 1.024 157 V CB -1.395 30.441 31.823 0.022 0.000 0.648 157 V HN 0.313 nan 8.190 nan 0.000 0.447 158 S N 0.132 115.772 115.700 -0.100 0.000 2.348 158 S HA -0.200 4.272 4.470 0.003 0.000 0.221 158 S C 1.948 176.529 174.600 -0.032 0.000 1.033 158 S CA 1.767 59.938 58.200 -0.047 0.000 1.010 158 S CB -0.439 62.826 63.200 0.108 0.000 0.891 158 S HN 0.659 nan 8.310 nan 0.000 0.442 159 N N 0.802 119.480 118.700 -0.037 0.000 2.120 159 N HA -0.068 4.674 4.740 0.003 0.000 0.188 159 N C 1.789 177.199 175.510 -0.166 0.000 1.024 159 N CA 1.771 54.799 53.050 -0.038 0.000 0.852 159 N CB -1.115 37.359 38.487 -0.022 0.000 1.003 159 N HN 0.437 nan 8.380 nan 0.000 0.424 160 T N 0.193 114.492 114.554 -0.425 0.000 2.737 160 T HA -0.055 4.297 4.350 0.003 0.000 0.265 160 T C 1.972 176.486 174.700 -0.309 0.000 1.038 160 T CA 1.395 63.206 62.100 -0.482 0.000 1.144 160 T CB -0.709 67.523 68.868 -1.060 0.000 0.866 160 T HN 0.374 nan 8.240 nan 0.000 0.434 161 G N 0.299 108.797 108.800 -0.503 0.000 2.459 161 G HA2 -0.218 3.744 3.960 0.003 0.000 0.217 161 G HA3 -0.218 3.744 3.960 0.003 0.000 0.217 161 G C 1.187 176.018 174.900 -0.113 0.000 1.183 161 G CA 0.546 45.319 45.100 -0.546 0.000 0.776 161 G HN 0.470 nan 8.290 nan 0.000 0.552 162 Y N 1.495 121.784 120.300 -0.019 0.000 2.574 162 Y HA -0.009 4.543 4.550 0.003 0.000 0.294 162 Y C 3.117 179.010 175.900 -0.012 0.000 1.142 162 Y CA 1.110 59.227 58.100 0.028 0.000 1.314 162 Y CB -0.592 37.861 38.460 -0.011 0.000 0.991 162 Y HN 0.115 nan 8.280 nan 0.000 0.555 163 T N -1.139 113.415 114.554 0.001 0.000 2.977 163 T HA -0.190 4.162 4.350 0.003 0.000 0.271 163 T C 0.353 174.736 174.700 -0.529 0.000 1.105 163 T CA 1.341 63.253 62.100 -0.314 0.000 1.116 163 T CB -0.387 68.154 68.868 -0.545 0.000 0.878 163 T HN 0.380 nan 8.240 nan 0.000 0.509 164 Y N 0.321 120.763 120.300 0.238 0.000 2.720 164 Y HA 0.482 5.033 4.550 0.003 0.000 0.268 164 Y C 1.512 177.630 175.900 0.362 0.000 1.142 164 Y CA -0.423 57.865 58.100 0.314 0.000 1.193 164 Y CB 0.066 38.819 38.460 0.487 0.000 1.176 164 Y HN 0.271 nan 8.280 nan 0.000 0.542 165 G N 1.288 110.307 108.800 0.366 0.000 2.498 165 G HA2 -0.342 3.620 3.960 0.003 0.000 0.251 165 G HA3 -0.342 3.620 3.960 0.003 0.000 0.251 165 G C -0.453 174.692 174.900 0.408 0.000 1.170 165 G CA -0.250 45.070 45.100 0.366 0.000 0.944 165 G HN 0.353 nan 8.290 nan 0.000 0.567 166 N N 1.082 120.013 118.700 0.385 0.000 2.406 166 N HA 0.406 5.147 4.740 0.003 0.000 0.251 166 N C 0.871 176.557 175.510 0.293 0.000 1.069 166 N CA -0.416 52.793 53.050 0.264 0.000 0.947 166 N CB 0.329 39.016 38.487 0.334 0.000 1.111 166 N HN 0.416 nan 8.380 nan 0.000 0.497 167 F N 3.312 123.196 119.950 -0.109 0.000 2.408 167 F HA -0.096 4.433 4.527 0.003 0.000 0.300 167 F C 1.676 177.314 175.800 -0.269 0.000 1.090 167 F CA 1.145 59.046 58.000 -0.164 0.000 1.427 167 F CB -0.189 38.585 39.000 -0.377 0.000 1.070 167 F HN 0.746 nan 8.300 nan 0.000 0.549 168 H N -2.734 116.261 119.070 -0.124 0.000 2.460 168 H HA -0.252 4.306 4.556 0.003 0.000 0.297 168 H C 1.497 176.621 175.328 -0.341 0.000 1.103 168 H CA 1.484 57.402 56.048 -0.217 0.000 1.292 168 H CB -0.235 29.377 29.762 -0.250 0.000 1.376 168 H HN 0.280 nan 8.280 nan 0.000 0.531 169 Y N 0.487 120.800 120.300 0.022 0.000 2.616 169 Y HA -0.077 4.475 4.550 0.003 0.000 0.296 169 Y C 1.196 177.037 175.900 -0.097 0.000 1.154 169 Y CA -0.052 58.121 58.100 0.121 0.000 1.325 169 Y CB -0.092 38.565 38.460 0.327 0.000 1.007 169 Y HN 0.165 nan 8.280 nan 0.000 0.542 170 N N 2.690 120.922 118.700 -0.780 0.000 2.438 170 N HA -0.034 4.708 4.740 0.003 0.000 0.267 170 N C -1.681 173.285 175.510 -0.907 0.000 1.222 170 N CA -1.410 50.552 53.050 -1.814 0.000 0.930 170 N CB 1.009 38.118 38.487 -2.297 0.000 1.083 170 N HN 0.064 nan 8.380 nan 0.000 0.476 171 P HA -0.163 nan 4.420 nan 0.000 0.216 171 P C 0.805 177.873 177.300 -0.386 0.000 1.150 171 P CA 1.302 64.111 63.100 -0.485 0.000 0.837 171 P CB 0.159 31.291 31.700 -0.946 0.000 0.786 172 A N -0.369 122.162 122.820 -0.483 0.000 1.930 172 A HA -0.210 4.112 4.320 0.003 0.000 0.217 172 A C 2.448 179.953 177.584 -0.131 0.000 1.175 172 A CA 1.290 53.206 52.037 -0.203 0.000 0.627 172 A CB -1.920 16.983 19.000 -0.162 0.000 0.815 172 A HN 0.228 nan 8.150 nan 0.000 0.443 173 H N -0.304 118.557 119.070 -0.348 0.000 2.387 173 H HA -0.070 4.487 4.556 0.003 