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 2phh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTQVAIIGA GPSGLLLGQL LHKAGIDNVI LERQTPDYVL GRIRAGVLEQ DATA SEQUENCE GMVDLLREAG VDRRMARDGL VHEGVEIAFA GQRRRIDLKR LSGGKTVTVY DATA SEQUENCE GQTEVTRDLM EAREACGATT VYQAAEVRLH DLQGERPYVT FERDGERLRL DATA SEQUENCE DCDYIAGCDG FHGISRQSIP AERLKVFERV YPFGWLGLLA DTPPVSHELI DATA SEQUENCE YANHPRGFAL CSQRSATRSR YYVQVPLTEK VEDWSDERFW TELKARLPAE DATA SEQUENCE VAEKLVTGPS LEKSIAPLRS FVVEPMQHGR LFLAGDAAHI VPPTGAKGLN DATA SEQUENCE LAASDVSTLY RLLLKAYREG RGELLERYSA ICLRRIWKAE RFSWWMTSVL DATA SEQUENCE HRFPDTDAFS QRIQQTELEY YLGSEAGLAT IAENYVGLPY E 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 0.000 176.326 176.300 0.044 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.654 32.600 0.090 0.000 1.302 2 K N 0.544 120.974 120.400 0.049 0.000 2.551 2 K HA 0.915 5.236 4.320 0.000 0.000 0.269 2 K C -1.787 174.844 176.600 0.052 0.000 0.949 2 K CA -0.045 56.271 56.287 0.048 0.000 0.849 2 K CB 2.829 35.345 32.500 0.025 0.000 1.411 2 K HN 0.935 nan 8.250 nan 0.000 0.432 3 T N 0.464 115.053 114.554 0.058 0.000 2.661 3 T HA 0.290 4.640 4.350 0.000 0.000 0.305 3 T C -0.440 174.296 174.700 0.060 0.000 1.441 3 T CA -0.281 61.850 62.100 0.051 0.000 0.999 3 T CB 1.340 70.243 68.868 0.058 0.000 1.650 3 T HN 0.613 nan 8.240 nan 0.000 0.489 4 Q N -0.332 119.497 119.800 0.049 0.000 2.159 4 Q HA 0.340 4.680 4.340 0.000 0.000 0.194 4 Q C -0.154 175.957 176.000 0.184 0.000 0.968 4 Q CA 0.706 56.565 55.803 0.094 0.000 0.837 4 Q CB 0.465 29.162 28.738 -0.069 0.000 0.920 4 Q HN 0.354 nan 8.270 nan 0.000 0.485 5 V N 1.190 121.189 119.914 0.142 0.000 2.376 5 V HA 0.529 4.649 4.120 0.000 0.000 0.287 5 V C -0.924 175.237 176.094 0.112 0.000 1.015 5 V CA -0.770 61.642 62.300 0.187 0.000 0.834 5 V CB 1.215 33.150 31.823 0.187 0.000 1.001 5 V HN 0.209 nan 8.190 nan 0.000 0.428 6 A N 6.835 129.724 122.820 0.115 0.000 2.276 6 A HA 0.838 5.158 4.320 0.000 0.000 0.300 6 A C -0.395 177.218 177.584 0.048 0.000 1.235 6 A CA -0.318 51.760 52.037 0.068 0.000 0.867 6 A CB 0.193 19.245 19.000 0.087 0.000 1.137 6 A HN 0.791 nan 8.150 nan 0.000 0.527 7 I N 3.403 123.973 120.570 0.000 0.000 2.392 7 I HA 0.341 4.511 4.170 0.000 0.000 0.295 7 I C -0.456 175.621 176.117 -0.066 0.000 0.985 7 I CA -0.603 60.685 61.300 -0.019 0.000 1.221 7 I CB 1.514 39.498 38.000 -0.027 0.000 1.366 7 I HN 0.401 nan 8.210 nan 0.000 0.467 8 I N 4.604 125.142 120.570 -0.054 0.000 2.339 8 I HA 0.599 4.769 4.170 0.000 0.000 0.290 8 I C 0.511 176.581 176.117 -0.079 0.000 0.994 8 I CA -0.214 61.038 61.300 -0.080 0.000 1.191 8 I CB 0.442 38.411 38.000 -0.052 0.000 1.343 8 I HN 0.851 nan 8.210 nan 0.000 0.458 9 G N 4.627 113.362 108.800 -0.109 0.000 3.069 9 G HA2 0.188 4.148 3.960 0.000 0.000 0.686 9 G HA3 0.188 4.148 3.960 0.000 0.000 0.686 9 G C -0.483 174.354 174.900 -0.104 0.000 1.161 9 G CA -0.354 44.693 45.100 -0.089 0.000 0.804 9 G HN 1.010 nan 8.290 nan 0.000 0.608 10 A N 1.427 124.188 122.820 -0.099 0.000 2.985 10 A HA 0.820 5.140 4.320 0.000 0.000 0.303 10 A C 1.104 178.693 177.584 0.008 0.000 1.048 10 A CA 1.031 53.016 52.037 -0.087 0.000 1.016 10 A CB -0.064 18.790 19.000 -0.243 0.000 1.118 10 A HN 2.133 nan 8.150 nan 0.000 0.529 11 G N -0.297 108.500 108.800 -0.005 0.000 2.642 11 G HA2 0.527 4.487 3.960 0.000 0.000 0.291 11 G HA3 0.527 4.487 3.960 0.000 0.000 0.291 11 G C -1.621 173.288 174.900 0.014 0.000 1.345 11 G CA -1.538 43.569 45.100 0.012 0.000 1.043 11 G HN 0.062 nan 8.290 nan 0.000 0.528 12 P HA -0.178 nan 4.420 nan 0.000 0.209 12 P C 2.272 179.586 177.300 0.024 0.000 1.167 12 P CA 2.334 65.451 63.100 0.028 0.000 0.941 12 P CB -0.009 31.711 31.700 0.034 0.000 0.787 13 S N -0.572 115.143 115.700 0.024 0.000 2.404 13 S HA -0.242 4.229 4.470 0.000 0.000 0.230 13 S C 2.196 176.802 174.600 0.010 0.000 1.046 13 S CA 2.022 60.237 58.200 0.025 0.000 1.135 13 S CB -1.794 61.420 63.200 0.024 0.000 1.056 13 S HN 0.373 nan 8.310 nan 0.000 0.426 14 G N 1.480 110.279 108.800 -0.003 0.000 2.529 14 G HA2 -0.228 3.732 3.960 0.000 0.000 0.219 14 G HA3 -0.228 3.732 3.960 0.000 0.000 0.219 14 G C 1.313 176.197 174.900 -0.026 0.000 1.177 14 G CA 1.111 46.199 45.100 -0.021 0.000 0.773 14 G HN 0.452 nan 8.290 nan 0.000 0.573 15 L N -0.358 120.853 121.223 -0.020 0.000 2.265 15 L HA -0.003 4.337 4.340 0.000 0.000 0.215 15 L C 2.657 179.516 176.870 -0.017 0.000 1.117 15 L CA 0.221 55.050 54.840 -0.018 0.000 0.782 15 L CB -0.228 41.832 42.059 0.002 0.000 0.914 15 L HN 0.242 nan 8.230 nan 0.000 0.441 16 L N -0.465 120.751 121.223 -0.010 0.000 2.049 16 L HA -0.132 4.208 4.340 0.000 0.000 0.203 16 L C 2.221 179.061 176.870 -0.050 0.000 1.074 16 L CA 1.443 56.271 54.840 -0.019 0.000 0.749 16 L CB -0.515 41.548 42.059 0.007 0.000 0.907 16 L HN 0.055 nan 8.230 nan 0.000 0.439 17 L N 0.037 121.241 121.223 -0.031 0.000 2.012 17 L HA -0.070 4.270 4.340 0.000 0.000 0.210 17 L C 2.337 179.178 176.870 -0.049 0.000 1.073 17 L CA 2.174 56.993 54.840 -0.036 0.000 0.748 17 L CB -1.369 40.686 42.059 -0.007 0.000 0.891 17 L HN 0.350 nan 8.230 nan 0.000 0.431 18 G N -1.531 107.247 108.800 -0.036 0.000 2.476 18 G HA2 -0.391 3.569 3.960 0.000 0.000 0.218 18 G HA3 -0.391 3.569 3.960 0.000 0.000 0.218 18 G C 1.497 176.383 174.900 -0.024 0.000 1.164 18 G CA 1.039 46.121 45.100 -0.030 0.000 0.768 18 G HN 0.469 nan 8.290 nan 0.000 0.560 19 Q N 0.065 119.840 119.800 -0.043 0.000 1.994 19 Q HA 0.098 4.438 4.340 0.000 0.000 0.198 19 Q C 2.575 178.540 176.000 -0.057 0.000 0.976 19 Q CA 1.052 56.834 55.803 -0.036 0.000 0.828 19 Q CB -0.614 28.099 28.738 -0.042 0.000 0.894 19 Q HN 0.441 nan 8.270 nan 0.000 0.432 20 L N -0.106 121.021 121.223 -0.161 0.000 2.010 20 L HA -0.303 4.037 4.340 0.000 0.000 0.219 20 L C 2.409 179.117 176.870 -0.271 0.000 1.077 20 L CA 1.662 56.284 54.840 -0.364 0.000 0.773 20 L CB -0.614 41.056 42.059 -0.648 0.000 0.892 20 L HN 0.330 nan 8.230 nan 0.000 0.436 21 L N -1.688 119.452 121.223 -0.139 0.000 2.046 21 L HA -0.285 4.055 4.340 0.000 0.000 0.208 21 L C 2.604 179.476 176.870 0.003 0.000 1.077 21 L CA 1.441 56.277 54.840 -0.007 0.000 0.747 21 L CB -0.789 41.285 42.059 0.026 0.000 0.896 21 L HN 0.350 nan 8.230 nan 0.000 0.432 22 H N 0.670 119.703 119.070 -0.062 0.000 2.353 22 H HA -0.177 4.380 4.556 0.000 0.000 0.298 22 H C 2.158 177.463 175.328 -0.038 0.000 1.103 22 H CA 1.661 57.680 56.048 -0.049 0.000 1.293 22 H CB 0.218 29.955 29.762 -0.043 0.000 1.372 22 H HN 0.030 nan 8.280 nan 0.000 0.501 23 K N -0.071 120.336 120.400 0.012 0.000 2.211 23 K HA 0.039 4.359 4.320 0.000 0.000 0.203 23 K C 2.022 178.601 176.600 -0.035 0.000 1.050 23 K CA 0.949 57.223 56.287 -0.022 0.000 0.945 23 K CB -0.215 32.284 32.500 -0.002 0.000 0.732 23 K HN 0.417 nan 8.250 nan 0.000 0.451 24 A N 0.278 123.093 122.820 -0.009 0.000 2.251 24 A HA 0.270 4.591 4.320 0.000 0.000 0.209 24 A C 1.308 178.874 177.584 -0.030 0.000 1.187 24 A CA 0.878 52.939 52.037 0.040 0.000 0.823 24 A CB -0.239 18.873 19.000 0.187 0.000 0.846 24 A HN 0.361 nan 8.150 nan 0.000 0.486 25 G N -0.956 107.776 108.800 -0.113 0.000 2.136 25 G HA2 -0.222 3.738 3.960 0.000 0.000 0.242 25 G HA3 -0.222 3.738 3.960 0.000 0.000 0.242 25 G C 0.002 174.794 174.900 -0.179 0.000 0.989 25 G CA 0.320 45.324 45.100 -0.160 0.000 0.682 25 G HN 0.453 nan 8.290 nan 0.000 0.522 26 I N 1.865 122.324 120.570 -0.184 0.000 2.307 26 I HA 0.254 4.424 4.170 0.000 0.000 0.289 26 I C -0.133 175.871 176.117 -0.187 0.000 1.021 26 I CA -0.799 60.319 61.300 -0.303 0.000 1.224 26 I CB 0.866 38.667 38.000 -0.331 0.000 1.376 26 I HN -0.022 nan 8.210 nan 0.000 0.470 27 D N 6.017 126.317 120.400 -0.167 0.000 2.455 27 D HA 0.101 4.741 4.640 0.000 0.000 0.241 27 D C -0.323 175.963 176.300 -0.022 0.000 1.138 27 D CA 0.427 54.396 54.000 -0.052 0.000 0.877 27 D CB 0.735 41.515 40.800 -0.033 0.000 1.187 27 D HN 0.637 nan 8.370 nan 0.000 0.451 28 N N -1.119 117.599 118.700 0.031 0.000 2.509 28 N HA 0.698 5.439 4.740 0.000 0.000 0.280 28 N C -1.632 173.891 175.510 0.020 0.000 1.306 28 N CA -0.946 52.121 53.050 0.028 0.000 0.782 28 N CB 1.593 40.096 38.487 0.026 0.000 1.493 28 N HN 0.058 nan 8.380 nan 0.000 0.498 29 V N 0.533 120.449 119.914 0.003 0.000 2.711 29 V HA 0.380 4.500 4.120 0.000 0.000 0.304 29 V C -0.817 175.231 176.094 -0.078 0.000 1.097 29 V CA -0.588 61.695 62.300 -0.027 0.000 0.906 29 V CB 1.427 33.248 31.823 -0.003 0.000 1.015 29 V HN 0.663 nan 8.190 nan 0.000 0.427 30 I N 5.372 125.864 120.570 -0.130 0.000 2.353 30 I HA 0.427 4.598 4.170 0.000 0.000 0.293 30 I C -1.061 174.884 176.117 -0.286 0.000 0.992 30 I CA -0.678 60.507 61.300 -0.193 0.000 1.268 30 I CB 1.652 39.526 38.000 -0.210 0.000 1.387 30 I HN 0.296 nan 8.210 nan 0.000 0.478 31 L N 6.210 127.256 121.223 -0.295 0.000 2.319 31 L HA 0.434 4.774 4.340 0.000 0.000 0.281 31 L C -0.331 176.359 176.870 -0.299 0.000 1.005 31 L CA -0.366 54.248 54.840 -0.377 0.000 0.828 31 L CB 1.203 42.990 42.059 -0.453 0.000 1.227 31 L HN 0.499 nan 8.230 nan 0.000 0.415 32 E N 2.059 122.070 120.200 -0.315 0.000 2.234 32 E HA 0.394 4.744 4.350 0.000 0.000 0.266 32 E C 0.552 177.103 176.600 -0.080 0.000 0.877 32 E CA -0.483 55.794 56.400 -0.205 0.000 0.758 32 E CB 1.624 31.167 29.700 -0.262 0.000 1.170 32 E HN 0.409 nan 8.360 nan 0.000 0.415 33 R N 2.559 123.030 120.500 -0.049 0.000 2.073 33 R HA 0.012 4.352 4.340 0.000 0.000 0.229 33 R C 0.212 176.523 176.300 0.019 0.000 1.120 33 R CA 1.078 57.168 56.100 -0.017 0.000 0.967 33 R CB 0.269 30.544 30.300 -0.041 0.000 0.862 33 R HN 0.576 nan 8.270 nan 0.000 0.436 34 Q N 0.181 119.981 119.800 0.001 0.000 2.207 34 Q HA 0.184 4.524 4.340 0.000 0.000 0.237 34 Q C -0.144 175.944 176.000 0.147 0.000 0.998 34 Q CA -0.239 55.570 55.803 0.011 0.000 0.951 34 Q CB 1.335 29.878 28.738 -0.324 0.000 1.213 34 Q HN 0.179 nan 8.270 nan 0.000 0.499 35 T N -1.860 112.769 114.554 0.125 0.000 2.874 35 T HA 0.222 4.572 4.350 0.000 0.000 0.281 35 T C -1.745 172.849 174.700 -0.176 0.000 0.994 35 T CA -1.502 60.581 62.100 -0.028 0.000 1.015 35 T CB 0.705 69.571 68.868 -0.004 0.000 1.028 35 T HN 0.309 nan 8.240 nan 0.000 0.523 36 P HA -0.099 nan 4.420 nan 0.000 0.222 36 P C 0.429 177.630 177.300 -0.165 0.000 1.147 36 P CA 1.206 63.987 63.100 -0.532 0.000 0.790 36 P CB -0.045 31.181 31.700 -0.788 0.000 0.780 37 D N -2.180 118.169 120.400 -0.085 0.000 2.271 37 D HA -0.162 4.478 4.640 0.000 0.000 0.206 37 D C 2.054 178.397 176.300 0.072 0.000 0.967 37 D CA 0.217 54.207 54.000 -0.017 0.000 0.867 37 D CB -1.401 39.381 40.800 -0.031 0.000 0.960 37 D HN 0.011 nan 8.370 nan 0.000 0.509 38 Y N 2.216 122.483 120.300 -0.055 0.000 2.097 38 Y HA -0.181 4.369 4.550 0.000 0.000 0.282 38 Y C 2.183 178.079 175.900 -0.007 0.000 1.152 38 Y CA 0.877 58.964 58.100 -0.022 0.000 1.136 38 Y CB -0.592 37.861 38.460 -0.011 0.000 0.975 38 Y HN -0.085 nan 8.280 nan 0.000 0.498 39 V N -0.212 119.810 119.914 0.179 0.000 2.407 39 V HA -0.254 3.867 4.120 0.000 0.000 0.248 39 V C 2.383 178.524 176.094 0.079 0.000 1.055 39 V CA 1.512 63.862 62.300 0.083 0.000 1.049 39 V CB -0.917 30.951 31.823 0.075 0.000 0.662 39 V HN 0.304 nan 8.190 nan 0.000 0.455 40 L N 1.309 122.569 121.223 0.063 0.000 2.362 40 L HA 0.073 4.413 4.340 0.000 0.000 0.219 40 L C 2.247 179.138 176.870 0.035 0.000 1.134 40 L CA 1.770 56.629 54.840 0.032 0.000 0.807 40 L CB -1.022 41.040 42.059 0.004 0.000 0.927 40 L HN 0.322 nan 8.230 nan 0.000 0.447 41 G N -1.117 107.724 108.800 0.067 0.000 2.650 41 G HA2 -0.084 3.877 3.960 0.000 0.000 0.214 41 G HA3 -0.084 3.877 3.960 0.000 0.000 0.214 41 G C 0.789 175.722 174.900 0.055 0.000 1.136 41 G CA -0.335 44.796 45.100 0.052 0.000 0.789 41 G HN 0.238 nan 8.290 nan 0.000 0.536 42 R N 0.696 121.238 120.500 0.069 0.000 2.347 42 R HA 0.231 4.571 4.340 0.000 0.000 0.304 42 R C 0.841 177.160 176.300 0.033 0.000 1.072 42 R CA -0.445 55.691 56.100 0.060 0.000 0.980 42 R CB 1.067 31.405 30.300 0.064 0.000 0.986 42 R HN 0.066 nan 8.270 nan 0.000 0.448 43 I N 2.351 122.941 120.570 0.033 0.000 2.296 43 I HA -0.156 4.014 4.170 0.000 0.000 0.242 43 I C 1.540 177.678 176.117 0.034 0.000 1.087 43 I CA 0.794 62.107 61.300 0.021 0.000 1.393 43 I CB -0.558 37.451 38.000 0.015 0.000 1.093 43 I HN 0.651 nan 8.210 nan 0.000 0.421 44 R N 0.730 121.266 120.500 0.060 0.000 3.488 44 R HA -0.270 4.070 4.340 0.000 0.000 0.590 44 R C 0.903 177.253 176.300 0.082 0.000 0.241 44 R CA 1.443 57.585 56.100 0.070 0.000 1.822 44 R CB -2.248 28.078 30.300 0.042 0.000 0.845 44 R HN 0.393 nan 8.270 nan 0.000 0.628 45 A N 0.467 123.322 122.820 0.058 0.000 2.583 45 A HA 0.336 4.656 4.320 0.000 0.000 0.231 45 A C 1.384 178.997 177.584 0.049 0.000 1.065 45 A CA 1.204 53.276 52.037 0.059 0.000 0.760 45 A CB -0.130 18.896 19.000 0.044 0.000 1.001 45 A HN 0.829 nan 8.150 nan 0.000 0.509 46 G N -0.318 108.523 108.800 0.068 0.000 2.818 46 G HA2 0.422 4.382 3.960 0.000 0.000 0.170 46 G HA3 0.422 4.382 3.960 0.000 0.000 0.170 46 G C -0.381 174.558 174.900 0.066 0.000 1.345 46 G CA 0.651 45.783 45.100 0.053 0.000 0.861 46 G HN 0.989 nan 8.290 nan 0.000 0.936 47 V N 2.267 122.231 119.914 0.084 0.000 2.531 47 V HA 0.666 4.786 4.120 0.000 0.000 0.301 47 V C -0.688 175.452 176.094 0.077 0.000 1.034 47 V CA -0.711 61.640 62.300 0.085 0.000 0.865 47 V CB 1.540 33.430 31.823 0.112 0.000 0.995 47 V HN 0.261 nan 8.190 nan 0.000 0.424 48 L N 3.435 124.708 121.223 0.084 0.000 2.385 48 L HA 0.694 5.035 4.340 0.000 0.000 0.273 48 L C 0.292 177.200 176.870 0.064 0.000 0.990 48 L CA -0.810 54.077 54.840 0.078 0.000 0.821 48 L CB 1.690 43.809 42.059 0.100 0.000 1.279 48 L HN 0.706 nan 8.230 nan 0.000 0.412 49 E N 1.089 121.320 