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 2nsg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTTFHDLPLE ERLTLARLGT SHYSRQLSLV DNAEFGEHSL LEGWTRSHLI DATA SEQUENCE AAVAYNAIAL CNLMHWANTG EETPMYVSPE ARNEEIAYGS TLNPDALRNL DATA SEQUENCE HEHSVARLDV AWRETSEDAW SHEVLTAQGR TVPASETLWM RSREVWIHAV DATA SEQUENCE DLGAVATFGD IPEVILRTLA AEITQKWTSQ GAGEGLVLLD EPSSTRYPAA DATA SEQUENCE PGQDEVVVSG SLAGIVRYAA GRGSDGVTSS TGEVPEPPRW 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 T N 0.689 115.213 114.554 -0.050 0.000 2.802 2 T HA 0.603 4.951 4.350 -0.004 0.000 0.305 2 T C 0.552 175.209 174.700 -0.071 0.000 1.053 2 T CA 0.461 62.525 62.100 -0.060 0.000 1.058 2 T CB 0.805 69.628 68.868 -0.074 0.000 0.988 2 T HN 0.703 nan 8.240 nan 0.000 0.539 3 T N 1.483 115.987 114.554 -0.083 0.000 2.912 3 T HA 0.374 4.722 4.350 -0.004 0.000 0.280 3 T C 0.959 175.556 174.700 -0.172 0.000 0.989 3 T CA -0.759 61.265 62.100 -0.126 0.000 0.995 3 T CB 0.725 69.520 68.868 -0.121 0.000 1.077 3 T HN 0.610 nan 8.240 nan 0.000 0.531 4 F N 1.091 120.772 119.950 -0.449 0.000 2.154 4 F HA -0.190 4.336 4.527 -0.002 0.000 0.301 4 F C 2.462 178.032 175.800 -0.384 0.000 1.087 4 F CA 1.837 59.582 58.000 -0.425 0.000 1.274 4 F CB -0.332 38.333 39.000 -0.559 0.000 1.009 4 F HN 0.693 nan 8.300 nan 0.000 0.485 5 H N -0.584 118.461 119.070 -0.041 0.000 2.456 5 H HA -0.113 4.440 4.556 -0.004 0.000 0.296 5 H C 1.274 176.522 175.328 -0.133 0.000 1.079 5 H CA 1.494 57.497 56.048 -0.076 0.000 1.322 5 H CB -0.497 29.197 29.762 -0.114 0.000 1.388 5 H HN 0.375 nan 8.280 nan 0.000 0.538 6 D N 0.350 120.713 120.400 -0.061 0.000 2.339 6 D HA 0.081 4.718 4.640 -0.004 0.000 0.217 6 D C 0.857 177.067 176.300 -0.149 0.000 1.050 6 D CA -0.007 53.941 54.000 -0.086 0.000 0.856 6 D CB 0.511 41.270 40.800 -0.069 0.000 0.922 6 D HN 0.217 nan 8.370 nan 0.000 0.518 7 L N 1.371 122.450 121.223 -0.240 0.000 2.464 7 L HA 0.202 4.540 4.340 -0.004 0.000 0.264 7 L C -1.940 174.767 176.870 -0.272 0.000 1.199 7 L CA -1.559 53.111 54.840 -0.283 0.000 0.818 7 L CB -0.057 41.742 42.059 -0.434 0.000 1.102 7 L HN -0.299 nan 8.230 nan 0.000 0.473 8 P HA 0.070 nan 4.420 nan 0.000 0.272 8 P C 0.709 177.834 177.300 -0.292 0.000 1.223 8 P CA -0.280 62.689 63.100 -0.219 0.000 0.784 8 P CB 0.659 32.257 31.700 -0.170 0.000 0.923 9 L N 1.157 122.186 121.223 -0.322 0.000 2.013 9 L HA -0.244 4.093 4.340 -0.004 0.000 0.212 9 L C 2.177 178.813 176.870 -0.390 0.000 1.073 9 L CA 1.677 56.245 54.840 -0.453 0.000 0.753 9 L CB -0.510 41.180 42.059 -0.615 0.000 0.890 9 L HN 0.448 nan 8.230 nan 0.000 0.432 10 E N -0.042 119.994 120.200 -0.274 0.000 2.118 10 E HA -0.241 4.107 4.350 -0.004 0.000 0.195 10 E C 2.046 178.542 176.600 -0.172 0.000 0.992 10 E CA 1.229 57.515 56.400 -0.190 0.000 0.804 10 E CB -0.163 29.464 29.700 -0.122 0.000 0.741 10 E HN 0.589 nan 8.360 nan 0.000 0.458 11 E N 0.205 120.285 120.200 -0.199 0.000 2.152 11 E HA -0.096 4.252 4.350 -0.004 0.000 0.192 11 E C 2.189 178.649 176.600 -0.233 0.000 0.983 11 E CA 0.456 56.745 56.400 -0.185 0.000 0.818 11 E CB -0.003 29.577 29.700 -0.199 0.000 0.758 11 E HN 0.100 nan 8.360 nan 0.000 0.467 12 R N 0.314 120.596 120.500 -0.364 0.000 2.075 12 R HA -0.108 4.230 4.340 -0.004 0.000 0.232 12 R C 2.320 178.543 176.300 -0.128 0.000 1.126 12 R CA 0.702 56.550 56.100 -0.420 0.000 0.963 12 R CB -0.246 29.742 30.300 -0.519 0.000 0.858 12 R HN 0.087 nan 8.270 nan 0.000 0.435 13 L N 0.432 121.522 121.223 -0.222 0.000 2.056 13 L HA -0.107 4.231 4.340 -0.004 0.000 0.207 13 L C 1.762 178.616 176.870 -0.027 0.000 1.078 13 L CA 1.952 56.675 54.840 -0.195 0.000 0.749 13 L CB -0.650 41.297 42.059 -0.187 0.000 0.901 13 L HN 0.094 nan 8.230 nan 0.000 0.433 14 T N -0.174 114.373 114.554 -0.011 0.000 2.746 14 T HA -0.161 4.187 4.350 -0.004 0.000 0.267 14 T C 1.968 176.750 174.700 0.136 0.000 1.039 14 T CA 1.781 63.913 62.100 0.053 0.000 1.142 14 T CB -0.297 68.585 68.868 0.024 0.000 0.866 14 T HN 0.286 nan 8.240 nan 0.000 0.444 15 L N 0.523 121.850 121.223 0.175 0.000 2.093 15 L HA -0.043 4.295 4.340 -0.004 0.000 0.208 15 L C 2.961 180.103 176.870 0.453 0.000 1.085 15 L CA 1.038 56.095 54.840 0.362 0.000 0.755 15 L CB -0.548 41.771 42.059 0.433 0.000 0.904 15 L HN 0.245 nan 8.230 nan 0.000 0.435 16 A N 0.070 123.072 122.820 0.304 0.000 1.898 16 A HA -0.177 4.141 4.320 -0.004 0.000 0.216 16 A C 2.360 180.052 177.584 0.180 0.000 1.181 16 A CA 1.276 53.453 52.037 0.234 0.000 0.620 16 A CB -0.368 18.702 19.000 0.118 0.000 0.819 16 A HN 0.298 nan 8.150 nan 0.000 0.442 17 R N -0.591 120.015 120.500 0.178 0.000 2.075 17 R HA 0.045 4.383 4.340 -0.004 0.000 0.232 17 R C 2.020 178.370 176.300 0.083 0.000 1.126 17 R CA 1.245 57.431 56.100 0.144 0.000 0.963 17 R CB -0.438 29.947 30.300 0.142 0.000 0.858 17 R HN 0.480 nan 8.270 nan 0.000 0.435 18 L N -0.490 120.809 121.223 0.126 0.000 2.046 18 L HA -0.092 4.245 4.340 -0.004 0.000 0.208 18 L C 2.526 179.291 176.870 -0.177 0.000 1.077 18 L CA 1.389 56.300 54.840 0.117 0.000 0.747 18 L CB -0.712 41.540 42.059 0.322 0.000 0.896 18 L HN 0.382 nan 8.230 nan 0.000 0.432 19 G N -0.920 107.630 108.800 -0.415 0.000 2.418 19 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.217 19 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.217 19 G C 1.571 176.079 174.900 -0.654 0.000 1.158 19 G CA 1.239 45.432 45.100 -1.510 0.000 0.771 19 G HN 0.278 nan 8.290 nan 0.000 0.545 20 T N 1.202 115.602 114.554 -0.256 0.000 2.777 20 T HA -0.091 4.257 4.350 -0.004 0.000 0.266 20 T C 2.839 177.553 174.700 0.023 0.000 1.040 20 T CA 1.522 63.588 62.100 -0.057 0.000 1.141 20 T CB -0.270 68.607 68.868 0.015 0.000 0.868 20 T HN 0.254 nan 8.240 nan 0.000 0.444 21 S N 0.287 115.982 115.700 -0.008 0.000 2.382 21 S HA -0.146 4.322 4.470 -0.004 0.000 0.228 21 S C 1.865 176.474 174.600 0.016 0.000 1.027 21 S CA 1.300 59.517 58.200 0.028 0.000 0.991 21 S CB -0.387 62.835 63.200 0.038 0.000 0.823 21 S HN 0.639 nan 8.310 nan 0.000 0.469 22 H N 0.256 119.219 119.070 -0.179 0.000 2.321 22 H HA -0.123 4.431 4.556 -0.003 0.000 0.300 22 H C 1.916 177.164 175.328 -0.133 0.000 1.087 22 H CA 2.029 57.961 56.048 -0.193 0.000 1.319 22 H CB -0.662 28.833 29.762 -0.445 0.000 1.379 22 H HN 0.482 nan 8.280 nan 0.000 0.501 23 Y N 0.596 120.695 120.300 -0.334 0.000 2.128 23 Y HA -0.210 4.338 4.550 -0.003 0.000 0.284 23 Y C 2.656 178.414 175.900 -0.236 0.000 1.154 23 Y CA 1.972 59.883 58.100 -0.316 0.000 1.149 23 Y CB -0.539 37.789 38.460 -0.219 0.000 0.976 23 Y HN 0.215 nan 8.280 nan 0.000 0.505 24 S N 0.325 116.026 115.700 0.002 0.000 2.399 24 S HA -0.162 4.306 4.470 -0.004 0.000 0.231 24 S C 1.930 176.454 174.600 -0.127 0.000 1.022 24 S CA 1.255 59.450 58.200 -0.009 0.000 0.983 24 S CB -0.278 63.037 63.200 0.190 0.000 0.803 24 S HN 0.459 nan 8.310 nan 0.000 0.480 25 R N 0.716 121.136 120.500 -0.132 0.000 2.092 25 R HA -0.018 4.320 4.340 -0.004 0.000 0.231 25 R C 2.397 178.584 176.300 -0.188 0.000 1.119 25 R CA 0.957 56.987 56.100 -0.118 0.000 0.970 25 R CB -0.169 30.087 30.300 -0.074 0.000 0.864 25 R HN 0.371 nan 8.270 nan 0.000 0.440 26 Q N 0.494 120.102 119.800 -0.319 0.000 2.079 26 Q HA -0.125 4.213 4.340 -0.004 0.000 0.200 26 Q C 2.134 177.932 176.000 -0.336 0.000 0.974 26 Q CA 0.925 56.525 55.803 -0.338 0.000 0.840 26 Q CB -0.394 28.074 28.738 -0.450 0.000 0.898 26 Q HN 0.206 nan 8.270 nan 0.000 0.430 27 L N 0.636 121.584 121.223 -0.457 0.000 2.083 27 L HA -0.086 4.252 4.340 -0.004 0.000 0.209 27 L C 2.313 179.092 176.870 -0.152 0.000 1.083 27 L CA 1.779 56.384 54.840 -0.391 0.000 0.752 27 L CB -0.877 40.877 42.059 -0.509 0.000 0.899 27 L HN 0.090 nan 8.230 nan 0.000 0.433 28 S N -1.075 114.555 115.700 -0.117 0.000 2.399 28 S HA -0.113 4.354 4.470 -0.004 0.000 0.231 28 S C 1.952 176.534 174.600 -0.030 0.000 1.022 28 S CA 1.287 59.463 58.200 -0.039 0.000 0.983 28 S CB -0.322 62.858 63.200 -0.033 0.000 0.803 28 S HN 0.520 nan 8.310 nan 0.000 0.480 29 L N 1.168 122.353 121.223 -0.063 0.000 2.217 29 L HA 0.086 4.424 4.340 -0.004 0.000 0.211 29 L C 0.487 177.345 176.870 -0.020 0.000 1.107 29 L CA 0.152 54.965 54.840 -0.044 0.000 0.783 29 L CB -0.268 41.753 42.059 -0.064 0.000 0.919 29 L HN 0.114 nan 8.230 nan 0.000 0.442 30 V N 0.908 120.811 119.914 -0.020 0.000 2.555 30 V HA 0.015 4.133 4.120 -0.004 0.000 0.286 30 V C -0.065 176.116 176.094 0.145 0.000 1.044 30 V CA -0.373 61.952 62.300 