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 1cj2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTQVAIIGA GPSGLLLGQL LHKAGIDNVI LERRTPDYVL GRIRAGVLEQ DATA SEQUENCE GMVDLLREAG VDRRMARDGL VHEGVEIAFA GQRRRIDLKR LSGGKTVTVY DATA SEQUENCE GQTEVTRDLM EAREASGATT 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 0.000 176.339 176.300 0.066 0.000 1.140 1 M CA 0.000 55.337 55.300 0.061 0.000 0.988 1 M CB 0.000 32.658 32.600 0.097 0.000 1.302 2 K N 1.035 121.468 120.400 0.054 0.000 2.507 2 K HA 0.763 5.083 4.320 0.000 0.000 0.251 2 K C -1.687 174.943 176.600 0.049 0.000 0.943 2 K CA -0.075 56.243 56.287 0.052 0.000 0.794 2 K CB 2.817 35.337 32.500 0.034 0.000 1.188 2 K HN 0.852 nan 8.250 nan 0.000 0.428 3 T N 1.318 115.906 114.554 0.057 0.000 2.858 3 T HA 0.266 4.616 4.350 0.000 0.000 0.285 3 T C 0.229 174.964 174.700 0.057 0.000 1.052 3 T CA -0.347 61.782 62.100 0.050 0.000 1.009 3 T CB 1.789 70.689 68.868 0.052 0.000 1.241 3 T HN 0.714 nan 8.240 nan 0.000 0.542 4 Q N -0.208 119.622 119.800 0.050 0.000 2.159 4 Q HA 0.285 4.625 4.340 0.000 0.000 0.194 4 Q C -0.121 175.993 176.000 0.189 0.000 0.968 4 Q CA 0.670 56.526 55.803 0.089 0.000 0.837 4 Q CB 0.412 29.107 28.738 -0.072 0.000 0.920 4 Q HN 0.350 nan 8.270 nan 0.000 0.485 5 V N 1.232 121.240 119.914 0.157 0.000 2.378 5 V HA 0.517 4.637 4.120 0.000 0.000 0.288 5 V C -0.767 175.395 176.094 0.114 0.000 1.016 5 V CA -0.753 61.665 62.300 0.195 0.000 0.840 5 V CB 1.283 33.233 31.823 0.210 0.000 0.994 5 V HN 0.220 nan 8.190 nan 0.000 0.431 6 A N 6.649 129.534 122.820 0.109 0.000 2.289 6 A HA 0.819 5.140 4.320 0.000 0.000 0.298 6 A C -0.483 177.124 177.584 0.040 0.000 1.208 6 A CA -0.327 51.743 52.037 0.054 0.000 0.845 6 A CB 0.209 19.241 19.000 0.055 0.000 1.125 6 A HN 0.795 nan 8.150 nan 0.000 0.517 7 I N 4.107 124.675 120.570 -0.004 0.000 2.362 7 I HA 0.254 4.424 4.170 0.000 0.000 0.289 7 I C -0.672 175.410 176.117 -0.059 0.000 0.994 7 I CA -0.573 60.718 61.300 -0.015 0.000 1.158 7 I CB 1.423 39.411 38.000 -0.020 0.000 1.315 7 I HN 0.421 nan 8.210 nan 0.000 0.451 8 I N 5.475 126.017 120.570 -0.048 0.000 2.315 8 I HA 0.546 4.716 4.170 0.000 0.000 0.291 8 I C 0.687 176.767 176.117 -0.063 0.000 1.006 8 I CA -0.225 61.032 61.300 -0.072 0.000 1.265 8 I CB 0.265 38.232 38.000 -0.056 0.000 1.387 8 I HN 0.807 nan 8.210 nan 0.000 0.475 9 G N 4.730 113.479 108.800 -0.085 0.000 3.067 9 G HA2 0.184 4.145 3.960 0.000 0.000 0.686 9 G HA3 0.184 4.145 3.960 0.000 0.000 0.686 9 G C -0.386 174.475 174.900 -0.065 0.000 1.119 9 G CA -0.359 44.705 45.100 -0.060 0.000 0.790 9 G HN 1.026 nan 8.290 nan 0.000 0.605 10 A N 1.566 124.354 122.820 -0.053 0.000 2.911 10 A HA 0.805 5.125 4.320 0.000 0.000 0.304 10 A C 1.217 178.824 177.584 0.038 0.000 1.144 10 A CA 1.066 53.082 52.037 -0.035 0.000 0.988 10 A CB -0.117 18.818 19.000 -0.108 0.000 1.141 10 A HN 2.148 nan 8.150 nan 0.000 0.552 11 G N 0.091 108.911 108.800 0.034 0.000 2.525 11 G HA2 0.485 4.445 3.960 0.000 0.000 0.287 11 G HA3 0.485 4.445 3.960 0.000 0.000 0.287 11 G C -0.790 174.133 174.900 0.039 0.000 1.350 11 G CA -1.016 44.113 45.100 0.050 0.000 1.039 11 G HN 0.086 nan 8.290 nan 0.000 0.513 12 P HA -0.168 nan 4.420 nan 0.000 0.216 12 P C 1.940 179.260 177.300 0.033 0.000 1.154 12 P CA 1.862 64.984 63.100 0.037 0.000 0.865 12 P CB 0.026 31.750 31.700 0.039 0.000 0.789 13 S N 0.169 115.888 115.700 0.033 0.000 2.351 13 S HA -0.118 4.352 4.470 0.000 0.000 0.220 13 S C 2.374 176.987 174.600 0.021 0.000 1.035 13 S CA 1.774 59.994 58.200 0.033 0.000 1.031 13 S CB -1.529 61.691 63.200 0.032 0.000 0.928 13 S HN 0.350 nan 8.310 nan 0.000 0.433 14 G N 1.627 110.433 108.800 0.010 0.000 2.446 14 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 14 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 14 G C 1.381 176.275 174.900 -0.009 0.000 1.168 14 G CA 0.859 45.956 45.100 -0.005 0.000 0.771 14 G HN 0.423 nan 8.290 nan 0.000 0.551 15 L N -0.406 120.815 121.223 -0.002 0.000 2.042 15 L HA -0.060 4.280 4.340 0.000 0.000 0.210 15 L C 2.707 179.574 176.870 -0.006 0.000 1.076 15 L CA 0.577 55.416 54.840 -0.001 0.000 0.749 15 L CB -0.458 41.613 42.059 0.020 0.000 0.893 15 L HN 0.217 nan 8.230 nan 0.000 0.432 16 L N -0.280 120.944 121.223 0.002 0.000 2.046 16 L HA -0.190 4.150 4.340 0.000 0.000 0.208 16 L C 2.264 179.111 176.870 -0.039 0.000 1.077 16 L CA 1.641 56.475 54.840 -0.009 0.000 0.747 16 L CB -0.578 41.490 42.059 0.014 0.000 0.896 16 L HN 0.144 nan 8.230 nan 0.000 0.432 17 L N -0.430 120.781 121.223 -0.019 0.000 2.093 17 L HA 0.073 4.413 4.340 0.000 0.000 0.208 17 L C 2.275 179.131 176.870 -0.024 0.000 1.085 17 L CA 1.889 56.717 54.840 -0.020 0.000 0.755 17 L CB -1.269 40.800 42.059 0.017 0.000 0.904 17 L HN 0.277 nan 8.230 nan 0.000 0.435 18 G N -1.288 107.502 108.800 -0.017 0.000 2.418 18 G HA2 -0.328 3.632 3.960 0.000 0.000 0.217 18 G HA3 -0.328 3.632 3.960 0.000 0.000 0.217 18 G C 1.515 176.412 174.900 -0.005 0.000 1.158 18 G CA 0.820 45.914 45.100 -0.010 0.000 0.771 18 G HN 0.438 nan 8.290 nan 0.000 0.545 19 Q N -0.049 119.732 119.800 -0.031 0.000 2.123 19 Q HA 0.156 4.496 4.340 0.000 0.000 0.199 19 Q C 2.547 178.505 176.000 -0.069 0.000 0.966 19 Q CA 0.827 56.614 55.803 -0.027 0.000 0.845 19 Q CB -0.360 28.358 28.738 -0.034 0.000 0.907 19 Q HN 0.502 nan 8.270 nan 0.000 0.439 20 L N -0.565 120.544 121.223 -0.189 0.000 2.017 20 L HA -0.188 4.152 4.340 0.000 0.000 0.208 20 L C 2.247 178.910 176.870 -0.344 0.000 1.073 20 L CA 1.035 55.593 54.840 -0.470 0.000 0.745 20 L CB -0.475 41.061 42.059 -0.872 0.000 0.894 20 L HN 0.272 nan 8.230 nan 0.000 0.432 21 L N -1.145 120.008 121.223 -0.117 0.000 1.994 21 L HA -0.283 4.057 4.340 0.000 0.000 0.208 21 L C 2.678 179.597 176.870 0.081 0.000 1.071 21 L CA 1.468 56.359 54.840 0.086 0.000 0.745 21 L CB -0.761 41.363 42.059 0.108 0.000 0.892 21 L HN 0.312 nan 8.230 nan 0.000 0.431 22 H N 0.585 119.642 119.070 -0.021 0.000 2.353 22 H HA -0.192 4.364 4.556 0.000 0.000 0.298 22 H C 2.217 177.540 175.328 -0.008 0.000 1.103 22 H CA 1.809 57.846 56.048 -0.017 0.000 1.293 22 H CB 0.119 29.869 29.762 -0.021 0.000 1.372 22 H HN 0.098 nan 8.280 nan 0.000 0.501 23 K N -0.564 119.868 120.400 0.053 0.000 2.209 23 K HA -0.032 4.288 4.320 0.000 0.000 0.204 23 K C 1.752 178.351 176.600 -0.002 0.000 1.048 23 K CA 0.874 57.164 56.287 0.006 0.000 0.940 23 K CB 0.088 32.596 32.500 0.013 0.000 0.729 23 K HN 0.372 nan 8.250 nan 0.000 0.451 24 A N -0.014 122.833 122.820 0.045 0.000 2.307 24 A HA 0.269 4.589 4.320 0.000 0.000 0.218 24 A C 1.184 178.774 177.584 0.010 0.000 1.228 24 A CA 0.630 52.719 52.037 0.087 0.000 0.857 24 A CB 0.007 19.160 19.000 0.256 0.000 0.897 24 A HN 0.372 nan 8.150 nan 0.000 0.495 25 G N -0.807 107.949 108.800 -0.074 0.000 2.157 25 G HA2 -0.211 3.749 3.960 0.000 0.000 0.248 25 G HA3 -0.211 3.749 3.960 0.000 0.000 0.248 25 G C 0.029 174.849 174.900 -0.134 0.000 0.979 25 G CA 0.234 45.261 45.100 -0.122 0.000 0.650 25 G HN 0.460 nan 8.290 nan 0.000 0.529 26 I N 2.267 122.772 120.570 -0.109 0.000 2.297 26 I HA 0.267 4.437 4.170 0.000 0.000 0.291 26 I C -0.224 175.839 176.117 -0.091 0.000 1.033 26 I CA -0.859 60.335 61.300 -0.177 0.000 1.253 26 I CB 0.871 38.771 38.000 -0.168 0.000 1.396 26 I HN -0.027 nan 8.210 nan 0.000 0.476 27 D N 6.130 126.470 120.400 -0.100 0.000 2.414 27 D HA 0.137 4.778 4.640 0.000 0.000 0.242 27 D C -0.423 175.890 176.300 0.022 0.000 1.129 27 D CA 0.414 54.413 54.000 -0.002 0.000 0.885 27 D CB 0.837 41.632 40.800 -0.008 0.000 1.198 27 D HN 0.646 nan 8.370 nan 0.000 0.437 28 N N -1.192 117.545 118.700 0.062 0.000 2.367 28 N HA 0.478 5.218 4.740 0.000 0.000 0.278 28 N C -1.649 173.872 175.510 0.019 0.000 1.117 28 N CA -0.903 52.175 53.050 0.046 0.000 0.867 28 N CB 1.355 39.872 38.487 0.051 0.000 1.649 28 N HN 0.028 nan 8.380 nan 0.000 0.479 29 V N 1.479 121.393 119.914 -0.000 0.000 2.581 29 V HA 0.541 4.661 4.120 0.000 0.000 0.303 29 V C -0.221 175.824 176.094 -0.082 0.000 1.041 29 V CA -0.701 61.574 62.300 -0.042 0.000 0.907 29 V CB 1.433 33.233 31.823 -0.038 0.000 0.994 29 V HN 0.684 nan 8.190 nan 0.000 0.442 30 I N 4.805 125.294 120.570 -0.135 0.000 2.406 30 I HA 0.401 4.571 4.170 0.000 0.000 0.290 30 I C -1.278 174.676 176.117 -0.272 0.000 0.999 30 I CA -0.703 60.491 61.300 -0.177 0.000 1.124 30 I CB 1.844 39.736 38.000 -0.179 0.000 1.289 30 I HN 0.265 nan 8.210 nan 0.000 0.441 31 L N 5.859 126.915 121.223 -0.278 0.000 2.313 31 L HA 0.492 4.833 4.340 0.000 0.000 0.283 31 L C -0.263 176.441 176.870 -0.278 0.000 1.013 31 L CA -0.530 54.100 54.840 -0.351 0.000 0.816 31 L CB 1.237 43.051 42.059 -0.408 0.000 1.236 31 L HN 0.499 nan 8.230 nan 0.000 0.419 32 E N 2.157 122.183 120.200 -0.291 0.000 2.246 32 E HA 0.356 