120.200 0.051 0.000 2.397 49 E HA 0.047 4.398 4.350 0.000 0.000 0.254 49 E C 0.077 176.694 176.600 0.029 0.000 1.231 49 E CA -0.657 55.767 56.400 0.040 0.000 0.954 49 E CB 0.830 30.551 29.700 0.034 0.000 1.024 49 E HN 0.542 nan 8.360 nan 0.000 0.481 50 Q N 0.698 120.501 119.800 0.006 0.000 2.096 50 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 50 Q C 2.044 177.999 176.000 -0.074 0.000 0.982 50 Q CA 2.397 58.185 55.803 -0.026 0.000 0.850 50 Q CB -0.898 27.819 28.738 -0.036 0.000 0.901 50 Q HN 0.811 nan 8.270 nan 0.000 0.422 51 G N 0.358 109.078 108.800 -0.133 0.000 2.446 51 G HA2 -0.331 3.629 3.960 0.000 0.000 0.217 51 G HA3 -0.331 3.629 3.960 0.000 0.000 0.217 51 G C 1.454 176.309 174.900 -0.075 0.000 1.168 51 G CA 1.124 46.047 45.100 -0.294 0.000 0.771 51 G HN 0.500 nan 8.290 nan 0.000 0.551 52 M N 0.222 119.848 119.600 0.044 0.000 2.296 52 M HA 0.060 4.540 4.480 0.000 0.000 0.265 52 M C 2.299 178.627 176.300 0.046 0.000 1.064 52 M CA 1.039 56.391 55.300 0.086 0.000 1.109 52 M CB 0.008 32.672 32.600 0.108 0.000 1.396 52 M HN 0.041 nan 8.290 nan 0.000 0.430 53 V N 0.986 120.911 119.914 0.017 0.000 2.229 53 V HA -0.270 3.850 4.120 0.000 0.000 0.243 53 V C 1.943 178.029 176.094 -0.013 0.000 1.042 53 V CA 2.269 64.570 62.300 0.001 0.000 1.000 53 V CB -0.875 30.945 31.823 -0.005 0.000 0.637 53 V HN 0.466 nan 8.190 nan 0.000 0.446 54 D N -0.124 120.257 120.400 -0.032 0.000 2.133 54 D HA -0.189 4.451 4.640 0.000 0.000 0.195 54 D C 2.014 178.307 176.300 -0.012 0.000 0.997 54 D CA 1.237 55.217 54.000 -0.033 0.000 0.840 54 D CB -0.308 40.455 40.800 -0.061 0.000 0.947 54 D HN 0.233 nan 8.370 nan 0.000 0.452 55 L N 0.915 122.139 121.223 0.002 0.000 1.989 55 L HA -0.159 4.181 4.340 0.000 0.000 0.211 55 L C 2.485 179.361 176.870 0.011 0.000 1.071 55 L CA 1.291 56.149 54.840 0.031 0.000 0.749 55 L CB -0.765 41.340 42.059 0.077 0.000 0.890 55 L HN 0.053 nan 8.230 nan 0.000 0.431 56 L N -1.015 120.218 121.223 0.016 0.000 1.990 56 L HA -0.325 4.015 4.340 0.000 0.000 0.213 56 L C 2.756 179.623 176.870 -0.005 0.000 1.072 56 L CA 1.936 56.782 54.840 0.010 0.000 0.755 56 L CB -0.598 41.476 42.059 0.025 0.000 0.889 56 L HN 0.322 nan 8.230 nan 0.000 0.432 57 R N 0.294 120.788 120.500 -0.010 0.000 2.119 57 R HA -0.269 4.071 4.340 0.000 0.000 0.246 57 R C 2.178 178.473 176.300 -0.007 0.000 1.146 57 R CA 2.190 58.283 56.100 -0.013 0.000 0.962 57 R CB -0.233 30.058 30.300 -0.015 0.000 0.863 57 R HN 0.395 nan 8.270 nan 0.000 0.442 58 E N -0.708 119.490 120.200 -0.004 0.000 2.204 58 E HA -0.110 4.240 4.350 0.000 0.000 0.194 58 E C 1.132 177.716 176.600 -0.028 0.000 0.989 58 E CA 0.945 57.345 56.400 -0.000 0.000 0.824 58 E CB 0.028 29.744 29.700 0.026 0.000 0.756 58 E HN 0.520 nan 8.360 nan 0.000 0.477 59 A N -0.145 122.649 122.820 -0.044 0.000 2.278 59 A HA 0.289 4.609 4.320 0.000 0.000 0.212 59 A C 1.477 179.046 177.584 -0.024 0.000 1.213 59 A CA 0.667 52.668 52.037 -0.059 0.000 0.840 59 A CB -0.335 18.620 19.000 -0.075 0.000 0.866 59 A HN 0.365 nan 8.150 nan 0.000 0.489 60 G N -1.285 107.507 108.800 -0.013 0.000 2.179 60 G HA2 -0.223 3.737 3.960 0.000 0.000 0.257 60 G HA3 -0.223 3.737 3.960 0.000 0.000 0.257 60 G C 0.327 175.226 174.900 -0.002 0.000 1.010 60 G CA 0.378 45.476 45.100 -0.004 0.000 0.736 60 G HN 0.919 nan 8.290 nan 0.000 0.513 61 V N 1.044 120.957 119.914 -0.003 0.000 2.908 61 V HA 0.291 4.412 4.120 0.000 0.000 0.369 61 V C 0.948 177.043 176.094 0.001 0.000 1.259 61 V CA 0.523 62.828 62.300 0.007 0.000 1.406 61 V CB 0.406 32.239 31.823 0.015 0.000 1.475 61 V HN 0.593 nan 8.190 nan 0.000 0.587 62 D N -0.898 119.493 120.400 -0.015 0.000 2.503 62 D HA 0.030 4.671 4.640 0.000 0.000 0.218 62 D C 1.558 177.824 176.300 -0.057 0.000 1.183 62 D CA -0.454 53.519 54.000 -0.045 0.000 0.827 62 D CB 0.300 41.071 40.800 -0.048 0.000 1.034 62 D HN 0.221 nan 8.370 nan 0.000 0.510 63 R N 1.342 121.824 120.500 -0.030 0.000 2.148 63 R HA -0.127 4.213 4.340 0.000 0.000 0.230 63 R C 2.233 178.508 176.300 -0.042 0.000 1.120 63 R CA 1.494 57.579 56.100 -0.025 0.000 0.902 63 R CB -0.094 30.202 30.300 -0.006 0.000 0.839 63 R HN 0.089 nan 8.270 nan 0.000 0.431 64 R N 0.104 120.588 120.500 -0.028 0.000 2.096 64 R HA -0.194 4.146 4.340 0.000 0.000 0.240 64 R C 2.416 178.618 176.300 -0.163 0.000 1.139 64 R CA 2.021 58.106 56.100 -0.024 0.000 0.952 64 R CB -0.436 29.910 30.300 0.077 0.000 0.854 64 R HN 0.395 nan 8.270 nan 0.000 0.436 65 M N 0.027 119.419 119.600 -0.346 0.000 2.082 65 M HA -0.225 4.255 4.480 0.000 0.000 0.258 65 M C 2.230 178.295 176.300 -0.392 0.000 1.071 65 M CA 2.257 57.102 55.300 -0.760 0.000 1.103 65 M CB -0.263 31.965 32.600 -0.620 0.000 1.307 65 M HN 0.233 nan 8.290 nan 0.000 0.409 66 A N 0.104 122.797 122.820 -0.210 0.000 1.986 66 A HA -0.247 4.073 4.320 0.000 0.000 0.220 66 A C 2.199 179.728 177.584 -0.091 0.000 1.171 66 A CA 2.093 54.058 52.037 -0.120 0.000 0.640 66 A CB -0.837 18.119 19.000 -0.074 0.000 0.811 66 A HN 0.670 nan 8.150 nan 0.000 0.451 67 R N -1.242 119.207 120.500 -0.086 0.000 2.100 67 R HA -0.067 4.273 4.340 0.000 0.000 0.220 67 R C 0.614 176.901 176.300 -0.022 0.000 1.091 67 R CA 1.554 57.629 56.100 -0.041 0.000 0.986 67 R CB 0.016 30.304 30.300 -0.021 0.000 0.888 67 R HN 0.422 nan 8.270 nan 0.000 0.444 68 D N -0.924 119.456 120.400 -0.032 0.000 2.455 68 D HA 0.116 4.756 4.640 0.000 0.000 0.228 68 D C 0.486 176.831 176.300 0.075 0.000 1.070 68 D CA 0.403 54.432 54.000 0.048 0.000 0.881 68 D CB 0.212 41.101 40.800 0.149 0.000 1.087 68 D HN 0.245 nan 8.370 nan 0.000 0.498 69 G N 0.615 109.389 108.800 -0.043 0.000 2.569 69 G HA2 0.439 4.400 3.960 0.000 0.000 0.249 69 G HA3 0.439 4.400 3.960 0.000 0.000 0.249 69 G C -0.381 174.551 174.900 0.054 0.000 1.216 69 G CA -0.248 44.880 45.100 0.046 0.000 0.845 69 G HN 0.002 nan 8.290 nan 0.000 0.568 70 L N 0.216 121.500 121.223 0.102 0.000 2.325 70 L HA 0.465 4.805 4.340 0.000 0.000 0.278 70 L C 0.059 177.036 176.870 0.179 0.000 1.023 70 L CA -0.833 54.093 54.840 0.142 0.000 0.811 70 L CB 2.150 44.322 42.059 0.188 0.000 1.249 70 L HN 0.241 nan 8.230 nan 0.000 0.431 71 V N 0.971 121.000 119.914 0.192 0.000 2.427 71 V HA 0.363 4.483 4.120 0.000 0.000 0.286 71 V C -0.301 175.966 176.094 0.288 0.000 1.034 71 V CA -0.571 61.845 62.300 0.194 0.000 0.893 71 V CB 1.013 32.901 31.823 0.108 0.000 0.982 71 V HN 0.602 nan 8.190 nan 0.000 0.452 72 H N 3.259 122.382 119.070 0.089 0.000 2.539 72 H HA 0.354 4.910 4.556 0.000 0.000 0.332 72 H C -0.087 175.299 175.328 0.097 0.000 1.031 72 H CA -0.384 55.723 56.048 0.099 0.000 1.206 72 H CB 2.039 31.873 29.762 0.120 0.000 1.446 72 H HN 0.776 nan 8.280 nan 0.000 0.496 73 E N 2.325 122.567 120.200 0.070 0.000 2.476 73 E HA 0.220 4.570 4.350 0.000 0.000 0.196 73 E C 0.658 177.294 176.600 0.059 0.000 1.029 73 E CA -0.375 56.067 56.400 0.070 0.000 0.896 73 E CB 1.430 31.157 29.700 0.045 0.000 1.012 73 E HN 0.614 nan 8.360 nan 0.000 0.475 74 G N 0.693 109.522 108.800 0.050 0.000 2.660 74 G HA2 0.524 4.484 3.960 0.000 0.000 0.290 74 G HA3 0.524 4.484 3.960 0.000 0.000 0.290 74 G C -1.098 173.831 174.900 0.049 0.000 1.432 74 G CA -0.533 44.587 45.100 0.033 0.000 0.807 74 G HN 0.071 nan 8.290 nan 0.000 0.485 75 V N -3.025 116.896 119.914 0.010 0.000 3.188 75 V HA 0.849 4.969 4.120 0.000 0.000 0.305 75 V C -1.059 175.055 176.094 0.034 0.000 1.232 75 V CA -1.170 61.143 62.300 0.022 0.000 1.043 75 V CB 2.099 33.867 31.823 -0.092 0.000 1.068 75 V HN 0.770 nan 8.190 nan 0.000 0.439 76 E N 1.817 122.069 120.200 0.087 0.000 2.234 76 E HA 0.600 4.951 4.350 0.000 0.000 0.266 76 E C -1.704 174.996 176.600 0.168 0.000 0.877 76 E CA -0.769 55.691 56.400 0.099 0.000 0.758 76 E CB 2.567 32.306 29.700 0.066 0.000 1.170 76 E HN 0.594 nan 8.360 nan 0.000 0.415 77 I N 1.915 122.579 120.570 0.157 0.000 2.410 77 I HA 0.364 4.534 4.170 0.000 0.000 0.286 77 I C -0.226 176.034 176.117 0.238 0.000 1.009 77 I CA -0.804 60.620 61.300 0.206 0.000 1.111 77 I CB 1.033 39.142 38.000 0.181 0.000 1.262 77 I HN 0.414 nan 8.210 nan 0.000 0.443 78 A N 8.072 131.000 122.820 0.179 0.000 2.316 78 A HA 0.742 5.062 4.320 0.000 0.000 0.324 78 A C -0.715 176.954 177.584 0.142 0.000 1.375 78 A CA -0.440 51.647 52.037 0.084 0.000 0.882 78 A CB -0.047 18.958 19.000 0.009 0.000 1.152 78 A HN 0.542 nan 8.150 nan 0.000 0.512 79 F N 1.185 121.140 119.950 0.009 0.000 2.482 79 F HA 0.720 5.248 4.527 0.000 0.000 0.331 79 F C 0.611 176.410 175.800 -0.002 0.000 1.115 79 F CA -0.941 57.060 58.000 0.002 0.000 0.955 79 F CB 1.262 40.265 39.000 0.004 0.000 1.136 79 F HN 0.781 nan 8.300 nan 0.000 0.452 80 A N 3.305 126.125 122.820 0.000 0.000 1.773 80 A HA 0.255 4.575 4.320 0.000 0.000 0.341 80 A C 1.308 178.788 177.584 -0.174 0.000 0.848 80 A CA 1.476 53.469 52.037 -0.074 0.000 1.539 80 A CB -1.703 17.276 19.000 -0.035 0.000 0.635 80 A HN 2.521 nan 8.150 nan 0.000 0.205 81 G N 0.637 109.334 108.800 -0.172 0.000 2.475 81 G HA2 -0.094 3.866 3.960 0.000 0.000 0.198 81 G HA3 -0.094 3.866 3.960 0.000 0.000 0.198 81 G C 0.320 175.096 174.900 -0.207 0.000 2.226 81 G CA 0.361 45.349 45.100 -0.187 0.000 1.626 81 G HN 0.896 nan 8.290 nan 0.000 0.534 82 Q N 0.427 120.025 119.800 -0.337 0.000 2.823 82 Q HA 0.813 5.153 4.340 0.000 0.000 0.230 82 Q C -0.495 175.364 176.000 -0.234 0.000 1.026 82 Q CA -0.487 55.155 55.803 -0.268 0.000 0.940 82 Q CB 1.387 29.950 28.738 -0.291 0.000 1.382 82 Q HN 0.545 nan 8.270 nan 0.000 0.502 83 R N 0.366 120.788 120.500 -0.130 0.000 2.695 83 R HA 0.399 4.739 4.340 0.000 0.000 0.288 83 R C -0.890 175.420 176.300 0.016 0.000 1.344 83 R CA -0.420 55.656 56.100 -0.039 0.000 1.005 83 R CB 1.743 32.033 30.300 -0.017 0.000 1.233 83 R HN 0.249 nan 8.270 nan 0.000 0.442 84 R N 1.532 122.081 120.500 0.082 0.000 2.486 84 R HA 0.446 4.787 4.340 0.000 0.000 0.286 84 R C -0.482 175.876 176.300 0.097 0.000 0.999 84 R CA -0.665 55.503 56.100 0.112 0.000 0.993 84 R CB 1.166 31.589 30.300 0.204 0.000 1.084 84 R HN 0.481 nan 8.270 nan 0.000 0.487 85 R N 3.011 123.553 120.500 0.071 0.000 2.711 85 R HA 0.440 4.780 4.340 0.000 0.000 0.284 85 R C -1.296 175.032 176.300 0.047 0.000 0.968 85 R CA -0.697 55.435 56.100 0.052 0.000 0.924 85 R CB 1.011 31.334 30.300 0.038 0.000 1.162 85 R HN 0.448 nan 8.270 nan 0.000 0.465 86 I N 2.528 123.116 120.570 0.031 0.000 2.382 86 I HA 0.181 4.352 4.170 0.000 0.000 0.286 86 I C -0.420 175.710 176.117 0.022 0.000 1.002 86 I CA -0.321 60.993 61.300 0.024 0.000 1.135 86 I CB 1.799 39.806 38.000 0.010 0.000 1.288 86 I HN 0.467 nan 8.210 nan 0.000 0.448 87 D N 6.853 127.271 120.400 0.030 0.000 2.470 87 D HA 0.182 4.822 4.640 0.000 0.000 0.226 87 D C 1.127 177.451 176.300 0.040 0.000 1.196 87 D CA 0.142 54.162 54.000 0.034 0.000 0.979 87 D CB 0.750 41.568 40.800 0.031 0.000 1.059 87 D HN 0.495 nan 8.370 nan 0.000 0.515 88 L N 2.740 123.993 121.223 0.051 0.000 1.994 88 L HA -0.156 4.184 4.340 0.000 0.000 0.208 88 L C 2.630 179.539 176.870 0.065 0.000 1.071 88 L CA 0.755 55.639 54.840 0.073 0.000 0.745 88 L CB -0.385 41.745 42.059 0.118 0.000 0.892 88 L HN 0.215 nan 8.230 nan 0.000 0.431 89 K N 0.845 121.283 120.400 0.064 0.000 2.059 89 K HA -0.249 4.071 4.320 0.000 0.000 0.212 89 K C 2.275 178.897 176.600 0.038 0.000 1.050 89 K CA 2.318 58.636 56.287 0.052 0.000 0.927 89 K CB -0.170 32.359 32.500 0.048 0.000 0.714 89 K HN 0.444 nan 8.250 nan 0.000 0.447 90 R N 0.025 120.545 120.500 0.033 0.000 2.066 90 R HA 0.039 4.379 4.340 0.000 0.000 0.224 90 R C 2.456 178.770 176.300 0.024 0.000 1.122 90 R CA 0.884 56.999 56.100 0.025 0.000 0.974 90 R CB -0.741 29.572 30.300 0.021 0.000 0.871 90 R HN 0.036 nan 8.270 nan 0.000 0.435 91 L N 2.214 123.452 121.223 0.026 0.000 2.362 91 L HA -0.003 4.337 4.340 0.000 0.000 0.219 91 L C 2.115 178.998 176.870 0.022 0.000 1.134 91 L CA 1.243 56.096 54.840 0.023 0.000 0.807 91 L CB -0.328 41.746 42.059 0.025 0.000 0.927 91 L HN 0.445 nan 8.230 nan 0.000 0.447 92 S N -0.729 114.988 115.700 0.028 0.000 2.593 92 S HA 0.158 4.629 4.470 0.000 0.000 0.217 92 S C 1.380 175.990 174.600 0.017 0.000 0.966 92 S CA 0.260 58.474 58.200 0.024 0.000 0.914 92 S CB 0.212 63.433 63.200 0.035 0.000 0.776 92 S HN 0.485 nan 8.310 nan 0.000 0.523 93 G N 0.548 109.359 108.800 0.018 0.000 2.326 93 G HA2 0.215 4.176 3.960 0.000 0.000 0.286 93 G HA3 0.215 4.176 3.960 0.000 0.000 0.286 93 G C 0.912 175.820 174.900 0.015 0.000 1.096 93 G CA 0.178 45.286 45.100 0.014 0.000 1.003 93 G HN 1.782 nan 8.290 nan 0.000 0.503 94 G N -1.442 107.370 108.800 0.020 0.000 2.194 94 G HA2 -0.214 3.746 3.960 0.000 0.000 0.236 94 G HA3 -0.214 3.746 3.960 0.000 0.000 0.236 94 G C 0.590 175.506 174.900 0.027 0.000 0.987 94 G CA 0.917 46.030 45.100 0.021 0.000 0.635 94 G HN 0.979 nan 8.290 nan 0.000 0.520 95 K N 0.586 121.005 120.400 0.032 0.000 2.117 95 K HA 0.678 4.998 4.320 0.000 0.000 0.240 95 K C 0.706 177.346 176.600 0.065 0.000 1.031 95 K CA 0.449 56.760 56.287 0.041 0.000 0.909 95 K CB 0.898 33.418 32.500 0.034 0.000 1.097 95 K HN 0.510 nan 8.250 nan 0.000 0.492 96 T N -3.481 111.120 114.554 0.078 0.000 2.648 96 T HA 0.547 4.897 4.350 0.000 0.000 0.304 96 T C -0.819 173.958 174.700 0.129 0.000 1.312 96 T CA -0.925 61.244 62.100 0.116 0.000 1.023 96 T CB 0.861 69.793 68.868 0.106 0.000 1.612 96 T HN 0.479 nan 8.240 nan 0.000 0.487 97 V N -2.230 117.784 119.914 0.167 0.000 3.049 97 V HA 0.902 5.022 4.120 0.000 0.000 0.309 97 V C -0.904 175.275 176.094 0.140 0.000 1.148 97 V CA -0.725 61.667 62.300 0.153 0.000 0.990 97 V CB 1.665 33.616 31.823 0.212 0.000 1.039 97 V HN 1.163 nan 8.190 nan 0.000 0.430 98 T N 2.326 116.939 114.554 0.099 0.000 2.823 98 T HA 0.637 4.987 4.350 0.000 0.000 0.279 98 T C -0.520 