0.041 0.000 1.026 30 V CB 0.907 32.720 31.823 -0.016 0.000 0.981 30 V HN 0.101 nan 8.190 nan 0.000 0.480 31 D N 3.732 124.204 120.400 0.119 0.000 2.313 31 D HA 0.149 4.787 4.640 -0.004 0.000 0.247 31 D C 0.928 177.277 176.300 0.081 0.000 1.094 31 D CA -0.369 53.675 54.000 0.073 0.000 0.925 31 D CB 0.792 41.607 40.800 0.025 0.000 1.188 31 D HN 0.391 nan 8.370 nan 0.000 0.430 32 N N 1.014 119.621 118.700 -0.154 0.000 2.094 32 N HA -0.178 4.560 4.740 -0.004 0.000 0.191 32 N C 1.539 176.901 175.510 -0.246 0.000 1.023 32 N CA 1.364 54.109 53.050 -0.508 0.000 0.857 32 N CB -0.294 37.932 38.487 -0.435 0.000 1.013 32 N HN 0.526 nan 8.380 nan 0.000 0.426 33 A N 0.678 123.444 122.820 -0.090 0.000 2.125 33 A HA -0.104 4.214 4.320 -0.004 0.000 0.219 33 A C 1.667 179.279 177.584 0.046 0.000 1.156 33 A CA 1.131 53.151 52.037 -0.029 0.000 0.671 33 A CB -0.290 18.695 19.000 -0.023 0.000 0.794 33 A HN 0.394 nan 8.150 nan 0.000 0.459 34 E N -1.437 118.838 120.200 0.124 0.000 2.479 34 E HA 0.063 4.411 4.350 -0.004 0.000 0.193 34 E C 0.760 177.503 176.600 0.239 0.000 1.049 34 E CA -0.231 56.260 56.400 0.151 0.000 0.870 34 E CB -0.070 29.701 29.700 0.120 0.000 0.944 34 E HN 0.591 nan 8.360 nan 0.000 0.492 35 F N 1.086 121.019 119.950 -0.028 0.000 2.216 35 F HA -0.043 4.482 4.527 -0.004 0.000 0.300 35 F C 2.434 178.229 175.800 -0.008 0.000 1.085 35 F CA 1.303 59.290 58.000 -0.022 0.000 1.326 35 F CB -0.747 38.234 39.000 -0.031 0.000 1.027 35 F HN 0.080 nan 8.300 nan 0.000 0.497 36 G N -0.801 108.100 108.800 0.168 0.000 2.744 36 G HA2 -0.063 3.895 3.960 -0.004 0.000 0.211 36 G HA3 -0.063 3.895 3.960 -0.004 0.000 0.211 36 G C 0.743 175.643 174.900 0.001 0.000 1.143 36 G CA 0.014 45.157 45.100 0.073 0.000 0.788 36 G HN 0.150 nan 8.290 nan 0.000 0.534 37 E N 0.660 120.864 120.200 0.007 0.000 2.371 37 E HA 0.129 4.477 4.350 -0.004 0.000 0.257 37 E C -0.273 176.312 176.600 -0.024 0.000 1.134 37 E CA -0.454 55.916 56.400 -0.051 0.000 0.919 37 E CB 0.420 30.124 29.700 0.007 0.000 1.025 37 E HN 0.232 nan 8.360 nan 0.000 0.438 38 H N 0.563 119.663 119.070 0.050 0.000 2.815 38 H HA 0.020 4.574 4.556 -0.004 0.000 0.350 38 H C 0.813 176.172 175.328 0.052 0.000 1.080 38 H CA 0.034 56.117 56.048 0.057 0.000 1.433 38 H CB 0.586 30.379 29.762 0.051 0.000 1.432 38 H HN 0.442 nan 8.280 nan 0.000 0.592 39 S N 2.235 118.062 115.700 0.212 0.000 2.632 39 S HA 0.169 4.637 4.470 -0.004 0.000 0.267 39 S C 1.502 176.167 174.600 0.108 0.000 1.193 39 S CA -0.801 57.468 58.200 0.114 0.000 1.003 39 S CB 0.492 63.746 63.200 0.090 0.000 1.073 39 S HN 0.591 nan 8.310 nan 0.000 0.553 40 L N -0.347 120.917 121.223 0.068 0.000 2.558 40 L HA 0.327 4.665 4.340 -0.004 0.000 0.225 40 L C 0.431 177.347 176.870 0.077 0.000 1.128 40 L CA 0.152 55.035 54.840 0.072 0.000 0.868 40 L CB -0.241 41.858 42.059 0.067 0.000 1.006 40 L HN 0.500 nan 8.230 nan 0.000 0.454 41 L N 1.679 122.946 121.223 0.073 0.000 2.265 41 L HA 0.177 4.515 4.340 -0.004 0.000 0.288 41 L C 0.209 177.179 176.870 0.166 0.000 1.058 41 L CA -0.263 54.619 54.840 0.070 0.000 0.809 41 L CB 0.934 42.931 42.059 -0.104 0.000 1.179 41 L HN 0.195 nan 8.230 nan 0.000 0.429 42 E N 3.851 124.138 120.200 0.145 0.000 2.480 42 E HA 0.089 4.437 4.350 -0.004 0.000 0.258 42 E C 0.937 177.669 176.600 0.221 0.000 0.984 42 E CA 0.746 57.215 56.400 0.116 0.000 0.930 42 E CB 0.356 30.099 29.700 0.072 0.000 0.936 42 E HN 0.916 nan 8.360 nan 0.000 0.466 43 G N 2.867 111.724 108.800 0.095 0.000 2.175 43 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.244 43 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.244 43 G C -0.744 174.069 174.900 -0.144 0.000 0.982 43 G CA -0.395 44.693 45.100 -0.021 0.000 0.641 43 G HN 0.491 nan 8.290 nan 0.000 0.527 44 W N 1.490 122.758 121.300 -0.054 0.000 2.619 44 W HA 0.632 5.290 4.660 -0.003 0.000 0.327 44 W C 0.799 177.349 176.519 0.051 0.000 1.027 44 W CA -0.198 57.112 57.345 -0.059 0.000 1.233 44 W CB 0.972 30.419 29.460 -0.022 0.000 1.370 44 W HN 0.431 nan 8.180 nan 0.000 0.453 45 T N -0.822 113.880 114.554 0.247 0.000 2.813 45 T HA 0.282 4.630 4.350 -0.004 0.000 0.297 45 T C 1.227 176.064 174.700 0.228 0.000 1.036 45 T CA -0.351 61.895 62.100 0.243 0.000 1.044 45 T CB 1.176 70.191 68.868 0.244 0.000 0.993 45 T HN 0.535 nan 8.240 nan 0.000 0.535 46 R N 0.480 121.035 120.500 0.091 0.000 2.096 46 R HA -0.071 4.267 4.340 -0.004 0.000 0.235 46 R C 2.924 179.174 176.300 -0.083 0.000 1.127 46 R CA 1.481 57.550 56.100 -0.052 0.000 0.968 46 R CB -0.658 29.516 30.300 -0.211 0.000 0.861 46 R HN 0.672 nan 8.270 nan 0.000 0.440 47 S N -0.003 115.691 115.700 -0.010 0.000 2.370 47 S HA -0.175 4.293 4.470 -0.004 0.000 0.226 47 S C 1.618 176.244 174.600 0.043 0.000 1.033 47 S CA 1.453 59.654 58.200 0.001 0.000 1.011 47 S CB -0.317 62.915 63.200 0.054 0.000 0.852 47 S HN 0.450 nan 8.310 nan 0.000 0.457 48 H N 0.582 119.716 119.070 0.107 0.000 2.319 48 H HA -0.032 4.522 4.556 -0.004 0.000 0.299 48 H C 2.073 177.613 175.328 0.353 0.000 1.092 48 H CA 1.532 57.701 56.048 0.201 0.000 1.302 48 H CB -0.445 29.410 29.762 0.155 0.000 1.373 48 H HN 0.171 nan 8.280 nan 0.000 0.497 49 L N 0.519 122.006 121.223 0.441 0.000 1.989 49 L HA -0.138 4.200 4.340 -0.004 0.000 0.211 49 L C 2.025 178.878 176.870 -0.029 0.000 1.071 49 L CA 1.550 56.447 54.840 0.095 0.000 0.749 49 L CB -0.710 41.299 42.059 -0.084 0.000 0.890 49 L HN 0.307 nan 8.230 nan 0.000 0.431 50 I N -0.379 120.162 120.570 -0.047 0.000 2.208 50 I HA -0.334 3.834 4.170 -0.004 0.000 0.245 50 I C 2.584 178.672 176.117 -0.049 0.000 1.097 50 I CA 1.305 62.560 61.300 -0.074 0.000 1.363 50 I CB -0.702 37.176 38.000 -0.203 0.000 1.051 50 I HN 0.399 nan 8.210 nan 0.000 0.413 51 A N 0.714 123.522 122.820 -0.020 0.000 1.877 51 A HA -0.147 4.171 4.320 -0.004 0.000 0.216 51 A C 2.573 180.135 177.584 -0.037 0.000 1.186 51 A CA 1.800 53.785 52.037 -0.087 0.000 0.620 51 A CB -0.926 18.116 19.000 0.070 0.000 0.822 51 A HN 0.423 nan 8.150 nan 0.000 0.443 52 A N -0.525 122.409 122.820 0.190 0.000 1.908 52 A HA -0.065 4.253 4.320 -0.004 0.000 0.218 52 A C 2.235 179.879 177.584 0.101 0.000 1.181 52 A CA 1.958 54.154 52.037 0.265 0.000 0.627 52 A CB -1.004 18.182 19.000 0.311 0.000 0.818 52 A HN 0.422 nan 8.150 nan 0.000 0.445 53 V N -0.323 119.561 119.914 -0.049 0.000 2.343 53 V HA -0.244 3.873 4.120 -0.004 0.000 0.247 53 V C 3.038 179.097 176.094 -0.058 0.000 1.051 53 V CA 1.955 64.190 62.300 -0.109 0.000 1.036 53 V CB -1.179 30.483 31.823 -0.268 0.000 0.654 53 V HN 0.635 nan 8.190 nan 0.000 0.451 54 A N -1.021 121.748 122.820 -0.086 0.000 1.898 54 A HA -0.198 4.119 4.320 -0.004 0.000 0.216 54 A C 2.048 179.572 177.584 -0.099 0.000 1.181 54 A CA 1.685 53.645 52.037 -0.130 0.000 0.620 54 A CB -0.718 18.131 19.000 -0.251 0.000 0.819 54 A HN 0.556 nan 8.150 nan 0.000 0.442 55 Y N 0.618 120.977 120.300 0.098 0.000 2.352 55 Y HA -0.144 4.404 4.550 -0.004 0.000 0.292 55 Y C 2.384 178.373 175.900 0.149 0.000 1.136 55 Y CA 0.732 58.917 58.100 0.141 0.000 1.227 55 Y CB -0.575 38.007 38.460 0.204 0.000 0.991 55 Y HN 0.526 nan 8.280 nan 0.000 0.545 56 N N 0.528 119.375 118.700 0.246 0.000 2.216 56 N HA -0.150 4.587 4.740 -0.004 0.000 0.183 56 N C 1.950 177.480 175.510 0.033 0.000 1.017 56 N CA 1.118 54.269 53.050 0.169 0.000 0.861 56 N CB -0.035 38.524 38.487 0.121 0.000 0.986 56 N HN 0.316 nan 8.380 nan 0.000 0.428 57 A N 1.478 124.290 122.820 -0.014 0.000 1.902 57 A HA -0.048 4.270 4.320 -0.004 0.000 0.217 57 A C 2.353 179.871 177.584 -0.110 0.000 1.181 57 A CA 0.883 52.859 52.037 -0.100 0.000 0.623 57 A CB -0.607 18.309 19.000 -0.140 0.000 0.818 57 A HN 0.350 nan 8.150 nan 0.000 0.443 58 I N -0.252 120.293 120.570 -0.042 0.000 2.226 58 I HA -0.267 3.901 4.170 -0.004 0.000 0.245 58 I C 2.958 179.024 176.117 -0.084 0.000 1.100 58 I CA 1.013 62.291 61.300 -0.037 0.000 1.374 58 I CB -0.315 37.729 38.000 0.074 0.000 1.057 58 I HN 0.352 nan 8.210 nan 0.000 0.413 59 A N 0.870 123.615 122.820 -0.126 0.000 1.933 59 A HA -0.154 4.164 4.320 -0.004 0.000 0.218 59 A C 2.280 179.763 177.584 -0.168 0.000 1.175 59 A CA 1.428 53.283 52.037 -0.304 0.000 0.628 59 A CB -0.812 17.773 19.000 -0.691 0.000 0.814 59 A HN 0.407 nan 8.150 nan 0.000 0.444 60 L N -1.163 120.001 121.223 -0.099 0.000 2.217 60 L HA -0.177 4.161 4.340 -0.004 0.000 0.211 60 L C 2.565 179.400 176.870 -0.059 0.000 1.107 60 L CA 0.664 55.486 