4.707 4.350 0.000 0.000 0.266 32 E C 0.595 177.142 176.600 -0.089 0.000 0.880 32 E CA -0.484 55.798 56.400 -0.196 0.000 0.762 32 E CB 1.440 30.960 29.700 -0.300 0.000 1.180 32 E HN 0.439 nan 8.360 nan 0.000 0.416 33 R N 2.849 123.317 120.500 -0.053 0.000 2.096 33 R HA 0.017 4.357 4.340 0.000 0.000 0.235 33 R C 0.265 176.555 176.300 -0.016 0.000 1.127 33 R CA 1.083 57.163 56.100 -0.034 0.000 0.968 33 R CB 0.222 30.493 30.300 -0.048 0.000 0.861 33 R HN 0.368 nan 8.270 nan 0.000 0.440 34 R N -0.220 120.282 120.500 0.002 0.000 2.602 34 R HA 0.205 4.545 4.340 0.000 0.000 0.237 34 R C -0.435 175.955 176.300 0.150 0.000 1.219 34 R CA -0.054 56.051 56.100 0.008 0.000 1.121 34 R CB 0.959 31.228 30.300 -0.051 0.000 1.408 34 R HN 0.118 nan 8.270 nan 0.000 0.559 35 T N -1.716 112.906 114.554 0.114 0.000 2.918 35 T HA 0.282 4.632 4.350 0.000 0.000 0.283 35 T C -1.982 172.729 174.700 0.018 0.000 1.001 35 T CA -1.738 60.408 62.100 0.078 0.000 1.041 35 T CB 1.346 70.237 68.868 0.037 0.000 1.028 35 T HN 0.262 nan 8.240 nan 0.000 0.511 36 P HA -0.101 nan 4.420 nan 0.000 0.219 36 P C 1.086 178.323 177.300 -0.104 0.000 1.146 36 P CA 0.970 63.832 63.100 -0.396 0.000 0.808 36 P CB 0.042 31.346 31.700 -0.660 0.000 0.779 37 D N -1.557 118.808 120.400 -0.058 0.000 2.097 37 D HA -0.210 4.430 4.640 0.000 0.000 0.195 37 D C 1.909 178.242 176.300 0.054 0.000 0.989 37 D CA 1.285 55.282 54.000 -0.004 0.000 0.827 37 D CB -0.752 40.053 40.800 0.009 0.000 0.966 37 D HN 0.237 nan 8.370 nan 0.000 0.456 38 Y N 1.913 122.204 120.300 -0.015 0.000 2.242 38 Y HA -0.192 4.358 4.550 0.000 0.000 0.291 38 Y C 2.402 178.311 175.900 0.015 0.000 1.137 38 Y CA 0.846 58.949 58.100 0.005 0.000 1.181 38 Y CB -0.130 38.341 38.460 0.018 0.000 0.989 38 Y HN -0.241 nan 8.280 nan 0.000 0.527 39 V N -0.554 119.498 119.914 0.230 0.000 2.343 39 V HA -0.275 3.845 4.120 0.000 0.000 0.247 39 V C 2.084 178.215 176.094 0.061 0.000 1.051 39 V CA 1.322 63.720 62.300 0.164 0.000 1.036 39 V CB -0.674 31.255 31.823 0.177 0.000 0.654 39 V HN 0.296 nan 8.190 nan 0.000 0.451 40 L N 1.048 122.286 121.223 0.025 0.000 2.465 40 L HA 0.093 4.433 4.340 0.000 0.000 0.224 40 L C 2.233 179.073 176.870 -0.050 0.000 1.145 40 L CA 1.745 56.575 54.840 -0.016 0.000 0.834 40 L CB -1.348 40.695 42.059 -0.026 0.000 0.944 40 L HN 0.347 nan 8.230 nan 0.000 0.451 41 G N -1.210 107.539 108.800 -0.085 0.000 2.603 41 G HA2 -0.090 3.870 3.960 0.000 0.000 0.214 41 G HA3 -0.090 3.870 3.960 0.000 0.000 0.214 41 G C 0.904 175.720 174.900 -0.139 0.000 1.140 41 G CA -0.378 44.637 45.100 -0.142 0.000 0.800 41 G HN 0.243 nan 8.290 nan 0.000 0.533 42 R N 1.016 121.453 120.500 -0.105 0.000 2.399 42 R HA 0.133 4.473 4.340 0.000 0.000 0.324 42 R C 0.961 177.239 176.300 -0.036 0.000 1.030 42 R CA -0.552 55.512 56.100 -0.061 0.000 0.984 42 R CB 0.723 31.021 30.300 -0.004 0.000 0.961 42 R HN 0.076 nan 8.270 nan 0.000 0.433 43 I N 2.629 123.179 120.570 -0.033 0.000 2.163 43 I HA -0.217 3.953 4.170 0.000 0.000 0.240 43 I C 1.685 177.810 176.117 0.013 0.000 1.081 43 I CA 1.176 62.463 61.300 -0.022 0.000 1.353 43 I CB -0.786 37.196 38.000 -0.031 0.000 1.054 43 I HN 0.718 nan 8.210 nan 0.000 0.407 44 R N -0.163 120.369 120.500 0.053 0.000 3.559 44 R HA -0.266 4.074 4.340 0.000 0.000 0.569 44 R C 0.788 177.152 176.300 0.107 0.000 0.241 44 R CA 1.397 57.548 56.100 0.085 0.000 1.762 44 R CB -1.808 28.523 30.300 0.053 0.000 0.881 44 R HN 0.458 nan 8.270 nan 0.000 0.615 45 A N 0.186 123.050 122.820 0.074 0.000 2.555 45 A HA 0.326 4.646 4.320 0.000 0.000 0.233 45 A C 1.216 178.839 177.584 0.065 0.000 1.060 45 A CA 0.828 52.911 52.037 0.077 0.000 0.759 45 A CB 0.181 19.213 19.000 0.053 0.000 0.995 45 A HN 0.716 nan 8.150 nan 0.000 0.506 46 G N 0.247 109.101 108.800 0.090 0.000 2.709 46 G HA2 0.382 4.342 3.960 0.000 0.000 0.197 46 G HA3 0.382 4.342 3.960 0.000 0.000 0.197 46 G C -0.065 174.873 174.900 0.064 0.000 1.111 46 G CA 0.416 45.555 45.100 0.065 0.000 0.716 46 G HN 0.722 nan 8.290 nan 0.000 0.754 47 V N 2.646 122.615 119.914 0.091 0.000 2.394 47 V HA 0.534 4.654 4.120 0.000 0.000 0.282 47 V C -0.389 175.742 176.094 0.061 0.000 1.031 47 V CA -0.433 61.917 62.300 0.084 0.000 0.881 47 V CB 1.345 33.254 31.823 0.144 0.000 0.982 47 V HN 0.144 nan 8.190 nan 0.000 0.451 48 L N 4.407 125.666 121.223 0.060 0.000 2.346 48 L HA 0.609 4.949 4.340 0.000 0.000 0.274 48 L C 0.177 177.075 176.870 0.046 0.000 1.007 48 L CA -0.683 54.193 54.840 0.060 0.000 0.818 48 L CB 2.126 44.235 42.059 0.084 0.000 1.284 48 L HN 0.587 nan 8.230 nan 0.000 0.424 49 E N 0.714 120.939 120.200 0.041 0.000 2.345 49 E HA 0.037 4.387 4.350 0.000 0.000 0.259 49 E C 0.025 176.641 176.600 0.026 0.000 1.117 49 E CA -0.428 55.991 56.400 0.032 0.000 0.913 49 E CB 1.150 30.876 29.700 0.044 0.000 1.057 49 E HN 0.415 nan 8.360 nan 0.000 0.432 50 Q N 1.116 120.919 119.800 0.005 0.000 2.364 50 Q HA -0.075 4.265 4.340 0.000 0.000 0.207 50 Q C 1.637 177.592 176.000 -0.074 0.000 0.970 50 Q CA 1.764 57.554 55.803 -0.023 0.000 0.888 50 Q CB -0.340 28.382 28.738 -0.027 0.000 0.951 50 Q HN 0.769 nan 8.270 nan 0.000 0.469 51 G N 0.268 109.005 108.800 -0.106 0.000 2.404 51 G HA2 -0.257 3.703 3.960 0.000 0.000 0.215 51 G HA3 -0.257 3.703 3.960 0.000 0.000 0.215 51 G C 1.415 176.265 174.900 -0.083 0.000 1.174 51 G CA 0.753 45.679 45.100 -0.290 0.000 0.780 51 G HN 0.455 nan 8.290 nan 0.000 0.537 52 M N 0.340 119.976 119.600 0.061 0.000 2.254 52 M HA 0.023 4.503 4.480 0.000 0.000 0.265 52 M C 2.452 178.781 176.300 0.049 0.000 1.066 52 M CA 0.864 56.221 55.300 0.094 0.000 1.123 52 M CB 0.019 32.686 32.600 0.112 0.000 1.388 52 M HN 0.074 nan 8.290 nan 0.000 0.425 53 V N 0.827 120.756 119.914 0.025 0.000 2.392 53 V HA -0.299 3.822 4.120 0.000 0.000 0.249 53 V C 1.733 177.824 176.094 -0.005 0.000 1.059 53 V CA 2.013 64.320 62.300 0.012 0.000 1.051 53 V CB -0.869 30.955 31.823 0.000 0.000 0.658 53 V HN 0.483 nan 8.190 nan 0.000 0.455 54 D N -0.443 119.942 120.400 -0.025 0.000 2.149 54 D HA -0.080 4.560 4.640 0.000 0.000 0.201 54 D C 1.927 178.221 176.300 -0.010 0.000 0.972 54 D CA 0.799 54.779 54.000 -0.032 0.000 0.835 54 D CB -0.074 40.684 40.800 -0.070 0.000 0.966 54 D HN 0.334 nan 8.370 nan 0.000 0.476 55 L N 0.634 121.861 121.223 0.008 0.000 2.201 55 L HA -0.015 4.325 4.340 0.000 0.000 0.212 55 L C 2.075 178.957 176.870 0.020 0.000 1.105 55 L CA 1.005 55.867 54.840 0.037 0.000 0.775 55 L CB -0.299 41.814 42.059 0.091 0.000 0.913 55 L HN -0.024 nan 8.230 nan 0.000 0.440 56 L N -1.168 120.068 121.223 0.023 0.000 2.109 56 L HA -0.144 4.196 4.340 0.000 0.000 0.207 56 L C 2.703 179.576 176.870 0.007 0.000 1.086 56 L CA 1.025 55.877 54.840 0.020 0.000 0.760 56 L CB -0.352 41.728 42.059 0.036 0.000 0.910 56 L HN 0.239 nan 8.230 nan 0.000 0.437 57 R N 0.266 120.767 120.500 0.002 0.000 2.075 57 R HA -0.204 4.136 4.340 0.000 0.000 0.232 57 R C 2.234 178.534 176.300 0.001 0.000 1.126 57 R CA 1.530 57.628 56.100 -0.003 0.000 0.963 57 R CB -0.088 30.208 30.300 -0.007 0.000 0.858 57 R HN 0.299 nan 8.270 nan 0.000 0.435 58 E N -0.377 119.825 120.200 0.004 0.000 2.153 58 E HA -0.167 4.183 4.350 0.000 0.000 0.194 58 E C 1.114 177.706 176.600 -0.012 0.000 0.988 58 E CA 1.171 57.578 56.400 0.010 0.000 0.811 58 E CB -0.000 29.717 29.700 0.030 0.000 0.746 58 E HN 0.479 nan 8.360 nan 0.000 0.466 59 A N -0.117 122.686 122.820 -0.028 0.000 2.251 59 A HA 0.275 4.595 4.320 0.000 0.000 0.209 59 A C 1.510 179.085 177.584 -0.015 0.000 1.187 59 A CA 0.749 52.758 52.037 -0.047 0.000 0.823 59 A CB -0.239 18.724 19.000 -0.061 0.000 0.846 59 A HN 0.391 nan 8.150 nan 0.000 0.486 60 G N -0.717 108.081 108.800 -0.004 0.000 2.198 60 G HA2 -0.182 3.778 3.960 0.000 0.000 0.260 60 G HA3 -0.182 3.778 3.960 0.000 0.000 0.260 60 G C 0.353 175.257 174.900 0.008 0.000 1.025 60 G CA 0.575 45.678 45.100 0.004 0.000 0.769 60 G HN 1.630 nan 8.290 nan 0.000 0.507 61 V N -2.150 117.770 119.914 0.010 0.000 2.446 61 V HA 0.610 4.730 4.120 0.000 0.000 0.257 61 V C 0.452 176.558 176.094 0.020 0.000 1.036 61 V CA 0.144 62.456 62.300 0.020 0.000 1.196 61 V CB 0.803 32.644 31.823 0.030 0.000 1.446 61 V HN 0.332 nan 8.190 nan 0.000 0.558 62 D N 0.327 120.727 120.400 0.000 0.000 2.520 62 D HA 0.030 4.670 4.640 0.000 0.000 0.223 62 D C 1.521 177.791 176.300 -0.050 0.000 1.186 62 D CA -0.310 53.674 54.000 -0.027 0.000 0.821 62 D CB 0.311 41.094 40.800 -0.029 0.000 1.072 62 D HN 0.378 nan 8.370 nan 0.000 0.518 63 R N 1.357 121.841 120.500 -0.027 0.000 2.097 63 R HA -0.099 4.241 4.340 0.000 0.000 0.236 63 R C 2.238 178.507 176.300 -0.052 0.000 1.135 63 R CA 1.541 57.623 56.100 -0.029 0.000 0.934 63 R CB -0.032 30.263 30.300 -0.008 0.000 0.846 63 R HN 0.034 nan 8.270 nan 0.000 0.431 64 R N -0.085 120.392 