174.219 174.700 0.066 0.000 0.998 98 T CA -0.388 61.760 62.100 0.081 0.000 0.994 98 T CB 1.627 70.535 68.868 0.067 0.000 0.960 98 T HN 0.762 nan 8.240 nan 0.000 0.448 99 V N 4.600 124.529 119.914 0.026 0.000 2.318 99 V HA 0.427 4.547 4.120 0.000 0.000 0.271 99 V C -1.174 175.014 176.094 0.156 0.000 1.030 99 V CA -0.485 61.822 62.300 0.013 0.000 0.844 99 V CB -0.004 31.725 31.823 -0.156 0.000 1.015 99 V HN 0.859 nan 8.190 nan 0.000 0.460 100 Y N 4.066 124.363 120.300 -0.004 0.000 2.283 100 Y HA 0.529 5.079 4.550 0.000 0.000 0.329 100 Y C 0.609 176.518 175.900 0.016 0.000 1.181 100 Y CA -0.699 57.405 58.100 0.008 0.000 1.283 100 Y CB 0.873 39.342 38.460 0.015 0.000 1.186 100 Y HN 0.745 nan 8.280 nan 0.000 0.436 101 G N 3.834 112.488 108.800 -0.243 0.000 2.391 101 G HA2 -0.203 3.757 3.960 0.000 0.000 0.231 101 G HA3 -0.203 3.757 3.960 0.000 0.000 0.231 101 G C 0.738 175.509 174.900 -0.215 0.000 1.107 101 G CA 0.638 45.611 45.100 -0.211 0.000 0.863 101 G HN 0.916 nan 8.290 nan 0.000 0.482 102 Q N 0.849 120.598 119.800 -0.085 0.000 2.077 102 Q HA -0.177 4.163 4.340 0.000 0.000 0.206 102 Q C 2.743 178.701 176.000 -0.069 0.000 0.989 102 Q CA 2.403 58.181 55.803 -0.043 0.000 0.853 102 Q CB -0.243 28.494 28.738 -0.002 0.000 0.907 102 Q HN 0.742 nan 8.270 nan 0.000 0.418 103 T N 0.548 115.052 114.554 -0.083 0.000 2.665 103 T HA -0.201 4.150 4.350 0.000 0.000 0.268 103 T C 1.503 176.135 174.700 -0.114 0.000 1.035 103 T CA 1.632 63.686 62.100 -0.076 0.000 1.151 103 T CB -0.311 68.516 68.868 -0.069 0.000 0.862 103 T HN 0.313 nan 8.240 nan 0.000 0.438 104 E N 0.534 120.589 120.200 -0.241 0.000 2.077 104 E HA -0.063 4.287 4.350 0.000 0.000 0.193 104 E C 2.388 178.896 176.600 -0.154 0.000 0.989 104 E CA 0.575 56.779 56.400 -0.326 0.000 0.800 104 E CB -0.755 28.396 29.700 -0.915 0.000 0.746 104 E HN 0.299 nan 8.360 nan 0.000 0.452 105 V N 0.507 120.339 119.914 -0.137 0.000 2.255 105 V HA -0.310 3.810 4.120 0.000 0.000 0.247 105 V C 2.207 178.331 176.094 0.051 0.000 1.051 105 V CA 2.260 64.603 62.300 0.072 0.000 1.018 105 V CB -1.036 30.838 31.823 0.086 0.000 0.641 105 V HN 0.317 nan 8.190 nan 0.000 0.445 106 T N 0.059 114.621 114.554 0.014 0.000 2.635 106 T HA -0.284 4.066 4.350 0.000 0.000 0.267 106 T C 2.053 176.771 174.700 0.030 0.000 1.040 106 T CA 2.135 64.250 62.100 0.025 0.000 1.156 106 T CB -0.366 68.514 68.868 0.021 0.000 0.863 106 T HN 0.470 nan 8.240 nan 0.000 0.430 107 R N 0.984 121.493 120.500 0.014 0.000 2.091 107 R HA -0.165 4.175 4.340 0.000 0.000 0.238 107 R C 1.760 178.084 176.300 0.040 0.000 1.136 107 R CA 2.107 58.219 56.100 0.020 0.000 0.959 107 R CB -0.456 29.848 30.300 0.005 0.000 0.856 107 R HN 0.282 nan 8.270 nan 0.000 0.437 108 D N 0.680 121.118 120.400 0.062 0.000 2.117 108 D HA -0.130 4.511 4.640 0.000 0.000 0.197 108 D C 2.053 178.386 176.300 0.055 0.000 0.987 108 D CA 1.150 55.197 54.000 0.079 0.000 0.829 108 D CB -0.143 40.740 40.800 0.139 0.000 0.961 108 D HN 0.270 nan 8.370 nan 0.000 0.460 109 L N -0.288 120.965 121.223 0.050 0.000 2.072 109 L HA -0.063 4.277 4.340 0.000 0.000 0.205 109 L C 2.545 179.431 176.870 0.026 0.000 1.079 109 L CA 0.696 55.555 54.840 0.031 0.000 0.752 109 L CB -0.285 41.791 42.059 0.028 0.000 0.906 109 L HN -0.018 nan 8.230 nan 0.000 0.436 110 M N -0.619 119.005 119.600 0.040 0.000 2.144 110 M HA -0.236 4.244 4.480 0.000 0.000 0.260 110 M C 2.284 178.604 176.300 0.033 0.000 1.067 110 M CA 1.654 56.985 55.300 0.051 0.000 1.095 110 M CB -0.212 32.427 32.600 0.064 0.000 1.365 110 M HN 0.240 nan 8.290 nan 0.000 0.406 111 E N -0.010 120.206 120.200 0.026 0.000 2.028 111 E HA -0.146 4.204 4.350 0.000 0.000 0.191 111 E C 2.149 178.753 176.600 0.007 0.000 0.988 111 E CA 1.429 57.840 56.400 0.018 0.000 0.799 111 E CB -0.546 29.166 29.700 0.021 0.000 0.755 111 E HN 0.541 nan 8.360 nan 0.000 0.447 112 A N 2.335 125.159 122.820 0.006 0.000 1.869 112 A HA -0.274 4.046 4.320 0.000 0.000 0.218 112 A C 2.275 179.839 177.584 -0.034 0.000 1.203 112 A CA 1.997 54.030 52.037 -0.007 0.000 0.638 112 A CB -0.723 18.275 19.000 -0.003 0.000 0.831 112 A HN 0.109 nan 8.150 nan 0.000 0.450 113 R N -0.929 119.546 120.500 -0.043 0.000 2.103 113 R HA -0.238 4.102 4.340 0.000 0.000 0.234 113 R C 2.320 178.568 176.300 -0.087 0.000 1.132 113 R CA 2.037 58.086 56.100 -0.085 0.000 0.925 113 R CB -0.412 29.854 30.300 -0.057 0.000 0.842 113 R HN 0.564 nan 8.270 nan 0.000 0.430 114 E N 0.600 120.781 120.200 -0.032 0.000 2.108 114 E HA -0.223 4.127 4.350 0.000 0.000 0.203 114 E C 1.601 178.184 176.600 -0.029 0.000 1.022 114 E CA 2.142 58.533 56.400 -0.014 0.000 0.823 114 E CB -0.437 29.270 29.700 0.010 0.000 0.744 114 E HN 0.432 nan 8.360 nan 0.000 0.456 115 A N -0.356 122.447 122.820 -0.028 0.000 1.933 115 A HA -0.176 4.144 4.320 0.000 0.000 0.218 115 A C 2.595 180.159 177.584 -0.033 0.000 1.175 115 A CA 1.545 53.570 52.037 -0.021 0.000 0.628 115 A CB -0.834 18.161 19.000 -0.009 0.000 0.814 115 A HN 0.479 nan 8.150 nan 0.000 0.444 116 C N -1.386 117.866 119.300 -0.080 0.000 2.539 116 C HA 0.407 4.867 4.460 0.000 0.000 0.268 116 C C 1.943 176.848 174.990 -0.141 0.000 1.395 116 C CA 0.211 59.162 59.018 -0.111 0.000 1.757 116 C CB -1.152 26.450 27.740 -0.230 0.000 1.851 116 C HN 1.099 nan 8.230 nan 0.000 0.545 117 G N 0.834 109.557 108.800 -0.129 0.000 2.176 117 G HA2 -0.048 3.912 3.960 0.000 0.000 0.252 117 G HA3 -0.048 3.912 3.960 0.000 0.000 0.252 117 G C 0.129 174.959 174.900 -0.116 0.000 1.024 117 G CA 0.259 45.311 45.100 -0.079 0.000 0.755 117 G HN 0.930 nan 8.290 nan 0.000 0.507 118 A N -0.095 122.573 122.820 -0.253 0.000 2.445 118 A HA 0.653 4.973 4.320 0.000 0.000 0.242 118 A C 1.061 178.588 177.584 -0.094 0.000 1.075 118 A CA 1.075 52.978 52.037 -0.223 0.000 0.777 118 A CB 0.275 19.057 19.000 -0.363 0.000 1.013 118 A HN 0.916 nan 8.150 nan 0.000 0.493 119 T N 1.801 116.327 114.554 -0.048 0.000 2.926 119 T HA 0.481 4.831 4.350 0.000 0.000 0.307 119 T C -0.010 174.645 174.700 -0.074 0.000 1.059 119 T CA 0.522 62.601 62.100 -0.034 0.000 1.122 119 T CB 0.397 69.261 68.868 -0.006 0.000 0.972 119 T HN 0.677 nan 8.240 nan 0.000 0.545 120 T N 1.843 116.346 114.554 -0.085 0.000 3.578 120 T HA 0.261 4.611 4.350 0.000 0.000 0.329 120 T C -0.573 174.017 174.700 -0.183 0.000 0.913 120 T CA -0.640 61.344 62.100 -0.193 0.000 1.029 120 T CB 0.789 69.514 68.868 -0.238 0.000 1.045 120 T HN 0.352 nan 8.240 nan 0.000 0.460 121 V N 4.447 124.212 119.914 -0.248 0.000 2.339 121 V HA 0.341 4.461 4.120 0.000 0.000 0.261 121 V C -0.464 175.506 176.094 -0.208 0.000 1.058 121 V CA -0.549 61.649 62.300 -0.169 0.000 0.897 121 V CB -0.640 31.056 31.823 -0.212 0.000 1.052 121 V HN 0.736 nan 8.190 nan 0.000 0.480 122 Y N 2.397 122.671 120.300 -0.043 0.000 2.326 122 Y HA 0.266 4.817 4.550 0.000 0.000 0.324 122 Y C 1.341 177.232 175.900 -0.015 0.000 1.291 122 Y CA -0.182 57.897 58.100 -0.034 0.000 1.348 122 Y CB 0.719 39.171 38.460 -0.015 0.000 1.294 122 Y HN 0.612 nan 8.280 nan 0.000 0.525 123 Q N -0.586 119.332 119.800 0.196 0.000 2.468 123 Q HA -0.248 4.092 4.340 0.000 0.000 0.256 123 Q C -0.469 175.581 176.000 0.084 0.000 0.984 123 Q CA 0.455 56.330 55.803 0.119 0.000 1.110 123 Q CB -1.282 27.527 28.738 0.119 0.000 1.527 123 Q HN 0.650 nan 8.270 nan 0.000 0.535 124 A N 0.266 123.107 122.820 0.036 0.000 2.444 124 A HA 0.601 4.921 4.320 0.000 0.000 0.273 124 A C 0.494 178.113 177.584 0.058 0.000 1.136 124 A CA 0.662 52.721 52.037 0.037 0.000 0.799 124 A CB 0.360 19.240 19.000 -0.200 0.000 1.081 124 A HN 0.448 nan 8.150 nan 0.000 0.509 125 A N 2.210 125.103 122.820 0.122 0.000 2.248 125 A HA 0.692 5.012 4.320 0.000 0.000 0.316 125 A C 0.556 178.214 177.584 0.123 0.000 1.101 125 A CA -0.358 51.736 52.037 0.094 0.000 0.875 125 A CB 0.048 19.096 19.000 0.080 0.000 1.207 125 A HN 1.058 nan 8.150 nan 0.000 0.504 126 E N -0.921 119.329 120.200 0.083 0.000 2.165 126 E HA -0.131 4.219 4.350 0.000 0.000 0.203 126 E C -0.333 176.341 176.600 0.123 0.000 1.335 126 E CA 0.649 57.099 56.400 0.084 0.000 0.708 126 E CB -1.721 28.028 29.700 0.081 0.000 1.105 126 E HN 0.496 nan 8.360 nan 0.000 0.346 127 V N 1.744 121.718 119.914 0.100 0.000 2.715 127 V HA 0.285 4.405 4.120 0.000 0.000 0.299 127 V C 0.874 177.013 176.094 0.075 0.000 1.054 127 V CA 0.365 62.739 62.300 0.123 0.000 1.077 127 V CB 1.196 33.047 31.823 0.046 0.000 0.972 127 V HN 0.241 nan 8.190 nan 0.000 0.484 128 R N 4.188 124.749 120.500 0.102 0.000 2.584 128 R HA 0.523 4.863 4.340 0.000 0.000 0.276 128 R C -1.552 174.637 176.300 -0.184 0.000 1.046 128 R CA -0.708 55.359 56.100 -0.056 0.000 0.906 128 R CB 2.053 32.359 30.300 0.011 0.000 1.215 128 R HN 0.549 nan 8.270 nan 0.000 0.449 129 L N 4.167 125.156 121.223 -0.390 0.000 2.282 129 L HA 0.534 4.874 4.340 0.000 0.000 0.288 129 L C 0.139 176.607 176.870 -0.670 0.000 1.033 129 L CA -0.556 54.080 54.840 -0.340 0.000 0.807 129 L CB 0.960 42.920 42.059 -0.166 0.000 1.209 129 L HN 0.432 nan 8.230 nan 0.000 0.423 130 H N 2.059 120.915 119.070 -0.357 0.000 2.821 130 H HA 0.193 4.749 4.556 0.000 0.000 0.373 130 H C -0.879 174.222 175.328 -0.379 0.000 1.165 130 H CA -0.895 54.823 56.048 -0.549 0.000 1.154 130 H CB 2.154 31.133 29.762 -1.305 0.000 1.765 130 H HN 0.552 nan 8.280 nan 0.000 0.549 131 D N 1.704 122.058 120.400 -0.076 0.000 2.802 131 D HA -0.180 4.461 4.640 0.000 0.000 0.229 131 D C 1.191 177.506 176.300 0.025 0.000 1.203 131 D CA 0.383 54.407 54.000 0.040 0.000 0.712 131 D CB -0.708 40.197 40.800 0.175 0.000 0.973 131 D HN 0.511 nan 8.370 nan 0.000 0.407 132 L N 0.009 121.237 121.223 0.007 0.000 2.093 132 L HA -0.191 4.149 4.340 0.000 0.000 0.208 132 L C 2.180 179.017 176.870 -0.054 0.000 1.085 132 L CA 1.310 56.152 54.840 0.004 0.000 0.755 132 L CB -0.108 41.998 42.059 0.078 0.000 0.904 132 L HN 0.295 nan 8.230 nan 0.000 0.435 133 Q N -0.779 118.987 119.800 -0.057 0.000 2.247 133 Q HA 0.160 4.500 4.340 0.000 0.000 0.204 133 Q C 0.924 176.898 176.000 -0.044 0.000 0.872 133 Q CA 0.013 55.754 55.803 -0.103 0.000 0.951 133 Q CB 0.668 29.328 28.738 -0.129 0.000 1.099 133 Q HN 0.381 nan 8.270 nan 0.000 0.501 134 G N 1.089 109.884 108.800 -0.010 0.000 2.553 134 G HA2 -0.011 3.949 3.960 0.000 0.000 0.278 134 G HA3 -0.011 3.949 3.960 0.000 0.000 0.278 134 G C 0.260 175.157 174.900 -0.004 0.000 1.349 134 G CA -0.319 44.786 45.100 0.007 0.000 1.037 134 G HN 0.114 nan 8.290 nan 0.000 0.508 135 E N -0.823 119.377 120.200 0.000 0.000 2.447 135 E HA 0.088 4.438 4.350 0.000 0.000 0.195 135 E C 0.058 176.643 176.600 -0.026 0.000 1.028 135 E CA 0.332 56.721 56.400 -0.018 0.000 0.876 135 E CB 0.265 29.956 29.700 -0.014 0.000 0.885 135 E HN 0.283 nan 8.360 nan 0.000 0.500 136 R N 0.781 121.287 120.500 0.010 0.000 2.810 136 R HA 0.236 4.576 4.340 0.000 0.000 0.280 136 R C -2.810 173.564 176.300 0.124 0.000 1.517 136 R CA -1.431 54.687 56.100 0.030 0.000 1.063 136 R CB 1.267 31.579 30.300 0.020 0.000 1.275 136 R HN -0.067 nan 8.270 nan 0.000 0.464 137 P HA 0.221 nan 4.420 nan 0.000 0.276 137 P C -1.297 176.186 177.300 0.305 0.000 1.261 137 P CA -0.432 62.768 63.100 0.167 0.000 0.800 137 P CB 0.448 32.195 31.700 0.079 0.000 1.066 138 Y N -3.117 117.253 120.300 0.116 0.000 2.638 138 Y HA 0.717 5.267 4.550 0.000 0.000 0.335 138 Y C -1.666 174.385 175.900 0.251 0.000 1.155 138 Y CA -1.619 56.563 58.100 0.136 0.000 1.046 138 Y CB 0.356 38.857 38.460 0.068 0.000 1.303 138 Y HN 0.059 nan 8.280 nan 0.000 0.460 139 V N 2.015 122.151 119.914 0.370 0.000 2.495 139 V HA 0.710 4.830 4.120 0.000 0.000 0.298 139 V C -0.315 176.035 176.094 0.425 0.000 1.031 139 V CA -0.177 62.340 62.300 0.362 0.000 0.871 139 V CB 1.768 33.763 31.823 0.286 0.000 0.988 139 V HN 1.044 nan 8.190 nan 0.000 0.432 140 T N 2.367 117.171 114.554 0.418 0.000 2.856 140 T HA 0.902 5.252 4.350 0.000 0.000 0.283 140 T C -0.847 174.049 174.700 0.328 0.000 1.008 140 T CA -0.494 61.743 62.100 0.229 0.000 0.997 140 T CB 1.616 70.553 68.868 0.114 0.000 0.992 140 T HN 0.740 nan 8.240 nan 0.000 0.454 141 F N -0.955 119.049 119.950 0.090 0.000 2.779 141 F HA 0.790 5.317 4.527 0.000 0.000 0.316 141 F C -1.339 174.489 175.800 0.046 0.000 1.164 141 F CA -1.296 56.740 58.000 0.060 0.000 0.924 141 F CB 1.182 40.209 39.000 0.045 0.000 1.348 141 F HN 0.580 nan 8.300 nan 0.000 0.467 142 E N 0.842 121.201 120.200 0.264 0.000 2.222 142 E HA 0.440 4.790 4.350 0.000 0.000 0.267 142 E C -1.464 175.259 176.600 0.205 0.000 0.884 142 E CA -1.074 55.406 56.400 0.133 0.000 0.764 142 E CB 2.997 32.748 29.700 0.085 0.000 1.169 142 E HN 0.617 nan 8.360 nan 0.000 0.413 143 R N 3.559 124.137 120.500 0.131 0.000 2.310 143 R HA 0.083 4.424 4.340 0.000 0.000 0.316 143 R C -0.127 176.219 176.300 0.078 0.000 1.004 143 R CA 0.184 56.367 56.100 0.138 0.000 0.900 143 R CB 0.213 30.616 30.300 0.171 0.000 1.152 143 R HN 0.850 nan 8.270 nan 0.000 0.513 144 D N 2.585 123.030 120.400 0.075 0.000 4.619 144 D HA -0.199 4.442 4.640 0.000 0.000 0.158 144 D C 0.008 176.335 176.300 0.045 0.000 0.750 144 D CA 1.941 55.972 54.000 0.053 0.000 1.648 144 D CB -1.358 39.466 40.800 0.041 0.000 0.997 144 D HN 0.703 nan 8.370 nan 0.000 0.496 145 G N 1.584 110.404 108.800 0.033 0.000 5.253 145 G HA2 0.362 4.322 3.960 0.000 0.000 0.238 145 G HA3 0.362 4.322 3.960 0.000 0.000 0.238 145 G C -0.530 174.376 174.900 0.010 0.000 0.867 145 G CA 0.617 45.731 45.100 0.023 0.000 0.717 145 G HN 0.567 nan 8.290 nan 0.000 0.405 146 E N 0.706 120.911 120.200 0.007 0.000 2.155 146 E HA 0.455 4.806 4.350 0.000 0.000 0.264 146 E C -0.761 175.810 176.600 -0.048 0.000 0.886 146 E CA -1.004 55.385 56.400 -0.018 0.000 0.752 146 E CB 1.605 31.297 29.700 -0.013 0.000 1.133 146 E HN 0.098 nan 