54.840 -0.030 0.000 0.783 60 L CB -0.624 41.445 42.059 0.016 0.000 0.919 60 L HN 0.472 nan 8.230 nan 0.000 0.442 61 C N 0.014 119.239 119.300 -0.124 0.000 2.425 61 C HA -0.117 4.341 4.460 -0.004 0.000 0.277 61 C C 2.649 177.618 174.990 -0.034 0.000 1.280 61 C CA 0.603 59.544 59.018 -0.129 0.000 1.744 61 C CB -1.024 26.627 27.740 -0.148 0.000 1.989 61 C HN 0.580 nan 8.230 nan 0.000 0.491 62 N N 1.116 119.800 118.700 -0.027 0.000 2.084 62 N HA -0.064 4.674 4.740 -0.004 0.000 0.190 62 N C 1.632 177.236 175.510 0.157 0.000 1.030 62 N CA 1.218 54.287 53.050 0.032 0.000 0.849 62 N CB -0.587 37.890 38.487 -0.017 0.000 1.012 62 N HN 0.486 nan 8.380 nan 0.000 0.423 63 L N 0.119 121.423 121.223 0.135 0.000 2.083 63 L HA -0.095 4.243 4.340 -0.004 0.000 0.209 63 L C 2.068 178.999 176.870 0.100 0.000 1.083 63 L CA 0.799 55.743 54.840 0.173 0.000 0.752 63 L CB -0.335 41.782 42.059 0.097 0.000 0.899 63 L HN 0.143 nan 8.230 nan 0.000 0.433 64 M N -1.186 118.452 119.600 0.063 0.000 2.254 64 M HA -0.168 4.310 4.480 -0.004 0.000 0.265 64 M C 2.263 178.556 176.300 -0.012 0.000 1.066 64 M CA 1.508 56.803 55.300 -0.007 0.000 1.123 64 M CB -1.418 31.163 32.600 -0.031 0.000 1.388 64 M HN 0.318 nan 8.290 nan 0.000 0.425 65 H N -1.209 117.849 119.070 -0.019 0.000 2.395 65 H HA -0.205 4.349 4.556 -0.003 0.000 0.299 65 H C 2.002 177.354 175.328 0.040 0.000 1.070 65 H CA 1.557 57.597 56.048 -0.014 0.000 1.356 65 H CB -0.213 29.541 29.762 -0.014 0.000 1.401 65 H HN 0.459 nan 8.280 nan 0.000 0.524 66 W N 2.166 123.426 121.300 -0.066 0.000 2.358 66 W HA -0.100 4.558 4.660 -0.003 0.000 0.303 66 W C 2.497 178.767 176.519 -0.414 0.000 1.208 66 W CA 2.254 59.505 57.345 -0.156 0.000 1.274 66 W CB -1.014 28.408 29.460 -0.063 0.000 1.138 66 W HN 0.262 nan 8.180 nan 0.000 0.515 67 A N 0.695 123.379 122.820 -0.226 0.000 1.902 67 A HA -0.243 4.075 4.320 -0.004 0.000 0.217 67 A C 1.810 179.173 177.584 -0.369 0.000 1.181 67 A CA 2.054 53.796 52.037 -0.491 0.000 0.623 67 A CB -1.085 17.757 19.000 -0.263 0.000 0.818 67 A HN 0.478 nan 8.150 nan 0.000 0.443 68 N N -1.089 117.450 118.700 -0.267 0.000 2.409 68 N HA -0.048 4.690 4.740 -0.004 0.000 0.179 68 N C 1.510 176.890 175.510 -0.217 0.000 1.032 68 N CA 1.489 54.404 53.050 -0.225 0.000 0.898 68 N CB 0.051 38.410 38.487 -0.213 0.000 0.971 68 N HN 0.675 nan 8.380 nan 0.000 0.441 69 T N -4.906 109.478 114.554 -0.283 0.000 2.990 69 T HA 0.321 4.669 4.350 -0.004 0.000 0.250 69 T C 1.564 176.204 174.700 -0.101 0.000 1.041 69 T CA 0.426 62.387 62.100 -0.232 0.000 1.010 69 T CB 0.499 69.125 68.868 -0.404 0.000 1.003 69 T HN 0.151 nan 8.240 nan 0.000 0.499 70 G N 1.605 110.353 108.800 -0.086 0.000 2.179 70 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.260 70 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.260 70 G C -0.251 174.733 174.900 0.141 0.000 0.977 70 G CA 0.163 45.318 45.100 0.092 0.000 0.641 70 G HN 0.673 nan 8.290 nan 0.000 0.533 71 E N 0.897 121.110 120.200 0.022 0.000 2.109 71 E HA 0.373 4.721 4.350 -0.004 0.000 0.278 71 E C 0.164 176.543 176.600 -0.369 0.000 0.954 71 E CA -0.617 55.732 56.400 -0.085 0.000 0.779 71 E CB 1.405 31.080 29.700 -0.041 0.000 1.093 71 E HN 0.490 nan 8.360 nan 0.000 0.401 72 E N 2.695 122.452 120.200 -0.738 0.000 2.558 72 E HA -0.039 4.309 4.350 -0.004 0.000 0.255 72 E C -0.923 175.118 176.600 -0.931 0.000 0.968 72 E CA 0.640 56.057 56.400 -1.638 0.000 0.939 72 E CB 0.409 29.419 29.700 -1.149 0.000 0.921 72 E HN 0.278 nan 8.360 nan 0.000 0.477 73 T N 7.804 121.847 114.554 -0.851 0.000 3.176 73 T HA 0.260 4.607 4.350 -0.004 0.000 0.337 73 T C -2.531 172.133 174.700 -0.060 0.000 0.957 73 T CA -1.087 60.860 62.100 -0.255 0.000 1.092 73 T CB 1.285 70.148 68.868 -0.009 0.000 1.018 73 T HN 0.441 nan 8.240 nan 0.000 0.473 74 P HA 0.145 nan 4.420 nan 0.000 0.269 74 P C 0.951 178.280 177.300 0.049 0.000 1.217 74 P CA -0.326 62.822 63.100 0.080 0.000 0.783 74 P CB 0.908 32.627 31.700 0.032 0.000 0.898 75 M N 0.664 120.286 119.600 0.037 0.000 2.080 75 M HA -0.162 4.316 4.480 -0.004 0.000 0.260 75 M C 0.233 176.235 176.300 -0.497 0.000 1.068 75 M CA 2.228 57.381 55.300 -0.244 0.000 1.109 75 M CB -0.393 32.040 32.600 -0.278 0.000 1.342 75 M HN 0.354 nan 8.290 nan 0.000 0.405 76 Y N -2.473 117.862 120.300 0.058 0.000 2.536 76 Y HA 0.261 4.809 4.550 -0.003 0.000 0.347 76 Y C 0.756 176.658 175.900 0.004 0.000 1.000 76 Y CA -1.057 57.056 58.100 0.023 0.000 1.051 76 Y CB 0.982 39.456 38.460 0.022 0.000 1.259 76 Y HN -0.338 nan 8.280 nan 0.000 0.468 77 V N 0.649 120.650 119.914 0.145 0.000 2.287 77 V HA -0.166 3.951 4.120 -0.004 0.000 0.248 77 V C 0.548 176.678 176.094 0.061 0.000 1.053 77 V CA 2.059 64.395 62.300 0.059 0.000 1.027 77 V CB -0.534 31.302 31.823 0.021 0.000 0.646 77 V HN 0.839 nan 8.190 nan 0.000 0.447 78 S N -3.839 111.905 115.700 0.074 0.000 2.615 78 S HA 0.386 4.854 4.470 -0.004 0.000 0.268 78 S C -2.639 171.970 174.600 0.015 0.000 1.146 78 S CA -0.712 57.514 58.200 0.044 0.000 0.818 78 S CB 1.251 64.459 63.200 0.012 0.000 1.111 78 S HN -0.054 nan 8.310 nan 0.000 0.465 79 P HA -0.031 nan 4.420 nan 0.000 0.215 79 P C 0.994 178.251 177.300 -0.072 0.000 1.153 79 P CA 1.478 64.548 63.100 -0.051 0.000 0.853 79 P CB 0.007 31.692 31.700 -0.026 0.000 0.788 80 E N -0.059 120.114 120.200 -0.046 0.000 2.023 80 E HA -0.164 4.184 4.350 -0.004 0.000 0.196 80 E C 2.201 178.763 176.600 -0.064 0.000 1.003 80 E CA 1.710 58.080 56.400 -0.050 0.000 0.809 80 E CB -1.462 28.218 29.700 -0.034 0.000 0.755 80 E HN 0.097 nan 8.360 nan 0.000 0.449 81 A N 1.037 123.825 122.820 -0.053 0.000 1.948 81 A HA -0.305 4.013 4.320 -0.004 0.000 0.220 81 A C 2.154 179.679 177.584 -0.098 0.000 1.177 81 A CA 2.203 54.203 52.037 -0.062 0.000 0.636 81 A CB -0.625 18.356 19.000 -0.033 0.000 0.815 81 A HN 0.182 nan 8.150 nan 0.000 0.449 82 R N 0.240 120.667 120.500 -0.122 0.000 2.103 82 R HA -0.190 4.147 4.340 -0.004 0.000 0.234 82 R C 1.908 178.089 176.300 -0.198 0.000 1.132 82 R CA 2.264 58.219 56.100 -0.242 0.000 0.925 82 R CB -0.513 29.488 30.300 -0.497 0.000 0.842 82 R HN 0.536 nan 8.270 nan 0.000 0.430 83 N N 0.601 119.211 118.700 -0.150 0.000 2.104 83 N HA -0.182 4.556 4.740 -0.004 0.000 0.190 83 N C 1.639 177.103 175.510 -0.078 0.000 1.024 83 N CA 1.851 54.840 53.050 -0.103 0.000 0.853 83 N CB -0.289 38.145 38.487 -0.090 0.000 1.008 83 N HN 0.483 nan 8.380 nan 0.000 0.424 84 E N 0.597 120.750 120.200 -0.079 0.000 2.153 84 E HA -0.172 4.176 4.350 -0.004 0.000 0.194 84 E C 1.736 178.302 176.600 -0.056 0.000 0.988 84 E CA 0.798 57.165 56.400 -0.055 0.000 0.811 84 E CB 0.008 29.672 29.700 -0.060 0.000 0.746 84 E HN 0.476 nan 8.360 nan 0.000 0.466 85 E N 0.503 120.616 120.200 -0.145 0.000 2.112 85 E HA -0.118 4.230 4.350 -0.004 0.000 0.190 85 E C 1.957 178.455 176.600 -0.170 0.000 0.979 85 E CA 0.497 56.747 56.400 -0.249 0.000 0.814 85 E CB 0.108 29.476 29.700 -0.555 0.000 0.762 85 E HN 0.208 nan 8.360 nan 0.000 0.460 86 I N 0.808 121.319 120.570 -0.099 0.000 2.315 86 I HA -0.235 3.933 4.170 -0.004 0.000 0.248 86 I C 2.488 178.649 176.117 0.073 0.000 1.117 86 I CA 0.870 62.253 61.300 0.139 0.000 1.404 86 I CB -0.299 37.789 38.000 0.148 0.000 1.071 86 I HN 0.181 nan 8.210 nan 0.000 0.419 87 A N 0.407 123.244 122.820 0.028 0.000 1.877 87 A HA -0.294 4.024 4.320 -0.004 0.000 0.216 87 A C 2.293 179.884 177.584 0.011 0.000 1.186 87 A CA 1.709 53.748 52.037 0.004 0.000 0.620 87 A CB -1.043 17.974 19.000 0.029 0.000 0.822 87 A HN 0.515 nan 8.150 nan 0.000 0.443 88 Y N 0.712 120.992 120.300 -0.034 0.000 2.114 88 Y HA -0.058 4.490 4.550 -0.004 0.000 0.284 88 Y C 2.505 178.424 175.900 0.032 0.000 1.143 88 Y CA 1.682 59.778 58.100 -0.006 0.000 1.135 88 Y CB -0.922 37.536 38.460 -0.003 0.000 0.980 88 Y HN 0.216 nan 8.280 nan 0.000 0.499 89 G N -0.733 108.151 108.800 0.140 0.000 2.469 89 G HA2 -0.346 3.612 3.960 -0.004 0.000 0.220 89 G HA3 -0.346 3.612 3.960 -0.004 0.000 0.220 89 G C 1.795 176.645 174.900 -0.084 0.000 1.136 89 G CA 1.466 46.627 45.100 0.101 0.000 0.759 89 G HN 0.563 nan 8.290 nan 0.000 0.562 90 S N 0.569 116.171 115.700 -0.163 0.000 2.469 90 S HA -0.133 4.335 4.470 -0.004 0.000 0.238 90 S C 2.215 176.681 174.600 -0.224 0.000 0.998 90 S CA 1.966 59.977 58.200 -0.315 0.000 0.957 90 S CB -0.677 61.963 63.200 -0.934 0.000 0.764 90 S HN 0.555 nan 8.310 nan 0.000 0.514 91 T N -0.134 114.285 114.554 -0.225 0.000 