120.500 -0.040 0.000 2.120 64 R HA -0.121 4.219 4.340 0.000 0.000 0.234 64 R C 2.415 178.579 176.300 -0.227 0.000 1.123 64 R CA 1.761 57.833 56.100 -0.047 0.000 0.975 64 R CB -0.162 30.175 30.300 0.062 0.000 0.866 64 R HN 0.355 nan 8.270 nan 0.000 0.446 65 M N -0.439 118.940 119.600 -0.368 0.000 2.099 65 M HA -0.073 4.408 4.480 0.000 0.000 0.262 65 M C 1.965 177.998 176.300 -0.445 0.000 1.067 65 M CA 1.941 56.767 55.300 -0.790 0.000 1.124 65 M CB -0.023 32.252 32.600 -0.542 0.000 1.353 65 M HN 0.169 nan 8.290 nan 0.000 0.410 66 A N 0.154 122.834 122.820 -0.233 0.000 2.178 66 A HA -0.158 4.162 4.320 0.000 0.000 0.218 66 A C 2.159 179.677 177.584 -0.110 0.000 1.157 66 A CA 1.536 53.490 52.037 -0.138 0.000 0.689 66 A CB -0.680 18.269 19.000 -0.085 0.000 0.787 66 A HN 0.670 nan 8.150 nan 0.000 0.465 67 R N -1.119 119.307 120.500 -0.124 0.000 2.121 67 R HA 0.001 4.341 4.340 0.000 0.000 0.206 67 R C 0.695 176.957 176.300 -0.063 0.000 1.094 67 R CA 0.941 56.999 56.100 -0.070 0.000 1.055 67 R CB 0.136 30.410 30.300 -0.044 0.000 0.964 67 R HN 0.337 nan 8.270 nan 0.000 0.473 68 D N 0.039 120.378 120.400 -0.101 0.000 2.301 68 D HA 0.063 4.703 4.640 0.000 0.000 0.206 68 D C 0.567 176.852 176.300 -0.025 0.000 0.979 68 D CA 0.531 54.518 54.000 -0.022 0.000 0.874 68 D CB -0.071 40.791 40.800 0.103 0.000 0.968 68 D HN 0.276 nan 8.370 nan 0.000 0.510 69 G N 0.719 109.390 108.800 -0.215 0.000 2.441 69 G HA2 0.391 4.351 3.960 0.000 0.000 0.243 69 G HA3 0.391 4.351 3.960 0.000 0.000 0.243 69 G C -0.249 174.642 174.900 -0.015 0.000 1.281 69 G CA -0.338 44.690 45.100 -0.121 0.000 0.854 69 G HN 0.085 nan 8.290 nan 0.000 0.560 70 L N 2.085 123.329 121.223 0.034 0.000 2.272 70 L HA 0.301 4.641 4.340 0.000 0.000 0.289 70 L C 0.020 176.934 176.870 0.072 0.000 1.032 70 L CA -0.913 53.973 54.840 0.076 0.000 0.810 70 L CB 1.907 44.043 42.059 0.129 0.000 1.205 70 L HN 0.149 nan 8.230 nan 0.000 0.422 71 V N 3.538 123.531 119.914 0.131 0.000 2.389 71 V HA 0.165 4.285 4.120 0.000 0.000 0.264 71 V C 0.078 176.341 176.094 0.282 0.000 1.049 71 V CA -0.202 62.183 62.300 0.141 0.000 0.932 71 V CB 0.270 32.146 31.823 0.088 0.000 1.011 71 V HN 0.606 nan 8.190 nan 0.000 0.475 72 H N 4.198 123.310 119.070 0.069 0.000 2.517 72 H HA 0.298 4.854 4.556 0.000 0.000 0.317 72 H C 0.235 175.601 175.328 0.064 0.000 1.080 72 H CA -0.497 55.587 56.048 0.060 0.000 1.301 72 H CB 1.795 31.598 29.762 0.068 0.000 1.425 72 H HN 0.670 nan 8.280 nan 0.000 0.471 73 E N 2.278 122.546 120.200 0.114 0.000 2.474 73 E HA 0.175 4.525 4.350 0.000 0.000 0.195 73 E C 0.547 177.180 176.600 0.055 0.000 1.039 73 E CA -0.328 56.122 56.400 0.083 0.000 0.881 73 E CB 1.030 30.768 29.700 0.063 0.000 0.970 73 E HN 0.713 nan 8.360 nan 0.000 0.486 74 G N 0.121 108.935 108.800 0.025 0.000 2.601 74 G HA2 0.465 4.425 3.960 0.000 0.000 0.291 74 G HA3 0.465 4.425 3.960 0.000 0.000 0.291 74 G C -1.276 173.601 174.900 -0.038 0.000 1.456 74 G CA -0.572 44.523 45.100 -0.008 0.000 0.804 74 G HN -0.027 nan 8.290 nan 0.000 0.499 75 V N -0.585 119.299 119.914 -0.049 0.000 3.102 75 V HA 0.788 4.908 4.120 0.000 0.000 0.312 75 V C -0.560 175.530 176.094 -0.005 0.000 1.135 75 V CA -0.946 61.334 62.300 -0.033 0.000 1.022 75 V CB 2.167 33.911 31.823 -0.130 0.000 1.056 75 V HN 0.896 nan 8.190 nan 0.000 0.436 76 E N 1.345 121.575 120.200 0.050 0.000 2.272 76 E HA 0.584 4.934 4.350 0.000 0.000 0.269 76 E C -1.901 174.775 176.600 0.125 0.000 0.877 76 E CA -0.642 55.797 56.400 0.066 0.000 0.755 76 E CB 1.949 31.676 29.700 0.044 0.000 1.192 76 E HN 0.538 nan 8.360 nan 0.000 0.422 77 I N 2.377 123.020 120.570 0.122 0.000 2.441 77 I HA 0.545 4.715 4.170 0.000 0.000 0.295 77 I C -0.279 175.949 176.117 0.184 0.000 0.994 77 I CA -0.714 60.678 61.300 0.153 0.000 1.144 77 I CB 1.331 39.395 38.000 0.106 0.000 1.314 77 I HN 0.559 nan 8.210 nan 0.000 0.445 78 A N 6.923 129.853 122.820 0.184 0.000 2.343 78 A HA 0.906 5.226 4.320 0.000 0.000 0.316 78 A C -1.089 176.668 177.584 0.289 0.000 1.104 78 A CA -0.359 51.791 52.037 0.188 0.000 0.768 78 A CB 1.357 20.404 19.000 0.078 0.000 1.213 78 A HN 0.625 nan 8.150 nan 0.000 0.456 79 F N -0.462 119.501 119.950 0.021 0.000 2.703 79 F HA 0.642 5.169 4.527 0.000 0.000 0.308 79 F C 0.299 176.108 175.800 0.015 0.000 1.126 79 F CA -0.574 57.436 58.000 0.017 0.000 0.959 79 F CB 1.153 40.161 39.000 0.014 0.000 1.297 79 F HN 1.850 nan 8.300 nan 0.000 0.441 80 A N 1.685 124.378 122.820 -0.212 0.000 2.550 80 A HA 0.251 4.571 4.320 0.000 0.000 0.298 80 A C 1.898 179.298 177.584 -0.307 0.000 1.485 80 A CA 1.833 53.697 52.037 -0.288 0.000 0.780 80 A CB -2.230 16.569 19.000 -0.336 0.000 1.045 80 A HN 3.044 nan 8.150 nan 0.000 0.423 81 G N -2.320 106.369 108.800 -0.185 0.000 2.189 81 G HA2 -0.285 3.675 3.960 0.000 0.000 0.267 81 G HA3 -0.285 3.675 3.960 0.000 0.000 0.267 81 G C 0.034 174.837 174.900 -0.162 0.000 0.975 81 G CA 1.213 46.232 45.100 -0.135 0.000 0.644 81 G HN 1.364 nan 8.290 nan 0.000 0.537 82 Q N -0.901 118.737 119.800 -0.270 0.000 2.248 82 Q HA 0.789 5.129 4.340 0.000 0.000 0.263 82 Q C 0.126 176.077 176.000 -0.082 0.000 1.007 82 Q CA -0.738 54.937 55.803 -0.215 0.000 0.877 82 Q CB 1.418 29.927 28.738 -0.381 0.000 1.315 82 Q HN 0.331 nan 8.270 nan 0.000 0.454 83 R N 1.283 121.781 120.500 -0.004 0.000 2.521 83 R HA 0.376 4.716 4.340 0.000 0.000 0.295 83 R C -1.061 175.287 176.300 0.079 0.000 1.183 83 R CA -0.758 55.374 56.100 0.053 0.000 0.957 83 R CB 1.179 31.497 30.300 0.030 0.000 1.171 83 R HN 0.273 nan 8.270 nan 0.000 0.494 84 R N 2.552 123.133 120.500 0.134 0.000 2.294 84 R HA 0.314 4.654 4.340 0.000 0.000 0.319 84 R C -0.062 176.292 176.300 0.090 0.000 0.984 84 R CA -0.747 55.426 56.100 0.123 0.000 0.861 84 R CB 1.699 32.109 30.300 0.183 0.000 1.104 84 R HN 0.466 nan 8.270 nan 0.000 0.451 85 R N 3.091 123.628 120.500 0.063 0.000 2.404 85 R HA 0.425 4.765 4.340 0.000 0.000 0.291 85 R C -0.481 175.838 176.300 0.033 0.000 1.025 85 R CA -0.422 55.704 56.100 0.043 0.000 0.991 85 R CB 0.756 31.078 30.300 0.037 0.000 1.053 85 R HN 0.559 nan 8.270 nan 0.000 0.479 86 I N 3.321 123.900 120.570 0.015 0.000 2.339 86 I HA 0.113 4.283 4.170 0.000 0.000 0.290 86 I C -0.393 175.727 176.117 0.005 0.000 0.994 86 I CA -0.559 60.745 61.300 0.008 0.000 1.191 86 I CB 1.704 39.698 38.000 -0.012 0.000 1.343 86 I HN 0.569 nan 8.210 nan 0.000 0.458 87 D N 7.499 127.908 120.400 0.015 0.000 2.422 87 D HA 0.176 4.816 4.640 0.000 0.000 0.227 87 D C 1.039 177.355 176.300 0.026 0.000 1.190 87 D CA -0.106 53.906 54.000 0.021 0.000 0.905 87 D CB 0.937 41.751 40.800 0.023 0.000 1.034 87 D HN 0.467 nan 8.370 nan 0.000 0.507 88 L N 3.168 124.412 121.223 0.035 0.000 2.042 88 L HA -0.202 4.138 4.340 0.000 0.000 0.210 88 L C 2.390 179.291 176.870 0.051 0.000 1.076 88 L CA 0.997 55.870 54.840 0.055 0.000 0.749 88 L CB -0.393 41.725 42.059 0.098 0.000 0.893 88 L HN 0.271 nan 8.230 nan 0.000 0.432 89 K N 0.739 121.168 120.400 0.049 0.000 1.991 89 K HA -0.231 4.089 4.320 0.000 0.000 0.212 89 K C 2.322 178.939 176.600 0.029 0.000 1.049 89 K CA 1.683 57.995 56.287 0.041 0.000 0.932 89 K CB -0.235 32.290 32.500 0.041 0.000 0.717 89 K HN 0.036 nan 8.250 nan 0.000 0.441 90 R N -0.073 120.442 120.500 0.025 0.000 2.066 90 R HA -0.039 4.301 4.340 0.000 0.000 0.232 90 R C 2.214 178.523 176.300 0.015 0.000 1.131 90 R CA 1.633 57.744 56.100 0.018 0.000 0.955 90 R CB -0.271 30.039 30.300 0.017 0.000 0.851 90 R HN 0.241 nan 8.270 nan 0.000 0.432 91 L N 0.464 121.697 121.223 0.016 0.000 2.376 91 L HA -0.028 4.312 4.340 0.000 0.000 0.219 91 L C 1.917 178.793 176.870 0.009 0.000 1.133 91 L CA 1.066 55.912 54.840 0.011 0.000 0.816 91 L CB 0.108 42.173 42.059 0.011 0.000 0.933 91 L HN 0.300 nan 8.230 nan 0.000 0.449 92 S N -1.707 114.002 115.700 0.015 0.000 2.559 92 S HA 0.299 4.769 4.470 0.000 0.000 0.226 92 S C 1.226 175.830 174.600 0.008 0.000 1.000 92 S CA 0.236 58.442 58.200 0.010 0.000 0.948 92 S CB 0.869 64.081 63.200 0.020 0.000 0.870 92 S HN 0.381 nan 8.310 nan 0.000 0.497 93 G N 0.371 109.177 108.800 0.010 0.000 2.203 93 G HA2 0.249 4.209 3.960 0.000 0.000 0.231 93 G HA3 0.249 4.209 3.960 0.000 0.000 0.231 93 G C 0.976 175.882 174.900 0.010 0.000 1.058 93 G CA 0.171 45.275 45.100 0.007 0.000 0.781 93 G HN 1.806 nan 8.290 nan 0.000 0.496 94 G N -1.488 107.321 108.800 0.016 0.000 2.176 94 G HA2 -0.210 3.750 3.960 0.000 0.000 0.232 94 G HA3 -0.210 3.750 3.960 0.000 0.000 0.232 94 G C 0.449 175.362 174.900 0.022 0.000 0.986 94 G CA 0.957 46.068 45.100 0.018 0.000 0.643 94 G HN 1.009 nan 8.290 nan 0.000 0.522 95 K N 0.858 121.272 120.400 0.024 0.000 2.107 95 K HA 0.654 4.974 4.320 0.000 0.000 0.251 95 K C 0.732 177.364 176.600 0.053 0.000 1.012 95 K CA 0.415 56.719 56.287 0.029 0.000 