8.360 nan 0.000 0.414 147 R N 6.578 127.036 120.500 -0.070 0.000 2.215 147 R HA 0.329 4.669 4.340 0.000 0.000 0.336 147 R C -1.034 175.145 176.300 -0.202 0.000 0.996 147 R CA -0.370 55.658 56.100 -0.119 0.000 0.847 147 R CB 0.316 30.579 30.300 -0.060 0.000 1.127 147 R HN 0.654 nan 8.270 nan 0.000 0.465 148 L N 2.997 123.983 121.223 -0.395 0.000 2.365 148 L HA 0.635 4.975 4.340 0.000 0.000 0.267 148 L C 0.512 177.084 176.870 -0.497 0.000 1.033 148 L CA -1.162 53.391 54.840 -0.480 0.000 0.802 148 L CB 1.095 42.748 42.059 -0.676 0.000 1.267 148 L HN 0.472 nan 8.230 nan 0.000 0.457 149 R N 1.335 121.651 120.500 -0.307 0.000 2.575 149 R HA 0.544 4.884 4.340 0.000 0.000 0.293 149 R C -1.958 174.337 176.300 -0.008 0.000 0.983 149 R CA -0.751 55.276 56.100 -0.122 0.000 0.887 149 R CB 2.068 32.300 30.300 -0.113 0.000 1.184 149 R HN 0.442 nan 8.270 nan 0.000 0.445 150 L N 4.429 125.744 121.223 0.153 0.000 2.345 150 L HA 0.413 4.753 4.340 0.000 0.000 0.274 150 L C -1.222 175.762 176.870 0.191 0.000 0.999 150 L CA -0.351 54.614 54.840 0.208 0.000 0.849 150 L CB 1.423 43.701 42.059 0.365 0.000 1.220 150 L HN 0.532 nan 8.230 nan 0.000 0.422 151 D N 4.340 124.807 120.400 0.111 0.000 2.308 151 D HA 0.489 5.129 4.640 0.000 0.000 0.251 151 D C -0.210 176.149 176.300 0.099 0.000 1.127 151 D CA 0.247 54.303 54.000 0.093 0.000 0.876 151 D CB 1.187 41.995 40.800 0.013 0.000 1.176 151 D HN 0.779 nan 8.370 nan 0.000 0.446 152 C N 0.258 119.621 119.300 0.105 0.000 3.340 152 C HA 0.501 4.962 4.460 0.000 0.000 0.333 152 C C 0.645 175.646 174.990 0.019 0.000 1.464 152 C CA -0.680 58.388 59.018 0.084 0.000 1.337 152 C CB 1.610 29.422 27.740 0.119 0.000 1.740 152 C HN 0.527 nan 8.230 nan 0.000 0.450 153 D N -0.709 119.672 120.400 -0.031 0.000 2.324 153 D HA 0.182 4.822 4.640 0.000 0.000 0.212 153 D C -0.412 175.544 176.300 -0.574 0.000 0.984 153 D CA 1.494 55.301 54.000 -0.322 0.000 0.885 153 D CB 0.246 40.814 40.800 -0.385 0.000 0.996 153 D HN 0.677 nan 8.370 nan 0.000 0.505 154 Y N -0.376 120.031 120.300 0.179 0.000 2.588 154 Y HA 0.494 5.045 4.550 0.000 0.000 0.343 154 Y C -0.299 175.711 175.900 0.185 0.000 1.065 154 Y CA -1.022 57.208 58.100 0.217 0.000 1.038 154 Y CB 1.902 40.518 38.460 0.260 0.000 1.297 154 Y HN -0.332 nan 8.280 nan 0.000 0.467 155 I N 1.838 122.641 120.570 0.389 0.000 2.465 155 I HA 0.663 4.834 4.170 0.000 0.000 0.291 155 I C -0.549 175.717 176.117 0.249 0.000 1.014 155 I CA -1.150 60.293 61.300 0.239 0.000 1.093 155 I CB 1.900 39.986 38.000 0.145 0.000 1.267 155 I HN 0.737 nan 8.210 nan 0.000 0.431 156 A N 4.531 127.442 122.820 0.151 0.000 2.366 156 A HA 0.579 4.899 4.320 0.000 0.000 0.322 156 A C 0.613 178.236 177.584 0.066 0.000 1.397 156 A CA -0.485 51.612 52.037 0.100 0.000 0.984 156 A CB 0.095 19.119 19.000 0.040 0.000 1.149 156 A HN 0.923 nan 8.150 nan 0.000 0.540 157 G N 1.150 109.999 108.800 0.081 0.000 2.778 157 G HA2 0.325 4.285 3.960 0.000 0.000 0.287 157 G HA3 0.325 4.285 3.960 0.000 0.000 0.287 157 G C 0.205 175.121 174.900 0.028 0.000 0.747 157 G CA -0.059 45.069 45.100 0.046 0.000 1.961 157 G HN 0.739 nan 8.290 nan 0.000 0.539 158 C N 2.095 121.398 119.300 0.006 0.000 2.638 158 C HA 0.182 4.643 4.460 0.000 0.000 0.282 158 C C 0.922 175.899 174.990 -0.023 0.000 1.473 158 C CA -0.918 58.097 59.018 -0.006 0.000 1.781 158 C CB -0.502 27.234 27.740 -0.006 0.000 2.780 158 C HN 0.787 nan 8.230 nan 0.000 0.531 159 D N 0.079 120.461 120.400 -0.030 0.000 2.370 159 D HA 0.344 4.985 4.640 0.000 0.000 0.230 159 D C 1.110 177.389 176.300 -0.035 0.000 1.143 159 D CA 0.508 54.485 54.000 -0.039 0.000 0.834 159 D CB -0.265 40.507 40.800 -0.048 0.000 0.944 159 D HN 0.485 nan 8.370 nan 0.000 0.504 160 G N 0.231 109.014 108.800 -0.028 0.000 2.804 160 G HA2 -0.355 3.605 3.960 0.000 0.000 0.230 160 G HA3 -0.355 3.605 3.960 0.000 0.000 0.230 160 G C 0.337 175.220 174.900 -0.028 0.000 1.386 160 G CA -0.249 44.845 45.100 -0.010 0.000 0.875 160 G HN 0.115 nan 8.290 nan 0.000 0.557 161 F N 0.653 120.496 119.950 -0.178 0.000 2.043 161 F HA -0.151 4.376 4.527 0.000 0.000 0.297 161 F C 2.484 178.072 175.800 -0.355 0.000 1.118 161 F CA 2.930 60.734 58.000 -0.326 0.000 1.202 161 F CB -0.501 38.218 39.000 -0.469 0.000 0.965 161 F HN 0.539 nan 8.300 nan 0.000 0.482 162 H N -0.487 118.488 119.070 -0.159 0.000 2.592 162 H HA 0.275 4.831 4.556 0.000 0.000 0.291 162 H C 1.088 176.314 175.328 -0.170 0.000 1.052 162 H CA -0.070 55.851 56.048 -0.212 0.000 1.175 162 H CB -0.778 28.933 29.762 -0.084 0.000 1.378 162 H HN 0.254 nan 8.280 nan 0.000 0.576 163 G N 0.103 108.841 108.800 -0.104 0.000 2.634 163 G HA2 0.097 4.057 3.960 0.000 0.000 0.255 163 G HA3 0.097 4.057 3.960 0.000 0.000 0.255 163 G C 0.864 175.710 174.900 -0.089 0.000 1.205 163 G CA -0.427 44.627 45.100 -0.076 0.000 0.884 163 G HN 0.434 nan 8.290 nan 0.000 0.549 164 I N -0.419 120.110 120.570 -0.068 0.000 3.030 164 I HA 0.002 4.172 4.170 0.000 0.000 0.270 164 I C 2.537 178.609 176.117 -0.074 0.000 1.211 164 I CA 0.893 62.151 61.300 -0.070 0.000 1.479 164 I CB 0.075 38.041 38.000 -0.057 0.000 1.105 164 I HN 0.428 nan 8.210 nan 0.000 0.447 165 S N 1.163 116.826 115.700 -0.062 0.000 2.414 165 S HA -0.330 4.140 4.470 0.000 0.000 0.225 165 S C 2.086 176.656 174.600 -0.050 0.000 1.041 165 S CA 2.077 60.250 58.200 -0.045 0.000 1.114 165 S CB -0.611 62.577 63.200 -0.021 0.000 1.064 165 S HN 0.498 nan 8.310 nan 0.000 0.420 166 R N 1.043 121.512 120.500 -0.051 0.000 2.119 166 R HA -0.230 4.110 4.340 0.000 0.000 0.246 166 R C 2.499 178.757 176.300 -0.069 0.000 1.146 166 R CA 2.017 58.090 56.100 -0.044 0.000 0.962 166 R CB -0.371 29.902 30.300 -0.045 0.000 0.863 166 R HN 0.554 nan 8.270 nan 0.000 0.442 167 Q N -0.539 119.208 119.800 -0.089 0.000 2.135 167 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 167 Q C 1.974 177.914 176.000 -0.100 0.000 0.981 167 Q CA 1.923 57.671 55.803 -0.091 0.000 0.856 167 Q CB 0.006 28.689 28.738 -0.091 0.000 0.902 167 Q HN 0.278 nan 8.270 nan 0.000 0.425 168 S N 0.559 116.198 115.700 -0.103 0.000 2.500 168 S HA -0.010 4.461 4.470 0.000 0.000 0.239 168 S C 0.785 175.288 174.600 -0.162 0.000 0.989 168 S CA 0.471 58.599 58.200 -0.120 0.000 0.951 168 S CB -0.141 62.993 63.200 -0.108 0.000 0.759 168 S HN 0.264 nan 8.310 nan 0.000 0.523 169 I N 2.771 123.229 120.570 -0.187 0.000 2.371 169 I HA 0.208 4.378 4.170 0.000 0.000 0.290 169 I C -2.577 173.359 176.117 -0.302 0.000 1.028 169 I CA -2.595 58.499 61.300 -0.343 0.000 1.345 169 I CB 0.650 38.538 38.000 -0.187 0.000 1.407 169 I HN -0.203 nan 8.210 nan 0.000 0.501 170 P HA -0.049 nan 4.420 nan 0.000 0.256 170 P C 0.683 177.892 177.300 -0.152 0.000 1.189 170 P CA 0.208 63.171 63.100 -0.229 0.000 0.808 170 P CB 0.724 32.293 31.700 -0.219 0.000 0.793 171 A N 5.137 127.895 122.820 -0.105 0.000 1.929 171 A HA -0.327 3.993 4.320 0.000 0.000 0.221 171 A C 1.863 179.410 177.584 -0.061 0.000 1.211 171 A CA 2.027 54.021 52.037 -0.071 0.000 0.657 171 A CB -1.041 17.927 19.000 -0.053 0.000 0.827 171 A HN 0.600 nan 8.150 nan 0.000 0.462 172 E N -1.286 118.880 120.200 -0.057 0.000 2.267 172 E HA -0.218 4.132 4.350 0.000 0.000 0.197 172 E C 2.145 178.723 176.600 -0.037 0.000 0.998 172 E CA 1.205 57.579 56.400 -0.044 0.000 0.830 172 E CB -0.157 29.522 29.700 -0.035 0.000 0.751 172 E HN 0.639 nan 8.360 nan 0.000 0.491 173 R N 0.142 120.616 120.500 -0.044 0.000 2.200 173 R HA 0.118 4.458 4.340 0.000 0.000 0.208 173 R C 0.468 176.763 176.300 -0.008 0.000 1.033 173 R CA 0.169 56.258 56.100 -0.018 0.000 1.000 173 R CB 0.328 30.622 30.300 -0.010 0.000 0.906 173 R HN 0.027 nan 8.270 nan 0.000 0.462 174 L N 2.087 123.295 121.223 -0.026 0.000 2.309 174 L HA 0.327 4.667 4.340 0.000 0.000 0.282 174 L C -0.730 176.119 176.870 -0.036 0.000 1.036 174 L CA -0.705 54.127 54.840 -0.014 0.000 0.806 174 L CB 1.727 43.775 42.059 -0.018 0.000 1.220 174 L HN 0.086 nan 8.230 nan 0.000 0.429 175 K N 2.970 123.350 120.400 -0.034 0.000 2.323 175 K HA 0.619 4.939 4.320 0.000 0.000 0.259 175 K C -1.246 175.248 176.600 -0.176 0.000 0.947 175 K CA -0.806 55.403 56.287 -0.129 0.000 0.819 175 K CB 2.100 34.505 32.500 -0.159 0.000 1.109 175 K HN 0.175 nan 8.250 nan 0.000 0.429 176 V N 3.722 123.468 119.914 -0.280 0.000 2.427 176 V HA 0.418 4.538 4.120 0.000 0.000 0.286 176 V C -0.886 174.981 176.094 -0.378 0.000 1.034 176 V CA -0.669 61.453 62.300 -0.297 0.000 0.893 176 V CB 0.159 31.861 31.823 -0.202 0.000 0.982 176 V HN 0.646 nan 8.190 nan 0.000 0.452 177 F N 3.096 122.909 119.950 -0.229 0.000 2.434 177 F HA 0.609 5.137 4.527 0.000 0.000 0.355 177 F C 0.154 175.877 175.800 -0.128 0.000 1.115 177 F CA -0.424 57.538 58.000 -0.064 0.000 1.010 177 F CB 1.300 40.418 39.000 0.196 0.000 1.234 177 F HN 0.521 nan 8.300 nan 0.000 0.439 178 E N 3.876 124.142 120.200 0.109 0.000 2.292 178 E HA 0.433 4.784 4.350 0.000 0.000 0.272 178 E C -1.432 175.225 176.600 0.095 0.000 0.881 178 E CA -0.914 55.579 56.400 0.155 0.000 0.754 178 E CB 2.094 32.000 29.700 0.343 0.000 1.201 178 E HN 0.516 nan 8.360 nan 0.000 0.425 179 R N 3.192 123.724 120.500 0.052 0.000 2.562 179 R HA 0.521 4.862 4.340 0.000 0.000 0.298 179 R C -1.560 174.619 176.300 -0.201 0.000 0.961 179 R CA -0.693 55.339 56.100 -0.114 0.000 0.881 179 R CB 1.923 32.123 30.300 -0.166 0.000 1.159 179 R HN 0.381 nan 8.270 nan 0.000 0.450 180 V N 5.367 125.108 119.914 -0.289 0.000 2.483 180 V HA 0.376 4.496 4.120 0.000 0.000 0.297 180 V C -0.928 174.945 176.094 -0.368 0.000 1.027 180 V CA -0.924 61.242 62.300 -0.224 0.000 0.855 180 V CB 1.369 33.137 31.823 -0.093 0.000 0.995 180 V HN 0.613 nan 8.190 nan 0.000 0.424 181 Y N 5.615 125.773 120.300 -0.237 0.000 2.299 181 Y HA 0.374 4.924 4.550 0.000 0.000 0.326 181 Y C -1.360 174.171 175.900 -0.616 0.000 1.164 181 Y CA -2.323 55.471 58.100 -0.509 0.000 1.234 181 Y CB 1.059 39.077 38.460 -0.738 0.000 1.219 181 Y HN 0.431 nan 8.280 nan 0.000 0.497 182 P HA 0.049 nan 4.420 nan 0.000 0.246 182 P C -1.279 175.857 177.300 -0.273 0.000 1.686 182 P CA 0.517 63.407 63.100 -0.349 0.000 0.867 182 P CB -0.700 30.903 31.700 -0.162 0.000 1.733 183 F N -3.092 116.878 119.950 0.033 0.000 2.858 183 F HA 0.760 5.287 4.527 0.000 0.000 0.319 183 F C -0.388 175.424 175.800 0.021 0.000 1.166 183 F CA -1.522 56.492 58.000 0.023 0.000 0.899 183 F CB 0.236 39.238 39.000 0.004 0.000 1.332 183 F HN -0.057 nan 8.300 nan 0.000 0.461 184 G N -1.151 107.863 108.800 0.355 0.000 2.798 184 G HA2 0.569 4.529 3.960 0.000 0.000 0.286 184 G HA3 0.569 4.529 3.960 0.000 0.000 0.286 184 G C -2.729 172.414 174.900 0.406 0.000 1.389 184 G CA -0.825 44.420 45.100 0.242 0.000 0.894 184 G HN 0.561 nan 8.290 nan 0.000 0.488 185 W N 0.120 121.423 121.300 0.005 0.000 2.538 185 W HA 0.555 5.215 4.660 0.000 0.000 0.322 185 W C -0.798 175.742 176.519 0.034 0.000 1.028 185 W CA -1.157 56.191 57.345 0.006 0.000 1.228 185 W CB 1.675 31.091 29.460 -0.073 0.000 1.356 185 W HN 0.344 nan 8.180 nan 0.000 0.452 186 L N 4.237 125.575 121.223 0.192 0.000 2.255 186 L HA 0.793 5.134 4.340 0.000 0.000 0.289 186 L C 0.261 177.308 176.870 0.294 0.000 1.046 186 L CA -0.122 54.778 54.840 0.100 0.000 0.816 186 L CB 0.465 42.395 42.059 -0.215 0.000 1.197 186 L HN 0.445 nan 8.230 nan 0.000 0.427 187 G N 6.102 115.056 108.800 0.255 0.000 2.347 187 G HA2 0.512 4.472 3.960 0.000 0.000 0.314 187 G HA3 0.512 4.472 3.960 0.000 0.000 0.314 187 G C -1.372 173.397 174.900 -0.218 0.000 1.126 187 G CA -0.533 44.630 45.100 0.105 0.000 0.929 187 G HN 0.778 nan 8.290 nan 0.000 0.441 188 L N 3.551 124.456 121.223 -0.531 0.000 2.322 188 L HA 0.815 5.155 4.340 0.000 0.000 0.281 188 L C -1.010 175.601 176.870 -0.432 0.000 1.014 188 L CA -1.189 53.253 54.840 -0.663 0.000 0.815 188 L CB 1.815 43.019 42.059 -1.425 0.000 1.247 188 L HN 0.407 nan 8.230 nan 0.000 0.421 189 L N 5.741 126.801 121.223 -0.270 0.000 2.287 189 L HA 0.864 5.204 4.340 0.000 0.000 0.287 189 L C -0.668 176.165 176.870 -0.061 0.000 1.022 189 L CA 0.065 54.811 54.840 -0.157 0.000 0.814 189 L CB 1.315 43.303 42.059 -0.119 0.000 1.217 189 L HN 0.734 nan 8.230 nan 0.000 0.420 190 A N 3.272 126.112 122.820 0.034 0.000 2.355 190 A HA 0.477 4.798 4.320 0.000 0.000 0.317 190 A C -0.608 177.035 177.584 0.099 0.000 1.094 190 A CA -0.570 51.558 52.037 0.151 0.000 0.764 190 A CB 0.984 20.236 19.000 0.419 0.000 1.230 190 A HN 0.695 nan 8.150 nan 0.000 0.448 191 D N 2.319 122.765 120.400 0.077 0.000 2.994 191 D HA 0.303 4.943 4.640 0.000 0.000 0.240 191 D C 0.287 176.616 176.300 0.049 0.000 1.195 191 D CA 0.682 54.709 54.000 0.044 0.000 0.957 191 D CB -0.140 40.678 40.800 0.029 0.000 1.105 191 D HN 0.632 nan 8.370 nan 0.000 0.477 192 T N -2.372 112.225 114.554 0.070 0.000 2.896 192 T HA 0.614 4.965 4.350 0.000 0.000 0.297 192 T C -2.965 171.774 174.700 0.065 0.000 1.108 192 T CA -2.433 59.700 62.100 0.056 0.000 1.004 192 T CB 1.986 70.894 68.868 0.066 0.000 1.159 192 T HN -0.239 nan 8.240 nan 0.000 0.499 193 P HA 0.287 nan 4.420 nan 0.000 0.267 193 P C -2.513 174.843 177.300 0.094 0.000 1.209 193 P CA -0.802 62.328 63.100 0.050 0.000 0.763 193 P CB -0.519 31.197 31.700 0.026 0.000 0.816 194 P HA -0.007 nan 4.420 nan 0.000 0.271 194 P C 1.027 178.412 177.300 0.143 0.000 1.218 194 P CA -0.057 63.122 63.100 0.132 0.000 0.780 194 P CB 0.618 32.332 31.700 0.024 0.000 0.901 195 V N 1.343 121.381 119.914 0.207 0.000 2.828 195 V HA -0.111 4.009 4.120 0.000 0.000 0.260 195 V C 0.793 176.943 176.094 0.093 0.000 1.101 195 V CA 2.241 64.620 62.300 0.133 0.000 1.123 195 V CB -0.423 31.488 31.823 0.147 0.000 0.704 195 V HN 0.734 nan 8.190 nan 0.000 0.493 196 S N -2.085 113.666 115.700 0.085 0.000 2.547 196 S HA 0.296 4.766 4.470 0.000 