0.000 0.299 173 H C 1.957 177.177 175.328 -0.179 0.000 1.090 173 H CA 2.011 57.921 56.048 -0.230 0.000 1.332 173 H CB -0.113 29.422 29.762 -0.380 0.000 1.386 173 H HN 0.486 nan 8.280 nan 0.000 0.516 174 M N -0.087 119.427 119.600 -0.142 0.000 2.086 174 M HA -0.152 4.329 4.480 0.003 0.000 0.261 174 M C 2.609 178.767 176.300 -0.238 0.000 1.067 174 M CA 1.425 56.619 55.300 -0.177 0.000 1.116 174 M CB -0.203 32.327 32.600 -0.117 0.000 1.348 174 M HN 0.190 nan 8.290 nan 0.000 0.407 175 I N 0.311 120.725 120.570 -0.261 0.000 2.179 175 I HA -0.264 3.908 4.170 0.003 0.000 0.242 175 I C 2.777 178.750 176.117 -0.239 0.000 1.088 175 I CA 1.261 62.328 61.300 -0.389 0.000 1.357 175 I CB -0.664 36.930 38.000 -0.677 0.000 1.051 175 I HN 0.266 nan 8.210 nan 0.000 0.409 176 A N 1.096 123.868 122.820 -0.081 0.000 1.908 176 A HA -0.199 4.122 4.320 0.003 0.000 0.218 176 A C 2.320 179.929 177.584 0.041 0.000 1.181 176 A CA 1.629 53.733 52.037 0.111 0.000 0.627 176 A CB -0.885 18.196 19.000 0.134 0.000 0.818 176 A HN 0.399 nan 8.150 nan 0.000 0.445 177 I N -0.491 119.971 120.570 -0.180 0.000 2.286 177 I HA -0.229 3.943 4.170 0.003 0.000 0.248 177 I C 2.706 178.556 176.117 -0.446 0.000 1.115 177 I CA 1.359 62.429 61.300 -0.384 0.000 1.392 177 I CB -0.284 37.368 38.000 -0.579 0.000 1.065 177 I HN 0.248 nan 8.210 nan 0.000 0.418 178 S N 0.536 116.040 115.700 -0.327 0.000 2.359 178 S HA -0.170 4.302 4.470 0.003 0.000 0.224 178 S C 1.828 176.290 174.600 -0.230 0.000 1.035 178 S CA 1.559 59.588 58.200 -0.286 0.000 1.018 178 S CB -0.325 62.612 63.200 -0.439 0.000 0.876 178 S HN 0.262 nan 8.310 nan 0.000 0.448 179 F N 0.595 120.466 119.950 -0.133 0.000 2.134 179 F HA 0.000 4.529 4.527 0.003 0.000 0.299 179 F C 1.916 177.647 175.800 -0.115 0.000 1.097 179 F CA 0.727 58.648 58.000 -0.132 0.000 1.264 179 F CB -0.810 38.080 39.000 -0.184 0.000 1.001 179 F HN 0.149 nan 8.300 nan 0.000 0.479 180 F N -0.893 119.110 119.950 0.089 0.000 2.095 180 F HA -0.226 4.302 4.527 0.003 0.000 0.298 180 F C 2.293 178.191 175.800 0.163 0.000 1.104 180 F CA 1.233 59.266 58.000 0.054 0.000 1.232 180 F CB -1.033 37.916 39.000 -0.086 0.000 0.987 180 F HN -0.126 nan 8.300 nan 0.000 0.475 181 F N 0.211 120.277 119.950 0.193 0.000 2.084 181 F HA -0.156 4.372 4.527 0.003 0.000 0.296 181 F C 2.647 178.486 175.800 0.065 0.000 1.111 181 F CA 1.582 59.638 58.000 0.093 0.000 1.224 181 F CB -1.802 37.213 39.000 0.025 0.000 0.991 181 F HN -0.132 nan 8.300 nan 0.000 0.471 182 T N -0.238 114.460 114.554 0.240 0.000 2.788 182 T HA -0.237 4.115 4.350 0.003 0.000 0.268 182 T C 1.760 176.545 174.700 0.142 0.000 1.044 182 T CA 1.605 63.787 62.100 0.136 0.000 1.139 182 T CB -0.554 68.345 68.868 0.053 0.000 0.867 182 T HN 0.222 nan 8.240 nan 0.000 0.454 183 N N 1.419 120.218 118.700 0.166 0.000 2.084 183 N HA -0.066 4.676 4.740 0.003 0.000 0.190 183 N C 1.960 177.553 175.510 0.138 0.000 1.030 183 N CA 1.479 54.611 53.050 0.136 0.000 0.849 183 N CB -0.426 38.135 38.487 0.123 0.000 1.012 183 N HN 0.327 nan 8.380 nan 0.000 0.423 184 A N 0.252 123.179 122.820 0.179 0.000 1.933 184 A HA -0.075 4.247 4.320 0.003 0.000 0.218 184 A C 2.119 179.773 177.584 0.116 0.000 1.175 184 A CA 1.358 53.487 52.037 0.153 0.000 0.628 184 A CB -0.890 18.219 19.000 0.180 0.000 0.814 184 A HN 0.456 nan 8.150 nan 0.000 0.444 185 L N -0.160 121.133 121.223 0.117 0.000 2.017 185 L HA -0.030 4.312 4.340 0.003 0.000 0.208 185 L C 2.528 179.462 176.870 0.107 0.000 1.073 185 L CA 2.460 57.359 54.840 0.098 0.000 0.745 185 L CB -1.036 41.078 42.059 0.091 0.000 0.894 185 L HN 0.289 nan 8.230 nan 0.000 0.432 186 A N -0.633 122.246 122.820 0.099 0.000 1.930 186 A HA -0.140 4.181 4.320 0.003 0.000 0.217 186 A C 2.243 179.875 177.584 0.080 0.000 1.175 186 A CA 1.657 53.740 52.037 0.076 0.000 0.627 186 A CB -0.992 18.033 19.000 0.041 0.000 0.815 186 A HN 0.522 nan 8.150 nan 0.000 0.443 187 L N -0.208 121.067 121.223 0.087 0.000 2.046 187 L HA -0.070 4.271 4.340 0.003 0.000 0.208 187 L C 2.616 179.545 176.870 0.099 0.000 1.077 187 L CA 2.149 57.048 54.840 0.099 0.000 0.747 187 L CB -0.709 41.406 42.059 0.093 0.000 0.896 187 L HN 0.333 nan 8.230 nan 0.000 0.432 188 A N -0.905 121.968 122.820 0.089 0.000 1.873 188 A HA -0.128 4.194 4.320 0.003 0.000 0.215 188 A C 2.125 179.761 177.584 0.087 0.000 1.186 188 A CA 1.668 53.750 52.037 0.075 