0.920 95 K CB 0.968 33.481 32.500 0.021 0.000 1.033 95 K HN 0.417 nan 8.250 nan 0.000 0.478 96 T N -3.183 111.408 114.554 0.063 0.000 2.681 96 T HA 0.588 4.938 4.350 0.000 0.000 0.296 96 T C -0.676 174.090 174.700 0.111 0.000 1.157 96 T CA -1.022 61.137 62.100 0.098 0.000 1.025 96 T CB 0.913 69.837 68.868 0.093 0.000 1.441 96 T HN 0.373 nan 8.240 nan 0.000 0.504 97 V N -1.835 118.170 119.914 0.152 0.000 2.769 97 V HA 0.874 4.994 4.120 0.000 0.000 0.312 97 V C -0.567 175.585 176.094 0.097 0.000 1.061 97 V CA -0.650 61.733 62.300 0.138 0.000 0.931 97 V CB 1.573 33.530 31.823 0.223 0.000 1.010 97 V HN 1.078 nan 8.190 nan 0.000 0.433 98 T N 3.045 117.631 114.554 0.053 0.000 2.797 98 T HA 0.590 4.940 4.350 0.000 0.000 0.279 98 T C -0.406 174.287 174.700 -0.011 0.000 0.991 98 T CA -0.295 61.814 62.100 0.015 0.000 0.979 98 T CB 1.514 70.398 68.868 0.027 0.000 0.943 98 T HN 0.703 nan 8.240 nan 0.000 0.444 99 V N 5.104 124.952 119.914 -0.111 0.000 2.364 99 V HA 0.476 4.596 4.120 0.000 0.000 0.272 99 V C -1.061 175.086 176.094 0.089 0.000 1.036 99 V CA -0.487 61.757 62.300 -0.094 0.000 0.880 99 V CB 0.218 31.849 31.823 -0.321 0.000 0.991 99 V HN 0.820 nan 8.190 nan 0.000 0.460 100 Y N 3.744 124.020 120.300 -0.041 0.000 2.299 100 Y HA 0.573 5.124 4.550 0.000 0.000 0.318 100 Y C 0.398 176.298 175.900 -0.001 0.000 1.205 100 Y CA -0.833 57.258 58.100 -0.016 0.000 1.106 100 Y CB 1.303 39.759 38.460 -0.007 0.000 1.246 100 Y HN 0.724 nan 8.280 nan 0.000 0.415 101 G N 3.999 112.614 108.800 -0.308 0.000 2.474 101 G HA2 0.025 3.985 3.960 0.000 0.000 0.233 101 G HA3 0.025 3.985 3.960 0.000 0.000 0.233 101 G C 0.573 175.300 174.900 -0.288 0.000 1.278 101 G CA 0.146 45.092 45.100 -0.257 0.000 0.861 101 G HN 0.905 nan 8.290 nan 0.000 0.567 102 Q N 0.270 119.992 119.800 -0.131 0.000 2.119 102 Q HA -0.168 4.173 4.340 0.000 0.000 0.201 102 Q C 2.657 178.594 176.000 -0.105 0.000 0.972 102 Q CA 2.046 57.798 55.803 -0.084 0.000 0.847 102 Q CB -0.251 28.474 28.738 -0.021 0.000 0.903 102 Q HN 0.781 nan 8.270 nan 0.000 0.433 103 T N -1.662 112.824 114.554 -0.115 0.000 2.803 103 T HA -0.164 4.187 4.350 0.000 0.000 0.269 103 T C 1.355 175.975 174.700 -0.133 0.000 1.052 103 T CA 1.448 63.489 62.100 -0.098 0.000 1.136 103 T CB -0.168 68.646 68.868 -0.091 0.000 0.864 103 T HN 0.252 nan 8.240 nan 0.000 0.467 104 E N 0.795 120.839 120.200 -0.260 0.000 2.051 104 E HA 0.056 4.406 4.350 0.000 0.000 0.189 104 E C 2.436 178.927 176.600 -0.181 0.000 0.979 104 E CA 0.607 56.814 56.400 -0.322 0.000 0.803 104 E CB -0.597 28.597 29.700 -0.842 0.000 0.761 104 E HN 0.348 nan 8.360 nan 0.000 0.451 105 V N 0.721 120.518 119.914 -0.195 0.000 2.332 105 V HA -0.287 3.833 4.120 0.000 0.000 0.248 105 V C 2.117 178.225 176.094 0.023 0.000 1.055 105 V CA 2.234 64.545 62.300 0.018 0.000 1.038 105 V CB -0.874 30.970 31.823 0.034 0.000 0.651 105 V HN 0.324 nan 8.190 nan 0.000 0.450 106 T N -0.578 113.971 114.554 -0.008 0.000 2.821 106 T HA -0.183 4.167 4.350 0.000 0.000 0.267 106 T C 2.050 176.762 174.700 0.020 0.000 1.046 106 T CA 1.562 63.671 62.100 0.015 0.000 1.139 106 T CB -0.226 68.650 68.868 0.014 0.000 0.871 106 T HN 0.411 nan 8.240 nan 0.000 0.454 107 R N 0.965 121.466 120.500 0.001 0.000 2.066 107 R HA -0.125 4.215 4.340 0.000 0.000 0.232 107 R C 1.762 178.080 176.300 0.029 0.000 1.131 107 R CA 1.730 57.835 56.100 0.008 0.000 0.955 107 R CB -0.226 30.070 30.300 -0.007 0.000 0.851 107 R HN 0.270 nan 8.270 nan 0.000 0.432 108 D N 0.713 121.142 120.400 0.049 0.000 2.117 108 D HA -0.160 4.480 4.640 0.000 0.000 0.197 108 D C 2.029 178.358 176.300 0.048 0.000 0.987 108 D CA 1.108 55.147 54.000 0.065 0.000 0.829 108 D CB -0.195 40.672 40.800 0.112 0.000 0.961 108 D HN 0.269 nan 8.370 nan 0.000 0.460 109 L N -0.089 121.162 121.223 0.046 0.000 2.093 109 L HA -0.082 4.258 4.340 0.000 0.000 0.208 109 L C 2.582 179.471 176.870 0.032 0.000 1.085 109 L CA 0.703 55.564 54.840 0.034 0.000 0.755 109 L CB -0.241 41.837 42.059 0.033 0.000 0.904 109 L HN -0.013 nan 8.230 nan 0.000 0.435 110 M N -0.759 118.867 119.600 0.043 0.000 2.086 110 M HA -0.225 4.255 4.480 0.000 0.000 0.261 110 M C 2.180 178.503 176.300 0.037 0.000 1.067 110 M CA 1.773 57.107 55.300 0.057 0.000 1.116 110 M CB -0.324 32.313 32.600 0.062 0.000 1.348 110 M HN 0.178 nan 8.290 nan 0.000 0.407 111 E N 0.184 120.400 120.200 0.025 0.000 2.110 111 E HA -0.180 4.170 4.350 0.000 0.000 0.193 111 E C 2.063 178.671 176.600 0.013 0.000 0.988 111 E CA 1.246 57.656 56.400 0.017 0.000 0.804 111 E CB -0.171 29.540 29.700 0.019 0.000 0.745 111 E HN 0.519 nan 8.360 nan 0.000 0.458 112 A N 1.401 124.229 122.820 0.013 0.000 1.902 112 A HA -0.205 4.115 4.320 0.000 0.000 0.217 112 A C 2.099 179.672 177.584 -0.018 0.000 1.181 112 A CA 1.569 53.608 52.037 0.004 0.000 0.623 112 A CB -0.409 18.596 19.000 0.009 0.000 0.818 112 A HN 0.076 nan 8.150 nan 0.000 0.443 113 R N -0.168 120.317 120.500 -0.025 0.000 2.092 113 R HA -0.169 4.171 4.340 0.000 0.000 0.231 113 R C 2.139 178.407 176.300 -0.053 0.000 1.119 113 R CA 1.728 57.788 56.100 -0.067 0.000 0.970 113 R CB -0.223 30.050 30.300 -0.045 0.000 0.864 113 R HN 0.611 nan 8.270 nan 0.000 0.440 114 E N 0.379 120.574 120.200 -0.008 0.000 2.118 114 E HA -0.170 4.180 4.350 0.000 0.000 0.195 114 E C 1.573 178.170 176.600 -0.005 0.000 0.992 114 E CA 1.826 58.228 56.400 0.005 0.000 0.804 114 E CB -0.195 29.514 29.700 0.016 0.000 0.741 114 E HN 0.411 nan 8.360 nan 0.000 0.458 115 A N 0.546 123.362 122.820 -0.007 0.000 1.898 115 A HA -0.080 4.240 4.320 0.000 0.000 0.214 115 A C 2.421 180.002 177.584 -0.005 0.000 1.183 115 A CA 1.602 53.639 52.037 -0.000 0.000 0.622 115 A CB -0.966 18.038 19.000 0.007 0.000 0.824 115 A HN 0.437 nan 8.150 nan 0.000 0.444 116 S N -1.082 114.598 115.700 -0.033 0.000 2.440 116 S HA 0.191 4.661 4.470 0.000 0.000 0.238 116 S C 1.648 176.219 174.600 -0.048 0.000 1.010 116 S CA 1.639 59.812 58.200 -0.045 0.000 0.972 116 S CB -0.679 62.413 63.200 -0.181 0.000 0.774 116 S HN 2.031 nan 8.310 nan 0.000 0.501 117 G N 0.516 109.277 108.800 -0.066 0.000 2.176 117 G HA2 -0.082 3.879 3.960 0.000 0.000 0.253 117 G HA3 -0.082 3.879 3.960 0.000 0.000 0.253 117 G C 0.221 175.082 174.900 -0.065 0.000 0.979 117 G CA 0.130 45.212 45.100 -0.031 0.000 0.641 117 G HN 1.400 nan 8.290 nan 0.000 0.530 118 A N 0.473 123.167 122.820 -0.210 0.000 2.425 118 A HA 0.653 4.973 4.320 0.000 0.000 0.249 118 A C 0.937 178.464 177.584 -0.094 0.000 1.084 118 A CA 0.961 52.874 52.037 -0.208 0.000 0.781 118 A CB 0.247 18.955 19.000 -0.487 0.000 1.019 118 A HN 0.906 nan 8.150 nan 0.000 0.490 119 T N 2.552 117.080 114.554 -0.043 0.000 2.902 119 T HA 0.392 4.742 4.350 0.000 0.000 0.301 119 T C 0.120 174.782 174.700 -0.064 0.000 1.012 119 T CA 0.719 62.801 62.100 -0.030 0.000 1.151 119 T CB 0.013 68.876 68.868 -0.007 0.000 0.946 119 T HN 0.660 nan 8.240 nan 0.000 0.542 120 T N 2.558 117.076 114.554 -0.060 0.000 3.071 120 T HA 0.392 4.743 4.350 0.000 0.000 0.311 120 T C -0.610 174.007 174.700 -0.138 0.000 1.042 120 T CA -0.608 61.406 62.100 -0.145 0.000 1.028 120 T CB 1.352 70.147 68.868 -0.121 0.000 1.068 120 T HN 0.338 nan 8.240 nan 0.000 0.451 121 V N 4.362 124.127 119.914 -0.249 0.000 2.266 121 V HA 0.348 4.468 4.120 0.000 0.000 0.271 121 V C -0.783 175.173 176.094 -0.230 0.000 1.032 121 V CA -0.872 61.331 62.300 -0.162 0.000 0.806 121 V CB -0.465 31.251 31.823 -0.178 0.000 1.052 121 V HN 0.803 nan 8.190 nan 0.000 0.449 122 Y N 2.332 122.619 120.300 -0.023 0.000 2.314 122 Y HA 0.244 4.794 4.550 0.000 0.000 0.334 122 Y C 1.345 177.245 175.900 -0.001 0.000 1.266 122 Y CA 0.079 58.169 58.100 -0.016 0.000 1.391 122 Y CB 0.467 38.925 38.460 -0.002 0.000 1.306 122 Y HN 0.630 nan 8.280 nan 0.000 0.558 123 Q N -0.709 119.179 119.800 0.146 0.000 2.487 123 Q HA -0.215 4.125 4.340 0.000 0.000 0.279 123 Q C -0.620 175.427 176.000 0.079 0.000 1.228 123 Q CA 0.363 56.221 55.803 0.091 0.000 0.873 123 Q CB -1.523 27.273 28.738 0.097 0.000 1.260 123 Q HN 0.673 nan 8.270 nan 0.000 0.471 124 A N 0.370 123.210 122.820 0.033 0.000 2.539 124 A HA 0.643 4.963 4.320 0.000 0.000 0.306 124 A C 0.581 178.209 177.584 0.073 0.000 1.392 124 A CA 0.480 52.547 52.037 0.051 0.000 1.060 124 A CB 0.262 19.156 19.000 -0.176 0.000 1.134 124 A HN 0.495 nan 8.150 nan 0.000 0.542 125 A N 2.733 125.630 122.820 0.128 0.000 2.322 125 A HA 0.575 4.895 4.320 0.000 0.000 0.269 125 A C 0.577 178.223 177.584 0.103 0.000 1.094 125 A CA -0.444 51.645 52.037 0.085 0.000 0.807 125 A CB 0.009 19.048 19.000 0.065 0.000 1.047 125 A HN 0.935 nan 8.150 nan 0.000 0.487 126 E N -0.396 119.838 120.200 0.056 0.000 2.183 126 E HA -0.145 4.205 4.350 0.000 0.000 0.196 126 E C -0.403 176.243 176.600 0.077 0.000 1.364 126 E CA 0.751 