3.067 91 T HA 0.336 4.684 4.350 -0.004 0.000 0.257 91 T C 0.737 175.330 174.700 -0.178 0.000 1.105 91 T CA -0.355 61.634 62.100 -0.184 0.000 1.104 91 T CB -0.650 68.099 68.868 -0.198 0.000 0.925 91 T HN 0.362 nan 8.240 nan 0.000 0.498 92 L N 3.574 124.668 121.223 -0.214 0.000 2.483 92 L HA 0.214 4.552 4.340 -0.004 0.000 0.275 92 L C 1.058 177.881 176.870 -0.078 0.000 1.220 92 L CA -0.721 54.023 54.840 -0.161 0.000 0.833 92 L CB 0.048 42.019 42.059 -0.146 0.000 1.102 92 L HN 0.461 nan 8.230 nan 0.000 0.490 93 N N 1.985 120.639 118.700 -0.077 0.000 2.453 93 N HA 0.045 4.783 4.740 -0.004 0.000 0.253 93 N C -2.265 173.187 175.510 -0.096 0.000 1.252 93 N CA -1.184 51.815 53.050 -0.085 0.000 0.917 93 N CB 0.658 39.091 38.487 -0.090 0.000 1.117 93 N HN 0.259 nan 8.380 nan 0.000 0.442 94 P HA -0.168 nan 4.420 nan 0.000 0.216 94 P C 0.659 177.806 177.300 -0.256 0.000 1.157 94 P CA 1.568 64.365 63.100 -0.505 0.000 0.880 94 P CB 0.163 31.265 31.700 -0.996 0.000 0.791 95 D N -1.216 119.067 120.400 -0.194 0.000 2.178 95 D HA -0.092 4.546 4.640 -0.004 0.000 0.202 95 D C 1.960 178.244 176.300 -0.027 0.000 0.974 95 D CA 1.400 55.344 54.000 -0.093 0.000 0.841 95 D CB -0.619 40.129 40.800 -0.087 0.000 0.953 95 D HN 0.081 nan 8.370 nan 0.000 0.478 96 A N 0.754 123.557 122.820 -0.029 0.000 1.933 96 A HA -0.109 4.209 4.320 -0.004 0.000 0.218 96 A C 2.383 179.984 177.584 0.030 0.000 1.175 96 A CA 0.790 52.824 52.037 -0.005 0.000 0.628 96 A CB -0.670 18.318 19.000 -0.019 0.000 0.814 96 A HN 0.190 nan 8.150 nan 0.000 0.444 97 L N -1.182 120.078 121.223 0.062 0.000 2.056 97 L HA -0.165 4.173 4.340 -0.004 0.000 0.207 97 L C 2.876 179.838 176.870 0.153 0.000 1.078 97 L CA 1.300 56.208 54.840 0.113 0.000 0.749 97 L CB -0.460 41.727 42.059 0.214 0.000 0.901 97 L HN 0.371 nan 8.230 nan 0.000 0.433 98 R N -0.145 120.460 120.500 0.175 0.000 2.081 98 R HA -0.136 4.202 4.340 -0.004 0.000 0.235 98 R C 2.069 178.455 176.300 0.144 0.000 1.131 98 R CA 1.359 57.568 56.100 0.183 0.000 0.960 98 R CB -0.386 29.996 30.300 0.137 0.000 0.856 98 R HN 0.428 nan 8.270 nan 0.000 0.436 99 N N 0.933 119.683 118.700 0.084 0.000 2.188 99 N HA -0.148 4.589 4.740 -0.004 0.000 0.184 99 N C 1.740 177.292 175.510 0.071 0.000 1.018 99 N CA 0.852 53.936 53.050 0.057 0.000 0.858 99 N CB -0.240 38.257 38.487 0.017 0.000 0.989 99 N HN 0.102 nan 8.380 nan 0.000 0.426 100 L N 0.935 122.198 121.223 0.067 0.000 2.046 100 L HA -0.139 4.199 4.340 -0.004 0.000 0.208 100 L C 2.298 179.199 176.870 0.050 0.000 1.077 100 L CA 1.853 56.722 54.840 0.049 0.000 0.747 100 L CB -1.094 40.962 42.059 -0.005 0.000 0.896 100 L HN 0.224 nan 8.230 nan 0.000 0.432 101 H N -0.292 118.778 119.070 -0.000 0.000 2.293 101 H HA -0.202 4.351 4.556 -0.004 0.000 0.300 101 H C 2.232 177.569 175.328 0.016 0.000 1.082 101 H CA 2.304 58.353 56.048 0.002 0.000 1.308 101 H CB -0.199 29.598 29.762 0.058 0.000 1.375 101 H HN 0.588 nan 8.280 nan 0.000 0.495 102 E N -1.236 118.887 120.200 -0.128 0.000 2.058 102 E HA -0.311 4.037 4.350 -0.004 0.000 0.194 102 E C 2.146 178.682 176.600 -0.106 0.000 0.997 102 E CA 1.471 57.775 56.400 -0.159 0.000 0.801 102 E CB -0.258 29.444 29.700 0.004 0.000 0.746 102 E HN 0.658 nan 8.360 nan 0.000 0.450 103 H N 0.088 119.092 119.070 -0.110 0.000 2.357 103 H HA -0.062 4.492 4.556 -0.003 0.000 0.301 103 H C 2.251 177.508 175.328 -0.118 0.000 1.082 103 H CA 2.178 58.172 56.048 -0.090 0.000 1.342 103 H CB -0.211 29.519 29.762 -0.053 0.000 1.389 103 H HN 0.216 nan 8.280 nan 0.000 0.511 104 S N -0.857 114.766 115.700 -0.128 0.000 2.382 104 S HA -0.133 4.335 4.470 -0.004 0.000 0.228 104 S C 2.309 176.748 174.600 -0.268 0.000 1.027 104 S CA 1.203 59.288 58.200 -0.192 0.000 0.991 104 S CB -0.876 62.251 63.200 -0.121 0.000 0.823 104 S HN 0.206 nan 8.310 nan 0.000 0.469 105 V N 2.627 122.360 119.914 -0.302 0.000 2.295 105 V HA -0.116 4.002 4.120 -0.004 0.000 0.246 105 V C 3.159 179.100 176.094 -0.254 0.000 1.049 105 V CA 1.722 63.845 62.300 -0.296 0.000 1.024 105 V CB -1.486 30.128 31.823 -0.348 0.000 0.648 105 V HN 0.662 nan 8.190 nan 0.000 0.447 106 A N -0.246 122.430 122.820 -0.241 0.000 1.940 106 A HA -0.215 4.103 4.320 -0.004 0.000 0.219 106 A C 2.322 179.757 177.584 -0.248 0.000 1.176 106 A CA 1.576 53.491 52.037 -0.202 0.000 0.631 106 A CB -0.443 18.453 19.000 -0.172 0.000 0.814 106 A HN 0.414 nan 8.150 nan 0.000 0.446 107 R N -1.095 119.192 120.500 -0.355 0.000 2.090 107 R HA -0.035 4.303 4.340 -0.004 0.000 0.228 107 R C 2.022 178.140 176.300 -0.304 0.000 1.110 107 R CA 1.205 57.110 56.100 -0.325 0.000 0.973 107 R CB -1.096 28.977 30.300 -0.378 0.000 0.869 107 R HN 0.548 nan 8.270 nan 0.000 0.440 108 L N 1.452 122.447 121.223 -0.380 0.000 2.093 108 L HA -0.104 4.234 4.340 -0.004 0.000 0.208 108 L C 1.608 178.084 176.870 -0.657 0.000 1.085 108 L CA 1.920 56.402 54.840 -0.597 0.000 0.755 108 L CB -0.681 40.948 42.059 -0.718 0.000 0.904 108 L HN 0.021 nan 8.230 nan 0.000 0.435 109 D N -1.293 118.897 120.400 -0.351 0.000 2.117 109 D HA -0.170 4.467 4.640 -0.004 0.000 0.197 109 D C 2.147 178.463 176.300 0.027 0.000 0.987 109 D CA 1.332 55.308 54.000 -0.040 0.000 0.829 109 D CB 0.117 40.942 40.800 0.041 0.000 0.961 109 D HN 0.205 nan 8.370 nan 0.000 0.460 110 V N 0.621 120.498 119.914 -0.062 0.000 2.343 110 V HA -0.231 3.887 4.120 -0.004 0.000 0.247 110 V C 2.506 178.591 176.094 -0.016 0.000 1.051 110 V CA 1.739 64.025 62.300 -0.023 0.000 1.036 110 V CB -0.880 30.907 31.823 -0.060 0.000 0.654 110 V HN 0.318 nan 8.190 nan 0.000 0.451 111 A N -0.633 122.124 122.820 -0.105 0.000 1.908 111 A HA -0.243 4.075 4.320 -0.004 0.000 0.218 111 A C 2.001 179.594 177.584 0.015 0.000 1.181 111 A CA 2.045 54.019 52.037 -0.105 0.000 0.627 111 A CB -0.710 18.157 19.000 -0.223 0.000 0.818 111 A HN 0.648 nan 8.150 nan 0.000 0.445 112 W N -0.080 121.235 121.300 0.025 0.000 2.379 112 W HA -0.042 4.616 4.660 -0.003 0.000 0.307 112 W C 2.536 179.159 176.519 0.173 0.000 1.200 112 W CA 1.086 58.509 57.345 0.130 0.000 1.297 112 W CB -0.874 28.770 29.460 0.307 0.000 1.140 112 W HN 0.376 nan 8.180 nan 0.000 0.507 113 R N 0.152 120.871 120.500 0.364 0.000 2.120 113 R HA -0.134 4.204 4.340 -0.004 0.000 0.234 113 R C 1.499 177.896 176.300 0.161 0.000 1.123 113 R CA 1.374 57.624 56.100 0.250 0.000 0.975 113 R CB -0.374 30.030 30.300 0.174 0.000 0.866 113 R HN 0.283 nan 8.270 nan 0.000 0.446 114 E N -0.073 120.184 120.200 0.094 0.000 2.463 114 E HA 0.053 4.401 4.350 -0.004 0.000 0.193 114 E C -0.280 176.306 176.600 -0.024 0.000 1.041 114 E CA -0.001 56.419 56.400 0.034 0.000 0.879 114 E CB 0.661 30.367 29.700 0.009 0.000 0.997 114 E HN 0.090 nan 8.360 nan 0.000 0.478 115 T N 1.924 116.435 114.554 -0.071 0.000 2.884 115 T HA 0.105 4.453 4.350 -0.004 0.000 0.298 115 T C 0.440 175.015 174.700 -0.209 0.000 0.998 115 T CA -0.319 61.600 62.100 -0.302 0.000 1.124 115 T CB 1.112 69.474 68.868 -0.844 0.000 0.931 115 T HN 0.131 nan 8.240 nan 0.000 0.531 116 S N 2.026 117.609 115.700 -0.196 0.000 2.632 116 S HA 0.194 4.662 4.470 -0.004 0.000 0.267 116 S C 1.321 175.928 174.600 0.012 0.000 1.276 116 S CA -0.763 57.406 58.200 -0.052 0.000 0.998 116 S CB 1.006 64.185 63.200 -0.035 0.000 0.953 116 S HN 0.824 nan 8.310 nan 0.000 0.547 117 E N 0.789 121.074 120.200 0.142 0.000 2.085 117 E HA -0.229 4.119 4.350 -0.004 0.000 0.194 117 E C 0.951 177.674 176.600 0.204 0.000 0.994 117 E CA 1.947 58.497 56.400 0.250 0.000 0.801 117 E CB -0.209 29.585 29.700 0.157 0.000 0.743 117 E HN 0.753 nan 8.360 nan 0.000 0.453 118 D N 0.101 120.565 120.400 0.107 0.000 2.144 118 D HA -0.125 4.513 4.640 -0.004 0.000 0.200 118 D C 1.881 178.238 176.300 0.095 0.000 0.978 118 D CA 1.240 55.295 54.000 0.092 0.000 0.833 118 D CB -0.414 40.423 40.800 0.062 0.000 0.961 118 D HN 0.330 nan 8.370 nan 0.000 0.470 119 A N 0.569 123.403 122.820 0.023 0.000 1.948 119 A HA -0.194 4.124 4.320 -0.004 0.000 0.220 119 A C 2.131 179.708 177.584 -0.012 0.000 1.177 119 A CA 1.271 53.282 52.037 -0.044 0.000 0.636 119 A CB -1.358 17.511 19.000 -0.218 0.000 0.815 119 A HN 0.329 nan 8.150 nan 0.000 0.449 120 W N 0.767 122.101 121.300 0.057 0.000 2.331 120 W HA -0.198 4.460 4.660 -0.004 0.000 0.291 120 W C 2.547 179.088 176.519 0.037 0.000 1.214 120 W CA 1.485 58.856 57.345 0.045 0.000 1.228 120 W CB -0.064 29.410 29.460 0.023 0.000 1.135 120 W HN 0.514 nan 8.180 nan 0.000 0.537 121 S N -1.720 114.131 115.700 0.251 0.000 2.556 121 S HA 0.015 4.482 4.470 -0.004 0.000 0.216 121 S C 0.541 175.189 174.600 0.079 0.000 0.970 121 S CA -0.337 57.947 58.200 0.140 0.000 0.912 121 S CB -0.582 62.673 63.200 0.091 0.000 0.790 121 S HN 0.181 nan 8.310 nan 0.000 0.504 122 H N 2.596 121.664 119.070 -0.004 0.000 2.928 122 H HA 0.254 4.808 4.556 -0.003 0.000 0.338 122 H C -0.110 175.132 175.328 -0.142 0.000 1.047 122 H CA 0.588 56.593 56.048 -0.071 0.000 1.435 122 H CB 0.457 30.159 29.762 -0.100 0.000 1.428 122 H HN 0.460 nan 8.280 nan 0.000 0.590 123 E N 3.765 123.861 120.200 -0.175 0.000 2.290 123 E HA 0.311 4.659 4.350 -0.004 0.000 0.277 123 E C -0.517 175.908 176.600 -0.292 0.000 1.035 123 E CA -0.509 55.802 56.400 -0.149 0.000 0.873 123 E CB 0.512 30.117 29.700 -0.158 0.000 1.029 123 E HN 0.448 nan 8.360 nan 0.000 0.419 124 V N 1.656 121.314 119.914 -0.427 0.000 3.158 124 V HA 0.651 4.768 4.120 -0.004 0.000 0.311 124 V C -1.334 174.519 176.094 -0.401 0.000 1.181 124 V CA -1.197 60.545 62.300 -0.930 0.000 1.054 124 V CB 1.671 32.946 31.823 -0.912 0.000 1.085 124 V HN 0.528 nan 8.190 nan 0.000 0.446 125 L N 2.095 123.164 121.223 -0.256 0.000 2.341 125 L HA 0.784 5.122 4.340 -0.004 0.000 0.278 125 L C 0.547 177.502 176.870 0.141 0.000 1.005 125 L CA 0.421 55.317 54.840 0.093 0.000 0.818 125 L CB 1.958 44.194 42.059 0.295 0.000 1.259 125 L HN 1.218 nan 8.230 nan 0.000 0.418 126 T N 1.058 115.684 114.554 0.119 0.000 2.816 126 T HA 0.489 4.837 4.350 -0.004 0.000 0.282 126 T C 1.211 176.009 174.700 0.162 0.000 0.993 126 T CA -0.042 62.138 62.100 0.134 0.000 0.994 126 T CB 1.147 70.090 68.868 0.126 0.000 1.025 126 T HN 0.695 nan 8.240 nan 0.000 0.529 127 A N 0.206 123.138 122.820 0.186 0.000 2.070 127 A HA -0.018 4.300 4.320 -0.004 0.000 0.220 127 A C 2.119 179.795 177.584 0.153 0.000 1.159 127 A CA 0.800 52.970 52.037 0.222 0.000 0.656 127 A CB -0.657 18.548 19.000 0.342 0.000 0.800 127 A HN 0.701 nan 8.150 nan 0.000 0.453 128 Q N -1.135 118.742 119.800 0.128 0.000 2.280 128 Q HA 0.224 4.562 4.340 -0.004 0.000 0.202 128 Q C 1.068 177.128 176.000 0.100 0.000 0.903 128 Q CA 0.546 56.410 55.803 0.101 0.000 0.948 128 Q CB -0.205 28.587 28.738 0.091 0.000 1.058 128 Q HN 0.907 nan 8.270 nan 0.000 0.493 129 G N 1.354 110.221 108.800 0.111 0.000 2.143 129 G HA2 -0.319 3.639 3.960 -0.004 0.000 0.248 129 G HA3 -0.319 3.639 3.960 -0.004 0.000 0.248 129 G C -0.003 174.953 174.900 0.094 0.000 0.991 129 G CA 0.001 45.164 45.100 0.104 0.000 0.689 129 G HN 0.291 nan 8.290 nan 0.000 0.522 130 R N 0.239 120.796 120.500 0.094 0.000 2.349 130 R HA 0.512 4.849 4.340 -0.004 0.000 0.299 130 R C -0.235 176.103 176.300 0.064 0.000 1.027 130 R CA -0.190 55.956 56.100 0.078 0.000 0.958 130 R CB 0.905 31.256 30.300 0.084 0.000 1.047 130 R HN 0.126 nan 8.270 nan 0.000 0.468 131 T N 3.232 117.813 114.554 0.044 0.000 2.738 131 T HA 0.358 4.706 4.350 -0.004 0.000 0.298 131 T C -0.111 174.590 174.700 0.002 0.000 0.962 131 T CA -0.565 61.547 62.100 0.020 0.000 0.972 131 T CB 0.603 69.484 68.868 0.023 0.000 0.928 131 T HN 0.447 nan 8.240 nan 0.000 0.474 132 V N 1.921 121.826 119.914 -0.015 0.000 3.159 132 V HA 0.846 4.964 4.120 -0.004 0.000 0.308 132 V C -2.919 173.165 176.094 -0.017 0.000 1.190 132 V CA -3.069 59.228 62.300 -0.005 0.000 1.037 132 V CB 2.223 34.067 31.823 0.036 0.000 1.060 132 V HN 0.463 nan 8.190 nan 0.000 0.437 133 P HA 0.281 nan 4.420 nan 0.000 0.274 133 P C 0.679 178.034 177.300 0.092 0.000 1.231 133 P CA 0.357 63.483 63.100 0.043 0.000 0.790 133 P CB 1.627 33.367 31.700 0.067 0.000 0.951 134 A N 2.700 125.582 122.820 0.104 0.000 2.032 134 A HA -0.204 4.114 4.320 -0.004 0.000 0.221 134 A C 2.174 179.958 177.584 0.334 0.000 1.165 134 A CA 2.354 54.475 52.037 0.140 0.000 0.645 134 A CB -1.801 17.236 19.000 0.061 0.000 0.807 134 A HN 0.678 nan 8.150 nan 0.000 0.453 135 S N -0.217 115.737 115.700 0.425 0.000 2.440 135 S HA -0.207 4.260 4.470 -0.004 0.000 0.238 135 S C 1.584 176.373 174.600 0.315 0.000 1.010 135 S CA 1.451 59.912 58.200 0.436 0.000 0.972 135 S CB -0.329 62.997 63.200 0.210 0.000 0.774 135 S HN 0.615 nan 8.310 nan 0.000 0.501 136 E N 2.097 122.469 120.200 0.286 0.000 2.209 136 E HA -0.152 4.196 4.350 -0.004 0.000 0.196 136 E C 2.054 178.866 176.600 0.354 0.000 0.993 136 E CA 1.713 58.307 56.400 0.323 0.000 0.819 136 E CB -0.812 29.029 29.700 0.236 0.000 0.745 136 E HN 0.855 nan 8.360 nan 0.000 0.477 137 T N -1.578 113.185 114.554 0.348 0.000 2.881 137 T HA -0.154 4.194 4.350 -0.004 0.000 0.270 137 T C 1.897 176.838 174.700 0.401 0.000 1.068 137 T CA 1.221 63.560 62.100 0.398 0.000 1.131 137 T CB -0.393 68.808 68.868 0.554 0.000 0.871 137 T HN 0.180 nan 8.240 nan 0.000 0.479 138 L N -0.769 120.603 121.223 0.248 0.000 2.046 138 L HA 0.042 4.380 4.340 -0.004 0.000 0.208 138 L C 2.749 179.734 176.870 0.191 0.000 1.077 138 L CA 1.663 56.522 54.840 0.032 0.000 0.747 138 L CB -0.644 41.374 42.059 -0.067 0.000 0.896 138 L HN 0.495 nan 8.230 nan 0.000 0.432 139 W N 0.988 122.321 121.300 0.056 0.000 2.407 139 W HA -0.187 4.472 4.660 -0.003 0.000 0.305 139 W C 2.316 178.737 176.519 -0.163 0.000 1.196 139 W CA 0.993 58.119 57.345 -0.364 0.000 1.311 139 W CB -0.122 29.269 29.460 -0.115 0.000 1.135 139 W HN 0.104 nan 8.180 nan 0.000 0.514 140 M N 0.568 120.049 119.600 -0.198 0.000 2.080 140 M HA -0.250 4.227 4.480 -0.004 0.000 0.260 140 M C 2.210 178.371 176.300 -0.232 0.000 1.068 140 M CA 2.082 57.220 55.300 -0.270 0.000 1.109 140 M CB -0.716 31.898 32.600 0.024 0.000 1.342 140 M HN -0.154 nan 8.290 nan 0.000 0.405 141 R N 0.349 120.833 120.500 -0.026 0.000 2.075 141 R HA -0.026 4.312 4.340 -0.004 0.000 0.232 141 R C 2.070 178.327 176.300 -0.073 0.000 1.126 141 R CA 1.913 58.037 56.100 0.041 0.000 0.963 141 R CB -0.691 29.815 30.300 0.344 0.000 0.858 141 R HN 0.230 nan 8.270 nan 0.000 0.435 142 S N 0.260 115.881 115.700 -0.132 0.000 2.368 142 S HA -0.149 4.318 4.470 -0.004 0.000 0.225 142 S C 1.837 176.337 174.600 -0.166 0.000 1.030 142 S CA 1.431 59.596 58.200 -0.059 0.000 0.999 142 S CB -0.338 62.800 63.200 -0.105 0.000 0.844 142 S HN 0.390 nan 8.310 nan 0.000 0.459 143 R N 1.181 121.314 120.500 -0.613 0.000 2.083 143 R HA -0.123 4.215 4.340 -0.004 0.000 0.237 143 R C 2.113 178.240 176.300 -0.288 0.000 1.137 143 R CA 1.412 57.157 56.100 -0.592 0.000 0.951 143 R CB -0.143 29.626 30.300 -0.886 0.000 0.851 143 R HN 0.298 nan 8.270 nan 0.000 0.434 144 E N 0.134 120.178 120.200 -0.261 0.000 2.017 144 E HA -0.172 4.176 4.350 -0.004 0.000 0.193 144 E C 2.113 178.603 176.600 -0.183 0.000 0.997 144 E CA 1.841 58.122 56.400 -0.198 0.000 0.804 144 E CB -0.432 29.209 29.700 -0.099 0.000 0.757 144 E HN 0.388 nan 8.360 nan 0.000 0.448 145 V N -1.856 117.940 119.914 -0.196 0.000 2.307 145 V HA -0.180 3.938 4.120 -0.004 0.000 0.245 145 V C 2.143 178.172 176.094 -0.109 0.000 1.045 145 V CA 1.696 63.844 62.300 -0.255 0.000 1.024 145 V CB -1.346 30.286 31.823 -0.319 0.000 0.651 145 V HN 0.233 nan 8.190 nan 0.000 0.449 146 W N 0.277 121.554 121.300 -0.038 0.000 2.363 146 W HA 0.051 4.708 4.660 -0.004 0.000 0.296 146 W C 2.426 178.885 176.519 -0.099 0.000 1.212 146 W CA 1.398 58.740 57.345 -0.005 0.000 1.260 146 W CB -0.231 29.192 29.460 -0.063 0.000 1.131 146 W HN 0.203 nan 8.180 nan 0.000 0.530 147 I N -1.349 119.238 120.570 0.028 0.000 2.339 147 I HA -0.244 3.924 4.170 -0.004 0.000 0.245 147 I C 2.165 178.195 176.117 -0.146 0.000 1.096 147 I CA 0.895 62.097 61.300 -0.163 0.000 1.408 147 I CB -0.714 37.190 38.000 -0.160 0.000 1.092 147 I HN -0.031 nan 8.210 nan 0.000 0.423 148 H N 0.918 119.971 119.070 -0.028 0.000 2.545 148 H HA 0.057 4.611 4.556 -0.003 0.000 0.282 148 H C 2.207 177.587 175.328 0.085 0.000 1.020 148 H CA 0.971 57.015 56.048 -0.007 0.000 1.243 148 H CB -0.163 29.569 29.762 -0.050 0.000 1.377 148 H HN 0.330 nan 8.280 nan 0.000 0.581 149 A N 0.422 123.363 122.820 0.200 0.000 1.933 149 A HA -0.096 4.222 4.320 -0.004 0.000 0.218 149 A C 2.703 180.231 177.584 -0.093 0.000 1.175 149 A CA 1.377 53.424 52.037 0.017 0.000 0.628 149 A CB -0.587 18.370 19.000 -0.072 0.000 0.814 149 A HN 0.229 nan 8.150 nan 0.000 0.444 150 V N 0.622 120.491 119.914 -0.074 0.000 2.379 150 V HA -0.193 3.925 4.120 -0.004 0.000 0.245 150 V C 1.970 178.042 176.094 -0.036 0.000 1.044 150 V CA 2.024 64.265 62.300 -0.099 0.000 1.036 150 V CB -0.813 30.849 31.823 -0.269 