0.000 0.616 188 A CB -0.837 18.206 19.000 0.072 0.000 0.823 188 A HN 0.390 nan 8.150 nan 0.000 0.442 189 L N -0.579 120.720 121.223 0.126 0.000 2.012 189 L HA -0.168 4.174 4.340 0.003 0.000 0.210 189 L C 2.393 179.331 176.870 0.113 0.000 1.073 189 L CA 2.478 57.426 54.840 0.180 0.000 0.748 189 L CB -1.495 40.709 42.059 0.241 0.000 0.891 189 L HN 0.689 nan 8.230 nan 0.000 0.431 190 H N -0.749 118.301 119.070 -0.034 0.000 2.321 190 H HA -0.092 4.465 4.556 0.003 0.000 0.300 190 H C 2.077 177.376 175.328 -0.048 0.000 1.087 190 H CA 1.793 57.786 56.048 -0.092 0.000 1.319 190 H CB -0.499 29.174 29.762 -0.148 0.000 1.379 190 H HN 0.280 nan 8.280 nan 0.000 0.501 191 G N -0.071 108.647 108.800 -0.137 0.000 2.446 191 G HA2 -0.276 3.685 3.960 0.003 0.000 0.217 191 G HA3 -0.276 3.685 3.960 0.003 0.000 0.217 191 G C 1.939 176.753 174.900 -0.143 0.000 1.168 191 G CA 1.253 46.248 45.100 -0.176 0.000 0.771 191 G HN 0.638 nan 8.290 nan 0.000 0.551 192 A N 0.208 122.986 122.820 -0.069 0.000 1.902 192 A HA 0.087 4.409 4.320 0.003 0.000 0.217 192 A C 2.359 179.881 177.584 -0.104 0.000 1.181 192 A CA 1.674 53.674 52.037 -0.061 0.000 0.623 192 A CB -0.446 18.551 19.000 -0.004 0.000 0.818 192 A HN 0.400 nan 8.150 nan 0.000 0.443 193 L N -0.043 121.132 121.223 -0.079 0.000 1.994 193 L HA -0.112 4.230 4.340 0.003 0.000 0.208 193 L C 2.469 179.264 176.870 -0.124 0.000 1.071 193 L CA 1.942 56.729 54.840 -0.088 0.000 0.745 193 L CB -0.656 41.414 42.059 0.019 0.000 0.892 193 L HN 0.171 nan 8.230 nan 0.000 0.431 194 V N -0.312 119.496 119.914 -0.176 0.000 2.255 194 V HA -0.332 3.790 4.120 0.003 0.000 0.247 194 V C 2.594 178.614 176.094 -0.123 0.000 1.051 194 V CA 2.140 64.346 62.300 -0.156 0.000 1.018 194 V CB -0.610 31.067 31.823 -0.243 0.000 0.641 194 V HN 0.433 nan 8.190 nan 0.000 0.445 195 L N 0.878 122.022 121.223 -0.130 0.000 2.079 195 L HA -0.182 4.160 4.340 0.003 0.000 0.210 195 L C 2.704 179.512 176.870 -0.104 0.000 1.081 195 L CA 1.939 56.718 54.840 -0.101 0.000 0.752 195 L CB -0.758 41.247 42.059 -0.089 0.000 0.896 195 L HN 0.587 nan 8.230 nan 0.000 0.433 196 S N -0.317 115.304 115.700 -0.132 0.000 2.423 196 S HA -0.085 4.386 4.470 0.003 0.000 0.231 196 S C 2.008 176.524 174.600 -0.140 0.000 1.014 196 S CA 0.745 58.852 58.200 -0.155 0.000 0.965 196 S CB -0.160 62.890 63.200 -0.249 0.000 0.785 196 S HN 0.354 nan 8.310 nan 0.000 0.495 197 A N 1.473 124.221 122.820 -0.119 0.000 1.935 197 A HA 0.639 4.960 4.320 0.003 0.000 0.214 197 A C 2.401 179.929 177.584 -0.093 0.000 1.178 197 A CA 0.957 52.935 52.037 -0.099 0.000 0.640 197 A CB -1.122 17.845 19.000 -0.054 0.000 0.825 197 A HN 0.807 nan 8.150 nan 0.000 0.447 198 A N -0.463 122.310 122.820 -0.078 0.000 2.067 198 A HA 0.045 4.367 4.320 0.003 0.000 0.217 198 A C 0.849 178.395 177.584 -0.065 0.000 1.156 198 A CA 0.654 52.653 52.037 -0.065 0.000 0.683 198 A CB -0.138 18.829 19.000 -0.056 0.000 0.808 198 A HN 0.455 nan 8.150 nan 0.000 0.455 199 N N 0.872 119.528 118.700 -0.072 0.000 2.813 199 N HA 0.218 4.960 4.740 0.003 0.000 0.282 199 N C -2.938 172.529 175.510 -0.072 0.000 1.748 199 N CA -0.824 52.188 53.050 -0.064 0.000 0.860 199 N CB 1.250 39.703 38.487 -0.057 0.000 1.204 199 N HN 0.361 nan 8.380 nan 0.000 0.490 200 P HA 0.057 nan 4.420 nan 0.000 0.282 200 P C -0.065 177.198 177.300 -0.060 0.000 1.286 200 P CA -0.123 62.927 63.100 -0.083 0.000 0.777 200 P CB 1.144 32.784 31.700 -0.100 0.000 1.184 201 E N -0.154 120.015 120.200 -0.052 0.000 2.442 201 E HA -0.044 4.307 4.350 0.003 0.000 0.262 201 E C 0.533 177.113 176.600 -0.033 0.000 1.004 201 E CA 0.065 56.443 56.400 -0.037 0.000 0.928 201 E CB 0.178 29.862 29.700 -0.027 0.000 0.937 201 E HN 0.281 nan 8.360 nan 0.000 0.446 202 K N 1.258 121.642 120.400 -0.027 0.000 2.511 202 K HA -0.178 4.143 4.320 0.003 0.000 0.277 202 K C 0.897 177.484 176.600 -0.021 0.000 1.025 202 K CA 1.185 57.458 56.287 -0.023 0.000 1.112 202 K CB -0.150 32.340 32.500 -0.018 0.000 0.859 202 K HN 0.798 nan 8.250 nan 0.000 0.485 203 G N 3.108 111.895 108.800 -0.022 0.000 2.225 203 G HA2 -0.279 3.682 3.960 0.003 0.000 0.254 203 G HA3 -0.279 3.682 3.960 0.003 0.000 0.254 203 G C -0.022 174.864 174.900 -0.023 0.000 0.988 203 G CA 0.371 45.459 45.100 -0.020 0.000 0.625 203 G HN 0.609 nan 8.290 nan 0.000 0.527 204 K N 0.911 121.293 120.400 -0.031 0.000 2.107 204 K HA 0.441 