0.000 0.270 196 S C 0.462 175.094 174.600 0.054 0.000 1.150 196 S CA -0.251 57.984 58.200 0.059 0.000 0.850 196 S CB 1.103 64.287 63.200 -0.027 0.000 1.118 196 S HN 0.579 nan 8.310 nan 0.000 0.461 197 H N 1.498 120.586 119.070 0.030 0.000 2.556 197 H HA 0.427 4.983 4.556 0.000 0.000 0.268 197 H C 0.084 175.392 175.328 -0.033 0.000 0.996 197 H CA 0.250 56.303 56.048 0.009 0.000 1.157 197 H CB 0.131 29.877 29.762 -0.027 0.000 1.355 197 H HN 0.577 nan 8.280 nan 0.000 0.597 198 E N 0.046 120.032 120.200 -0.355 0.000 2.446 198 E HA 0.410 4.760 4.350 0.000 0.000 0.276 198 E C -1.166 175.446 176.600 0.020 0.000 0.969 198 E CA -1.203 55.097 56.400 -0.168 0.000 0.800 198 E CB 2.189 31.688 29.700 -0.335 0.000 1.341 198 E HN -0.037 nan 8.360 nan 0.000 0.460 199 L N 1.430 122.725 121.223 0.121 0.000 2.395 199 L HA 0.390 4.730 4.340 0.000 0.000 0.269 199 L C -0.438 176.449 176.870 0.027 0.000 1.133 199 L CA 0.327 55.196 54.840 0.048 0.000 0.812 199 L CB 0.512 42.630 42.059 0.099 0.000 1.125 199 L HN 0.358 nan 8.230 nan 0.000 0.452 200 I N 2.792 123.337 120.570 -0.043 0.000 2.439 200 I HA 0.251 4.422 4.170 0.000 0.000 0.283 200 I C -1.234 174.842 176.117 -0.067 0.000 1.023 200 I CA -0.501 60.795 61.300 -0.007 0.000 1.100 200 I CB 1.024 39.007 38.000 -0.028 0.000 1.238 200 I HN 0.414 nan 8.210 nan 0.000 0.445 201 Y N 4.934 125.218 120.300 -0.027 0.000 2.335 201 Y HA 0.625 5.176 4.550 0.000 0.000 0.339 201 Y C 0.495 176.310 175.900 -0.142 0.000 0.987 201 Y CA -0.773 57.283 58.100 -0.073 0.000 1.140 201 Y CB 1.678 40.223 38.460 0.142 0.000 1.173 201 Y HN 0.583 nan 8.280 nan 0.000 0.486 202 A N 3.876 126.537 122.820 -0.266 0.000 2.285 202 A HA 0.311 4.631 4.320 0.000 0.000 0.310 202 A C -0.707 176.775 177.584 -0.169 0.000 1.266 202 A CA -0.837 51.087 52.037 -0.189 0.000 0.832 202 A CB 0.285 19.143 19.000 -0.236 0.000 1.163 202 A HN 0.701 nan 8.150 nan 0.000 0.499 203 N N 2.524 121.245 118.700 0.034 0.000 2.420 203 N HA 0.247 4.987 4.740 0.000 0.000 0.249 203 N C -0.892 174.666 175.510 0.080 0.000 1.033 203 N CA 0.166 53.259 53.050 0.073 0.000 0.944 203 N CB 0.249 38.809 38.487 0.121 0.000 1.113 203 N HN 0.813 nan 8.380 nan 0.000 0.502 204 H N 3.499 122.535 119.070 -0.057 0.000 2.768 204 H HA 0.437 4.993 4.556 0.000 0.000 0.371 204 H C -1.865 173.437 175.328 -0.043 0.000 1.151 204 H CA -1.466 54.550 56.048 -0.054 0.000 1.165 204 H CB 1.951 31.655 29.762 -0.096 0.000 1.722 204 H HN 0.256 nan 8.280 nan 0.000 0.543 205 P HA -0.278 nan 4.420 nan 0.000 0.222 205 P C 0.704 177.964 177.300 -0.067 0.000 1.157 205 P CA 1.948 64.850 63.100 -0.330 0.000 0.905 205 P CB 0.163 31.580 31.700 -0.473 0.000 0.792 206 R N -1.587 119.001 120.500 0.147 0.000 2.307 206 R HA 0.313 4.653 4.340 0.000 0.000 0.199 206 R C 1.231 177.575 176.300 0.073 0.000 1.000 206 R CA 0.658 56.856 56.100 0.164 0.000 1.023 206 R CB -0.208 30.216 30.300 0.207 0.000 0.908 206 R HN 0.288 nan 8.270 nan 0.000 0.473 207 G N 0.525 109.351 108.800 0.043 0.000 2.347 207 G HA2 -0.127 3.833 3.960 0.000 0.000 0.341 207 G HA3 -0.127 3.833 3.960 0.000 0.000 0.341 207 G C -1.333 173.518 174.900 -0.082 0.000 1.287 207 G CA -0.923 44.138 45.100 -0.065 0.000 0.984 207 G HN 0.106 nan 8.290 nan 0.000 0.526 208 F N 1.243 120.956 119.950 -0.395 0.000 2.410 208 F HA 0.713 5.240 4.527 0.000 0.000 0.334 208 F C 0.460 176.026 175.800 -0.390 0.000 1.134 208 F CA 0.538 58.260 58.000 -0.463 0.000 1.227 208 F CB 1.207 39.676 39.000 -0.885 0.000 1.194 208 F HN 1.263 nan 8.300 nan 0.000 0.571 209 A N 5.704 127.884 122.820 -1.066 0.000 2.486 209 A HA 0.702 5.022 4.320 0.000 0.000 0.300 209 A C -2.284 174.576 177.584 -1.207 0.000 1.048 209 A CA -0.669 50.864 52.037 -0.840 0.000 0.696 209 A CB 1.536 20.241 19.000 -0.491 0.000 1.278 209 A HN 0.854 nan 8.150 nan 0.000 0.405 210 L N 1.533 122.344 121.223 -0.687 0.000 2.408 210 L HA 0.764 5.104 4.340 0.000 0.000 0.268 210 L C -1.219 175.578 176.870 -0.122 0.000 0.986 210 L CA -0.361 54.206 54.840 -0.456 0.000 0.820 210 L CB 1.644 43.587 42.059 -0.194 0.000 1.303 210 L HN 0.679 nan 8.230 nan 0.000 0.411 211 C N 3.272 122.495 119.300 -0.129 0.000 2.293 211 C HA 0.832 5.292 4.460 0.000 0.000 0.323 211 C C 0.500 175.389 174.990 -0.167 0.000 1.240 211 C CA -0.406 58.622 59.018 0.017 0.000 1.497 211 C CB 0.099 27.912 27.740 0.122 0.000 2.171 211 C HN 0.896 nan 8.230 nan 0.000 0.465 212 S N 2.218 117.720 115.700 -0.330 0.000 2.841 212 S HA 0.834 5.304 4.470 0.000 0.000 0.318 212 S C -1.381 173.032 174.600 -0.311 0.000 1.127 212 S CA -0.411 57.645 58.200 -0.240 0.000 0.883 212 S CB 1.612 64.741 63.200 -0.118 0.000 1.271 212 S HN 0.864 nan 8.310 nan 0.000 0.567 213 Q N -0.268 119.424 119.800 -0.181 0.000 2.565 213 Q HA 0.646 4.986 4.340 0.000 0.000 0.294 213 Q C -0.610 175.335 176.000 -0.092 0.000 1.005 213 Q CA -1.095 54.620 55.803 -0.146 0.000 0.771 213 Q CB 1.221 29.921 28.738 -0.063 0.000 1.486 213 Q HN 0.422 nan 8.270 nan 0.000 0.422 214 R N -0.230 120.230 120.500 -0.067 0.000 2.470 214 R HA 0.333 4.673 4.340 0.000 0.000 0.210 214 R C 0.326 176.629 176.300 0.004 0.000 0.873 214 R CA 1.163 57.241 56.100 -0.036 0.000 1.015 214 R CB 1.302 31.570 30.300 -0.054 0.000 1.348 214 R HN 0.861 nan 8.270 nan 0.000 0.650 215 S N -1.792 113.912 115.700 0.008 0.000 2.757 215 S HA 0.508 4.978 4.470 0.000 0.000 0.285 215 S C 0.421 175.044 174.600 0.039 0.000 1.196 215 S CA -0.027 58.194 58.200 0.035 0.000 0.856 215 S CB 0.867 64.084 63.200 0.029 0.000 1.212 215 S HN 0.007 nan 8.310 nan 0.000 0.516 216 A N 0.681 123.528 122.820 0.046 0.000 2.015 216 A HA 0.137 4.457 4.320 0.000 0.000 0.219 216 A C 1.897 179.503 177.584 0.036 0.000 1.163 216 A CA 2.185 54.250 52.037 0.046 0.000 0.646 216 A CB -1.259 17.766 19.000 0.043 0.000 0.806 216 A HN 1.644 nan 8.150 nan 0.000 0.448 217 T N -4.105 110.467 114.554 0.029 0.000 3.132 217 T HA 0.408 4.758 4.350 0.000 0.000 0.274 217 T C 0.277 174.990 174.700 0.021 0.000 1.011 217 T CA -0.444 61.670 62.100 0.025 0.000 0.899 217 T CB -0.103 68.777 68.868 0.020 0.000 1.089 217 T HN 0.254 nan 8.240 nan 0.000 0.543 218 R N 1.300 121.807 120.500 0.012 0.000 2.502 218 R HA 0.568 4.908 4.340 0.000 0.000 0.298 218 R C -1.175 175.096 176.300 -0.048 0.000 1.018 218 R CA -0.259 55.836 56.100 -0.008 0.000 0.899 218 R CB 1.778 32.068 30.300 -0.016 0.000 1.181 218 R HN 0.345 nan 8.270 nan 0.000 0.444 219 S N 2.458 118.119 115.700 -0.065 0.000 2.578 219 S HA 0.610 5.080 4.470 0.000 0.000 0.301 219 S C -0.789 173.602 174.600 -0.348 0.000 1.091 219 S CA -0.980 57.077 58.200 -0.238 0.000 1.032 219 S CB 2.373 65.437 63.200 -0.227 0.000 1.064 219 S HN 0.498 nan 8.310 nan 0.000 0.508 220 R N 0.775 120.902 120.500 -0.622 0.000 2.561 220 R HA 0.620 4.960 4.340 0.000 0.000 0.297 220 R C -2.261 173.494 176.300 -0.909 0.000 0.969 220 R CA -0.471 55.272 56.100 -0.595 0.000 0.879 220 R CB 0.531 30.595 30.300 -0.393 0.000 1.178 220 R HN 0.736 nan 8.270 nan 0.000 0.445 221 Y N 3.224 123.246 120.300 -0.463 0.000 2.512 221 Y HA 0.534 5.084 4.550 0.000 0.000 0.348 221 Y C -1.015 174.625 175.900 -0.433 0.000 0.990 221 Y CA -0.663 57.232 58.100 -0.342 0.000 1.033 221 Y CB 1.936 40.392 38.460 -0.005 0.000 1.259 221 Y HN 0.452 nan 8.280 nan 0.000 0.461 222 Y N 0.549 120.967 120.300 0.197 0.000 2.524 222 Y HA 0.692 5.242 4.550 0.000 0.000 0.347 222 Y C -0.736 175.047 175.900 -0.195 0.000 1.005 222 Y CA -1.553 56.566 58.100 0.030 0.000 1.025 222 Y CB 2.161 40.445 38.460 -0.294 0.000 1.275 222 Y HN 0.379 nan 8.280 nan 0.000 0.460 223 V N -0.054 119.827 119.914 -0.055 0.000 2.623 223 V HA 0.485 4.605 4.120 0.000 0.000 0.304 223 V C -0.773 175.203 176.094 -0.197 0.000 1.054 223 V CA -1.051 61.083 62.300 -0.277 0.000 0.882 223 V CB 1.623 33.143 31.823 -0.505 0.000 1.002 223 V HN 0.887 nan 8.190 nan 0.000 0.424 224 Q N 3.303 123.003 119.800 -0.167 0.000 2.300 224 Q HA 0.520 4.860 4.340 0.000 0.000 0.280 224 Q C -0.520 175.446 176.000 -0.056 0.000 1.033 224 Q CA 0.257 56.026 55.803 -0.057 0.000 0.903 224 Q CB 1.439 30.071 28.738 -0.176 0.000 1.195 224 Q HN 1.720 nan 8.270 nan 0.000 0.386 225 V N 1.381 121.311 119.914 0.027 0.000 3.087 225 V HA 0.674 4.795 4.120 0.000 0.000 0.306 225 V C -2.802 173.372 176.094 0.135 0.000 1.187 225 V CA -2.334 59.972 62.300 0.012 0.000 0.999 225 V CB 1.804 33.505 31.823 -0.204 0.000 1.049 225 V HN 0.800 nan 8.190 nan 0.000 0.431 226 P HA 0.131 nan 4.420 nan 0.000 0.266 226 P C 0.959 178.346 177.300 0.145 0.000 1.193 226 P CA 0.133 63.338 63.100 0.174 0.000 0.770 226 P CB 0.849 32.649 31.700 0.166 0.000 0.836 227 L N 1.968 123.265 121.223 0.124 0.000 2.349 227 L HA -0.160 4.180 4.340 0.000 0.000 0.220 227 L C 2.391 179.316 176.870 0.092 0.000 1.130 227 L CA 2.164 57.059 54.840 0.091 0.000 0.791 227 L CB -1.137 40.957 42.059 0.058 0.000 0.918 227 L HN 0.511 nan 8.230 nan 0.000 0.444 228 T N -4.365 110.254 114.554 0.108 0.000 3.113 228 T HA 0.027 4.377 4.350 0.000 0.000 0.256 228 T C 0.797 175.584 174.700 0.146 0.000 1.131 228 T CA -0.102 62.064 62.100 0.111 0.000 1.074 228 T CB -0.158 68.772 68.868 0.102 0.000 0.944 228 T HN 0.043 nan 8.240 nan 0.000 0.516 229 E N 2.516 122.825 120.200 0.182 0.000 2.366 229 E HA 0.348 4.698 4.350 0.000 0.000 0.266 229 E C -0.301 176.439 176.600 0.233 0.000 1.051 229 E CA -0.099 56.473 56.400 0.287 0.000 0.884 229 E CB 1.012 30.932 29.700 0.366 0.000 1.006 229 E HN 0.703 nan 8.360 nan 0.000 0.417 230 K N -0.145 120.445 120.400 0.317 0.000 2.463 230 K HA 0.324 4.644 4.320 0.000 0.000 0.255 230 K C 0.467 177.279 176.600 0.353 0.000 0.942 230 K CA -0.681 55.747 56.287 0.235 0.000 0.814 230 K CB 1.850 34.444 32.500 0.156 0.000 1.122 230 K HN 0.141 nan 8.250 nan 0.000 0.425 231 V N 2.410 122.473 119.914 0.250 0.000 2.439 231 V HA -0.302 3.818 4.120 0.000 0.000 0.253 231 V C 1.631 177.877 176.094 0.253 0.000 1.074 231 V CA 2.161 64.617 62.300 0.260 0.000 1.076 231 V CB -0.408 31.481 31.823 0.110 0.000 0.664 231 V HN 0.908 nan 8.190 nan 0.000 0.461 232 E N -0.241 120.061 120.200 0.170 0.000 2.187 232 E HA -0.262 4.088 4.350 0.000 0.000 0.199 232 E C 1.790 178.450 176.600 0.100 0.000 1.004 232 E CA 1.763 58.228 56.400 0.108 0.000 0.813 232 E CB -0.652 29.094 29.700 0.077 0.000 0.736 232 E HN 0.692 nan 8.360 nan 0.000 0.468 233 D N -0.518 119.959 120.400 0.129 0.000 2.289 233 D HA -0.057 4.583 4.640 0.000 0.000 0.207 233 D C -0.064 176.151 176.300 -0.141 0.000 0.966 233 D CA 0.395 54.378 54.000 -0.030 0.000 0.868 233 D CB -0.115 40.624 40.800 -0.102 0.000 0.943 233 D HN 0.232 nan 8.370 nan 0.000 0.514 234 W N 2.431 123.750 121.300 0.030 0.000 2.295 234 W HA 0.303 4.963 4.660 0.000 0.000 0.333 234 W C 0.569 177.096 176.519 0.014 0.000 0.990 234 W CA -0.811 56.557 57.345 0.039 0.000 1.453 234 W CB 0.284 29.790 29.460 0.077 0.000 1.263 234 W HN -0.269 nan 8.180 nan 0.000 0.380 235 S N 0.564 116.345 115.700 0.136 0.000 2.632 235 S HA 0.172 4.642 4.470 0.000 0.000 0.267 235 S C 0.986 175.640 174.600 0.088 0.000 1.276 235 S CA -0.447 57.803 58.200 0.082 0.000 0.998 235 S CB 1.557 64.785 63.200 0.046 0.000 0.953 235 S HN 0.426 nan 8.310 nan 0.000 0.547 236 D N 1.542 121.972 120.400 0.050 0.000 2.126 236 D HA -0.188 4.452 4.640 0.000 0.000 0.190 236 D C 1.914 178.288 176.300 0.123 0.000 1.001 236 D CA 2.324 56.333 54.000 0.014 0.000 0.841 236 D CB -0.563 40.320 40.800 0.139 0.000 0.949 236 D HN 0.880 nan 8.370 nan 0.000 0.446 237 E N 0.598 120.917 120.200 0.198 0.000 2.033 237 E HA -0.242 4.108 4.350 0.000 0.000 0.199 237 E C 2.220 178.927 176.600 0.178 0.000 1.011 237 E CA 1.066 57.596 56.400 0.217 0.000 0.815 237 E CB -0.244 29.528 29.700 0.121 0.000 0.755 237 E HN 0.183 nan 8.360 nan 0.000 0.451 238 R N 0.316 120.882 120.500 0.110 0.000 2.080 238 R HA -0.201 4.139 4.340 0.000 0.000 0.236 238 R C 2.292 178.684 176.300 0.154 0.000 1.137 238 R CA 1.738 57.878 56.100 0.066 0.000 0.943 238 R CB -0.468 29.809 30.300 -0.039 0.000 0.846 238 R HN 0.246 nan 8.270 nan 0.000 0.431 239 F N -0.001 119.983 119.950 0.056 0.000 2.065 239 F HA -0.266 4.262 4.527 0.000 0.000 0.298 239 F C 1.811 177.548 175.800 -0.105 0.000 1.112 239 F CA 2.069 60.040 58.000 -0.048 0.000 1.212 239 F CB -0.431 38.377 39.000 -0.321 0.000 0.975 239 F HN 0.135 nan 8.300 nan 0.000 0.476 240 W N 0.103 121.557 121.300 0.256 0.000 2.342 240 W HA -0.220 4.440 4.660 0.000 0.000 0.297 240 W C 2.478 178.970 176.519 -0.045 0.000 1.213 240 W CA 1.352 58.748 57.345 0.084 0.000 1.251 240 W CB -0.860 28.633 29.460 0.054 0.000 1.136 240 W HN -0.094 nan 8.180 nan 0.000 0.526 241 T N -0.648 114.007 114.554 0.169 0.000 2.896 241 T HA -0.172 4.178 4.350 0.000 0.000 0.263 241 T C 1.393 176.072 174.700 -0.035 0.000 1.050 241 T CA 1.446 63.577 62.100 0.051 0.000 1.140 241 T CB -0.249 68.636 68.868 0.028 0.000 0.877 241 T HN -0.036 nan 8.240 nan 0.000 0.457 242 E N 1.086 121.248 120.200 -0.064 0.000 2.106 242 E HA -0.029 4.321 4.350 0.000 0.000 0.192 242 E C 1.925 178.367 176.600 -0.264 0.000 0.984 242 E CA 0.502 56.821 56.400 -0.136 0.000 0.806 242 E CB -0.563 29.103 29.700 -0.057 0.000 0.750 242 E HN 0.251 nan 8.360 nan 0.000 0.458 243 L N 1.134 122.146 121.223 -0.352 0.000 1.976 243 L HA -0.169 4.171 4.340 0.000 0.000 0.209 243 L C 1.957 178.691 176.870 -0.226 0.000 1.071 243 L CA 2.020 56.647 54.840 -0.355 0.000 0.746 243 L CB -0.519 41.351 42.059 -0.315 0.000 0.890 243 L HN 0.037 nan 8.230 nan 0.000 0.432 244 K N -0.653 119.670 120.400 -0.129 0.000 2.103 244 K HA -0.162 4.158 4.320 0.000 0.000 0.207 244 K C 1.972 178.472 176.600 -0.167 0.000 1.048 244 K CA 1.411 57.627 56.287 -0.118 0.000 0.930 244 K CB -0.508 31.951 32.500 -0.068 0.000 0.716 244 K HN 0.453 nan 8.250 nan 0.000 0.444 245 A N 1.481 124.197 122.820 -0.174 0.000 2.070 245 A HA -0.155 4.166 4.320 0.000 0.000 0.220 245 A C 1.986 179.309 177.584 -0.434 0.000 1.159 245 A CA 1.282 53.190 52.037 -0.215 0.000 0.656 245 A CB -0.269 18.643 19.000 -0.147 0.000 0.800 245 A HN 0.232 nan 8.150 nan 0.000 0.453 246 R N -1.483 118.743 120.500 -0.456 0.000 2.237 246 R HA 0.344 4.684 4.340 0.000 0.000 0.195 246 R C 0.165 176.193 176.300 -0.453 0.000 0.956 246 R CA -0.180 55.532 56.100 -0.647 0.000 1.029 246 R CB 0.001 30.043 30.300 -0.430 0.000 0.972 246 R HN 0.395 nan 8.270 nan 0.000 0.493 247 L N 1.189 122.239 121.223 -0.288 0.000 2.469 247 L HA 0.318 4.658 4.340 0.000 0.000 0.253 247 L C -2.031 174.767 176.870 -0.119 0.000 1.143 247 L CA -2.254 52.480 54.840 -0.176 0.000 0.804 247 L CB 0.343 42.317 42.059 -0.143 0.000 1.214 247 L HN -0.189 nan 8.230 nan 0.000 0.476 248 P HA 0.044 nan 4.420 nan 0.000 0.267 248 P C 0.045 177.313 177.300 -0.054 0.000 1.205 248 P CA -0.034 63.034 63.100 -0.054 0.000 0.765 248 P CB 0.968 32.640 31.700 -0.047 0.000 0.828 249 A N 4.699 127.492 122.820 -0.046 0.000 1.909 249 A HA -0.283 4.037 4.320 0.000 0.000 0.221 249 A C 1.809 179.369 177.584 -0.041 0.000 1.223 249 A CA 2.143 54.154 52.037 -0.043 0.000 0.658 249 A CB -1.084 17.896 19.000 -0.034 0.000 0.831 249 A HN 0.704 nan 8.150 nan 0.000 0.462 250 E N -0.087 120.092 120.200 -0.034 0.000 2.478 250 E HA -0.031 4.319 4.350 0.000 0.000 0.198 250 E C 1.626 178.210 176.600 -0.027 0.000 1.046 250 E CA 1.235 57.618 56.400 -0.028 0.000 0.870 250 E CB -0.417 29.271 29.700 -0.021 0.000 0.818 250 E HN 0.423 nan 8.360 nan 0.000 0.527 251 V N 1.716 121.609 119.914 -0.034 0.000 2.341 251 V HA -0.034 4.086 4.120 0.000 0.000 0.240 251 V C 2.642 178.710 176.094 -0.044 0.000 1.035 251 V CA 1.467 63.749 62.300 -0.031 0.000 1.033 251 V CB -0.699 31.104 31.823 -0.033 0.000 0.678 251 V HN 0.385 nan 8.190 nan 0.000 0.464 252 A N 1.359 124.144 122.820 -0.060 0.000 2.024 252 A HA -0.250 4.071 4.320 0.000 0.000 0.220 252 A C 1.998 179.540 177.584 -0.070 0.000 1.164 252 A CA 2.194 54.187 52.037 -0.073 0.000 0.643 252 A CB -0.444 18.508 19.000 -0.080 0.000 0.806 252 A HN 0.790 nan 8.150 nan 0.000 0.451 253 E N -0.393 119.773 120.200 -0.056 0.000 2.435 253 E HA 0.026 4.376 4.350 0.000 0.000 0.195 253 E C 1.618 178.186 176.600 -0.053 0.000 1.029 253 E CA 1.105 57.472 56.400 -0.054 0.000 0.865 253 E CB -0.127 29.546 29.700 -0.044 0.000 0.833 253 E HN 0.530 nan 8.360 nan 0.000 0.510 254 K N -0.043 120.328 120.400 -0.047 0.000 2.356 254 K HA 0.185 4.505 4.320 0.000 0.000 0.195 254 K C 0.102 176.671 176.600 -0.053 0.000 1.037 254 K CA -0.253 56.011 56.287 -0.038 0.000 1.014 254 K CB 0.123 32.613 32.500 -0.016 0.000 0.815 254 K HN 0.168 nan 8.250 nan 0.000 0.507 255 L N 2.206 123.382 121.223 -0.078 0.000 2.477 255 L HA 0.027 4.368 4.340 0.000 0.000 0.272 255 L C -0.740 176.015 176.870 -0.191 0.000 1.157 255 L CA 0.007 54.773 54.840 -0.124 0.000 0.889 255 L CB 0.791 42.763 42.059 -0.146 0.000 1.158 255 L HN -0.246 nan 8.230 nan 0.000 0.473 256 V N 5.184 124.980 119.914 -0.196 0.000 2.364 256 V HA 0.350 4.470 4.120 0.000 0.000 0.272 256 V C 0.682 176.507 176.094 -0.449 0.000 1.036 256 V CA -0.131 62.024 62.300 -0.241 0.000 0.880 256 V CB 0.920 32.667 31.823 -0.127 0.000 0.991 256 V HN 0.946 nan 8.190 nan 0.000 0.460 257 T N 2.215 116.371 114.554 -0.664 0.000 2.880 257 T HA 0.939 5.289 4.350 0.000 0.000 0.279 257 T C 0.161 174.450 174.700 -0.686 0.000 0.990 257 T CA -0.051 61.266 62.100 -1.305 0.000 0.938 257 T CB 1.966 69.698 68.868 -1.894 0.000 1.206 257 T HN 1.300 nan 8.240 nan 0.000 0.573 258 G N -0.015 108.490 108.800 -0.491 0.000 2.316 258 G HA2 0.489 4.449 3.960 0.000 0.000 0.296 258 G HA3 0.489 4.449 3.960 0.000 0.000 0.296 258 G C -3.390 171.704 174.900 0.324 0.000 1.399 258 G CA -0.970 44.125 45.100 -0.007 0.000 0.833 258 G HN 0.730 nan 8.290 nan 0.000 0.565 259 P HA 0.314 nan 4.420 nan 0.000 0.269 259 P C 0.289 177.681 177.300 0.154 0.000 1.209 259 P CA 0.132 63.336 63.100 0.173 0.000 0.776 259 P CB 1.228 32.981 31.700 0.088 0.000 0.876 260 S N 2.094 117.841 115.700 0.080 0.000 2.525 260 S HA 0.268 4.738 4.470 0.000 0.000 0.278 260 S C 1.258 175.847 174.600 -0.019 0.000 1.234 260 S CA -0.738 57.456 58.200 -0.010 0.000 1.058 260 S CB 0.566 63.679 63.200 -0.145 0.000 0.983 260 S HN 0.328 nan 8.310 nan 0.000 0.495 261 L N 0.813 122.020 121.223 -0.027 0.000 2.034 261 L HA 0.261 4.602 4.340 0.000 0.000 0.203 261 L C 1.437 178.283 176.870 -0.040 0.000 1.074 261 L CA 1.022 55.847 54.840 -0.025 0.000 0.748 261 L CB -0.155 41.892 42.059 -0.021 0.000 0.905 261 L HN 0.734 nan 8.230 nan 0.000 0.439 262 E N 0.590 120.754 120.200 -0.061 0.000 2.288 262 E HA 0.363 4.713 4.350 0.000 0.000 0.268 262 E C -1.422 175.115 176.600 -0.104 0.000 0.885 262 E CA -0.518 55.845 56.400 -0.062 0.000 0.767 262 E CB 2.188 31.862 29.700 -0.043 0.000 1.220 262 E HN 0.015 nan 8.360 nan 0.000 0.427 263 K N 1.585 121.934 120.400 -0.084 0.000 2.541 263 K HA 0.393 4.713 4.320 0.000 0.000 0.250 263 K C -1.294 175.284 176.600 -0.036 0.000 0.950 263 K CA -0.599 55.625 56.287 -0.105 0.000 0.805 263 K CB 1.837 34.268 32.500 -0.115 0.000 1.166 263 K HN 0.595 nan 8.250 nan 0.000 0.430 264 S N 2.329 118.020 115.700 -0.015 0.000 2.550 264 S HA 0.606 5.076 4.470 0.000 0.000 0.270 264 S C -0.849 173.787 174.600 0.060 0.000 1.145 264 S CA -0.949 57.269 58.200 0.030 0.000 0.852 264 S CB 0.986 64.214 63.200 0.046 0.000 1.119 264 S HN 0.451 nan 8.310 nan 0.000 0.465 265 I N 1.786 122.390 120.570 0.056 0.000 2.378 265 I HA 0.696 4.866 4.170 0.000 0.000 0.291 265 I C 0.117 176.278 176.117 0.074 0.000 0.992 265 I CA -0.933 60.408 61.300 0.069 0.000 1.154 265 I CB 1.661 39.678 38.000 0.028 0.000 1.315 265 I HN 0.893 nan 8.210 nan 0.000 0.448 266 A N 8.192 131.067 122.820 0.092 0.000 2.318 266 A HA 0.840 5.160 4.320 0.000 0.000 0.317 266 A C -2.695 174.877 177.584 -0.020 0.000 1.159 266 A CA -1.603 50.447 52.037 0.023 0.000 0.799 266 A CB 0.854 19.849 19.000 -0.009 0.000 1.194 266 A HN 0.413 nan 8.150 nan 0.000 0.479 267 P HA 0.412 nan 4.420 nan 0.000 0.290 267 P C -0.843 176.368 177.300 -0.147 0.000 1.276 267 P CA -0.437 62.629 63.100 -0.057 0.000 0.808 267 P CB 0.964 32.648 31.700 -0.028 0.000 0.966 268 L N 3.983 125.102 121.223 -0.173 0.000 2.361 268 L HA 0.333 4.673 4.340 0.000 0.000 0.278 268 L C 1.128 178.001 176.870 0.005 0.000 1.113 268 L CA 0.559 55.244 54.840 -0.257 0.000 0.849 268 L CB -0.177 41.620 42.059 -0.436 0.000 1.155 268 L HN 0.415 nan 8.230 nan 0.000 0.452 269 R N 2.139 122.617 120.500 -0.036 0.000 2.795 269 R HA 0.678 5.019 4.340 0.000 0.000 0.275 269 R C -1.202 175.169 176.300 0.118 0.000 0.981 269 R CA -0.548 55.578 56.100 0.042 0.000 0.917 269 R CB 1.882 32.083 30.300 -0.165 0.000 1.202 269 R HN 0.490 nan 8.270 nan 0.000 0.469 270 S N 3.288 119.103 115.700 0.192 0.000 2.596 270 S HA 0.610 5.081 4.470 0.000 0.000 0.318 270 S C -1.856 172.857 174.600 0.188 0.000 1.097 270 S CA -0.476 57.839 58.200 0.191 0.000 1.080 270 S CB 0.444 63.807 63.200 0.273 0.000 0.991 270 S HN 0.443 nan 8.310 nan 0.000 0.471 271 F N 4.762 124.673 119.950 -0.065 0.000 2.596 271 F HA 0.716 5.243 4.527 0.000 0.000 0.311 271 F C -1.584 174.198 175.800 -0.030 0.000 1.116 271 F CA -0.444 57.545 58.000 -0.019 0.000 0.957 271 F CB 1.256 40.239 39.000 -0.029 0.000 1.250 271 F HN 0.313 nan 8.300 nan 0.000 0.444 272 V N 5.865 125.569 119.914 -0.350 0.000 2.841 272 V HA 0.673 4.793 4.120 0.000 0.000 0.310 272 V C -1.334 174.577 176.094 -0.304 0.000 1.090 272 V CA -0.959 61.148 62.300 -0.321 0.000 0.930 272 V CB 1.825 33.258 31.823 -0.652 0.000 1.014 272 V HN 0.684 nan 8.190 nan 0.000 0.425 273 V N 3.385 123.243 119.914 -0.094 0.000 2.604 273 V HA 0.704 4.824 4.120 0.000 0.000 0.305 273 V C -1.001 175.155 176.094 0.104 0.000 1.043 273 V CA -0.224 62.082 62.300 0.010 0.000 0.888 273 V CB 2.199 34.055 31.823 0.055 0.000 0.995 273 V HN 1.079 nan 8.190 nan 0.000 0.429 274 E N 7.370 127.670 120.200 0.167 0.000 2.287 274 E HA 0.463 4.813 4.350 0.000 0.000 0.274 274 E C -2.930 173.745 176.600 0.125 0.000 0.896 274 E CA -1.723 54.782 56.400 0.175 0.000 0.788 274 E CB 2.607 32.465 29.700 0.264 0.000 1.244 274 E HN 0.449 nan 8.360 nan 0.000 0.408 275 P HA 0.216 nan 4.420 nan 0.000 0.280 275 P C -0.084 177.271 177.300 0.091 0.000 1.272 275 P CA -0.622 62.530 63.100 0.087 0.000 0.819 275 P CB 1.052 32.799 31.700 0.079 0.000 1.122 276 M N -0.758 118.898 119.600 0.094 0.000 2.505 276 M HA 0.068 4.549 4.480 0.000 0.000 0.230 276 M C 0.826 177.262 176.300 0.227 0.000 1.153 276 M CA 0.527 55.914 55.300 0.146 0.000 0.997 276 M CB -0.261 32.407 32.600 0.113 0.000 1.606 276 M HN 0.347 nan 8.290 nan 0.000 0.481 277 Q N -0.825 119.073 119.800 0.165 0.000 2.484 277 Q HA 0.604 4.944 4.340 0.000 0.000 0.285 277 Q C -1.090 174.944 176.000 0.056 0.000 1.097 277 Q CA -1.010 54.839 55.803 0.077 0.000 0.802 277 Q CB 2.046 30.814 28.738 0.051 0.000 1.444 277 Q HN 0.198 nan 8.270 nan 0.000 0.429 278 H N -1.088 117.884 119.070 -0.163 0.000 3.184 278 H HA 0.375 4.931 4.556 0.000 0.000 0.317 278 H C 0.298 175.508 175.328 -0.196 0.000 1.065 278 H CA 0.852 56.821 56.048 -0.131 0.000 1.462 278 H CB 1.132 30.842 29.762 -0.087 0.000 2.037 278 H HN 0.981 nan 8.280 nan 0.000 0.431 279 G N 4.073 112.438 108.800 -0.726 0.000 2.690 279 G HA2 -0.391 3.569 3.960 0.000 0.000 0.334 279 G HA3 -0.391 3.569 3.960 0.000 0.000 0.334 279 G C 0.819 175.499 174.900 -0.366 0.000 1.250 279 G CA 0.720 45.531 45.100 -0.482 0.000 0.994 279 G HN 0.676 nan 8.290 nan 0.000 0.549 280 R N -0.263 120.091 120.500 -0.243 0.000 2.466 280 R HA 0.353 4.693 4.340 0.000 0.000 0.279 280 R C 0.133 176.329 176.300 -0.173 0.000 0.976 280 R CA -0.258 55.778 56.100 -0.107 0.000 1.081 280 R CB 0.124 30.469 30.300 0.074 0.000 1.215 280 R HN 0.311 nan 8.270 nan 0.000 0.546 281 L N 0.636 121.640 121.223 -0.365 0.000 2.296 281 L HA 0.448 4.788 4.340 0.000 0.000 0.286 281 L C -1.284 175.300 176.870 -0.476 0.000 1.023 281 L CA -0.339 54.367 54.840 -0.224 0.000 0.812 281 L CB 0.833 42.864 42.059 -0.047 0.000 1.223 281 L HN -0.130 nan 8.230 nan 0.000 0.421 282 F N 5.935 125.890 119.950 0.008 0.000 2.500 282 F HA 0.483 5.010 4.527 0.000 0.000 0.349 282 F C -0.541 175.271 175.800 0.019 0.000 1.127 282 F CA -0.749 57.228 58.000 -0.038 0.000 0.998 282 F CB 0.998 39.777 39.000 -0.368 0.000 1.237 282 F HN 0.211 nan 8.300 nan 0.000 0.439 283 L N 2.997 124.373 121.223 0.254 0.000 2.312 283 L HA 0.929 5.270 4.340 0.000 0.000 0.281 283 L C 0.090 177.087 176.870 0.212 0.000 1.070 283 L CA -0.763 54.177 54.840 0.165 0.000 0.805 283 L CB 1.124 43.244 42.059 0.101 0.000 1.174 283 L HN 0.681 nan 8.230 nan 0.000 0.434 284 A N 1.526 124.416 122.820 0.116 0.000 2.515 284 A HA 0.912 5.232 4.320 0.000 0.000 0.296 284 A C 0.258 177.821 177.584 -0.035 0.000 1.094 284 A CA 0.033 52.130 52.037 0.099 0.000 0.718 284 A CB 1.344 20.448 19.000 0.172 0.000 1.307 284 A HN 1.129 nan 8.150 nan 0.000 0.408 285 G N 0.958 109.690 108.800 -0.113 0.000 2.531 285 G HA2 -0.285 3.675 3.960 0.000 0.000 0.274 285 G HA3 -0.285 3.675 3.960 0.000 0.000 0.274 285 G C 0.556 175.281 174.900 -0.291 0.000 1.159 285 G CA 1.049 46.065 45.100 -0.140 0.000 0.969 285 G HN 0.845 nan 8.290 nan 0.000 0.554 286 D N 0.875 121.215 120.400 -0.101 0.000 2.182 286 D HA 0.140 4.780 4.640 0.000 0.000 0.201 286 D C 2.665 178.977 176.300 0.021 0.000 0.986 286 D CA 2.122 56.104 54.000 -0.030 0.000 0.847 286 D CB -0.586 40.226 40.800 0.020 0.000 0.942 286 D HN 0.900 nan 8.370 nan 0.000 0.467 287 A N -0.489 122.308 122.820 -0.038 0.000 2.206 287 A HA 0.294 4.614 4.320 0.000 0.000 0.211 287 A C 1.904 179.499 177.584 0.019 0.000 1.158 287 A CA 1.384 53.403 52.037 -0.030 0.000 0.761 287 A CB 0.027 18.998 19.000 -0.049 0.000 0.801 287 A HN 0.209 nan 8.150 nan 0.000 0.473 288 A N -1.020 121.767 122.820 -0.056 0.000 2.211 288 A HA 0.506 4.826 4.320 0.000 0.000 0.208 288 A C 0.445 178.118 177.584 0.149 0.000 1.250 288 A CA 0.806 52.847 52.037 0.007 0.000 0.935 288 A CB 0.202 19.153 19.000 -0.083 0.000 0.982 288 A HN 0.846 nan 8.150 nan 0.000 0.490 289 H N -2.403 116.808 119.070 0.234 0.000 3.094 289 H HA 0.682 5.238 4.556 0.000 0.000 0.335 289 H C -1.537 173.854 175.328 0.105 0.000 1.254 289 H CA -1.189 54.980 56.048 0.202 0.000 1.240 289 H CB 0.185 29.930 29.762 -0.028 0.000 1.936 289 H HN -0.050 nan 8.280 nan 0.000 0.536 290 I N 2.276 122.986 120.570 0.235 0.000 2.689 290 I HA 0.594 4.764 4.170 0.000 0.000 0.299 290 I C -0.247 175.860 176.117 -0.017 0.000 1.059 290 I CA -1.100 60.196 61.300 -0.007 0.000 1.055 290 I CB 2.022 39.814 38.000 -0.346 0.000 1.243 290 I HN 0.744 nan 8.210 nan 0.000 0.425 291 V N 2.561 122.432 119.914 -0.073 0.000 2.760 291 V HA 0.636 4.756 4.120 0.000 0.000 0.309 291 V C -2.703 173.277 176.094 -0.189 0.000 1.077 291 V CA -2.069 60.174 62.300 -0.095 0.000 0.910 291 V CB 1.732 33.505 31.823 -0.083 0.000 1.008 291 V HN 0.556 nan 8.190 nan 0.000 0.424 292 P HA 0.194 nan 4.420 nan 0.000 0.265 292 P C -2.097 174.907 177.300 -0.494 0.000 1.193 292 P CA -0.970 61.850 63.100 -0.468 0.000 0.765 292 P CB 0.242 31.559 31.700 -0.637 0.000 0.823 293 P HA -0.118 nan 4.420 nan 0.000 0.234 293 P C 1.005 178.047 177.300 -0.429 0.000 1.162 293 P CA 1.019 63.766 63.100 -0.589 0.000 0.759 293 P CB -0.529 30.695 31.700 -0.792 0.000 0.813 294 T N -0.644 113.647 114.554 -0.438 0.000 2.737 294 T HA -0.068 4.282 4.350 0.000 0.000 0.265 294 T C 2.026 176.778 174.700 0.086 0.000 1.038 294 T CA 1.719 63.805 62.100 -0.023 0.000 1.144 294 T CB -0.960 67.832 68.868 -0.127 0.000 0.866 294 T HN 0.226 nan 8.240 nan 0.000 0.434 295 G N 0.477 109.248 108.800 -0.050 