0.000 0.664 150 V HN 0.473 nan 8.190 nan 0.000 0.453 151 D N 0.362 120.764 120.400 0.004 0.000 2.221 151 D HA -0.127 4.511 4.640 -0.004 0.000 0.204 151 D C 2.069 178.357 176.300 -0.020 0.000 0.982 151 D CA 0.973 54.990 54.000 0.029 0.000 0.857 151 D CB -0.227 40.618 40.800 0.076 0.000 0.934 151 D HN 0.348 nan 8.370 nan 0.000 0.475 152 L N -0.058 121.121 121.223 -0.073 0.000 2.261 152 L HA -0.084 4.254 4.340 -0.004 0.000 0.216 152 L C 1.493 178.301 176.870 -0.103 0.000 1.114 152 L CA 0.923 55.676 54.840 -0.145 0.000 0.777 152 L CB -0.499 41.389 42.059 -0.285 0.000 0.910 152 L HN 0.174 nan 8.230 nan 0.000 0.440 153 G N -1.112 107.650 108.800 -0.062 0.000 2.182 153 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.248 153 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.248 153 G C 0.510 175.387 174.900 -0.039 0.000 1.042 153 G CA 0.408 45.491 45.100 -0.029 0.000 0.775 153 G HN 0.517 nan 8.290 nan 0.000 0.501 154 A N -0.974 121.805 122.820 -0.068 0.000 3.152 154 A HA 0.814 5.132 4.320 -0.004 0.000 0.206 154 A C 2.023 179.585 177.584 -0.036 0.000 2.224 154 A CA 1.897 53.897 52.037 -0.063 0.000 1.378 154 A CB -0.203 18.732 19.000 -0.107 0.000 1.222 154 A HN 1.545 nan 8.150 nan 0.000 0.419 155 V N -3.393 116.496 119.914 -0.042 0.000 3.398 155 V HA 0.652 4.770 4.120 -0.004 0.000 0.298 155 V C 0.732 176.840 176.094 0.022 0.000 1.496 155 V CA 0.178 62.477 62.300 -0.002 0.000 1.044 155 V CB -0.600 31.229 31.823 0.009 0.000 0.880 155 V HN 0.859 nan 8.190 nan 0.000 0.443 156 A N 1.811 124.625 122.820 -0.010 0.000 2.407 156 A HA 0.695 5.013 4.320 -0.004 0.000 0.248 156 A C 0.619 178.248 177.584 0.074 0.000 1.082 156 A CA 0.818 52.893 52.037 0.064 0.000 0.785 156 A CB 0.163 19.134 19.000 -0.048 0.000 1.020 156 A HN 1.030 nan 8.150 nan 0.000 0.489 157 T N -2.137 112.490 114.554 0.122 0.000 2.838 157 T HA 0.588 4.935 4.350 -0.004 0.000 0.292 157 T C 0.253 174.979 174.700 0.043 0.000 1.113 157 T CA -0.363 61.793 62.100 0.093 0.000 1.008 157 T CB 0.549 69.495 68.868 0.130 0.000 1.259 157 T HN 0.255 nan 8.240 nan 0.000 0.520 158 F N 0.663 120.666 119.950 0.089 0.000 2.407 158 F HA 0.219 4.744 4.527 -0.004 0.000 0.299 158 F C 2.643 178.454 175.800 0.018 0.000 1.097 158 F CA 1.310 59.343 58.000 0.056 0.000 1.422 158 F CB -0.452 38.566 39.000 0.030 0.000 1.067 158 F HN 0.835 nan 8.300 nan 0.000 0.539 159 G N -0.660 108.248 108.800 0.180 0.000 2.471 159 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.219 159 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.219 159 G C 1.328 176.247 174.900 0.032 0.000 1.125 159 G CA 0.838 45.991 45.100 0.090 0.000 0.775 159 G HN 0.204 nan 8.290 nan 0.000 0.548 160 D N 0.504 120.929 120.400 0.041 0.000 2.224 160 D HA -0.004 4.634 4.640 -0.004 0.000 0.205 160 D C 1.257 177.467 176.300 -0.151 0.000 0.965 160 D CA 0.190 54.183 54.000 -0.011 0.000 0.852 160 D CB 0.111 40.943 40.800 0.053 0.000 0.947 160 D HN 0.297 nan 8.370 nan 0.000 0.494 161 I N 2.563 123.026 120.570 -0.179 0.000 2.517 161 I HA 0.049 4.216 4.170 -0.004 0.000 0.285 161 I C -2.080 173.740 176.117 -0.496 0.000 1.106 161 I CA -1.652 59.346 61.300 -0.504 0.000 1.402 161 I CB 0.335 38.169 38.000 -0.277 0.000 1.399 161 I HN -0.330 nan 8.210 nan 0.000 0.535 162 P HA -0.091 nan 4.420 nan 0.000 0.261 162 P C 0.723 177.865 177.300 -0.262 0.000 1.173 162 P CA 0.266 63.119 63.100 -0.411 0.000 0.760 162 P CB 0.539 31.980 31.700 -0.432 0.000 0.783 163 E N 3.048 123.154 120.200 -0.155 0.000 2.114 163 E HA -0.238 4.110 4.350 -0.004 0.000 0.199 163 E C 1.594 178.147 176.600 -0.079 0.000 1.008 163 E CA 1.313 57.655 56.400 -0.097 0.000 0.810 163 E CB -0.205 29.456 29.700 -0.065 0.000 0.739 163 E HN 0.222 nan 8.360 nan 0.000 0.456 164 V N 0.638 120.507 119.914 -0.074 0.000 2.469 164 V HA -0.235 3.882 4.120 -0.004 0.000 0.251 164 V C 2.034 178.126 176.094 -0.003 0.000 1.064 164 V CA 1.767 64.043 62.300 -0.039 0.000 1.066 164 V CB -0.252 31.552 31.823 -0.031 0.000 0.667 164 V HN 0.341 nan 8.190 nan 0.000 0.461 165 I N -0.782 119.779 120.570 -0.015 0.000 2.333 165 I HA -0.171 3.997 4.170 -0.004 0.000 0.246 165 I C 2.273 178.410 176.117 0.033 0.000 1.106 165 I CA 1.323 62.658 61.300 0.060 0.000 1.411 165 I CB -0.185 37.735 38.000 -0.133 0.000 1.082 165 I HN 0.276 nan 8.210 nan 0.000 0.420 166 L N 0.197 121.388 121.223 -0.054 0.000 2.046 166 L HA -0.185 4.153 4.340 -0.004 0.000 0.208 166 L C 2.763 179.568 176.870 -0.108 0.000 1.077 166 L CA 1.357 56.162 54.840 -0.058 0.000 0.747 166 L CB -0.588 41.436 42.059 -0.058 0.000 0.896 166 L HN 0.173 nan 8.230 nan 0.000 0.432 167 R N -0.590 119.860 120.500 -0.084 0.000 2.081 167 R HA -0.120 4.218 4.340 -0.004 0.000 0.235 167 R C 2.266 178.496 176.300 -0.118 0.000 1.131 167 R CA 1.884 57.938 56.100 -0.077 0.000 0.960 167 R CB -0.651 29.648 30.300 -0.001 0.000 0.856 167 R HN 0.350 nan 8.270 nan 0.000 0.436 168 T N 1.682 116.159 114.554 -0.128 0.000 2.821 168 T HA -0.061 4.286 4.350 -0.004 0.000 0.267 168 T C 1.914 176.522 174.700 -0.153 0.000 1.046 168 T CA 0.892 62.840 62.100 -0.253 0.000 1.139 168 T CB -0.076 68.422 68.868 -0.617 0.000 0.871 168 T HN 0.130 nan 8.240 nan 0.000 0.454 169 L N 0.635 121.849 121.223 -0.015 0.000 2.056 169 L HA -0.027 4.311 4.340 -0.004 0.000 0.207 169 L C 3.069 179.737 176.870 -0.337 0.000 1.078 169 L CA 1.072 55.882 54.840 -0.050 0.000 0.749 169 L CB -0.663 41.366 42.059 -0.050 0.000 0.901 169 L HN 0.245 nan 8.230 nan 0.000 0.433 170 A N 0.096 122.650 122.820 -0.443 0.000 1.908 170 A HA -0.206 4.112 4.320 -0.004 0.000 0.218 170 A C 2.498 179.705 177.584 -0.628 0.000 1.181 170 A CA 1.909 53.493 52.037 -0.755 0.000 0.627 170 A CB -0.675 17.539 19.000 -1.310 0.000 0.818 170 A HN 0.417 nan 8.150 nan 0.000 0.445 171 A N -0.557 122.062 122.820 -0.335 0.000 1.872 171 A HA -0.133 4.185 4.320 -0.004 0.000 0.214 171 A C 2.053 179.568 177.584 -0.114 0.000 1.187 171 A CA 1.712 53.724 52.037 -0.042 0.000 0.614 171 A CB -0.569 18.468 19.000 0.061 0.000 0.826 171 A HN 0.661 nan 8.150 nan 0.000 0.442 172 E N -0.056 120.065 120.200 -0.130 0.000 2.038 172 E HA -0.194 4.154 4.350 -0.004 0.000 0.195 172 E C 1.907 178.386 176.600 -0.201 0.000 1.000 172 E CA 1.500 57.863 56.400 -0.062 0.000 0.803 172 E CB -0.260 29.512 29.700 0.119 0.000 0.750 172 E HN 0.641 nan 8.360 nan 0.000 0.448 173 I N 1.084 121.348 120.570 -0.510 0.000 2.163 173 I HA -0.291 3.877 4.170 -0.004 0.000 0.243 173 I C 2.780 178.262 176.117 -1.059 0.000 1.085 173 I CA 1.830 62.538 61.300 -0.987 0.000 1.347 173 I CB -0.631 36.487 38.000 -1.470 0.000 1.044 173 I HN 0.344 nan 8.210 nan 0.000 0.408 174 T N -1.840 112.259 114.554 -0.758 0.000 2.904 174 T HA -0.168 4.180 4.350 -0.004 0.000 0.267 174 T C 1.757 176.403 174.700 -0.090 0.000 1.059 174 T CA 0.914 62.777 62.100 -0.395 0.000 1.137 174 T CB -0.347 68.460 68.868 -0.102 0.000 0.879 174 T HN 0.398 nan 8.240 nan 0.000 0.467 175 Q N 0.767 120.513 119.800 -0.089 0.000 2.119 175 Q HA 0.004 4.342 4.340 -0.004 0.000 0.201 175 Q C 2.401 178.431 176.000 0.049 0.000 0.972 175 Q CA 1.241 57.050 55.803 0.010 0.000 0.847 175 Q CB -0.157 28.586 28.738 0.008 0.000 0.903 175 Q HN 0.575 nan 8.270 nan 0.000 0.433 176 K N -0.029 120.380 120.400 0.014 0.000 2.025 176 K HA -0.162 4.156 4.320 -0.004 0.000 0.207 176 K C 1.691 178.434 176.600 0.239 0.000 1.049 176 K CA 1.194 57.553 56.287 0.120 0.000 0.933 176 K CB 0.016 32.618 32.500 0.170 0.000 0.714 176 K HN 0.203 nan 8.250 nan 0.000 0.438 177 W N 1.320 122.679 121.300 0.099 0.000 2.335 177 W HA -0.129 4.529 4.660 -0.003 0.000 0.311 177 W C 2.282 178.839 176.519 0.064 0.000 1.213 177 W CA 1.313 58.705 57.345 0.078 0.000 1.274 177 W CB -1.407 28.086 29.460 0.054 0.000 1.148 177 W HN 0.146 nan 8.180 nan 0.000 0.498 178 T N 0.803 115.537 114.554 0.301 0.000 2.635 178 T HA -0.246 4.102 4.350 -0.004 0.000 0.267 178 T C 2.025 176.810 174.700 0.141 0.000 1.040 178 T CA 2.868 65.079 62.100 0.185 0.000 1.156 178 T CB -0.800 68.149 68.868 0.135 0.000 0.863 178 T HN 0.246 nan 8.240 nan 0.000 0.430 179 S N 1.642 117.422 115.700 0.134 0.000 2.419 179 S HA -0.154 4.314 4.470 -0.004 0.000 0.235 179 S C 1.720 176.386 174.600 0.109 0.000 1.019 179 S CA 0.938 59.202 58.200 0.107 0.000 0.982 179 S CB -0.454 62.807 63.200 0.101 0.000 0.789 179 S HN 0.630 nan 8.310 nan 0.000 0.490 180 Q N 0.302 120.185 119.800 0.139 0.000 2.247 180 Q HA 0.361 4.699 4.340 -0.004 0.000 0.204 