57.181 56.400 0.050 0.000 0.700 126 E CB -2.171 27.557 29.700 0.046 0.000 1.106 126 E HN 0.428 nan 8.360 nan 0.000 0.347 127 V N 2.039 121.989 119.914 0.060 0.000 2.529 127 V HA 0.054 4.174 4.120 0.000 0.000 0.292 127 V C 1.054 177.152 176.094 0.007 0.000 1.028 127 V CA 0.478 62.816 62.300 0.063 0.000 1.074 127 V CB 0.702 32.526 31.823 0.001 0.000 0.958 127 V HN 0.176 nan 8.190 nan 0.000 0.481 128 R N 4.982 125.483 120.500 0.002 0.000 2.621 128 R HA 0.599 4.939 4.340 0.000 0.000 0.292 128 R C -1.018 175.077 176.300 -0.342 0.000 0.969 128 R CA -0.713 55.288 56.100 -0.165 0.000 0.887 128 R CB 2.072 32.283 30.300 -0.147 0.000 1.180 128 R HN 0.573 nan 8.270 nan 0.000 0.450 129 L N 3.602 124.567 121.223 -0.431 0.000 2.325 129 L HA 0.535 4.876 4.340 0.000 0.000 0.279 129 L C 0.263 176.701 176.870 -0.720 0.000 1.054 129 L CA -0.650 53.946 54.840 -0.406 0.000 0.804 129 L CB 0.976 42.912 42.059 -0.206 0.000 1.200 129 L HN 0.384 nan 8.230 nan 0.000 0.436 130 H N 1.353 120.184 119.070 -0.399 0.000 2.821 130 H HA 0.175 4.731 4.556 0.000 0.000 0.373 130 H C -0.848 174.245 175.328 -0.392 0.000 1.165 130 H CA -0.752 54.967 56.048 -0.549 0.000 1.154 130 H CB 2.107 31.092 29.762 -1.294 0.000 1.765 130 H HN 0.607 nan 8.280 nan 0.000 0.549 131 D N 1.593 121.950 120.400 -0.071 0.000 2.686 131 D HA -0.178 4.463 4.640 0.000 0.000 0.235 131 D C 1.407 177.696 176.300 -0.018 0.000 1.160 131 D CA 0.459 54.465 54.000 0.010 0.000 0.645 131 D CB -1.123 39.747 40.800 0.117 0.000 1.039 131 D HN 0.509 nan 8.370 nan 0.000 0.423 132 L N -0.430 120.768 121.223 -0.041 0.000 2.081 132 L HA -0.230 4.110 4.340 0.000 0.000 0.212 132 L C 2.397 179.186 176.870 -0.135 0.000 1.080 132 L CA 1.442 56.243 54.840 -0.065 0.000 0.754 132 L CB -0.309 41.750 42.059 0.000 0.000 0.893 132 L HN 0.209 nan 8.230 nan 0.000 0.433 133 Q N -0.275 119.445 119.800 -0.134 0.000 2.403 133 Q HA 0.101 4.441 4.340 0.000 0.000 0.203 133 Q C 1.119 177.070 176.000 -0.082 0.000 0.932 133 Q CA 0.054 55.758 55.803 -0.166 0.000 0.945 133 Q CB 0.335 28.976 28.738 -0.161 0.000 1.045 133 Q HN 0.508 nan 8.270 nan 0.000 0.511 134 G N 0.400 109.175 108.800 -0.042 0.000 2.588 134 G HA2 -0.039 3.921 3.960 0.000 0.000 0.278 134 G HA3 -0.039 3.921 3.960 0.000 0.000 0.278 134 G C 0.169 175.052 174.900 -0.028 0.000 1.307 134 G CA -0.334 44.757 45.100 -0.015 0.000 1.016 134 G HN 0.124 nan 8.290 nan 0.000 0.503 135 E N -0.995 119.194 120.200 -0.018 0.000 2.318 135 E HA 0.050 4.400 4.350 0.000 0.000 0.193 135 E C 0.399 176.974 176.600 -0.042 0.000 0.998 135 E CA 0.208 56.587 56.400 -0.035 0.000 0.859 135 E CB 0.201 29.887 29.700 -0.024 0.000 0.812 135 E HN 0.283 nan 8.360 nan 0.000 0.492 136 R N 1.497 121.995 120.500 -0.004 0.000 2.576 136 R HA 0.280 4.621 4.340 0.000 0.000 0.283 136 R C -2.563 173.796 176.300 0.098 0.000 1.493 136 R CA -1.499 54.614 56.100 0.022 0.000 1.170 136 R CB 1.823 32.138 30.300 0.026 0.000 1.189 136 R HN 0.062 nan 8.270 nan 0.000 0.542 137 P HA 0.214 nan 4.420 nan 0.000 0.282 137 P C -1.441 176.002 177.300 0.238 0.000 1.259 137 P CA -0.384 62.788 63.100 0.121 0.000 0.826 137 P CB 0.893 32.608 31.700 0.024 0.000 1.064 138 Y N -1.799 118.559 120.300 0.096 0.000 2.588 138 Y HA 0.686 5.236 4.550 0.000 0.000 0.343 138 Y C -1.408 174.619 175.900 0.213 0.000 1.065 138 Y CA -1.598 56.575 58.100 0.120 0.000 1.038 138 Y CB 0.677 39.184 38.460 0.079 0.000 1.297 138 Y HN 0.057 nan 8.280 nan 0.000 0.467 139 V N 2.235 122.328 119.914 0.298 0.000 2.555 139 V HA 0.708 4.828 4.120 0.000 0.000 0.302 139 V C -0.237 176.102 176.094 0.407 0.000 1.038 139 V CA -0.302 62.147 62.300 0.248 0.000 0.887 139 V CB 1.746 33.663 31.823 0.156 0.000 0.991 139 V HN 1.032 nan 8.190 nan 0.000 0.434 140 T N 1.878 116.680 114.554 0.414 0.000 2.885 140 T HA 0.897 5.247 4.350 0.000 0.000 0.285 140 T C -0.829 174.115 174.700 0.407 0.000 1.019 140 T CA -0.528 61.802 62.100 0.384 0.000 1.010 140 T CB 1.805 70.872 68.868 0.331 0.000 1.022 140 T HN 0.709 nan 8.240 nan 0.000 0.466 141 F N -1.130 118.869 119.950 0.081 0.000 2.715 141 F HA 0.830 5.357 4.527 0.000 0.000 0.318 141 F C -1.196 174.626 175.800 0.037 0.000 1.141 141 F CA -1.410 56.617 58.000 0.046 0.000 0.950 141 F CB 1.196 40.213 39.000 0.028 0.000 1.374 141 F HN 0.593 nan 8.300 nan 0.000 0.477 142 E N 1.058 121.343 120.200 0.142 0.000 2.199 142 E HA 0.444 4.794 4.350 0.000 0.000 0.265 142 E C -1.364 175.298 176.600 0.103 0.000 0.882 142 E CA -0.990 55.415 56.400 0.008 0.000 0.759 142 E CB 2.668 32.387 29.700 0.031 0.000 1.148 142 E HN 0.592 nan 8.360 nan 0.000 0.412 143 R N 3.153 123.665 120.500 0.020 0.000 2.451 143 R HA 0.133 4.474 4.340 0.000 0.000 0.307 143 R C -0.965 175.355 176.300 0.034 0.000 0.965 143 R CA -0.240 55.917 56.100 0.096 0.000 0.865 143 R CB 0.513 30.904 30.300 0.153 0.000 1.174 143 R HN 0.510 nan 8.270 nan 0.000 0.455 144 D N 3.471 123.897 120.400 0.043 0.000 2.945 144 D HA -0.192 4.448 4.640 0.000 0.000 0.225 144 D C 0.747 177.052 176.300 0.008 0.000 1.158 144 D CA 1.884 55.899 54.000 0.025 0.000 0.805 144 D CB -0.989 39.825 40.800 0.023 0.000 1.098 144 D HN 1.065 nan 8.370 nan 0.000 0.426 145 G N -0.096 108.707 108.800 0.005 0.000 2.258 145 G HA2 -0.316 3.645 3.960 0.000 0.000 0.233 145 G HA3 -0.316 3.645 3.960 0.000 0.000 0.233 145 G C 0.044 174.931 174.900 -0.023 0.000 1.006 145 G CA 0.482 45.579 45.100 -0.005 0.000 0.620 145 G HN 0.654 nan 8.290 nan 0.000 0.511 146 E N 0.880 121.057 120.200 -0.039 0.000 2.174 146 E HA 0.631 4.981 4.350 0.000 0.000 0.282 146 E C 0.237 176.764 176.600 -0.122 0.000 0.992 146 E CA -1.060 55.300 56.400 -0.067 0.000 0.803 146 E CB 1.363 31.024 29.700 -0.066 0.000 1.090 146 E HN 0.255 nan 8.360 nan 0.000 0.396 147 R N 5.118 125.548 120.500 -0.118 0.000 2.288 147 R HA 0.180 4.520 4.340 0.000 0.000 0.330 147 R C -0.652 175.503 176.300 -0.242 0.000 1.069 147 R CA -0.161 55.843 56.100 -0.162 0.000 0.941 147 R CB 0.109 30.362 30.300 -0.079 0.000 0.998 147 R HN 0.669 nan 8.270 nan 0.000 0.452 148 L N 3.765 124.700 121.223 -0.480 0.000 2.387 148 L HA 0.577 4.917 4.340 0.000 0.000 0.266 148 L C 0.401 177.075 176.870 -0.327 0.000 1.059 148 L CA -0.972 53.568 54.840 -0.500 0.000 0.801 148 L CB 1.157 42.717 42.059 -0.833 0.000 1.223 148 L HN 0.483 nan 8.230 nan 0.000 0.456 149 R N 1.444 121.869 120.500 -0.126 0.000 2.534 149 R HA 0.653 4.993 4.340 0.000 0.000 0.301 149 R C -1.756 174.631 176.300 0.144 0.000 0.961 149 R CA -0.689 55.443 56.100 0.052 0.000 0.871 149 R CB 1.755 32.042 30.300 -0.021 0.000 1.170 149 R HN 0.471 nan 8.270 nan 0.000 0.446 150 L N 3.562 124.948 121.223 0.273 0.000 2.356 150 L HA 0.525 4.865 4.340 0.000 0.000 0.277 150 L C -1.487 175.511 176.870 0.214 0.000 0.996 150 L CA -0.304 54.685 54.840 0.249 0.000 0.822 150 L CB 1.890 44.133 42.059 0.307 0.000 1.256 150 L HN 0.677 nan 8.230 nan 0.000 0.413 151 D N 4.179 124.663 120.400 0.141 0.000 2.181 151 D HA 0.708 5.348 4.640 0.000 0.000 0.248 151 D C -0.558 175.805 176.300 0.106 0.000 1.020 151 D CA 0.123 54.199 54.000 0.126 0.000 0.891 151 D CB 1.816 42.652 40.800 0.060 0.000 1.187 151 D HN 0.876 nan 8.370 nan 0.000 0.443 152 C N -0.525 118.835 119.300 0.099 0.000 3.295 152 C HA 0.434 4.894 4.460 0.000 0.000 0.341 152 C C 0.486 175.491 174.990 0.024 0.000 1.418 152 C CA -0.666 58.398 59.018 0.077 0.000 1.240 152 C CB 1.321 29.122 27.740 0.100 0.000 1.562 152 C HN 0.473 nan 8.230 nan 0.000 0.457 153 D N -0.398 119.993 120.400 -0.015 0.000 2.290 153 D HA 0.208 4.848 4.640 0.000 0.000 0.224 153 D C -0.177 175.872 176.300 -0.420 0.000 0.967 153 D CA 1.751 55.594 54.000 -0.262 0.000 0.893 153 D CB -0.004 40.611 40.800 -0.309 0.000 1.037 153 D HN 0.694 nan 8.370 nan 0.000 0.477 154 Y N -0.708 119.682 120.300 0.150 0.000 2.602 154 Y HA 0.578 5.128 4.550 0.000 0.000 0.342 154 Y C -0.188 175.794 175.900 0.138 0.000 1.029 154 Y CA -1.017 57.182 58.100 0.164 0.000 1.080 154 Y CB 1.947 40.555 38.460 0.246 0.000 1.284 154 Y HN -0.328 nan 8.280 nan 0.000 0.485 155 I N 1.360 122.112 120.570 0.303 0.000 2.582 155 I HA 0.725 4.895 4.170 0.000 0.000 0.292 155 I C -0.952 175.274 176.117 0.183 0.000 1.066 155 I CA -1.071 60.333 61.300 0.174 0.000 1.053 155 I CB 2.170 40.219 38.000 0.082 0.000 1.241 155 I HN 0.701 nan 8.210 nan 0.000 0.421 156 A N 3.999 126.893 122.820 0.124 0.000 2.310 156 A HA 0.703 5.023 4.320 0.000 0.000 0.304 156 A C 0.090 177.704 177.584 0.050 0.000 1.231 156 A CA -0.575 51.523 52.037 0.101 0.000 0.799 156 A CB 0.848 19.891 19.000 0.072 0.000 1.162 156 A HN 0.867 nan 8.150 nan 0.000 0.486 157 G N 0.852 109.678 108.800 0.044 0.000 2.519 157 G HA2 0.398 4.358 3.960 0.000 0.000 0.306 157 G HA3 0.398 4.358 3.960 0.000 0.000 0.306 157 G C 0.124 175.031 174.900 0.012 0.000 0.965 157 G CA -0.107 