0.000 3.181 295 G HA2 0.409 4.369 3.960 0.000 0.000 0.219 295 G HA3 0.409 4.369 3.960 0.000 0.000 0.219 295 G C 0.614 175.562 174.900 0.081 0.000 1.182 295 G CA 0.085 45.196 45.100 0.018 0.000 0.791 295 G HN 0.784 nan 8.290 nan 0.000 0.537 296 A N -0.556 122.320 122.820 0.092 0.000 2.203 296 A HA -0.172 4.148 4.320 0.000 0.000 0.279 296 A C 1.243 178.835 177.584 0.013 0.000 1.396 296 A CA 1.611 53.690 52.037 0.070 0.000 0.747 296 A CB -1.135 17.946 19.000 0.136 0.000 1.151 296 A HN 0.363 nan 8.150 nan 0.000 0.345 297 K N -0.574 119.833 120.400 0.012 0.000 2.464 297 K HA 0.297 4.617 4.320 0.000 0.000 0.206 297 K C 2.045 178.649 176.600 0.007 0.000 1.186 297 K CA 1.080 57.376 56.287 0.015 0.000 0.990 297 K CB -0.142 32.381 32.500 0.037 0.000 1.003 297 K HN 0.634 nan 8.250 nan 0.000 0.562 298 G N 1.122 109.923 108.800 0.002 0.000 2.480 298 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 298 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 298 G C 1.238 176.168 174.900 0.050 0.000 1.200 298 G CA 1.121 46.232 45.100 0.018 0.000 0.782 298 G HN 0.265 nan 8.290 nan 0.000 0.554 299 L N 0.645 121.895 121.223 0.045 0.000 2.395 299 L HA 0.235 4.575 4.340 0.000 0.000 0.218 299 L C 1.865 178.779 176.870 0.073 0.000 1.130 299 L CA 1.014 55.890 54.840 0.059 0.000 0.826 299 L CB -0.326 41.766 42.059 0.054 0.000 0.941 299 L HN 0.053 nan 8.230 nan 0.000 0.451 300 N N -0.753 117.986 118.700 0.064 0.000 2.457 300 N HA -0.013 4.728 4.740 0.000 0.000 0.180 300 N C 1.661 177.215 175.510 0.072 0.000 1.050 300 N CA 0.823 53.919 53.050 0.077 0.000 0.906 300 N CB 0.115 38.636 38.487 0.057 0.000 0.968 300 N HN 0.399 nan 8.380 nan 0.000 0.445 301 L N 0.121 121.377 121.223 0.055 0.000 2.249 301 L HA 0.116 4.456 4.340 0.000 0.000 0.207 301 L C 2.248 179.182 176.870 0.108 0.000 1.090 301 L CA 0.383 55.241 54.840 0.030 0.000 0.802 301 L CB -0.305 41.725 42.059 -0.048 0.000 0.947 301 L HN 0.048 nan 8.230 nan 0.000 0.453 302 A N 0.391 123.293 122.820 0.137 0.000 1.873 302 A HA -0.143 4.177 4.320 0.000 0.000 0.215 302 A C 2.521 180.167 177.584 0.104 0.000 1.186 302 A CA 1.616 53.728 52.037 0.124 0.000 0.616 302 A CB -0.570 18.485 19.000 0.092 0.000 0.823 302 A HN 0.367 nan 8.150 nan 0.000 0.442 303 A N 0.500 123.386 122.820 0.109 0.000 1.908 303 A HA -0.141 4.179 4.320 0.000 0.000 0.218 303 A C 2.503 180.172 177.584 0.142 0.000 1.181 303 A CA 2.531 54.654 52.037 0.145 0.000 0.627 303 A CB -1.036 18.069 19.000 0.175 0.000 0.818 303 A HN 0.973 nan 8.150 nan 0.000 0.445 304 S N -0.064 115.652 115.700 0.027 0.000 2.402 304 S HA -0.165 4.305 4.470 0.000 0.000 0.229 304 S C 1.432 175.937 174.600 -0.159 0.000 1.021 304 S CA 1.391 59.389 58.200 -0.336 0.000 0.974 304 S CB -0.460 62.400 63.200 -0.566 0.000 0.800 304 S HN 0.496 nan 8.310 nan 0.000 0.484 305 D N 1.222 121.625 120.400 0.005 0.000 2.117 305 D HA 0.032 4.672 4.640 0.000 0.000 0.198 305 D C 2.063 178.468 176.300 0.176 0.000 0.982 305 D CA 0.704 54.770 54.000 0.110 0.000 0.828 305 D CB -0.520 40.392 40.800 0.187 0.000 0.967 305 D HN 0.280 nan 8.370 nan 0.000 0.464 306 V N 0.354 120.351 119.914 0.137 0.000 2.453 306 V HA -0.176 3.945 4.120 0.000 0.000 0.247 306 V C 2.466 178.669 176.094 0.182 0.000 1.048 306 V CA 1.822 64.202 62.300 0.134 0.000 1.049 306 V CB -0.237 31.643 31.823 0.095 0.000 0.672 306 V HN 0.217 nan 8.190 nan 0.000 0.457 307 S N -0.820 114.999 115.700 0.199 0.000 2.400 307 S HA -0.209 4.261 4.470 0.000 0.000 0.232 307 S C 1.909 176.643 174.600 0.223 0.000 1.025 307 S CA 2.404 60.776 58.200 0.287 0.000 0.993 307 S CB -0.327 63.104 63.200 0.386 0.000 0.808 307 S HN 0.701 nan 8.310 nan 0.000 0.478 308 T N 2.549 117.191 114.554 0.146 0.000 2.706 308 T HA 0.074 4.424 4.350 0.000 0.000 0.255 308 T C 1.699 176.466 174.700 0.111 0.000 1.048 308 T CA 1.154 63.324 62.100 0.117 0.000 1.153 308 T CB -0.701 68.240 68.868 0.122 0.000 0.865 308 T HN 0.334 nan 8.240 nan 0.000 0.414 309 L N 1.033 122.344 121.223 0.147 0.000 2.013 309 L HA -0.119 4.221 4.340 0.000 0.000 0.212 309 L C 2.216 179.030 176.870 -0.094 0.000 1.073 309 L CA 1.846 56.612 54.840 -0.124 0.000 0.753 309 L CB -1.163 40.738 42.059 -0.263 0.000 0.890 309 L HN 0.390 nan 8.230 nan 0.000 0.432 310 Y N 0.825 121.078 120.300 -0.079 0.000 2.049 310 Y HA -0.296 4.254 4.550 0.000 0.000 0.277 310 Y C 2.709 178.583 175.900 -0.044 0.000 1.143 310 Y CA 2.242 60.310 58.100 -0.054 0.000 1.115 310 Y CB -0.801 37.655 38.460 -0.007 0.000 0.975 310 Y HN 0.147 nan 8.280 nan 0.000 0.487 311 R N -0.001 120.211 120.500 -0.480 0.000 2.211 311 R HA -0.149 4.191 4.340 0.000 0.000 0.240 311 R C 2.179 178.306 176.300 -0.288 0.000 1.144 311 R CA 1.632 57.411 56.100 -0.534 0.000 0.992 311 R CB -0.393 29.705 30.300 -0.335 0.000 0.869 311 R HN 0.452 nan 8.270 nan 0.000 0.462 312 L N -0.588 120.511 121.223 -0.207 0.000 2.307 312 L HA -0.028 4.312 4.340 0.000 0.000 0.211 312 L C 1.746 178.477 176.870 -0.231 0.000 1.099 312 L CA 0.506 55.234 54.840 -0.187 0.000 0.816 312 L CB 0.015 41.976 42.059 -0.163 0.000 0.952 312 L HN 0.130 nan 8.230 nan 0.000 0.455 313 L N -1.002 120.084 121.223 -0.228 0.000 2.240 313 L HA -0.144 4.197 4.340 0.000 0.000 0.211 313 L C 2.310 179.201 176.870 0.034 0.000 1.106 313 L CA 0.781 55.532 54.840 -0.150 0.000 0.793 313 L CB -0.303 41.705 42.059 -0.084 0.000 0.927 313 L HN 0.217 nan 8.230 nan 0.000 0.446 314 L N -0.173 121.023 121.223 -0.046 0.000 1.976 314 L HA -0.222 4.118 4.340 0.000 0.000 0.209 314 L C 2.726 179.593 176.870 -0.005 0.000 1.071 314 L CA 1.565 56.395 54.840 -0.016 0.000 0.746 314 L CB -0.390 41.560 42.059 -0.182 0.000 0.890 314 L HN 0.257 nan 8.230 nan 0.000 0.432 315 K N 0.029 120.385 120.400 -0.073 0.000 2.034 315 K HA -0.239 4.081 4.320 0.000 0.000 0.214 315 K C 2.070 178.640 176.600 -0.049 0.000 1.051 315 K CA 1.734 57.987 56.287 -0.057 0.000 0.931 315 K CB -0.498 31.957 32.500 -0.074 0.000 0.715 315 K HN 0.325 nan 8.250 nan 0.000 0.446 316 A N 0.847 123.607 122.820 -0.100 0.000 1.940 316 A HA -0.180 4.141 4.320 0.000 0.000 0.219 316 A C 1.973 179.466 177.584 -0.152 0.000 1.176 316 A CA 1.366 53.314 52.037 -0.148 0.000 0.631 316 A CB -0.615 18.234 19.000 -0.250 0.000 0.814 316 A HN 0.271 nan 8.150 nan 0.000 0.446 317 Y N 0.072 120.377 120.300 0.008 0.000 2.138 317 Y HA -0.117 4.433 4.550 0.000 0.000 0.286 317 Y C 2.757 178.667 175.900 0.017 0.000 1.115 317 Y CA 1.908 60.026 58.100 0.031 0.000 1.105 317 Y CB -0.347 38.135 38.460 0.037 0.000 1.004 317 Y HN 0.461 nan 8.280 nan 0.000 0.494 318 R N 0.022 120.621 120.500 0.166 0.000 2.173 318 R HA 0.048 4.388 4.340 0.000 0.000 0.208 318 R C 1.059 177.390 176.300 0.052 0.000 1.035 318 R CA 1.477 57.634 56.100 0.094 0.000 1.004 318 R CB -0.315 30.024 30.300 0.064 0.000 0.917 318 R HN 0.316 nan 8.270 nan 0.000 0.462 319 E N 0.334 120.552 120.200 0.030 0.000 2.498 319 E HA 0.146 4.496 4.350 0.000 0.000 0.203 319 E C 0.351 176.951 176.600 0.001 0.000 1.013 319 E CA 0.188 56.594 56.400 0.010 0.000 0.927 319 E CB 1.077 30.774 29.700 -0.005 0.000 1.012 319 E HN 0.583 nan 8.360 nan 0.000 0.482 320 G N 2.913 111.712 108.800 -0.002 0.000 2.187 320 G HA2 -0.352 3.608 3.960 0.000 0.000 0.261 320 G HA3 -0.352 3.608 3.960 0.000 0.000 0.261 320 G C 0.360 175.246 174.900 -0.023 0.000 1.000 320 G CA 0.159 45.251 45.100 -0.014 0.000 0.718 320 G HN 0.194 nan 8.290 nan 0.000 0.519 321 R N 0.597 121.078 120.500 -0.031 0.000 4.138 321 R HA 0.312 4.652 4.340 0.000 0.000 0.206 321 R C 1.914 178.188 176.300 -0.043 0.000 1.667 321 R CA 0.279 56.361 56.100 -0.030 0.000 1.481 321 R CB 0.040 30.322 30.300 -0.029 0.000 1.388 321 R HN 0.275 nan 8.270 nan 0.000 0.776 322 G N 1.530 110.311 108.800 -0.032 0.000 2.479 322 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 322 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 322 G C 1.014 175.915 174.900 0.002 0.000 1.115 322 G CA 0.435 45.524 45.100 -0.018 0.000 0.757 322 G HN 0.407 nan 8.290 nan 0.000 0.560 323 E N 0.563 120.765 120.200 0.003 0.000 2.110 323 E HA -0.069 4.281 4.350 0.000 0.000 0.193 323 E C 2.391 179.001 176.600 0.017 0.000 0.988 323 E CA 0.563 56.972 56.400 0.015 0.000 0.804 323 E CB -0.374 29.332 29.700 0.009 0.000 0.745 323 E HN 0.427 nan 8.360 nan 0.000 0.458 324 L N 0.541 121.762 121.223 -0.002 0.000 2.191 324 L HA -0.148 4.192 4.340 0.000 0.000 0.212 324 L C 2.155 179.039 176.870 0.024 0.000 1.103 324 L CA 0.723 55.563 54.840 0.001 0.000 0.769 324 L CB -0.544 41.501 42.059 -0.024 0.000 0.908 324 L HN 0.199 nan 8.230 nan 0.000 0.438 325 L N -0.403 120.828 121.223 0.013 0.000 2.351 325 L HA -0.207 4.133 4.340 0.000 0.000 0.220 325 L C 2.555 179.568 176.870 0.238 0.000 1.127 325 L CA 0.809 55.695 54.840 0.077 0.000 0.786 325 L CB -0.581 41.486 42.059 0.013 0.000 0.914 325 L HN 0.342 nan 8.230 nan 0.000 0.443 326 E N 1.093 121.382 120.200 0.150 0.000 2.204 326 E HA -0.175 4.175 4.350 0.000 0.000 0.194 326 E C 2.022 178.701 176.600 0.132 0.000 0.989 326 E CA 0.686 57.167 56.400 0.136 0.000 0.824 326 E CB 0.116 29.862 29.700 0.077 0.000 0.756 326 E HN 0.590 nan 8.360 nan 0.000 0.477 327 R N -0.326 120.243 120.500 0.115 0.000 2.310 327 R HA -0.045 4.295 4.340 0.000 0.000 0.202 327 R C 1.850 178.208 176.300 0.097 0.000 0.933 327 R CA 0.006 56.154 56.100 0.080 0.000 1.054 327 R CB -0.613 29.714 30.300 0.044 0.000 0.985 327 R HN 0.056 nan 8.270 nan 0.000 0.489 328 Y N 2.283 122.621 120.300 0.064 0.000 2.014 328 Y HA -0.256 4.294 4.550 0.000 0.000 0.272 328 Y C 1.924 177.866 175.900 0.070 0.000 1.164 328 Y CA 2.365 60.508 58.100 0.072 0.000 1.114 328 Y CB -0.459 38.095 38.460 0.158 0.000 0.961 328 Y HN 0.079 nan 8.280 nan 0.000 0.489 329 S N 0.145 115.754 115.700 -0.151 0.000 2.555 329 S HA 0.041 4.511 4.470 0.000 0.000 0.230 329 S C 1.965 176.492 174.600 -0.123 0.000 0.978 329 S CA 0.534 58.602 58.200 -0.220 0.000 0.934 329 S CB -0.483 62.691 63.200 -0.043 0.000 0.766 329 S HN 0.632 nan 8.310 nan 0.000 0.533 330 A N 1.220 123.997 122.820 -0.070 0.000 1.984 330 A HA 0.213 4.534 4.320 0.000 0.000 0.214 330 A C 1.888 179.437 177.584 -0.059 0.000 1.173 330 A CA 0.400 52.414 52.037 -0.038 0.000 0.673 330 A CB -0.302 18.692 19.000 -0.008 0.000 0.830 330 A HN 0.441 nan 8.150 nan 0.000 0.453 331 I N -0.457 120.061 120.570 -0.087 0.000 2.130 331 I HA -0.283 3.887 4.170 0.000 0.000 0.234 331 I C 2.487 178.520 176.117 -0.141 0.000 1.067 331 I CA 1.185 62.430 61.300 -0.093 0.000 1.339 331 I CB -0.770 37.189 38.000 -0.069 0.000 1.073 331 I HN 0.342 nan 8.210 nan 0.000 0.405 332 C N 1.151 120.310 119.300 -0.234 0.000 2.385 332 C HA -0.197 4.263 4.460 0.000 0.000 0.275 332 C C 2.791 177.674 174.990 -0.179 0.000 1.207 332 C CA 0.737 59.608 59.018 -0.245 0.000 1.760 332 C CB -1.271 26.237 27.740 -0.387 0.000 2.051 332 C HN 0.465 nan 8.230 nan 0.000 0.467 333 L N -0.067 121.072 121.223 -0.139 0.000 2.127 333 L HA -0.182 4.159 4.340 0.000 0.000 0.211 333 L C 2.864 179.736 176.870 0.003 0.000 1.089 333 L CA 1.380 56.181 54.840 -0.065 0.000 0.757 333 L CB -0.599 41.465 42.059 0.008 0.000 0.899 333 L HN 0.380 nan 8.230 nan 0.000 0.434 334 R N -0.280 120.210 120.500 -0.016 0.000 2.070 334 R HA -0.187 4.153 4.340 0.000 0.000 0.233 334 R C 2.458 178.750 176.300 -0.014 0.000 1.137 334 R CA 1.613 57.715 56.100 0.004 0.000 0.945 334 R CB -0.192 30.096 30.300 -0.020 0.000 0.845 334 R HN 0.178 nan 8.270 nan 0.000 0.430 335 R N 0.608 121.063 120.500 -0.074 0.000 2.070 335 R HA -0.116 4.224 4.340 0.000 0.000 0.233 335 R C 2.160 178.384 176.300 -0.128 0.000 1.137 335 R CA 1.743 57.782 56.100 -0.101 0.000 0.945 335 R CB -0.379 29.824 30.300 -0.162 0.000 0.845 335 R HN 0.147 nan 8.270 nan 0.000 0.430 336 I N -0.723 119.717 120.570 -0.218 0.000 2.087 336 I HA -0.375 3.796 4.170 0.000 0.000 0.240 336 I C 2.099 178.013 176.117 -0.338 0.000 1.054 336 I CA 1.985 63.054 61.300 -0.386 0.000 1.311 336 I CB -0.523 37.154 38.000 -0.538 0.000 1.024 336 I HN 0.355 nan 8.210 nan 0.000 0.402 337 W N 1.442 122.641 121.300 -0.169 0.000 2.335 337 W HA -0.196 4.464 4.660 0.000 0.000 0.311 337 W C 2.626 179.090 176.519 -0.090 0.000 1.213 337 W CA 0.899 58.151 57.345 -0.156 0.000 1.274 337 W CB -0.235 29.107 29.460 -0.197 0.000 1.148 337 W HN -0.003 nan 8.180 nan 0.000 0.498 338 K N -0.135 120.346 120.400 0.135 0.000 2.280 338 K HA -0.058 4.262 4.320 0.000 0.000 0.202 338 K C 1.964 178.633 176.600 0.114 0.000 1.047 338 K CA 1.359 57.708 56.287 0.105 0.000 0.942 338 K CB -0.697 31.834 32.500 0.052 0.000 0.739 338 K HN 0.227 nan 8.250 nan 0.000 0.457 339 A N 1.540 124.389 122.820 0.048 0.000 1.975 339 A HA -0.057 4.263 4.320 0.000 0.000 0.215 339 A C 1.981 179.618 177.584 0.087 0.000 1.170 339 A CA 0.605 52.678 52.037 0.059 0.000 0.656 339 A CB 0.028 19.004 19.000 -0.040 0.000 0.821 339 A HN 0.098 nan 8.150 nan 0.000 0.449 340 E N -0.059 120.148 120.200 0.012 0.000 2.107 340 E HA -0.137 4.213 4.350 0.000 0.000 0.191 340 E C 2.158 178.891 176.600 0.223 0.000 0.982 340 E CA 0.652 57.070 56.400 0.031 0.000 0.809 340 E CB -0.275 29.336 29.700 -0.149 0.000 0.756 340 E HN 0.569 nan 8.360 nan 0.000 0.459 341 R N -0.088 120.574 120.500 0.270 0.000 2.066 341 R HA -0.124 4.216 4.340 0.000 0.000 0.232 341 R C 2.345 178.938 176.300 0.489 0.000 1.131 341 R CA 1.000 57.306 56.100 0.345 0.000 0.955 341 R CB -0.375 30.066 30.300 0.234 0.000 0.851 341 R HN 0.120 nan 8.270 nan 0.000 0.432 342 F N 1.333 121.424 119.950 0.235 0.000 2.075 342 F HA -0.171 4.356 4.527 0.000 0.000 0.297 342 F C 2.198 178.165 175.800 0.278 0.000 1.113 342 F CA 1.987 60.131 58.000 0.240 0.000 1.218 342 F CB -0.495 38.587 39.000 0.135 0.000 0.984 342 F HN -0.060 nan 8.300 nan 0.000 0.472 343 S N -0.343 115.369 115.700 0.019 0.000 