4.763 4.320 0.003 0.000 0.251 204 K C 0.418 176.990 176.600 -0.047 0.000 1.012 204 K CA -0.454 55.810 56.287 -0.038 0.000 0.920 204 K CB 0.778 33.250 32.500 -0.047 0.000 1.033 204 K HN 0.412 nan 8.250 nan 0.000 0.478 205 E N 1.296 121.465 120.200 -0.052 0.000 2.373 205 E HA 0.027 4.379 4.350 0.003 0.000 0.263 205 E C -0.132 176.417 176.600 -0.086 0.000 1.073 205 E CA -0.226 56.141 56.400 -0.055 0.000 0.894 205 E CB 0.768 30.442 29.700 -0.044 0.000 1.008 205 E HN 0.344 nan 8.360 nan 0.000 0.420 206 M N 2.640 122.196 119.600 -0.073 0.000 2.260 206 M HA -0.018 4.464 4.480 0.003 0.000 0.348 206 M C 0.013 176.236 176.300 -0.129 0.000 1.342 206 M CA 0.193 55.442 55.300 -0.086 0.000 1.040 206 M CB 0.304 32.871 32.600 -0.056 0.000 1.810 206 M HN 0.294 nan 8.290 nan 0.000 0.453 207 R N 2.133 122.521 120.500 -0.187 0.000 2.738 207 R HA 0.388 4.730 4.340 0.003 0.000 0.275 207 R C 0.041 176.284 176.300 -0.094 0.000 1.121 207 R CA 0.021 55.926 56.100 -0.325 0.000 1.207 207 R CB 0.533 30.609 30.300 -0.373 0.000 1.141 207 R HN 0.796 nan 8.270 nan 0.000 0.571 208 T N -2.746 111.873 114.554 0.107 0.000 2.949 208 T HA 0.438 4.790 4.350 0.003 0.000 0.287 208 T C -1.989 172.824 174.700 0.190 0.000 1.034 208 T CA -1.982 60.232 62.100 0.190 0.000 1.018 208 T CB 1.801 70.812 68.868 0.238 0.000 1.135 208 T HN 0.231 nan 8.240 nan 0.000 0.532 209 P HA -0.022 nan 4.420 nan 0.000 0.219 209 P C 0.577 177.922 177.300 0.076 0.000 1.146 209 P CA 0.944 64.090 63.100 0.076 0.000 0.808 209 P CB -0.052 31.676 31.700 0.046 0.000 0.779 210 D N -2.073 118.365 120.400 0.064 0.000 2.178 210 D HA -0.147 4.494 4.640 0.003 0.000 0.202 210 D C 1.678 177.955 176.300 -0.039 0.000 0.974 210 D CA 1.234 55.223 54.000 -0.018 0.000 0.841 210 D CB -0.792 39.956 40.800 -0.087 0.000 0.953 210 D HN 0.355 nan 8.370 nan 0.000 0.478 211 H N 0.409 119.508 119.070 0.047 0.000 2.428 211 H HA 0.053 4.611 4.556 0.003 0.000 0.296 211 H C 1.860 177.262 175.328 0.123 0.000 1.062 211 H CA 1.030 57.121 56.048 0.072 0.000 1.350 211 H CB 0.100 29.890 29.762 0.046 0.000 1.403 211 H HN 0.223 nan 8.280 nan 0.000 0.533 212 E N 0.373 120.703 120.200 0.216 0.000 2.051 212 E HA -0.169 4.182 4.350 0.003 0.000 0.192 212 E C 1.465 178.208 176.600 0.239 0.000 0.991 212 E CA 1.243 57.765 56.400 0.204 0.000 0.799 212 E CB 0.064 29.832 29.700 0.113 0.000 0.748 212 E HN 0.528 nan 8.360 nan 0.000 0.449 213 D N 0.138 120.616 120.400 0.129 0.000 2.097 213 D HA -0.116 4.526 4.640 0.003 0.000 0.195 213 D C 2.036 178.400 176.300 0.107 0.000 0.989 213 D CA 1.384 55.432 54.000 0.081 0.000 0.827 213 D CB -0.492 40.313 40.800 0.008 0.000 0.966 213 D HN 0.108 nan 8.370 nan 0.000 0.456 214 T N 0.932 115.542 114.554 0.092 0.000 2.746 214 T HA -0.162 4.189 4.350 0.003 0.000 0.267 214 T C 1.709 176.474 174.700 0.109 0.000 1.039 214 T CA 0.738 62.878 62.100 0.067 0.000 1.142 214 T CB -0.505 68.380 68.868 0.028 0.000 0.866 214 T HN 0.107 nan 8.240 nan 0.000 0.444 215 F N 1.179 121.178 119.950 0.081 0.000 2.043 215 F HA -0.117 4.412 4.527 0.003 0.000 0.297 215 F C 1.856 177.695 175.800 0.065 0.000 1.121 215 F CA 1.214 59.264 58.000 0.083 0.000 1.199 215 F CB -0.634 38.443 39.000 0.129 0.000 0.968 215 F HN 0.094 nan 8.300 nan 0.000 0.478 216 F N 0.355 120.251 119.950 -0.089 0.000 2.234 216 F HA -0.051 4.478 4.527 0.003 0.000 0.299 216 F C 2.577 178.277 175.800 -0.166 0.000 1.087 216 F CA 1.347 59.237 58.000 -0.184 0.000 1.340 216 F CB -0.450 38.555 39.000 0.008 0.000 1.031 216 F HN -0.148 nan 8.300 nan 0.000 0.500 217 R N 0.445 120.963 120.500 0.030 0.000 2.066 217 R HA -0.133 4.208 4.340 0.003 0.000 0.232 217 R C 1.956 178.206 176.300 -0.083 0.000 1.131 217 R CA 1.733 57.833 56.100 -0.001 0.000 0.955 217 R CB -0.564 29.741 30.300 0.008 0.000 0.851 217 R HN 0.062 nan 8.270 nan 0.000 0.432 218 D N -0.065 120.256 120.400 -0.131 0.000 2.149 218 D HA -0.168 4.473 4.640 0.003 0.000 0.198 218 D C 1.709 177.859 176.300 -0.249 0.000 0.990 218 D CA 0.946 54.850 54.000 -0.160 0.000 0.839 218 D CB -0.086 40.624 40.800 -0.150 0.000 0.948 218 D HN 0.108 nan 8.370 nan 0.000 0.460 219 L N 0.126 121.087 121.223 -0.437 0.000 2.023 219 L HA -0.088 4.253 4.340 0.003 0.000 0.205 219 L C 1.953 178.618 176.870 -0.340 0.000 1.073 219 L CA 1.324 55.856 54.840 -0.512 0.000 0.745 219 L CB 0.003 41.495 42.059 -0.946 0.000 0.900 219 L HN 0.067 nan 