45.001 45.100 0.013 0.000 1.291 157 G HN 0.765 nan 8.290 nan 0.000 0.450 158 C N 3.019 122.320 119.300 0.001 0.000 2.422 158 C HA 0.197 4.657 4.460 0.000 0.000 0.301 158 C C 0.831 175.815 174.990 -0.009 0.000 1.444 158 C CA -1.033 57.986 59.018 0.001 0.000 1.771 158 C CB -0.735 27.008 27.740 0.005 0.000 2.834 158 C HN 0.808 nan 8.230 nan 0.000 0.545 159 D N -0.032 120.357 120.400 -0.018 0.000 2.460 159 D HA 0.326 4.966 4.640 0.000 0.000 0.229 159 D C 1.060 177.353 176.300 -0.012 0.000 1.170 159 D CA 0.340 54.329 54.000 -0.019 0.000 0.827 159 D CB -0.237 40.543 40.800 -0.034 0.000 0.973 159 D HN 0.481 nan 8.370 nan 0.000 0.496 160 G N 0.557 109.354 108.800 -0.004 0.000 2.801 160 G HA2 -0.371 3.589 3.960 0.000 0.000 0.244 160 G HA3 -0.371 3.589 3.960 0.000 0.000 0.244 160 G C 0.345 175.232 174.900 -0.021 0.000 1.385 160 G CA -0.121 44.988 45.100 0.014 0.000 0.894 160 G HN 0.199 nan 8.290 nan 0.000 0.562 161 F N 0.388 120.230 119.950 -0.181 0.000 2.161 161 F HA -0.044 4.483 4.527 0.000 0.000 0.300 161 F C 2.293 177.820 175.800 -0.456 0.000 1.089 161 F CA 2.604 60.381 58.000 -0.372 0.000 1.282 161 F CB -0.125 38.582 39.000 -0.487 0.000 1.010 161 F HN 0.497 nan 8.300 nan 0.000 0.485 162 H N -0.789 118.179 119.070 -0.170 0.000 2.524 162 H HA 0.323 4.879 4.556 0.000 0.000 0.299 162 H C 1.032 176.265 175.328 -0.159 0.000 1.074 162 H CA -0.044 55.879 56.048 -0.208 0.000 1.115 162 H CB -0.426 29.288 29.762 -0.079 0.000 1.522 162 H HN 0.193 nan 8.280 nan 0.000 0.543 163 G N -0.054 108.689 108.800 -0.095 0.000 2.562 163 G HA2 0.132 4.093 3.960 0.000 0.000 0.275 163 G HA3 0.132 4.093 3.960 0.000 0.000 0.275 163 G C 0.810 175.657 174.900 -0.088 0.000 1.196 163 G CA -0.415 44.644 45.100 -0.070 0.000 0.908 163 G HN 0.326 nan 8.290 nan 0.000 0.524 164 I N -0.089 120.438 120.570 -0.071 0.000 2.617 164 I HA -0.036 4.134 4.170 0.000 0.000 0.256 164 I C 2.634 178.701 176.117 -0.083 0.000 1.167 164 I CA 1.195 62.450 61.300 -0.076 0.000 1.469 164 I CB -0.106 37.853 38.000 -0.068 0.000 1.098 164 I HN 0.390 nan 8.210 nan 0.000 0.436 165 S N 0.781 116.437 115.700 -0.073 0.000 2.359 165 S HA -0.273 4.197 4.470 0.000 0.000 0.222 165 S C 2.160 176.721 174.600 -0.066 0.000 1.038 165 S CA 1.739 59.902 58.200 -0.062 0.000 1.051 165 S CB -0.553 62.624 63.200 -0.039 0.000 0.944 165 S HN 0.464 nan 8.310 nan 0.000 0.433 166 R N 1.023 121.480 120.500 -0.071 0.000 2.127 166 R HA -0.115 4.225 4.340 0.000 0.000 0.238 166 R C 2.308 178.558 176.300 -0.084 0.000 1.134 166 R CA 1.369 57.430 56.100 -0.064 0.000 0.975 166 R CB -0.174 30.084 30.300 -0.070 0.000 0.865 166 R HN 0.534 nan 8.270 nan 0.000 0.447 167 Q N -1.087 118.652 119.800 -0.100 0.000 2.369 167 Q HA -0.002 4.339 4.340 0.000 0.000 0.206 167 Q C 1.568 177.508 176.000 -0.100 0.000 0.963 167 Q CA 1.131 56.875 55.803 -0.099 0.000 0.894 167 Q CB 0.427 29.107 28.738 -0.098 0.000 0.965 167 Q HN 0.202 nan 8.270 nan 0.000 0.475 168 S N 0.341 115.979 115.700 -0.102 0.000 2.562 168 S HA 0.111 4.581 4.470 0.000 0.000 0.221 168 S C 0.684 175.204 174.600 -0.134 0.000 0.975 168 S CA 0.213 58.347 58.200 -0.110 0.000 0.918 168 S CB 0.163 63.300 63.200 -0.106 0.000 0.772 168 S HN 0.227 nan 8.310 nan 0.000 0.531 169 I N 2.482 122.954 120.570 -0.165 0.000 2.396 169 I HA 0.274 4.444 4.170 0.000 0.000 0.292 169 I C -2.537 173.414 176.117 -0.277 0.000 0.999 169 I CA -2.690 58.421 61.300 -0.316 0.000 1.310 169 I CB 0.842 38.679 38.000 -0.271 0.000 1.404 169 I HN -0.192 nan 8.210 nan 0.000 0.496 170 P HA -0.007 nan 4.420 nan 0.000 0.264 170 P C 0.339 177.549 177.300 -0.151 0.000 1.193 170 P CA 0.140 63.121 63.100 -0.199 0.000 0.763 170 P CB 0.932 32.523 31.700 -0.182 0.000 0.810 171 A N 4.403 127.162 122.820 -0.101 0.000 1.892 171 A HA -0.252 4.068 4.320 0.000 0.000 0.218 171 A C 1.723 179.265 177.584 -0.070 0.000 1.188 171 A CA 1.602 53.593 52.037 -0.077 0.000 0.631 171 A CB -1.021 17.944 19.000 -0.059 0.000 0.822 171 A HN 0.634 nan 8.150 nan 0.000 0.447 172 E N -1.176 118.986 120.200 -0.063 0.000 2.463 172 E HA -0.161 4.189 4.350 0.000 0.000 0.201 172 E C 1.946 178.517 176.600 -0.047 0.000 1.045 172 E CA 0.703 57.074 56.400 -0.049 0.000 0.872 172 E CB -0.092 29.585 29.700 -0.037 0.000 0.797 172 E HN 0.551 nan 8.360 nan 0.000 0.538 173 R N -0.105 120.356 120.500 -0.064 0.000 2.265 173 R HA 0.174 4.514 4.340 0.000 0.000 0.194 173 R C 0.206 176.485 176.300 -0.034 0.000 0.931 173 R CA 0.037 56.108 56.100 -0.047 0.000 1.032 173 R CB 0.504 30.757 30.300 -0.078 0.000 0.980 173 R HN -0.008 nan 8.270 nan 0.000 0.497 174 L N 2.121 123.314 121.223 -0.050 0.000 2.317 174 L HA 0.369 4.709 4.340 0.000 0.000 0.281 174 L C -0.634 176.198 176.870 -0.062 0.000 1.024 174 L CA -0.786 54.033 54.840 -0.036 0.000 0.810 174 L CB 1.809 43.845 42.059 -0.038 0.000 1.240 174 L HN -0.015 nan 8.230 nan 0.000 0.427 175 K N 2.437 122.797 120.400 -0.066 0.000 2.339 175 K HA 0.595 4.916 4.320 0.000 0.000 0.264 175 K C -1.163 175.240 176.600 -0.329 0.000 0.986 175 K CA -0.716 55.454 56.287 -0.195 0.000 0.866 175 K CB 1.999 34.389 32.500 -0.184 0.000 1.103 175 K HN 0.217 nan 8.250 nan 0.000 0.441 176 V N 4.320 123.989 119.914 -0.407 0.000 2.465 176 V HA 0.368 4.488 4.120 0.000 0.000 0.279 176 V C -0.854 174.863 176.094 -0.628 0.000 1.045 176 V CA -0.483 61.560 62.300 -0.427 0.000 0.938 176 V CB 0.162 31.860 31.823 -0.209 0.000 0.986 176 V HN 0.596 nan 8.190 nan 0.000 0.467 177 F N 3.294 123.122 119.950 -0.203 0.000 2.477 177 F HA 0.667 5.194 4.527 0.000 0.000 0.335 177 F C 0.146 175.869 175.800 -0.128 0.000 1.130 177 F CA -0.450 57.512 58.000 -0.063 0.000 0.948 177 F CB 1.601 40.690 39.000 0.147 0.000 1.154 177 F HN 0.480 nan 8.300 nan 0.000 0.439 178 E N 2.804 123.062 120.200 0.097 0.000 2.390 178 E HA 0.566 4.916 4.350 0.000 0.000 0.277 178 E C -1.531 175.096 176.600 0.046 0.000 0.939 178 E CA -0.960 55.510 56.400 0.117 0.000 0.769 178 E CB 2.148 31.973 29.700 0.208 0.000 1.251 178 E HN 0.529 nan 8.360 nan 0.000 0.450 179 R N 2.712 123.206 120.500 -0.011 0.000 2.522 179 R HA 0.381 4.721 4.340 0.000 0.000 0.283 179 R C -1.991 174.139 176.300 -0.283 0.000 1.074 179 R CA -0.552 55.441 56.100 -0.178 0.000 0.925 179 R CB 1.935 32.079 30.300 -0.259 0.000 1.205 179 R HN 0.355 nan 8.270 nan 0.000 0.436 180 V N 5.586 125.323 119.914 -0.296 0.000 2.384 180 V HA 0.403 4.523 4.120 0.000 0.000 0.287 180 V C -0.590 175.278 176.094 -0.376 0.000 1.020 180 V CA -0.823 61.324 62.300 -0.254 0.000 0.850 180 V CB 1.204 32.954 31.823 -0.121 0.000 0.987 180 V HN 0.551 nan 8.190 nan 0.000 0.436 181 Y N 6.212 126.354 120.300 -0.264 0.000 2.346 181 Y HA 0.275 4.825 4.550 0.000 0.000 0.330 181 Y C -0.976 174.563 175.900 -0.601 0.000 1.178 181 Y CA -1.992 55.794 58.100 -0.523 0.000 1.331 181 Y CB 0.630 38.574 38.460 -0.861 0.000 1.253 181 Y HN 0.458 nan 8.280 nan 0.000 0.529 182 P HA -0.083 nan 4.420 nan 0.000 0.251 182 P C -0.918 176.287 177.300 -0.158 0.000 1.251 182 P CA 0.910 63.864 63.100 -0.243 0.000 0.763 182 P CB -0.480 31.189 31.700 -0.051 0.000 1.067 183 F N -2.511 117.444 119.950 0.008 0.000 2.726 183 F HA 0.846 5.373 4.527 0.000 0.000 0.324 183 F C 0.148 175.945 175.800 -0.004 0.000 1.140 183 F CA -1.516 56.479 58.000 -0.008 0.000 0.964 183 F CB 0.359 39.329 39.000 -0.050 0.000 1.399 183 F HN -0.161 nan 8.300 nan 0.000 0.491 184 G N -1.369 107.639 108.800 0.347 0.000 3.105 184 G HA2 0.544 4.504 3.960 0.000 0.000 0.277 184 G HA3 0.544 4.504 3.960 0.000 0.000 0.277 184 G C -2.664 172.492 174.900 0.426 0.000 1.375 184 G CA -0.785 44.465 45.100 0.251 0.000 0.962 184 G HN 0.557 nan 8.290 nan 0.000 0.541 185 W N 0.012 121.351 121.300 0.065 0.000 2.619 185 W HA 0.557 5.217 4.660 0.000 0.000 0.327 185 W C -0.900 175.685 176.519 0.110 0.000 1.027 185 W CA -1.129 56.276 57.345 0.100 0.000 1.233 185 W CB 1.701 31.193 29.460 0.054 0.000 1.370 185 W HN 0.344 nan 8.180 nan 0.000 0.453 186 L N 4.687 126.045 121.223 0.224 0.000 2.255 186 L HA 0.812 5.152 4.340 0.000 0.000 0.289 186 L C 0.278 177.248 176.870 0.168 0.000 1.046 186 L CA 0.008 54.893 54.840 0.075 0.000 0.816 186 L CB 0.224 42.167 42.059 -0.193 0.000 1.197 186 L HN 0.400 nan 8.230 nan 0.000 0.427 187 G N 4.938 113.792 108.800 0.092 0.000 2.437 187 G HA2 0.606 4.566 3.960 0.000 0.000 0.319 187 G HA3 0.606 4.566 3.960 0.000 0.000 0.319 187 G C -1.652 172.948 174.900 -0.500 0.000 1.158 187 G CA -0.656 44.315 45.100 -0.215 0.000 0.899 187 G HN 0.796 nan 8.290 nan 0.000 0.502 188 L N 1.164 121.967 121.223 -0.700 0.000 2.580 188 L HA 0.534 4.874 4.340 0.000 0.000 0.266 188 L C -1.646 174.956 176.870 -0.447 0.000 0.955 188 L CA -0.927 53.472 54.840 -0.734 0.000 0.886 188 L CB 1.856 43.024 42.059 -1.485 0.000 1.263 188 L HN 0.486 nan 8.230 nan 0.000 0.406 189 L N 5.299 126.352 