180 Q C 1.107 177.166 176.000 0.098 0.000 0.872 180 Q CA 0.143 56.019 55.803 0.120 0.000 0.951 180 Q CB 0.452 29.279 28.738 0.148 0.000 1.099 180 Q HN 0.731 nan 8.270 nan 0.000 0.501 181 G N 1.192 110.051 108.800 0.099 0.000 2.153 181 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.252 181 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.252 181 G C 0.242 175.176 174.900 0.056 0.000 0.994 181 G CA 0.247 45.390 45.100 0.072 0.000 0.698 181 G HN 0.528 nan 8.290 nan 0.000 0.521 182 A N -0.617 122.248 122.820 0.075 0.000 2.286 182 A HA 0.861 5.179 4.320 -0.004 0.000 0.286 182 A C 1.757 179.314 177.584 -0.044 0.000 1.097 182 A CA 0.764 52.793 52.037 -0.013 0.000 0.821 182 A CB 0.549 19.512 19.000 -0.062 0.000 1.076 182 A HN 2.269 nan 8.150 nan 0.000 0.490 183 G N 0.662 109.359 108.800 -0.171 0.000 2.295 183 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.287 183 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.287 183 G C -0.138 174.744 174.900 -0.029 0.000 1.055 183 G CA 0.434 45.437 45.100 -0.162 0.000 0.922 183 G HN 0.910 nan 8.290 nan 0.000 0.503 184 E N -0.457 119.731 120.200 -0.020 0.000 2.585 184 E HA 0.346 4.694 4.350 -0.004 0.000 0.252 184 E C 1.538 178.145 176.600 0.011 0.000 0.981 184 E CA 0.889 57.293 56.400 0.008 0.000 0.943 184 E CB 0.266 29.968 29.700 0.002 0.000 0.923 184 E HN 1.413 nan 8.360 nan 0.000 0.486 185 G N 2.777 111.594 108.800 0.028 0.000 2.234 185 G HA2 -0.316 3.642 3.960 -0.004 0.000 0.260 185 G HA3 -0.316 3.642 3.960 -0.004 0.000 0.260 185 G C 0.082 175.006 174.900 0.040 0.000 0.987 185 G CA 0.284 45.401 45.100 0.028 0.000 0.625 185 G HN 0.448 nan 8.290 nan 0.000 0.532 186 L N 1.549 122.801 121.223 0.050 0.000 2.367 186 L HA 0.681 5.019 4.340 -0.004 0.000 0.275 186 L C 0.022 176.971 176.870 0.131 0.000 1.129 186 L CA -0.512 54.376 54.840 0.079 0.000 0.839 186 L CB 1.603 43.699 42.059 0.062 0.000 1.133 186 L HN 0.184 nan 8.230 nan 0.000 0.453 187 V N 6.370 126.358 119.914 0.125 0.000 2.623 187 V HA 0.399 4.517 4.120 -0.004 0.000 0.304 187 V C -0.191 175.992 176.094 0.148 0.000 1.054 187 V CA -0.710 61.672 62.300 0.136 0.000 0.882 187 V CB 1.746 33.616 31.823 0.079 0.000 1.002 187 V HN 0.613 nan 8.190 nan 0.000 0.424 188 L N 5.064 126.410 121.223 0.205 0.000 2.312 188 L HA 0.599 4.937 4.340 -0.004 0.000 0.281 188 L C -0.638 176.343 176.870 0.185 0.000 1.070 188 L CA -0.548 54.409 54.840 0.196 0.000 0.805 188 L CB 1.407 43.601 42.059 0.224 0.000 1.174 188 L HN 0.463 nan 8.230 nan 0.000 0.434 189 L N 3.114 124.405 121.223 0.113 0.000 2.343 189 L HA 0.374 4.712 4.340 -0.004 0.000 0.278 189 L C -0.489 176.433 176.870 0.087 0.000 0.996 189 L CA -0.223 54.669 54.840 0.087 0.000 0.831 189 L CB 1.464 43.540 42.059 0.028 0.000 1.232 189 L HN 0.433 nan 8.230 nan 0.000 0.413 190 D N 3.566 124.043 120.400 0.129 0.000 2.470 190 D HA 0.009 4.647 4.640 -0.004 0.000 0.226 190 D C 0.940 177.265 176.300 0.041 0.000 1.196 190 D CA 0.277 54.339 54.000 0.103 0.000 0.979 190 D CB 0.704 41.608 40.800 0.174 0.000 1.059 190 D HN 0.802 nan 8.370 nan 0.000 0.515 191 E N 3.154 123.366 120.200 0.019 0.000 2.038 191 E HA -0.152 4.196 4.350 -0.004 0.000 0.195 191 E C -0.852 175.748 176.600 -0.000 0.000 1.000 191 E CA 1.088 57.490 56.400 0.003 0.000 0.803 191 E CB -0.165 29.532 29.700 -0.005 0.000 0.750 191 E HN 0.364 nan 8.360 nan 0.000 0.448 192 P HA -0.102 nan 4.420 nan 0.000 0.216 192 P C 0.922 178.220 177.300 -0.003 0.000 1.153 192 P CA 1.491 64.591 63.100 -0.001 0.000 0.858 192 P CB 0.129 31.829 31.700 0.001 0.000 0.789 193 S N -1.844 113.857 115.700 0.002 0.000 2.556 193 S HA 0.083 4.551 4.470 -0.004 0.000 0.216 193 S C 0.670 175.259 174.600 -0.019 0.000 0.970 193 S CA 0.243 58.440 58.200 -0.006 0.000 0.912 193 S CB -0.643 62.559 63.200 0.004 0.000 0.790 193 S HN 0.106 nan 8.310 nan 0.000 0.504 194 S N 1.826 117.516 115.700 -0.018 0.000 3.631 194 S HA -0.160 4.308 4.470 -0.004 0.000 0.366 194 S C -0.276 174.287 174.600 -0.062 0.000 0.993 194 S CA 0.661 58.842 58.200 -0.032 0.000 1.167 194 S CB -1.579 61.601 63.200 -0.033 0.000 0.909 194 S HN 0.525 nan 8.310 nan 0.000 0.478 195 T N 2.737 117.248 114.554 -0.072 0.000 2.786 195 T HA 0.464 4.812 4.350 -0.004 0.000 0.283 195 T C 0.081 174.623 174.700 -0.263 0.000 0.992 195 T CA -0.589 61.396 62.100 -0.192 0.000 0.954 195 T CB 1.119 69.860 68.868 -0.213 0.000 0.934 195 T HN 0.402 nan 8.240 nan 0.000 0.440 196 R N 1.968 122.285 120.500 -0.305 0.000 2.404 196 R HA 0.431 4.769 4.340 -0.004 0.000 0.291 196 R C -1.064 174.990 176.300 -0.410 0.000 1.025 196 R CA -0.557 55.413 56.100 -0.217 0.000 0.991 196 R CB 0.889 31.125 30.300 -0.107 0.000 1.053 196 R HN 0.596 nan 8.270 nan 0.000 0.479 197 Y N 3.184 123.484 120.300 0.001 0.000 2.749 197 Y HA 0.254 4.802 4.550 -0.004 0.000 0.343 197 Y C -2.025 173.897 175.900 0.037 0.000 1.015 197 Y CA -2.454 55.643 58.100 -0.004 0.000 1.270 197 Y CB 0.954 39.393 38.460 -0.035 0.000 1.097 197 Y HN 0.423 nan 8.280 nan 0.000 0.571 198 P HA 0.359 nan 4.420 nan 0.000 0.276 198 P C -0.214 177.192 177.300 0.177 0.000 1.244 198 P CA 0.073 63.254 63.100 0.136 0.000 0.801 198 P CB 2.268 34.012 31.700 0.074 0.000 1.006 199 A N 2.083 125.029 122.820 0.209 0.000 3.538 199 A HA 0.721 5.038 4.320 -0.004 0.000 0.174 199 A C 0.222 177.904 177.584 0.163 0.000 1.733 199 A CA -0.233 51.962 52.037 0.262 0.000 0.888 199 A CB -0.555 18.657 19.000 0.353 0.000 1.804 199 A HN 0.582 nan 8.150 nan 0.000 0.626 200 A N 1.008 123.916 122.820 0.146 0.000 2.462 200 A HA 0.537 4.854 4.320 -0.004 0.000 0.243 200 A C -2.167 175.458 177.584 0.068 0.000 1.076 200 A CA -0.961 51.133 52.037 0.095 0.000 0.773 200 A CB -0.685 18.363 19.000 0.079 0.000 1.010 200 A HN 0.518 nan 8.150 nan 0.000 0.493 201 P HA 0.396 nan 4.420 nan 0.000 0.272 201 P C 0.109 177.427 177.300 0.030 0.000 1.223 201 P CA 0.316 63.439 63.100 0.039 0.000 0.784 201 P CB 1.192 32.911 31.700 0.032 0.000 0.923 202 G N 1.020 109.835 108.800 0.024 0.000 2.677 202 G HA2 0.268 4.226 3.960 -0.004 0.000 0.291 202 G HA3 0.268 4.226 3.960 -0.004 0.000 0.291 202 G C 0.467 175.375 174.900 0.013 0.000 1.435 202 G CA -0.536 44.575 45.100 0.017 0.000 0.826 202 G HN 0.465 nan 8.290 nan 0.000 0.491 203 Q N -0.390 119.416 119.800 0.009 0.000 2.123 203 Q HA -0.003 4.335 4.340 -0.004 0.000 0.199 203 Q C -0.606 175.398 176.000 0.006 0.000 0.966 203 Q CA 0.895 56.702 55.803 0.007 0.000 0.845 203 Q CB 0.149 28.890 28.738 0.005 0.000 0.907 203 Q HN 0.394 nan 8.270 nan 0.000 0.439 204 D N 2.446 122.849 120.400 0.006 0.000 2.443 204 D HA 0.177 4.815 4.640 -0.004 0.000 0.221 204 D C -0.823 175.481 176.300 0.007 0.000 1.097 204 D CA -0.082 53.921 54.000 0.005 0.000 0.865 204 D CB 1.135 41.936 40.800 0.002 0.000 1.034 204 D HN 0.271 nan 8.370 nan 0.000 0.511 205 E N 1.546 121.751 120.200 0.008 0.000 2.338 205 E HA 0.267 4.615 4.350 -0.004 0.000 0.272 205 E C -1.070 175.535 176.600 0.009 0.000 1.029 205 E CA -0.372 56.035 56.400 0.012 0.000 0.872 205 E CB 0.936 30.643 29.700 0.011 0.000 1.015 205 E HN 0.047 nan 8.360 nan 0.000 0.417 206 V N 5.459 125.382 119.914 0.015 0.000 2.447 206 V HA 0.179 4.296 4.120 -0.004 0.000 0.292 206 V C -0.575 175.528 176.094 0.014 0.000 1.021 206 V CA -0.838 61.468 62.300 0.009 0.000 0.850 206 V CB 1.762 33.591 31.823 0.009 0.000 1.005 206 V HN 0.490 nan 8.190 nan 0.000 0.426 207 V N 5.872 125.787 119.914 0.001 0.000 2.383 207 V HA 0.395 4.513 4.120 -0.004 0.000 0.275 207 V C 0.021 176.095 176.094 -0.034 0.000 1.036 207 V CA -0.514 61.786 62.300 0.000 0.000 0.889 207 V CB 1.739 33.560 31.823 -0.002 0.000 0.985 207 V HN 0.586 nan 8.190 nan 0.000 0.459 208 V N 5.507 125.394 119.914 -0.046 0.000 2.333 208 V HA 0.514 4.632 4.120 -0.004 0.000 0.274 208 V C 0.338 176.366 176.094 -0.109 0.000 1.028 208 V CA -0.142 62.065 62.300 -0.155 0.000 0.851 208 V CB 1.416 33.036 31.823 -0.339 0.000 1.000 208 V HN 1.018 nan 8.190 nan 0.000 0.456 209 S N 3.410 119.049 115.700 -0.102 0.000 2.638 209 S HA 1.038 5.506 4.470 -0.004 0.000 0.302 209 S C -0.062 174.498 174.600 -0.066 0.000 1.096 209 S CA -0.092 58.073 58.200 -0.058 0.000 0.953 209 S CB 2.533 65.714 63.200 -0.032 0.000 1.107 209 S HN 1.331 nan 8.310 nan 0.000 0.503 210 G N 0.593 109.371 108.800 -0.036 0.000 2.336 210 G HA2 0.455 4.413 3.960 -0.004 0.000 0.286 210 G HA3 0.455 4.413 3.960 -0.004 0.000 0.286 210 G C -0.604 174.287 174.900 -0.015 0.000 