8.230 nan 0.000 0.435 220 V N -4.575 115.171 119.914 -0.280 0.000 3.432 220 V HA 0.588 4.710 4.120 0.003 0.000 0.298 220 V C 1.096 177.189 176.094 -0.003 0.000 1.464 220 V CA 0.214 62.442 62.300 -0.120 0.000 1.046 220 V CB -0.184 31.594 31.823 -0.074 0.000 0.887 220 V HN 0.517 nan 8.190 nan 0.000 0.441 221 G N -0.148 108.654 108.800 0.004 0.000 2.149 221 G HA2 -0.279 3.683 3.960 0.003 0.000 0.235 221 G HA3 -0.279 3.683 3.960 0.003 0.000 0.235 221 G C -0.447 174.570 174.900 0.195 0.000 1.018 221 G CA 0.609 45.748 45.100 0.064 0.000 0.728 221 G HN 1.504 nan 8.290 nan 0.000 0.508 222 Y N -0.702 119.632 120.300 0.056 0.000 2.620 222 Y HA 0.582 5.133 4.550 0.003 0.000 0.331 222 Y C -1.074 174.926 175.900 0.166 0.000 1.173 222 Y CA -0.581 57.572 58.100 0.089 0.000 1.076 222 Y CB 1.348 39.855 38.460 0.078 0.000 1.336 222 Y HN 0.722 nan 8.280 nan 0.000 0.459 223 S N 5.783 120.976 115.700 -0.843 0.000 2.677 223 S HA 0.414 4.886 4.470 0.003 0.000 0.283 223 S C 0.042 174.023 174.600 -1.032 0.000 1.159 223 S CA -0.582 57.257 58.200 -0.602 0.000 1.001 223 S CB 0.982 64.032 63.200 -0.250 0.000 1.032 223 S HN 0.849 nan 8.310 nan 0.000 0.487 224 I N 4.348 124.532 120.570 -0.642 0.000 2.617 224 I HA 0.286 4.458 4.170 0.003 0.000 0.256 224 I C 0.937 176.936 176.117 -0.197 0.000 1.167 224 I CA 1.520 62.631 61.300 -0.314 0.000 1.469 224 I CB -0.198 37.790 38.000 -0.021 0.000 1.098 224 I HN 1.016 nan 8.210 nan 0.000 0.436 225 G N -0.334 108.345 108.800 -0.201 0.000 2.619 225 G HA2 -0.254 3.708 3.960 0.003 0.000 0.686 225 G HA3 -0.254 3.708 3.960 0.003 0.000 0.686 225 G C 0.461 175.319 174.900 -0.070 0.000 1.256 225 G CA -0.087 44.947 45.100 -0.110 0.000 0.826 225 G HN 0.289 nan 8.290 nan 0.000 0.619 226 T N -1.127 113.420 114.554 -0.012 0.000 2.788 226 T HA -0.109 4.243 4.350 0.003 0.000 0.268 226 T C 2.442 177.219 174.700 0.128 0.000 1.044 226 T CA 2.338 64.476 62.100 0.064 0.000 1.139 226 T CB -0.113 68.812 68.868 0.095 0.000 0.867 226 T HN 1.359 nan 8.240 nan 0.000 0.454 227 L N 2.019 123.276 121.223 0.057 0.000 2.044 227 L HA 0.363 4.705 4.340 0.003 0.000 0.205 227 L C 2.766 179.655 176.870 0.032 0.000 1.075 227 L CA 2.032 56.903 54.840 0.051 0.000 0.747 227 L CB -1.306 40.757 42.059 0.006 0.000 0.903 227 L HN 0.365 nan 8.230 nan 0.000 0.435 228 G N -0.319 108.476 108.800 -0.008 0.000 2.442 228 G HA2 -0.306 3.655 3.960 0.003 0.000 0.219 228 G HA3 -0.306 3.655 3.960 0.003 0.000 0.219 228 G C 1.614 176.466 174.900 -0.079 0.000 1.141 228 G CA 1.016 46.101 45.100 -0.024 0.000 0.763 228 G HN 0.429 nan 8.290 nan 0.000 0.554 229 I N 0.477 120.944 120.570 -0.172 0.000 2.226 229 I HA -0.090 4.082 4.170 0.003 0.000 0.245 229 I C 2.437 178.291 176.117 -0.438 0.000 1.100 229 I CA 1.382 62.474 61.300 -0.347 0.000 1.374 229 I CB -0.391 37.291 38.000 -0.531 0.000 1.057 229 I HN 0.289 nan 8.210 nan 0.000 0.413 230 H N -0.682 118.235 119.070 -0.254 0.000 2.428 230 H HA 0.002 4.560 4.556 0.003 0.000 0.296 230 H C 2.348 177.598 175.328 -0.130 0.000 1.062 230 H CA 1.336 57.255 56.048 -0.215 0.000 1.350 230 H CB -0.119 29.535 29.762 -0.181 0.000 1.403 230 H HN 0.181 nan 8.280 nan 0.000 0.533 231 R N 0.068 120.568 120.500 0.000 0.000 2.081 231 R HA -0.101 4.241 4.340 0.003 0.000 0.235 231 R C 2.004 178.291 176.300 -0.023 0.000 1.131 231 R CA 0.897 56.993 56.100 -0.006 0.000 0.960 231 R CB -0.339 29.961 30.300 -0.001 0.000 0.856 231 R HN 0.207 nan 8.270 nan 0.000 0.436 232 L N -0.090 121.107 121.223 -0.044 0.000 2.017 232 L HA -0.012 4.329 4.340 0.003 0.000 0.208 232 L C 2.074 178.921 176.870 -0.037 0.000 1.073 232 L CA 2.352 57.173 54.840 -0.031 0.000 0.745 232 L CB -1.138 40.898 42.059 -0.038 0.000 0.894 232 L HN 0.258 nan 8.230 nan 0.000 0.432 233 G N -0.444 108.308 108.800 -0.080 0.000 2.440 233 G HA2 -0.309 3.653 3.960 0.003 0.000 0.218 233 G HA3 -0.309 3.653 3.960 0.003 0.000 0.218 233 G C 1.589 176.465 174.900 -0.040 0.000 1.154 233 G CA 1.103 46.166 45.100 -0.061 0.000 0.767 233 G HN 0.423 nan 8.290 nan 0.000 0.552 234 L N 0.221 121.421 121.223 -0.038 0.000 2.072 234 L HA 0.176 4.517 4.340 0.003 0.000 0.205 234 L C 2.429 179.236 176.870 -0.105 0.000 1.079 234 L CA 1.150 55.961 54.840 -0.049 0.000 0.752 234 L CB -0.391 41.665 42.059 -0.006 0.000 0.906 234 L HN 0.174 nan 8.230 nan 0.000 0.436 235 L N -0.887 120.286 121.223 -0.082 0.000 2.046 235 L HA -0.203 4.139 4.340 0.003 0.000 0.208 235 L C 2.425 179.194 176.870 -0.169 0.000 1.077 235 L CA 1.893 56.662 54.840 -0.118 0.000 0.747 235 L CB -0.485 41.543 42.059 -0.051 0.000 0.896 235 L HN 0.366 nan 8.230 nan 0.000 0.432 236 L N -0.785 120.397 121.223 -0.069 0.000 2.056 236 L HA -0.199 4.143 4.340 0.003 0.000 0.207 236 L C 2.643 179.427 176.870 -0.143 0.000 1.078 236 L CA 1.209 56.048 54.840 -0.001 0.000 0.749 236 L CB -0.623 41.511 42.059 0.125 0.000 0.901 236 L HN 0.207 nan 8.230 nan 0.000 0.433 237 S N 0.076 115.694 115.700 -0.136 0.000 2.353 237 S HA -0.156 4.316 4.470 0.003 0.000 0.222 237 S C 1.870 176.317 174.600 -0.254 0.000 1.035 237 S CA 1.259 59.357 58.200 -0.170 0.000 1.025 237 S CB -0.264 62.883 63.200 -0.090 0.000 0.902 237 S HN 0.147 nan 8.310 nan 0.000 0.440 238 L N 1.587 122.623 121.223 -0.313 0.000 2.083 238 L HA 0.017 4.358 4.340 0.003 0.000 0.209 238 L C 2.457 179.174 176.870 -0.254 0.000 1.083 238 L CA 1.434 56.010 54.840 -0.439 0.000 0.752 238 L CB -1.308 40.233 42.059 -0.863 0.000 0.899 238 L HN 0.192 nan 8.230 nan 0.000 0.433 239 S N -0.633 114.831 115.700 -0.394 0.000 2.383 239 S HA -0.116 4.356 4.470 0.003 0.000 0.227 239 S C 2.165 176.585 174.600 -0.300 0.000 1.026 239 S CA 0.951 58.846 58.200 -0.509 0.000 0.981 239 S CB -0.277 62.098 63.200 -1.375 0.000 0.818 239 S HN 0.501 nan 8.310 nan 0.000 0.472 240 A N 1.126 123.709 122.820 -0.395 0.000 1.877 240 A HA -0.050 4.272 4.320 0.003 0.000 0.216 240 A C 2.304 179.736 177.584 -0.253 0.000 1.186 240 A CA 1.562 53.337 52.037 -0.436 0.000 0.620 240 A CB -0.863 17.417 19.000 -1.200 0.000 0.822 240 A HN 0.352 nan 8.150 nan 0.000 0.443 241 V N -1.149 118.676 119.914 -0.148 0.000 2.548 241 V HA -0.185 3.936 4.120 0.003 0.000 0.249 241 V C 2.255 178.436 176.094 0.145 0.000 1.055 241 V CA 1.837 64.196 62.300 0.097 0.000 1.065 241 V CB -0.962 30.958 31.823 0.161 0.000 0.681 241 V HN 0.638 nan 8.190 nan 0.000 0.462 242 F N 0.689 120.652 119.950 0.021 0.000 2.102 242 F HA -0.177 4.351 4.527 0.003 0.000 0.298 242 F C 1.968 177.662 175.800 -0.177 0.000 1.105 242 F CA 1.737 59.687 58.000 -0.084 0.000 1.239 242 F CB -0.409 38.483 39.000 -0.179 0.000 0.991 242 F HN 0.150 nan 8.300 nan 0.000 0.474 243 F N 0.243 120.148 119.950 -0.074 0.000 2.407 243 F HA -0.088 4.441 4.527 0.003 0.000 0.299 243 F C 2.576 178.304 175.800 -0.120 0.000 1.097 243 F CA 1.209 59.120 58.000 -0.149 0.000 1.422 243 F CB -0.957 38.091 39.000 0.080 0.000 1.067 243 F HN -0.070 nan 8.300 nan 0.000 0.539 244 S N 0.126 115.901 115.700 0.125 0.000 2.343 244 S HA -0.195 4.277 4.470 0.003 0.000 0.219 244 S C 2.453 177.099 174.600 0.077 0.000 1.033 244 S CA 1.197 59.492 58.200 0.158 0.000 1.014 244 S CB -0.815 62.535 63.200 0.250 0.000 0.915 244 S HN 0.359 nan 8.310 nan 0.000 0.435 245 A N 1.261 124.079 122.820 -0.003 0.000 1.940 245 A HA -0.103 4.218 4.320 0.003 0.000 0.219 245 A C 2.142 179.657 177.584 -0.116 0.000 1.176 245 A CA 1.567 53.587 52.037 -0.029 0.000 0.631 245 A CB -0.760 18.200 19.000 -0.066 0.000 0.814 245 A HN 0.416 nan 8.150 nan 0.000 0.446 246 L N 0.519 121.557 121.223 -0.308 0.000 2.046 246 L HA -0.190 4.152 4.340 0.003 0.000 0.208 246 L C 2.695 179.487 176.870 -0.130 0.000 1.077 246 L CA 2.457 57.105 54.840 -0.320 0.000 0.747 246 L CB -0.802 40.924 42.059 -0.556 0.000 0.896 246 L HN 0.669 nan 8.230 nan 0.000 0.432 247 C N -1.335 117.927 119.300 -0.062 0.000 2.432 247 C HA -0.066 4.396 4.460 0.003 0.000 0.280 247 C C 2.397 177.428 174.990 0.068 0.000 1.353 247 C CA 0.384 59.367 59.018 -0.057 0.000 1.766 247 C CB -0.863 26.864 27.740 -0.020 0.000 1.924 247 C HN 0.582 nan 8.230 nan 0.000 0.509 248 M N 0.430 120.108 119.600 0.131 0.000 2.299 248 M HA 0.184 4.666 4.480 0.003 0.000 0.264 248 M C 2.104 178.485 176.300 0.134 0.000 1.095 248 M CA 0.885 56.305 55.300 0.200 0.000 1.165 248 M CB -1.353 31.386 32.600 0.232 0.000 1.349 248 M HN 0.414 nan 8.290 nan 0.000 0.446 249 I N 1.841 122.460 120.570 0.081 0.000 2.399 249 I HA -0.246 3.926 4.170 0.003 0.000 0.254 249 I C 2.017 178.153 176.117 0.032 0.000 1.146 249 I CA 1.241 62.578 61.300 0.061 0.000 1.412 249 I CB -0.258 37.751 38.000 0.015 0.000 1.076 249 I HN 0.342 nan 8.210 nan 0.000 0.432 250 I N -3.546 117.041 120.570 0.028 0.000 3.603 250 I HA 0.107 4.278 4.170 0.003 0.000 0.297 250 I C 0.349 176.484 176.117 0.031 0.000 1.269 