121.223 -0.283 0.000 2.264 189 L HA 0.896 5.236 4.340 0.000 0.000 0.289 189 L C -0.358 176.479 176.870 -0.054 0.000 1.044 189 L CA 0.225 54.967 54.840 -0.162 0.000 0.807 189 L CB 1.279 43.258 42.059 -0.134 0.000 1.192 189 L HN 0.699 nan 8.230 nan 0.000 0.425 190 A N 3.275 126.121 122.820 0.043 0.000 2.413 190 A HA 0.521 4.841 4.320 0.000 0.000 0.307 190 A C -0.641 176.996 177.584 0.090 0.000 1.087 190 A CA -0.605 51.514 52.037 0.137 0.000 0.750 190 A CB 1.041 20.264 19.000 0.372 0.000 1.296 190 A HN 0.609 nan 8.150 nan 0.000 0.423 191 D N 1.919 122.363 120.400 0.072 0.000 3.057 191 D HA 0.294 4.934 4.640 0.000 0.000 0.246 191 D C 0.009 176.335 176.300 0.044 0.000 1.238 191 D CA 0.517 54.542 54.000 0.042 0.000 0.949 191 D CB -0.141 40.675 40.800 0.026 0.000 1.086 191 D HN 0.622 nan 8.370 nan 0.000 0.487 192 T N -1.788 112.805 114.554 0.066 0.000 2.907 192 T HA 0.591 4.941 4.350 0.000 0.000 0.292 192 T C -2.900 171.836 174.700 0.060 0.000 1.043 192 T CA -2.169 59.961 62.100 0.049 0.000 1.003 192 T CB 2.507 71.399 68.868 0.041 0.000 1.084 192 T HN -0.119 nan 8.240 nan 0.000 0.483 193 P HA 0.234 nan 4.420 nan 0.000 0.271 193 P C -2.380 174.969 177.300 0.080 0.000 1.233 193 P CA -1.224 61.904 63.100 0.047 0.000 0.764 193 P CB -0.327 31.389 31.700 0.027 0.000 0.825 194 P HA -0.109 nan 4.420 nan 0.000 0.266 194 P C 1.105 178.488 177.300 0.140 0.000 1.186 194 P CA 0.100 63.274 63.100 0.123 0.000 0.767 194 P CB 0.838 32.575 31.700 0.061 0.000 0.820 195 V N 1.086 121.125 119.914 0.207 0.000 3.141 195 V HA -0.052 4.068 4.120 0.000 0.000 0.265 195 V C 0.989 177.144 176.094 0.102 0.000 1.126 195 V CA 1.976 64.359 62.300 0.139 0.000 1.141 195 V CB -0.337 31.577 31.823 0.151 0.000 0.743 195 V HN 0.806 nan 8.190 nan 0.000 0.492 196 S N -2.006 113.759 115.700 0.109 0.000 2.565 196 S HA 0.305 4.776 4.470 0.000 0.000 0.269 196 S C 0.479 175.153 174.600 0.124 0.000 1.153 196 S CA -0.149 58.123 58.200 0.121 0.000 0.835 196 S CB 1.140 64.394 63.200 0.090 0.000 1.122 196 S HN 0.576 nan 8.310 nan 0.000 0.462 197 H N 1.352 120.406 119.070 -0.027 0.000 2.555 197 H HA 0.424 4.980 4.556 0.000 0.000 0.269 197 H C 0.047 175.245 175.328 -0.216 0.000 0.988 197 H CA 0.349 56.354 56.048 -0.073 0.000 1.178 197 H CB 0.142 29.858 29.762 -0.078 0.000 1.373 197 H HN 0.569 nan 8.280 nan 0.000 0.588 198 E N 0.139 120.027 120.200 -0.519 0.000 2.416 198 E HA 0.406 4.756 4.350 0.000 0.000 0.273 198 E C -1.064 175.465 176.600 -0.118 0.000 0.935 198 E CA -1.309 54.797 56.400 -0.491 0.000 0.784 198 E CB 2.222 31.553 29.700 -0.615 0.000 1.301 198 E HN -0.042 nan 8.360 nan 0.000 0.454 199 L N 1.599 122.828 121.223 0.011 0.000 2.397 199 L HA 0.298 4.638 4.340 0.000 0.000 0.271 199 L C -0.333 176.533 176.870 -0.008 0.000 1.148 199 L CA 0.516 55.364 54.840 0.013 0.000 0.825 199 L CB 0.309 42.403 42.059 0.059 0.000 1.117 199 L HN 0.375 nan 8.230 nan 0.000 0.456 200 I N 3.349 123.880 120.570 -0.065 0.000 2.420 200 I HA 0.244 4.414 4.170 0.000 0.000 0.282 200 I C -0.899 175.155 176.117 -0.104 0.000 1.019 200 I CA -0.621 60.664 61.300 -0.025 0.000 1.130 200 I CB 0.572 38.559 38.000 -0.022 0.000 1.262 200 I HN 0.381 nan 8.210 nan 0.000 0.454 201 Y N 4.511 124.793 120.300 -0.031 0.000 2.299 201 Y HA 0.627 5.177 4.550 0.000 0.000 0.326 201 Y C 0.567 176.400 175.900 -0.112 0.000 1.164 201 Y CA -0.285 57.782 58.100 -0.055 0.000 1.234 201 Y CB 1.555 40.078 38.460 0.105 0.000 1.219 201 Y HN 0.594 nan 8.280 nan 0.000 0.497 202 A N 3.256 125.983 122.820 -0.155 0.000 2.427 202 A HA 0.430 4.750 4.320 0.000 0.000 0.298 202 A C -1.356 176.197 177.584 -0.051 0.000 1.036 202 A CA -0.893 51.090 52.037 -0.089 0.000 0.701 202 A CB 1.054 19.968 19.000 -0.144 0.000 1.250 202 A HN 0.651 nan 8.150 nan 0.000 0.412 203 N N 1.326 120.074 118.700 0.080 0.000 2.426 203 N HA 0.515 5.255 4.740 0.000 0.000 0.275 203 N C -1.050 174.536 175.510 0.128 0.000 1.019 203 N CA 0.176 53.283 53.050 0.094 0.000 0.941 203 N CB 0.760 39.307 38.487 0.099 0.000 1.123 203 N HN 0.850 nan 8.380 nan 0.000 0.486 204 H N 2.164 121.222 119.070 -0.020 0.000 3.012 204 H HA 0.409 4.965 4.556 0.000 0.000 0.367 204 H C -2.059 173.259 175.328 -0.017 0.000 1.211 204 H CA -1.296 54.737 56.048 -0.025 0.000 1.139 204 H CB 2.058 31.781 29.762 -0.066 0.000 1.838 204 H HN 0.329 nan 8.280 nan 0.000 0.550 205 P HA -0.099 nan 4.420 nan 0.000 0.218 205 P C 0.733 178.005 177.300 -0.047 0.000 1.148 205 P CA 1.379 64.325 63.100 -0.258 0.000 0.822 205 P CB 0.247 31.741 31.700 -0.344 0.000 0.784 206 R N -1.551 119.039 120.500 0.150 0.000 2.236 206 R HA 0.308 4.649 4.340 0.000 0.000 0.208 206 R C 1.078 177.438 176.300 0.100 0.000 1.036 206 R CA 0.668 56.872 56.100 0.174 0.000 1.001 206 R CB -0.200 30.241 30.300 0.236 0.000 0.896 206 R HN 0.212 nan 8.270 nan 0.000 0.464 207 G N 0.245 109.098 108.800 0.088 0.000 2.353 207 G HA2 -0.100 3.860 3.960 0.000 0.000 0.424 207 G HA3 -0.100 3.860 3.960 0.000 0.000 0.424 207 G C -1.403 173.494 174.900 -0.006 0.000 1.320 207 G CA -0.993 44.113 45.100 0.010 0.000 0.995 207 G HN 0.077 nan 8.290 nan 0.000 0.580 208 F N 1.255 121.051 119.950 -0.257 0.000 2.459 208 F HA 0.653 5.181 4.527 0.000 0.000 0.346 208 F C 0.547 176.155 175.800 -0.319 0.000 1.128 208 F CA 0.869 58.655 58.000 -0.356 0.000 1.268 208 F CB 1.026 39.621 39.000 -0.674 0.000 1.161 208 F HN 1.300 nan 8.300 nan 0.000 0.583 209 A N 5.739 127.816 122.820 -1.239 0.000 2.549 209 A HA 0.716 5.036 4.320 0.000 0.000 0.297 209 A C -2.311 174.503 177.584 -1.284 0.000 1.061 209 A CA -0.682 50.766 52.037 -0.981 0.000 0.690 209 A CB 1.544 20.221 19.000 -0.539 0.000 1.287 209 A HN 0.911 nan 8.150 nan 0.000 0.402 210 L N 1.173 121.918 121.223 -0.797 0.000 2.436 210 L HA 0.731 5.071 4.340 0.000 0.000 0.268 210 L C -1.330 175.429 176.870 -0.186 0.000 0.974 210 L CA -0.318 54.179 54.840 -0.571 0.000 0.826 210 L CB 1.614 43.362 42.059 -0.519 0.000 1.291 210 L HN 0.670 nan 8.230 nan 0.000 0.406 211 C N 3.338 122.553 119.300 -0.142 0.000 2.239 211 C HA 0.806 5.266 4.460 0.000 0.000 0.323 211 C C 0.645 175.550 174.990 -0.141 0.000 1.205 211 C CA -0.321 58.708 59.018 0.018 0.000 1.584 211 C CB -0.219 27.611 27.740 0.150 0.000 2.201 211 C HN 0.889 nan 8.230 nan 0.000 0.475 212 S N 1.873 117.399 115.700 -0.290 0.000 2.806 212 S HA 0.821 5.292 4.470 0.000 0.000 0.315 212 S C -1.108 173.339 174.600 -0.255 0.000 1.127 212 S CA -0.424 57.663 58.200 -0.188 0.000 0.918 212 S CB 1.520 64.677 63.200 -0.072 0.000 1.240 212 S HN 0.875 nan 8.310 nan 0.000 0.552 213 Q N -0.101 119.632 119.800 -0.112 0.000 2.648 213 Q HA 0.609 4.950 4.340 0.000 0.000 0.300 213 Q C -0.720 175.254 176.000 -0.043 0.000 0.954 213 Q CA -1.052 54.700 55.803 -0.084 0.000 0.757 213 Q CB 1.005 29.745 28.738 0.004 0.000 1.482 213 Q HN 0.417 nan 8.270 nan 0.000 0.437 214 R N -0.342 120.142 120.500 -0.028 0.000 2.412 214 R HA 0.333 4.673 4.340 0.000 0.000 0.212 214 R C 0.221 176.540 176.300 0.033 0.000 0.878 214 R CA 1.229 57.323 56.100 -0.010 0.000 1.022 214 R CB 1.284 31.563 30.300 -0.035 0.000 1.265 214 R HN 0.909 nan 8.270 nan 0.000 0.620 215 S N -2.186 113.536 115.700 0.038 0.000 2.694 215 S HA 0.463 4.933 4.470 0.000 0.000 0.273 215 S C 0.371 175.007 174.600 0.060 0.000 1.180 215 S CA -0.137 58.100 58.200 0.062 0.000 0.864 215 S CB 0.785 64.019 63.200 0.056 0.000 1.198 215 S HN -0.028 nan 8.310 nan 0.000 0.499 216 A N 0.591 123.448 122.820 0.062 0.000 2.119 216 A HA 0.237 4.557 4.320 0.000 0.000 0.217 216 A C 1.635 179.245 177.584 0.043 0.000 1.153 216 A CA 1.695 53.766 52.037 0.057 0.000 0.692 216 A CB -1.092 17.939 19.000 0.053 0.000 0.799 216 A HN 1.524 nan 8.150 nan 0.000 0.458 217 T N -3.845 110.731 114.554 0.036 0.000 3.200 217 T HA 0.454 4.804 4.350 0.000 0.000 0.284 217 T C 0.163 174.879 174.700 0.027 0.000 1.009 217 T CA -0.401 61.717 62.100 0.029 0.000 0.907 217 T CB -0.096 68.786 68.868 0.023 0.000 1.120 217 T HN 0.314 nan 8.240 nan 0.000 0.534 218 R N 0.575 121.088 120.500 0.023 0.000 2.538 218 R HA 0.665 5.005 4.340 0.000 0.000 0.292 218 R C -1.456 174.832 176.300 -0.020 0.000 1.008 218 R CA -0.232 55.873 56.100 0.008 0.000 0.896 218 R CB 1.821 32.119 30.300 -0.003 0.000 1.187 218 R HN 0.143 nan 8.270 nan 0.000 0.440 219 S N 1.918 117.597 115.700 -0.036 0.000 2.600 219 S HA 0.642 5.112 4.470 0.000 0.000 0.300 219 S C -1.366 173.068 174.600 -0.277 0.000 1.087 219 S CA -0.771 57.328 58.200 -0.169 0.000 0.965 219 S CB 1.815 64.949 63.200 -0.110 0.000 1.089 219 S HN 0.545 nan 8.310 nan 0.000 0.496 220 R N 1.273 121.461 120.500 -0.520 0.000 2.502 220 R HA 0.522 4.862 4.340 0.000 0.000 0.298 220 R C -2.363 173.464 176.300 -0.787 0.000 1.018 220 R CA -0.304 55.481 56.100 -0.524 0.000 0.899 220 R CB 0.199 30.293 30.300 -0.343 0.000 1.181 220 R HN 