1.269 210 G CA -0.207 44.874 45.100 -0.033 0.000 0.873 210 G HN 1.510 nan 8.290 nan 0.000 0.494 211 S N -0.720 114.971 115.700 -0.014 0.000 2.624 211 S HA 0.421 4.889 4.470 -0.004 0.000 0.263 211 S C 1.518 176.112 174.600 -0.011 0.000 1.287 211 S CA 0.234 58.431 58.200 -0.005 0.000 0.990 211 S CB 1.345 64.544 63.200 -0.002 0.000 0.950 211 S HN 1.413 nan 8.310 nan 0.000 0.561 212 L N 1.511 122.731 121.223 -0.006 0.000 2.042 212 L HA -0.002 4.336 4.340 -0.004 0.000 0.210 212 L C 2.658 179.496 176.870 -0.052 0.000 1.076 212 L CA 2.465 57.289 54.840 -0.026 0.000 0.749 212 L CB -1.640 40.409 42.059 -0.016 0.000 0.893 212 L HN 0.948 nan 8.230 nan 0.000 0.432 213 A N -0.828 121.980 122.820 -0.019 0.000 1.933 213 A HA -0.080 4.238 4.320 -0.004 0.000 0.218 213 A C 2.332 179.869 177.584 -0.077 0.000 1.175 213 A CA 1.565 53.606 52.037 0.006 0.000 0.628 213 A CB -1.486 17.556 19.000 0.070 0.000 0.814 213 A HN 0.536 nan 8.150 nan 0.000 0.444 214 G N 0.812 109.577 108.800 -0.057 0.000 2.404 214 G HA2 -0.174 3.784 3.960 -0.004 0.000 0.215 214 G HA3 -0.174 3.784 3.960 -0.004 0.000 0.215 214 G C 1.529 176.377 174.900 -0.087 0.000 1.174 214 G CA 1.195 46.252 45.100 -0.071 0.000 0.780 214 G HN 0.829 nan 8.290 nan 0.000 0.537 215 I N -1.175 119.352 120.570 -0.071 0.000 2.546 215 I HA 0.020 4.188 4.170 -0.004 0.000 0.255 215 I C 2.277 178.337 176.117 -0.095 0.000 1.163 215 I CA 0.527 61.812 61.300 -0.025 0.000 1.457 215 I CB -0.329 37.660 38.000 -0.018 0.000 1.092 215 I HN -0.007 nan 8.210 nan 0.000 0.434 216 V N 1.690 121.467 119.914 -0.228 0.000 2.379 216 V HA -0.172 3.946 4.120 -0.004 0.000 0.245 216 V C 2.879 178.640 176.094 -0.556 0.000 1.044 216 V CA 2.098 64.192 62.300 -0.343 0.000 1.036 216 V CB -0.874 30.801 31.823 -0.247 0.000 0.664 216 V HN 0.496 nan 8.190 nan 0.000 0.453 217 R N -0.699 119.299 120.500 -0.837 0.000 2.081 217 R HA -0.234 4.104 4.340 -0.004 0.000 0.235 217 R C 2.399 178.460 176.300 -0.398 0.000 1.131 217 R CA 2.138 57.543 56.100 -1.159 0.000 0.960 217 R CB -0.510 29.247 30.300 -0.904 0.000 0.856 217 R HN 0.577 nan 8.270 nan 0.000 0.436 218 Y N 0.736 120.862 120.300 -0.291 0.000 2.089 218 Y HA -0.145 4.403 4.550 -0.004 0.000 0.282 218 Y C 2.184 178.067 175.900 -0.028 0.000 1.139 218 Y CA 1.735 59.767 58.100 -0.113 0.000 1.123 218 Y CB -0.744 37.675 38.460 -0.070 0.000 0.980 218 Y HN 0.170 nan 8.280 nan 0.000 0.493 219 A N 0.729 123.424 122.820 -0.208 0.000 1.940 219 A HA -0.095 4.223 4.320 -0.004 0.000 0.219 219 A C 2.251 179.727 177.584 -0.179 0.000 1.176 219 A CA 1.776 53.699 52.037 -0.190 0.000 0.631 219 A CB -1.506 17.303 19.000 -0.319 0.000 0.814 219 A HN 0.663 nan 8.150 nan 0.000 0.446 220 A N -1.511 121.174 122.820 -0.224 0.000 2.235 220 A HA 0.392 4.710 4.320 -0.004 0.000 0.208 220 A C 1.740 179.434 177.584 0.182 0.000 1.172 220 A CA 1.166 53.208 52.037 0.008 0.000 0.786 220 A CB -1.205 17.834 19.000 0.064 0.000 0.804 220 A HN 1.942 nan 8.150 nan 0.000 0.479 221 G N -0.758 108.064 108.800 0.036 0.000 2.176 221 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.252 221 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.252 221 G C 0.531 175.471 174.900 0.068 0.000 1.024 221 G CA 0.545 45.672 45.100 0.044 0.000 0.755 221 G HN 0.576 nan 8.290 nan 0.000 0.507 222 R N -0.130 120.401 120.500 0.051 0.000 2.633 222 R HA 0.518 4.856 4.340 -0.004 0.000 0.348 222 R C 0.984 177.330 176.300 0.078 0.000 1.100 222 R CA 0.626 56.788 56.100 0.104 0.000 1.068 222 R CB 0.631 31.067 30.300 0.228 0.000 1.351 222 R HN 1.416 nan 8.270 nan 0.000 0.575 223 G N -1.077 107.760 108.800 0.062 0.000 2.453 223 G HA2 -0.133 3.825 3.960 -0.004 0.000 0.665 223 G HA3 -0.133 3.825 3.960 -0.004 0.000 0.665 223 G C -0.135 174.847 174.900 0.136 0.000 1.411 223 G CA -0.850 44.302 45.100 0.087 0.000 0.889 223 G HN 0.027 nan 8.290 nan 0.000 0.651 224 S N -0.039 115.747 115.700 0.143 0.000 2.539 224 S HA 0.152 4.620 4.470 -0.004 0.000 0.221 224 S C 1.411 176.035 174.600 0.040 0.000 0.987 224 S CA 0.451 58.734 58.200 0.139 0.000 0.929 224 S CB 0.349 63.628 63.200 0.131 0.000 0.832 224 S HN 0.608 nan 8.310 nan 0.000 0.492 225 D N 2.433 122.859 120.400 0.042 0.000 2.190 225 D HA -0.071 4.567 4.640 -0.004 0.000 0.200 225 D C 1.850 178.153 176.300 0.006 0.000 0.992 225 D CA 1.103 55.117 54.000 0.024 0.000 0.854 225 D CB -0.325 40.497 40.800 0.037 0.000 0.936 225 D HN 0.515 nan 8.370 nan 0.000 0.462 226 G N -0.275 108.524 108.800 -0.002 0.000 3.141 226 G HA2 0.276 4.234 3.960 -0.004 0.000 0.218 226 G HA3 0.276 4.234 3.960 -0.004 0.000 0.218 226 G C 0.451 175.323 174.900 -0.047 0.000 1.170 226 G CA 0.352 45.442 45.100 -0.017 0.000 0.769 226 G HN 0.242 nan 8.290 nan 0.000 0.546 227 V N -2.699 117.169 119.914 -0.076 0.000 3.130 227 V HA 0.954 5.071 4.120 -0.004 0.000 0.310 227 V C -0.433 175.584 176.094 -0.129 0.000 1.158 227 V CA -0.353 61.868 62.300 -0.132 0.000 1.029 227 V CB 1.596 33.259 31.823 -0.267 0.000 1.057 227 V HN 0.215 nan 8.190 nan 0.000 0.436 228 T N -1.023 113.452 114.554 -0.131 0.000 2.901 228 T HA 0.758 5.106 4.350 -0.004 0.000 0.293 228 T C -0.366 174.262 174.700 -0.120 0.000 1.084 228 T CA -0.241 61.797 62.100 -0.103 0.000 1.008 228 T CB 1.634 70.464 68.868 -0.063 0.000 1.170 228 T HN 1.452 nan 8.240 nan 0.000 0.509 229 S N -0.109 115.535 115.700 -0.093 0.000 2.537 229 S HA 0.479 4.947 4.470 -0.004 0.000 0.301 229 S C 1.387 175.957 174.600 -0.050 0.000 1.092 229 S CA -0.113 58.038 58.200 -0.081 0.000 1.048 229 S CB 1.298 64.454 63.200 -0.072 0.000 1.053 229 S HN 1.063 nan 8.310 nan 0.000 0.501 230 S N 1.865 117.541 115.700 -0.040 0.000 2.515 230 S HA -0.068 4.400 4.470 -0.004 0.000 0.231 230 S C 1.347 175.935 174.600 -0.020 0.000 0.987 230 S CA 1.175 59.360 58.200 -0.026 0.000 0.936 230 S CB -0.802 62.386 63.200 -0.019 0.000 0.766 230 S HN 0.915 nan 8.310 nan 0.000 0.528 231 T N -3.599 110.943 114.554 -0.021 0.000 3.054 231 T HA 0.570 4.918 4.350 -0.004 0.000 0.255 231 T C 1.534 176.225 174.700 -0.016 0.000 1.035 231 T CA 0.459 62.550 62.100 -0.015 0.000 0.941 231 T CB 0.082 68.943 68.868 -0.012 0.000 1.026 231 T HN 0.988 nan 8.240 nan 0.000 0.533 232 G N 0.918 109.705 108.800 -0.021 0.000 2.225 232 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.254 232 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.254 232 G C -0.127 174.761 174.900 -0.020 0.000 0.988 232 G CA 0.246 45.334 45.100 -0.020 0.000 0.625 232 G HN 0.824 nan 8.290 nan 0.000 0.527 233 E N 0.053 120.241 120.200 -0.020 0.000 2.241 233 E HA 0.572 4.920 4.350 -0.004 0.000 0.263 233 E C -0.140 176.447 176.600 -0.021 0.000 0.882 233 E CA -0.657 55.734 56.400 -0.015 0.000 0.769 233 E CB 1.910 31.606 29.700 -0.006 0.000 1.185 233 E HN 0.332 nan 8.360 nan 0.000 0.415 234 V N 7.383 127.281 119.914 -0.026 0.000 2.427 234 V HA 0.308 4.426 4.120 -0.004 0.000 0.268 234 V C -1.582 174.535 176.094 0.038 0.000 1.046 234 V CA -1.058 61.220 62.300 -0.037 0.000 0.970 234 V CB 0.360 32.132 31.823 -0.084 0.000 1.001 234 V HN 0.690 nan 8.190 nan 0.000 0.476 235 P HA 0.280 nan 4.420 nan 0.000 0.276 235 P C -0.443 176.946 177.300 0.148 0.000 1.252 235 P CA -0.612 62.534 63.100 0.077 0.000 0.802 235 P CB 1.033 32.761 31.700 0.045 0.000 1.035 236 E N 2.015 122.257 120.200 0.070 0.000 2.344 236 E HA 0.188 4.536 4.350 -0.004 0.000 0.270 236 E C -1.646 174.919 176.600 -0.060 0.000 1.021 236 E CA -1.372 55.047 56.400 0.032 0.000 0.887 236 E CB -0.035 29.662 29.700 -0.004 0.000 0.997 236 E HN 0.409 nan 8.360 nan 0.000 0.429 237 P HA 0.264 nan 4.420 nan 0.000 0.274 237 P C -2.523 174.507 177.300 -0.449 0.000 1.246 237 P CA -1.325 61.528 63.100 -0.412 0.000 0.795 237 P CB -0.204 31.122 31.700 -0.625 0.000 1.006 238 P HA 0.211 nan 4.420 nan 0.000 0.270 238 P C -0.007 177.158 177.300 -0.225 0.000 1.223 238 P CA 0.015 62.714 63.100 -0.667 0.000 0.785 238 P CB 0.362 31.286 31.700 -1.293 0.000 0.923 239 R N 0.398 120.900 120.500 0.002 0.000 2.641 239 R HA 0.455 4.793 4.340 -0.004 0.000 0.269 239 R C -0.475 176.120 176.300 0.491 0.000 1.074 239 R CA 0.353 56.575 56.100 0.203 0.000 1.133 239 R CB 0.264 30.640 30.300 0.126 0.000 1.029 239 R HN 0.569 nan 8.270 nan 0.000 0.488 240 W N 0.000 121.442 121.300 0.236 0.000 2.388 240 W HA 0.000 4.658 4.660 -0.004 0.000 0.303 240 W CA 0.000 57.474 57.345 0.215 0.000 1.226 240 W CB 0.000 29.572 29.460 0.186 0.000 1.126 240 W HN 0.000 nan 8.180 nan 0.000 0.535