250 I CA 0.107 61.420 61.300 0.023 0.000 1.361 250 I CB -0.838 37.184 38.000 0.036 0.000 1.063 250 I HN -0.080 nan 8.210 nan 0.000 0.448 251 T N 2.747 117.342 114.554 0.068 0.000 2.729 251 T HA 0.494 4.846 4.350 0.003 0.000 0.296 251 T C 1.009 175.637 174.700 -0.121 0.000 0.928 251 T CA 0.521 62.607 62.100 -0.024 0.000 1.045 251 T CB 1.012 69.928 68.868 0.081 0.000 0.902 251 T HN 0.666 nan 8.240 nan 0.000 0.500 252 G N 2.938 111.605 108.800 -0.223 0.000 2.175 252 G HA2 -0.317 3.645 3.960 0.003 0.000 0.244 252 G HA3 -0.317 3.645 3.960 0.003 0.000 0.244 252 G C 0.912 175.757 174.900 -0.092 0.000 0.982 252 G CA 0.855 45.917 45.100 -0.064 0.000 0.641 252 G HN 0.893 nan 8.290 nan 0.000 0.527 253 T N -1.935 112.465 114.554 -0.258 0.000 3.098 253 T HA 0.437 4.789 4.350 0.003 0.000 0.246 253 T C 2.283 176.839 174.700 -0.240 0.000 0.983 253 T CA 1.239 63.278 62.100 -0.101 0.000 1.094 253 T CB -0.173 68.675 68.868 -0.033 0.000 1.035 253 T HN 1.137 nan 8.240 nan 0.000 0.456 254 I N -4.012 116.311 120.570 -0.411 0.000 4.327 254 I HA 0.528 4.700 4.170 0.003 0.000 0.331 254 I C 0.079 175.883 176.117 -0.522 0.000 1.348 254 I CA -0.901 60.210 61.300 -0.315 0.000 1.152 254 I CB 0.821 38.788 38.000 -0.056 0.000 1.151 254 I HN 0.235 nan 8.210 nan 0.000 0.410 255 W N 1.648 122.338 121.300 -1.016 0.000 2.781 255 W HA 0.401 5.063 4.660 0.003 0.000 0.333 255 W C -1.515 174.356 176.519 -1.081 0.000 1.047 255 W CA -0.594 56.193 57.345 -0.929 0.000 1.236 255 W CB 1.999 30.883 29.460 -0.960 0.000 1.394 255 W HN 0.001 nan 8.180 nan 0.000 0.466 256 F N 1.103 120.473 119.950 -0.967 0.000 2.819 256 F HA 0.127 4.656 4.527 0.003 0.000 0.325 256 F C 1.203 176.745 175.800 -0.430 0.000 1.041 256 F CA -0.141 57.591 58.000 -0.447 0.000 1.184 256 F CB -0.105 38.709 39.000 -0.310 0.000 1.019 256 F HN -0.022 nan 8.300 nan 0.000 0.590 257 D N 0.359 120.316 120.400 -0.739 0.000 2.403 257 D HA 0.099 4.740 4.640 0.003 0.000 0.278 257 D C 0.290 176.682 176.300 0.154 0.000 1.230 257 D CA -0.072 53.753 54.000 -0.292 0.000 1.062 257 D CB 0.065 40.666 40.800 -0.331 0.000 1.119 257 D HN -0.078 nan 8.370 nan 0.000 0.557 258 Q N -0.107 119.862 119.800 0.281 0.000 2.293 258 Q HA 0.022 4.364 4.340 0.003 0.000 0.263 258 Q C 0.821 177.219 176.000 0.663 0.000 1.002 258 Q CA -0.018 56.039 55.803 0.422 0.000 0.910 258 Q CB 0.547 29.450 28.738 0.276 0.000 1.185 258 Q HN 0.535 nan 8.270 nan 0.000 0.401 259 W N 2.152 123.819 121.300 0.611 0.000 2.325 259 W HA -0.234 4.428 4.660 0.003 0.000 0.299 259 W C 2.027 178.747 176.519 0.335 0.000 1.215 259 W CA 0.983 58.498 57.345 0.284 0.000 1.244 259 W CB 0.029 29.526 29.460 0.061 0.000 1.140 259 W HN 0.548 nan 8.180 nan 0.000 0.523 260 V N 0.868 121.060 119.914 0.463 0.000 2.469 260 V HA -0.298 3.824 4.120 0.003 0.000 0.251 260 V C 1.574 177.867 176.094 0.333 0.000 1.064 260 V CA 2.488 64.809 62.300 0.035 0.000 1.066 260 V CB -0.480 31.006 31.823 -0.561 0.000 0.667 260 V HN 0.075 nan 8.190 nan 0.000 0.461 261 D N -1.289 119.359 120.400 0.413 0.000 2.269 261 D HA -0.177 4.465 4.640 0.003 0.000 0.208 261 D C 1.568 178.170 176.300 0.504 0.000 0.963 261 D CA 1.277 55.527 54.000 0.418 0.000 0.864 261 D CB -0.326 40.719 40.800 0.408 0.000 0.936 261 D HN 0.806 nan 8.370 nan 0.000 0.505 262 W N 0.840 122.314 121.300 0.289 0.000 2.325 262 W HA -0.221 4.441 4.660 0.003 0.000 0.299 262 W C 1.257 177.891 176.519 0.191 0.000 1.215 262 W CA 1.132 58.476 57.345 -0.002 0.000 1.244 262 W CB -0.651 28.445 29.460 -0.606 0.000 1.140 262 W HN -0.033 nan 8.180 nan 0.000 0.523 263 W N 0.832 122.294 121.300 0.269 0.000 2.848 263 W HA -0.119 4.543 4.660 0.003 0.000 0.241 263 W C 2.232 178.636 176.519 -0.191 0.000 1.289 263 W CA 0.698 58.024 57.345 -0.030 0.000 1.396 263 W CB -0.767 28.774 29.460 0.136 0.000 1.138 263 W HN -0.068 nan 8.180 nan 0.000 0.677 264 Q N 0.214 120.075 119.800 0.103 0.000 2.224 264 Q HA -0.181 4.161 4.340 0.003 0.000 0.203 264 Q C 2.155 178.132 176.000 -0.038 0.000 0.970 264 Q CA 1.509 57.345 55.803 0.054 0.000 0.865 264 Q CB -1.127 27.678 28.738 0.111 0.000 0.922 264 Q HN 0.715 nan 8.270 nan 0.000 0.445 265 W N -0.487 120.730 121.300 -0.138 0.000 2.342 265 W HA -0.198 4.463 4.660 0.003 0.000 0.297 265 W C 1.559 178.052 176.519 -0.043 0.000 1.213 265 W CA 0.627 57.874 57.345 -0.164 0.000 1.251 265 W CB -1.339 27.908 29.460 -0.355 0.000 1.136 