2.419 343 S HA -0.227 4.243 4.470 0.000 0.000 0.233 343 S C 1.558 176.136 174.600 -0.036 0.000 1.016 343 S CA 1.129 59.236 58.200 -0.155 0.000 0.974 343 S CB -1.010 62.141 63.200 -0.082 0.000 0.786 343 S HN 0.755 nan 8.310 nan 0.000 0.492 344 W N 1.270 122.570 121.300 -0.001 0.000 2.378 344 W HA -0.139 4.521 4.660 0.000 0.000 0.313 344 W C 1.973 178.517 176.519 0.041 0.000 1.197 344 W CA 1.117 58.509 57.345 0.078 0.000 1.304 344 W CB -0.750 28.811 29.460 0.168 0.000 1.148 344 W HN 0.348 nan 8.180 nan 0.000 0.494 345 W N 1.230 122.454 121.300 -0.127 0.000 2.318 345 W HA -0.318 4.342 4.660 0.000 0.000 0.313 345 W C 2.396 178.632 176.519 -0.471 0.000 1.221 345 W CA 3.027 60.087 57.345 -0.475 0.000 1.266 345 W CB -0.903 28.486 29.460 -0.117 0.000 1.150 345 W HN -0.134 nan 8.180 nan 0.000 0.496 346 M N 0.250 119.579 119.600 -0.451 0.000 2.163 346 M HA -0.264 4.216 4.480 0.000 0.000 0.258 346 M C 1.979 177.942 176.300 -0.561 0.000 1.071 346 M CA 2.698 57.627 55.300 -0.617 0.000 1.093 346 M CB -1.831 30.427 32.600 -0.569 0.000 1.285 346 M HN 0.009 nan 8.290 nan 0.000 0.420 347 T N 0.823 115.109 114.554 -0.447 0.000 2.597 347 T HA -0.178 4.172 4.350 0.000 0.000 0.267 347 T C 1.900 176.473 174.700 -0.212 0.000 1.053 347 T CA 2.781 64.637 62.100 -0.407 0.000 1.165 347 T CB -0.633 67.912 68.868 -0.539 0.000 0.863 347 T HN 0.657 nan 8.240 nan 0.000 0.427 348 S N 1.831 117.327 115.700 -0.339 0.000 2.374 348 S HA -0.154 4.317 4.470 0.000 0.000 0.227 348 S C 2.291 176.763 174.600 -0.213 0.000 1.037 348 S CA 1.756 59.802 58.200 -0.257 0.000 1.024 348 S CB -1.002 61.732 63.200 -0.777 0.000 0.861 348 S HN 0.533 nan 8.310 nan 0.000 0.456 349 V N -0.789 118.820 119.914 -0.508 0.000 2.951 349 V HA 0.306 4.426 4.120 0.000 0.000 0.255 349 V C 2.052 178.018 176.094 -0.214 0.000 1.088 349 V CA 0.968 63.000 62.300 -0.446 0.000 1.109 349 V CB -0.914 30.443 31.823 -0.777 0.000 0.724 349 V HN 0.519 nan 8.190 nan 0.000 0.471 350 L N -0.822 120.340 121.223 -0.103 0.000 2.585 350 L HA 0.407 4.747 4.340 0.000 0.000 0.226 350 L C 0.558 177.459 176.870 0.051 0.000 1.113 350 L CA 0.009 54.886 54.840 0.062 0.000 0.876 350 L CB -0.301 41.875 42.059 0.195 0.000 1.072 350 L HN 0.362 nan 8.230 nan 0.000 0.468 351 H N -0.250 118.764 119.070 -0.093 0.000 2.533 351 H HA 0.388 4.944 4.556 0.000 0.000 0.343 351 H C -0.113 175.078 175.328 -0.228 0.000 1.160 351 H CA -0.767 55.090 56.048 -0.318 0.000 1.218 351 H CB 1.198 30.490 29.762 -0.783 0.000 1.566 351 H HN -0.136 nan 8.280 nan 0.000 0.522 352 R N 2.617 122.941 120.500 -0.294 0.000 2.220 352 R HA 0.221 4.561 4.340 0.000 0.000 0.340 352 R C -1.568 174.669 176.300 -0.105 0.000 1.076 352 R CA -0.095 55.938 56.100 -0.111 0.000 0.920 352 R CB -0.488 29.758 30.300 -0.090 0.000 1.062 352 R HN 0.309 nan 8.270 nan 0.000 0.469 353 F N 6.558 126.584 119.950 0.128 0.000 2.408 353 F HA 0.416 4.943 4.527 0.000 0.000 0.344 353 F C -1.439 174.470 175.800 0.181 0.000 1.112 353 F CA -2.279 55.882 58.000 0.267 0.000 1.096 353 F CB 1.266 40.419 39.000 0.256 0.000 1.129 353 F HN 0.534 nan 8.300 nan 0.000 0.486 354 P HA 0.106 nan 4.420 nan 0.000 0.274 354 P C -0.885 176.547 177.300 0.220 0.000 1.237 354 P CA -0.228 63.008 63.100 0.227 0.000 0.793 354 P CB 0.600 32.418 31.700 0.196 0.000 0.977 355 D N -0.918 119.576 120.400 0.156 0.000 2.904 355 D HA -0.111 4.529 4.640 0.000 0.000 0.231 355 D C -0.574 175.804 176.300 0.130 0.000 1.185 355 D CA 1.169 55.245 54.000 0.126 0.000 0.783 355 D CB -2.185 38.679 40.800 0.108 0.000 0.961 355 D HN 0.442 nan 8.370 nan 0.000 0.409 356 T N -1.014 113.617 114.554 0.128 0.000 2.841 356 T HA 0.463 4.814 4.350 0.000 0.000 0.285 356 T C 0.121 174.879 174.700 0.095 0.000 0.991 356 T CA -1.210 60.957 62.100 0.111 0.000 0.966 356 T CB 2.539 71.475 68.868 0.114 0.000 0.962 356 T HN 0.223 nan 8.240 nan 0.000 0.438 357 D N 2.377 122.834 120.400 0.095 0.000 2.398 357 D HA 0.231 4.872 4.640 0.000 0.000 0.247 357 D C 1.435 177.797 176.300 0.104 0.000 1.227 357 D CA -0.571 53.487 54.000 0.097 0.000 0.980 357 D CB 1.079 41.940 40.800 0.101 0.000 1.106 357 D HN 0.502 nan 8.370 nan 0.000 0.493 358 A N 0.677 123.560 122.820 0.105 0.000 1.972 358 A HA -0.146 4.174 4.320 0.000 0.000 0.219 358 A C 1.992 179.649 177.584 0.123 0.000 1.169 358 A CA 1.069 53.165 52.037 0.098 0.000 0.635 358 A CB -0.997 18.057 19.000 0.089 0.000 0.810 358 A HN 0.637 nan 8.150 nan 0.000 0.446 359 F N 2.019 121.984 119.950 0.026 0.000 2.051 359 F HA -0.240 4.287 4.527 0.000 0.000 0.296 359 F C 2.776 178.591 175.800 0.025 0.000 1.122 359 F CA 2.378 60.393 58.000 0.025 0.000 1.201 359 F CB -0.363 38.650 39.000 0.022 0.000 0.978 359 F HN 0.316 nan 8.300 nan 0.000 0.472 360 S N -0.091 115.648 115.700 0.065 0.000 2.420 360 S HA -0.290 4.180 4.470 0.000 0.000 0.237 360 S C 1.767 176.315 174.600 -0.086 0.000 1.023 360 S CA 1.554 59.730 58.200 -0.040 0.000 0.991 360 S CB -0.851 62.383 63.200 0.057 0.000 0.792 360 S HN 0.663 nan 8.310 nan 0.000 0.488 361 Q N 0.165 119.943 119.800 -0.037 0.000 2.096 361 Q HA 0.114 4.454 4.340 0.000 0.000 0.197 361 Q C 2.423 178.388 176.000 -0.058 0.000 0.964 361 Q CA 0.553 56.344 55.803 -0.020 0.000 0.838 361 Q CB -0.116 28.633 28.738 0.020 0.000 0.906 361 Q HN 0.339 nan 8.270 nan 0.000 0.444 362 R N 0.730 121.170 120.500 -0.100 0.000 2.092 362 R HA -0.040 4.300 4.340 0.000 0.000 0.231 362 R C 2.110 178.300 176.300 -0.184 0.000 1.119 362 R CA 0.899 56.927 56.100 -0.120 0.000 0.970 362 R CB -0.382 29.846 30.300 -0.120 0.000 0.864 362 R HN 0.293 nan 8.270 nan 0.000 0.440 363 I N 0.773 121.149 120.570 -0.323 0.000 2.315 363 I HA -0.220 3.950 4.170 0.000 0.000 0.248 363 I C 2.466 178.499 176.117 -0.140 0.000 1.117 363 I CA 0.971 62.091 61.300 -0.300 0.000 1.404 363 I CB -0.985 36.733 38.000 -0.469 0.000 1.071 363 I HN 0.278 nan 8.210 nan 0.000 0.419 364 Q N 0.936 120.664 119.800 -0.121 0.000 2.014 364 Q HA -0.306 4.034 4.340 0.000 0.000 0.207 364 Q C 2.314 178.268 176.000 -0.076 0.000 0.993 364 Q CA 2.348 58.094 55.803 -0.095 0.000 0.850 364 Q CB -0.125 28.575 28.738 -0.064 0.000 0.916 364 Q HN 0.500 nan 8.270 nan 0.000 0.417 365 Q N -0.747 119.026 119.800 -0.044 0.000 2.077 365 Q HA -0.183 4.157 4.340 0.000 0.000 0.206 365 Q C 1.901 177.897 176.000 -0.007 0.000 0.989 365 Q CA 2.246 58.046 55.803 -0.005 0.000 0.853 365 Q CB -0.093 28.675 28.738 0.050 0.000 0.907 365 Q HN 0.383 nan 8.270 nan 0.000 0.418 366 T N 1.117 115.669 114.554 -0.003 0.000 2.759 366 T HA -0.158 4.192 4.350 0.000 0.000 0.269 366 T C 1.409 176.178 174.700 0.115 0.000 1.042 366 T CA 1.337 63.462 62.100 0.043 0.000 1.140 366 T CB -0.164 68.707 68.868 0.005 0.000 0.864 366 T HN 0.365 nan 8.240 nan 0.000 0.455 367 E N 0.952 121.221 120.200 0.115 0.000 2.023 367 E HA -0.105 4.245 4.350 0.000 0.000 0.196 367 E C 2.357 179.127 176.600 0.283 0.000 1.003 367 E CA 0.996 57.585 56.400 0.315 0.000 0.809 367 E CB -0.531 29.297 29.700 0.213 0.000 0.755 367 E HN 0.438 nan 8.360 nan 0.000 0.449 368 L N 1.066 122.249 121.223 -0.068 0.000 1.990 368 L HA -0.237 4.103 4.340 0.000 0.000 0.213 368 L C 2.419 179.072 176.870 -0.362 0.000 1.072 368 L CA 1.527 56.112 54.840 -0.426 0.000 0.755 368 L CB -0.385 41.071 42.059 -1.006 0.000 0.889 368 L HN 0.152 nan 8.230 nan 0.000 0.432 369 E N -1.511 118.576 120.200 -0.188 0.000 2.274 369 E HA -0.229 4.121 4.350 0.000 0.000 0.194 369 E C 1.774 178.427 176.600 0.089 0.000 0.996 369 E CA 0.984 57.422 56.400 0.062 0.000 0.840 369 E CB -0.013 29.789 29.700 0.170 0.000 0.772 369 E HN 0.549 nan 8.360 nan 0.000 0.491 370 Y N -0.117 120.200 120.300 0.029 0.000 2.177 370 Y HA -0.197 4.353 4.550 0.000 0.000 0.291 370 Y C 1.742 177.608 175.900 -0.056 0.000 1.117 370 Y CA 1.310 59.389 58.100 -0.036 0.000 1.114 370 Y CB -0.283 38.104 38.460 -0.122 0.000 1.017 370 Y HN -0.094 nan 8.280 nan 0.000 0.505 371 Y N 0.321 120.570 120.300 -0.085 0.000 2.333 371 Y HA -0.135 4.415 4.550 0.000 0.000 0.290 371 Y C 1.686 177.514 175.900 -0.120 0.000 1.144 371 Y CA 1.326 59.353 58.100 -0.123 0.000 1.228 371 Y CB -0.156 38.410 38.460 0.175 0.000 0.985 371 Y HN 0.157 nan 8.280 nan 0.000 0.542 372 L N -1.419 119.835 121.223 0.053 0.000 2.628 372 L HA 0.237 4.577 4.340 0.000 0.000 0.229 372 L C 2.005 178.891 176.870 0.026 0.000 1.137 372 L CA 0.462 55.342 54.840 0.067 0.000 0.909 372 L CB 0.104 42.235 42.059 0.121 0.000 1.137 372 L HN 0.163 nan 8.230 nan 0.000 0.470 373 G N -1.298 107.459 108.800 -0.072 0.000 2.747 373 G HA2 -0.011 3.949 3.960 0.000 0.000 0.202 373 G HA3 -0.011 3.949 3.960 0.000 0.000 0.202 373 G C 0.536 175.345 174.900 -0.151 0.000 1.090 373 G CA 0.440 45.492 45.100 -0.079 0.000 0.779 373 G HN 0.264 nan 8.290 nan 0.000 0.535 374 S N 0.093 115.602 115.700 -0.318 0.000 2.451 374 S HA 0.362 4.832 4.470 0.000 0.000 0.301 374 S C 0.811 175.295 174.600 -0.193 0.000 1.116 374 S CA -0.316 57.708 58.200 -0.294 0.000 1.093 374 S CB 2.091 64.987 63.200 -0.507 0.000 1.017 374 S HN 0.145 nan 8.310 nan 0.000 0.482 375 E N 2.913 123.053 120.200 -0.100 0.000 2.130 375 E HA -0.189 4.161 4.350 0.000 0.000 0.196 375 E C 2.132 178.706 176.600 -0.044 0.000 0.998 375 E CA 1.638 58.007 56.400 -0.052 0.000 0.806 375 E CB -0.404 29.279 29.700 -0.028 0.000 0.738 375 E HN 0.865 nan 8.360 nan 0.000 0.459 376 A N 0.945 123.732 122.820 -0.054 0.000 1.897 376 A HA -0.020 4.300 4.320 0.000 0.000 0.215 376 A C 2.451 180.019 177.584 -0.026 0.000 1.181 376 A CA 1.620 53.643 52.037 -0.022 0.000 0.620 376 A CB -0.903 18.098 19.000 0.002 0.000 0.821 376 A HN 0.333 nan 8.150 nan 0.000 0.443 377 G N 0.182 108.904 108.800 -0.129 0.000 2.480 377 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 377 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 377 G C 1.563 176.496 174.900 0.054 0.000 1.200 377 G CA 1.094 46.104 45.100 -0.150 0.000 0.782 377 G HN 0.401 nan 8.290 nan 0.000 0.554 378 L N 0.806 122.026 121.223 -0.005 0.000 1.997 378 L HA -0.224 4.116 4.340 0.000 0.000 0.216 378 L C 3.462 180.361 176.870 0.048 0.000 1.074 378 L CA 1.430 56.295 54.840 0.042 0.000 0.763 378 L CB -0.648 41.418 42.059 0.012 0.000 0.890 378 L HN 0.345 nan 8.230 nan 0.000 0.434 379 A N 0.031 122.866 122.820 0.025 0.000 2.032 379 A HA -0.253 4.067 4.320 0.000 0.000 0.221 379 A C 2.337 179.931 177.584 0.017 0.000 1.165 379 A CA 2.423 54.471 52.037 0.019 0.000 0.645 379 A CB -0.936 18.070 19.000 0.010 0.000 0.807 379 A HN 0.626 nan 8.150 nan 0.000 0.453 380 T N -1.630 112.943 114.554 0.032 0.000 2.857 380 T HA -0.002 4.348 4.350 0.000 0.000 0.266 380 T C 1.806 176.483 174.700 -0.038 0.000 1.048 380 T CA 1.237 63.337 62.100 -0.001 0.000 1.139 380 T CB -0.508 68.373 68.868 0.020 0.000 0.874 380 T HN 0.374 nan 8.240 nan 0.000 0.455 381 I N 1.923 122.515 120.570 0.037 0.000 2.226 381 I HA -0.094 4.077 4.170 0.000 0.000 0.245 381 I C 3.164 179.324 176.117 0.072 0.000 1.100 381 I CA 1.167 62.550 61.300 0.138 0.000 1.374 381 I CB -0.539 37.598 38.000 0.229 0.000 1.057 381 I HN 0.321 nan 8.210 nan 0.000 0.413 382 A N 1.245 124.094 122.820 0.049 0.000 1.898 382 A HA -0.231 4.090 4.320 0.000 0.000 0.216 382 A C 2.255 179.840 177.584 0.002 0.000 1.181 382 A CA 1.837 53.903 52.037 0.049 0.000 0.620 382 A CB -0.696 18.327 19.000 0.039 0.000 0.819 382 A HN 0.630 nan 8.150 nan 0.000 0.442 383 E N -0.721 119.452 120.200 -0.045 0.000 2.208 383 E HA -0.135 4.215 4.350 0.000 0.000 0.193 383 E C 1.441 177.957 176.600 -0.141 0.000 0.988 383 E CA 1.106 57.468 56.400 -0.064 0.000 0.828 383 E CB -0.290 29.379 29.700 -0.052 0.000 0.763 383 E HN 0.568 nan 8.360 nan 0.000 0.478 384 N N -0.064 118.463 118.700 -0.289 0.000 2.278 384 N HA -0.089 4.651 4.740 0.000 0.000 0.181 384 N C 1.601 176.720 175.510 -0.651 0.000 1.023 384 N CA 0.744 53.432 53.050 -0.603 0.000 0.862 384 N CB -0.299 37.511 38.487 -1.128 0.000 1.003 384 N HN 0.182 nan 8.380 nan 0.000 0.431 385 Y N 2.497 122.455 120.300 -0.569 0.000 2.165 385 Y HA -0.211 4.339 4.550 0.000 0.000 0.286 385 Y C 2.354 178.239 175.900 -0.025 0.000 1.155 385 Y CA 1.539 59.551 58.100 -0.147 0.000 1.164 385 Y CB -0.155 38.365 38.460 0.101 0.000 0.978 385 Y HN -0.081 nan 8.280 nan 0.000 0.513 386 V N -2.219 117.738 119.914 0.071 0.000 3.129 386 V HA 0.399 4.519 4.120 0.000 0.000 0.259 386 V C 0.823 176.909 176.094 -0.014 0.000 1.116 386 V CA 0.722 63.059 62.300 0.062 0.000 1.127 386 V CB -0.806 31.076 31.823 0.099 0.000 0.742 386 V HN 0.650 nan 8.190 nan 0.000 0.474 387 G N 0.213 108.973 108.800 -0.067 0.000 3.069 387 G HA2 0.037 3.997 3.960 0.000 0.000 0.686 387 G HA3 0.037 3.997 3.960 0.000 0.000 0.686 387 G C -1.121 173.769 174.900 -0.017 0.000 1.161 387 G CA -0.392 44.685 45.100 -0.038 0.000 0.804 387 G HN 0.402 nan 8.290 nan 0.000 0.608 388 L N 4.073 125.287 121.223 -0.015 0.000 2.452 388 L HA 0.496 4.836 4.340 0.000 0.000 0.267 388 L C -0.838 176.074 176.870 0.070 0.000 1.188 388 L CA -1.103 53.740 54.840 0.004 0.000 0.821 388 L CB 0.052 42.102 42.059 -0.014 0.000 1.102 388 L HN 0.563 nan 8.230 nan 0.000 0.470 389 P HA -0.045 nan 4.420 nan 0.000 0.268 389 P C -0.885 176.537 177.300 0.202 0.000 1.208 389 P CA 0.171 63.329 63.100 0.097 0.000 0.777 389 P CB 0.228 31.962 31.700 0.056 0.000 0.875 390 Y N -0.005 120.293 120.300 -0.003 0.000 2.326 390 Y HA 0.181 4.731 4.550 0.000 0.000 0.324 390 Y C 1.593 177.493 175.900 -0.000 0.000 1.291 390 Y CA -0.673 57.428 58.100 0.001 0.000 1.348 390 Y CB 1.194 39.662 38.460 0.012 0.000 1.294 390 Y HN 0.453 nan 8.280 nan 0.000 0.525 391 E N 0.000 120.286 120.200 0.144 0.000 2.725 391 E HA 0.000 4.350 4.350 0.000 0.000 0.291 391 E CA 0.000 56.444 56.400 0.073 0.000 0.976 391 E CB 0.000 29.715 29.700 0.025 0.000 0.812 391 E HN 0.000 nan 8.360 nan 0.000 0.440