265 W HN 0.247 nan 8.180 nan 0.000 0.526 266 W N 2.510 122.929 121.300 -1.468 0.000 2.409 266 W HA -0.131 4.530 4.660 0.003 0.000 0.299 266 W C 2.049 178.367 176.519 -0.334 0.000 1.203 266 W CA 2.107 58.706 57.345 -1.244 0.000 1.298 266 W CB -0.690 27.999 29.460 -1.286 0.000 1.127 266 W HN -0.217 nan 8.180 nan 0.000 0.528 267 V N 1.953 121.803 119.914 -0.106 0.000 2.427 267 V HA -0.238 3.884 4.120 0.003 0.000 0.248 267 V C 2.161 178.224 176.094 -0.052 0.000 1.051 267 V CA 1.738 63.993 62.300 -0.074 0.000 1.048 267 V CB -0.810 31.005 31.823 -0.014 0.000 0.666 267 V HN -0.071 nan 8.190 nan 0.000 0.456 268 K N 0.070 120.418 120.400 -0.086 0.000 2.487 268 K HA 0.147 4.469 4.320 0.003 0.000 0.192 268 K C 0.284 176.740 176.600 -0.240 0.000 1.027 268 K CA -0.206 56.022 56.287 -0.098 0.000 1.054 268 K CB -0.517 31.956 32.500 -0.045 0.000 0.824 268 K HN 0.247 nan 8.250 nan 0.000 0.510 269 L N 2.189 123.149 121.223 -0.438 0.000 2.628 269 L HA -0.027 4.315 4.340 0.003 0.000 0.274 269 L C -1.329 174.877 176.870 -1.107 0.000 1.209 269 L CA -0.976 53.254 54.840 -1.017 0.000 0.930 269 L CB -0.024 40.934 42.059 -1.834 0.000 1.183 269 L HN -0.017 nan 8.230 nan 0.000 0.492 270 P HA -0.273 nan 4.420 nan 0.000 0.222 270 P C 1.198 178.335 177.300 -0.272 0.000 1.159 270 P CA 2.458 65.347 63.100 -0.351 0.000 0.920 270 P CB -0.185 31.447 31.700 -0.113 0.000 0.793 271 W N -1.031 120.075 121.300 -0.323 0.000 2.392 271 W HA -0.073 4.589 4.660 0.003 0.000 0.279 271 W C 1.308 177.760 176.519 -0.111 0.000 1.225 271 W CA 0.826 58.014 57.345 -0.262 0.000 1.233 271 W CB -1.770 27.478 29.460 -0.354 0.000 1.122 271 W HN 0.173 nan 8.180 nan 0.000 0.561 272 W N -1.261 119.859 121.300 -0.301 0.000 2.714 272 W HA 0.662 5.324 4.660 0.003 0.000 0.353 272 W C 1.627 178.014 176.519 -0.220 0.000 0.999 272 W CA -1.037 56.200 57.345 -0.180 0.000 1.629 272 W CB -1.261 28.107 29.460 -0.155 0.000 1.106 272 W HN -0.057 nan 8.180 nan 0.000 0.545 273 A N 2.056 124.939 122.820 0.104 0.000 1.948 273 A HA -0.264 4.058 4.320 0.003 0.000 0.220 273 A C 1.544 179.142 177.584 0.022 0.000 1.177 273 A CA 2.203 54.265 52.037 0.042 0.000 0.636 273 A CB -0.911 18.044 19.000 -0.076 0.000 0.815 273 A HN 0.519 nan 8.150 nan 0.000 0.449 274 N N -1.154 117.561 118.700 0.024 0.000 2.203 274 N HA 0.300 5.041 4.740 0.003 0.000 0.207 274 N C -0.503 175.024 175.510 0.029 0.000 1.130 274 N CA -0.279 52.783 53.050 0.019 0.000 0.861 274 N CB 0.428 38.922 38.487 0.011 0.000 1.005 274 N HN 0.410 nan 8.380 nan 0.000 0.507 275 I N 3.356 123.955 120.570 0.049 0.000 2.517 275 I HA 0.089 4.261 4.170 0.003 0.000 0.285 275 I C -1.692 174.436 176.117 0.019 0.000 1.106 275 I CA -1.521 59.807 61.300 0.047 0.000 1.402 275 I CB 0.231 38.277 38.000 0.077 0.000 1.399 275 I HN -0.070 nan 8.210 nan 0.000 0.535 276 P HA 0.314 nan 4.420 nan 0.000 0.272 276 P C 0.078 177.377 177.300 -0.002 0.000 1.223 276 P CA 0.288 63.391 63.100 0.004 0.000 0.784 276 P CB 1.178 32.882 31.700 0.007 0.000 0.923 277 G N -0.383 108.412 108.800 -0.009 0.000 2.525 277 G HA2 0.413 4.375 3.960 0.003 0.000 0.685 277 G HA3 0.413 4.375 3.960 0.003 0.000 0.685 277 G C -0.068 174.816 174.900 -0.026 0.000 1.290 277 G CA 0.100 45.192 45.100 -0.014 0.000 0.915 277 G HN 1.034 nan 8.290 nan 0.000 0.548 278 G N -1.227 107.556 108.800 -0.028 0.000 2.569 278 G HA2 0.024 3.986 3.960 0.003 0.000 0.259 278 G HA3 0.024 3.986 3.960 0.003 0.000 0.259 278 G C 1.003 175.882 174.900 -0.035 0.000 1.263 278 G CA 0.709 45.785 45.100 -0.039 0.000 0.928 278 G HN 1.588 nan 8.290 nan 0.000 0.572 279 I N 0.959 121.504 120.570 -0.043 0.000 2.339 279 I HA 0.034 4.205 4.170 0.003 0.000 0.245 279 I C 1.973 178.072 176.117 -0.030 0.000 1.096 279 I CA 1.386 62.667 61.300 -0.032 0.000 1.408 279 I CB -1.015 36.965 38.000 -0.034 0.000 1.092 279 I HN 0.487 nan 8.210 nan 0.000 0.423 280 N N 1.160 119.835 118.700 -0.042 0.000 2.276 280 N HA 0.163 4.905 4.740 0.003 0.000 0.212 280 N C 0.643 176.133 175.510 -0.034 0.000 1.127 280 N CA 0.125 53.154 53.050 -0.035 0.000 0.834 280 N CB 1.242 39.703 38.487 -0.043 0.000 1.014 280 N HN 0.270 nan 8.380 nan 0.000 0.491 281 G N 0.000 108.781 108.800 -0.032 0.000 5.446 281 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 281 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 281 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925