0.624 nan 8.270 nan 0.000 0.444 221 Y N 3.351 123.426 120.300 -0.375 0.000 2.509 221 Y HA 0.585 5.135 4.550 0.000 0.000 0.341 221 Y C -0.749 174.904 175.900 -0.411 0.000 1.038 221 Y CA -0.556 57.399 58.100 -0.240 0.000 1.089 221 Y CB 1.842 40.356 38.460 0.091 0.000 1.241 221 Y HN 0.451 nan 8.280 nan 0.000 0.468 222 Y N 0.133 120.469 120.300 0.061 0.000 2.534 222 Y HA 0.666 5.216 4.550 0.000 0.000 0.345 222 Y C -0.721 175.013 175.900 -0.277 0.000 1.031 222 Y CA -1.395 56.630 58.100 -0.125 0.000 1.022 222 Y CB 2.154 40.288 38.460 -0.543 0.000 1.292 222 Y HN 0.397 nan 8.280 nan 0.000 0.459 223 V N -0.512 119.362 119.914 -0.066 0.000 2.971 223 V HA 0.532 4.652 4.120 0.000 0.000 0.309 223 V C -1.025 174.992 176.094 -0.127 0.000 1.130 223 V CA -1.121 61.039 62.300 -0.234 0.000 0.964 223 V CB 1.834 33.415 31.823 -0.402 0.000 1.029 223 V HN 0.849 nan 8.190 nan 0.000 0.427 224 Q N 2.041 121.806 119.800 -0.059 0.000 2.313 224 Q HA 0.610 4.950 4.340 0.000 0.000 0.266 224 Q C -0.575 175.414 176.000 -0.019 0.000 0.989 224 Q CA -0.215 55.615 55.803 0.044 0.000 0.890 224 Q CB 1.535 30.279 28.738 0.009 0.000 1.200 224 Q HN 1.290 nan 8.270 nan 0.000 0.396 225 V N 1.242 121.180 119.914 0.040 0.000 3.040 225 V HA 0.695 4.815 4.120 0.000 0.000 0.312 225 V C -2.754 173.423 176.094 0.137 0.000 1.115 225 V CA -2.675 59.634 62.300 0.015 0.000 0.998 225 V CB 1.501 33.222 31.823 -0.170 0.000 1.042 225 V HN 0.732 nan 8.190 nan 0.000 0.433 226 P HA 0.388 nan 4.420 nan 0.000 0.272 226 P C 0.857 178.244 177.300 0.146 0.000 1.230 226 P CA -0.290 62.913 63.100 0.173 0.000 0.788 226 P CB 0.645 32.441 31.700 0.161 0.000 0.949 227 L N 0.587 121.885 121.223 0.125 0.000 2.362 227 L HA -0.121 4.219 4.340 0.000 0.000 0.219 227 L C 1.904 178.829 176.870 0.093 0.000 1.134 227 L CA 1.569 56.465 54.840 0.094 0.000 0.807 227 L CB -1.033 41.063 42.059 0.061 0.000 0.927 227 L HN 0.505 nan 8.230 nan 0.000 0.447 228 T N -4.065 110.552 114.554 0.105 0.000 3.118 228 T HA 0.008 4.358 4.350 0.000 0.000 0.260 228 T C 0.747 175.526 174.700 0.130 0.000 1.139 228 T CA 0.009 62.171 62.100 0.104 0.000 1.085 228 T CB -0.202 68.726 68.868 0.100 0.000 0.934 228 T HN 0.067 nan 8.240 nan 0.000 0.518 229 E N 2.038 122.333 120.200 0.159 0.000 2.338 229 E HA 0.361 4.711 4.350 0.000 0.000 0.272 229 E C -0.407 176.305 176.600 0.187 0.000 1.029 229 E CA -0.071 56.463 56.400 0.224 0.000 0.872 229 E CB 1.062 30.925 29.700 0.271 0.000 1.015 229 E HN 0.525 nan 8.360 nan 0.000 0.417 230 K N 1.189 121.724 120.400 0.226 0.000 2.159 230 K HA 0.214 4.534 4.320 0.000 0.000 0.266 230 K C 0.905 177.651 176.600 0.244 0.000 0.975 230 K CA -0.513 55.880 56.287 0.176 0.000 0.865 230 K CB 2.104 34.684 32.500 0.133 0.000 1.087 230 K HN 0.151 nan 8.250 nan 0.000 0.446 231 V N 2.966 122.978 119.914 0.164 0.000 2.720 231 V HA -0.179 3.941 4.120 0.000 0.000 0.256 231 V C 1.531 177.739 176.094 0.189 0.000 1.082 231 V CA 1.814 64.213 62.300 0.165 0.000 1.101 231 V CB -0.396 31.471 31.823 0.074 0.000 0.693 231 V HN 0.811 nan 8.190 nan 0.000 0.479 232 E N -1.114 119.172 120.200 0.143 0.000 2.502 232 E HA -0.127 4.223 4.350 0.000 0.000 0.194 232 E C 0.903 177.563 176.600 0.100 0.000 1.062 232 E CA 0.771 57.233 56.400 0.103 0.000 0.867 232 E CB -0.195 29.545 29.700 0.067 0.000 0.888 232 E HN 0.582 nan 8.360 nan 0.000 0.510 233 D N -0.386 120.104 120.400 0.151 0.000 2.350 233 D HA 0.050 4.690 4.640 0.000 0.000 0.213 233 D C -0.791 175.442 176.300 -0.111 0.000 1.031 233 D CA 0.270 54.291 54.000 0.035 0.000 0.861 233 D CB 0.065 40.904 40.800 0.065 0.000 0.926 233 D HN 0.166 nan 8.370 nan 0.000 0.520 234 W N 1.788 123.104 121.300 0.026 0.000 2.363 234 W HA 0.326 4.986 4.660 0.000 0.000 0.314 234 W C 0.277 176.805 176.519 0.015 0.000 0.994 234 W CA -0.844 56.521 57.345 0.032 0.000 1.449 234 W CB 0.568 30.063 29.460 0.058 0.000 1.248 234 W HN -0.254 nan 8.180 nan 0.000 0.409 235 S N 0.365 116.130 115.700 0.109 0.000 2.624 235 S HA 0.137 4.607 4.470 0.000 0.000 0.263 235 S C 0.974 175.640 174.600 0.110 0.000 1.287 235 S CA -0.251 57.998 58.200 0.083 0.000 0.990 235 S CB 1.397 64.618 63.200 0.035 0.000 0.950 235 S HN 0.423 nan 8.310 nan 0.000 0.561 236 D N 0.700 121.148 120.400 0.080 0.000 2.104 236 D HA -0.123 4.517 4.640 0.000 0.000 0.194 236 D C 1.801 178.195 176.300 0.157 0.000 0.994 236 D CA 1.676 55.714 54.000 0.063 0.000 0.830 236 D CB -0.509 40.385 40.800 0.157 0.000 0.959 236 D HN 0.849 nan 8.370 nan 0.000 0.452 237 E N 0.486 120.807 120.200 0.202 0.000 2.065 237 E HA -0.261 4.089 4.350 0.000 0.000 0.201 237 E C 2.175 178.875 176.600 0.167 0.000 1.016 237 E CA 1.139 57.667 56.400 0.213 0.000 0.818 237 E CB 0.047 29.815 29.700 0.113 0.000 0.749 237 E HN 0.080 nan 8.360 nan 0.000 0.453 238 R N -0.688 119.870 120.500 0.096 0.000 2.120 238 R HA -0.154 4.186 4.340 0.000 0.000 0.234 238 R C 2.267 178.666 176.300 0.166 0.000 1.123 238 R CA 1.340 57.466 56.100 0.043 0.000 0.975 238 R CB -0.314 29.918 30.300 -0.114 0.000 0.866 238 R HN 0.242 nan 8.270 nan 0.000 0.446 239 F N -0.377 119.607 119.950 0.056 0.000 2.128 239 F HA -0.121 4.406 4.527 0.000 0.000 0.295 239 F C 1.394 177.094 175.800 -0.167 0.000 1.100 239 F CA 1.469 59.441 58.000 -0.047 0.000 1.260 239 F CB -0.292 38.508 39.000 -0.334 0.000 1.009 239 F HN 0.036 nan 8.300 nan 0.000 0.476 240 W N 0.426 121.827 121.300 0.170 0.000 2.358 240 W HA -0.188 4.472 4.660 0.000 0.000 0.303 240 W C 2.544 178.995 176.519 -0.114 0.000 1.208 240 W CA 1.508 58.851 57.345 -0.003 0.000 1.274 240 W CB -1.071 28.403 29.460 0.024 0.000 1.138 240 W HN -0.158 nan 8.180 nan 0.000 0.515 241 T N -0.025 114.614 114.554 0.143 0.000 2.720 241 T HA -0.264 4.086 4.350 0.000 0.000 0.268 241 T C 1.421 176.094 174.700 -0.046 0.000 1.037 241 T CA 1.819 63.941 62.100 0.037 0.000 1.144 241 T CB -0.352 68.533 68.868 0.027 0.000 0.864 241 T HN 0.032 nan 8.240 nan 0.000 0.444 242 E N 0.887 121.041 120.200 -0.076 0.000 2.106 242 E HA -0.005 4.345 4.350 0.000 0.000 0.192 242 E C 2.003 178.439 176.600 -0.273 0.000 0.984 242 E CA 0.547 56.875 56.400 -0.120 0.000 0.806 242 E CB -0.538 29.174 29.700 0.019 0.000 0.750 242 E HN 0.330 nan 8.360 nan 0.000 0.458 243 L N 0.432 121.403 121.223 -0.419 0.000 2.005 243 L HA -0.171 4.169 4.340 0.000 0.000 0.207 243 L C 2.008 178.713 176.870 -0.276 0.000 1.072 243 L CA 1.776 56.348 54.840 -0.446 0.000 0.744 243 L CB -0.405 41.333 42.059 -0.535 0.000 0.895 243 L HN 0.144 nan 8.230 nan 0.000 0.433 244 K N -0.100 120.196 120.400 -0.174 0.000 2.074 244 K HA -0.200 4.120 4.320 0.000 0.000 0.209 244 K C 2.043 178.540 176.600 -0.173 0.000 1.048 244 K CA 1.703 57.908 56.287 -0.137 0.000 0.926 244 K CB -0.265 32.189 32.500 -0.077 0.000 0.713 244 K HN 0.469 nan 8.250 nan 0.000 0.444 245 A N 1.127 123.840 122.820 -0.178 0.000 2.019 245 A HA -0.158 4.162 4.320 0.000 0.000 0.219 245 A C 1.753 179.090 177.584 -0.411 0.000 1.164 245 A CA 1.310 53.223 52.037 -0.206 0.000 0.644 245 A CB -0.259 18.659 19.000 -0.137 0.000 0.805 245 A HN 0.246 nan 8.150 nan 0.000 0.449 246 R N -1.245 118.978 120.500 -0.463 0.000 2.334 246 R HA 0.363 4.703 4.340 0.000 0.000 0.216 246 R C -0.382 175.625 176.300 -0.488 0.000 0.905 246 R CA -0.134 55.538 56.100 -0.714 0.000 1.064 246 R CB 0.073 30.103 30.300 -0.449 0.000 1.046 246 R HN 0.381 nan 8.270 nan 0.000 0.508 247 L N 1.008 122.039 121.223 -0.320 0.000 2.334 247 L HA 0.474 4.814 4.340 0.000 0.000 0.270 247 L C -2.244 174.546 176.870 -0.133 0.000 1.018 247 L CA -2.594 52.130 54.840 -0.193 0.000 0.811 247 L CB 1.069 43.034 42.059 -0.156 0.000 1.271 247 L HN -0.304 nan 8.230 nan 0.000 0.443 248 P HA 0.009 nan 4.420 nan 0.000 0.266 248 P C 0.195 177.463 177.300 -0.054 0.000 1.195 248 P CA 0.063 63.133 63.100 -0.050 0.000 0.768 248 P CB 0.898 32.578 31.700 -0.033 0.000 0.838 249 A N 4.347 127.139 122.820 -0.046 0.000 1.927 249 A HA -0.266 4.054 4.320 0.000 0.000 0.220 249 A C 1.906 179.465 177.584 -0.042 0.000 1.185 249 A CA 1.998 54.008 52.037 -0.045 0.000 0.639 249 A CB -1.006 17.973 19.000 -0.035 0.000 0.820 249 A HN 0.710 nan 8.150 nan 0.000 0.451 250 E N -0.022 120.158 120.200 -0.034 0.000 2.153 250 E HA -0.118 4.232 4.350 0.000 0.000 0.194 250 E C 1.856 178.439 176.600 -0.028 0.000 0.988 250 E CA 1.664 58.048 56.400 -0.028 0.000 0.811 250 E CB -0.711 28.976 29.700 -0.021 0.000 0.746 250 E HN 0.391 nan 8.360 nan 0.000 0.466 251 V N 1.750 121.645 119.914 -0.031 0.000 2.446 251 V HA -0.052 4.068 4.120 0.000 0.000 0.244 251 V C 2.663 178.728 176.094 -0.048 0.000 1.039 251 V CA 1.431 63.714 62.300 -0.028 0.000 1.045 251 V CB -0.543 31.264 31.823 -0.026 0.000 0.681 251 V HN 0.406 nan 8.190 nan 0.000 0.459 252 A N 1.056 123.837 122.820 -0.065 0.000 1.972 252 A HA -0.230 4.090 4.320 0.000 0.000 0.219 252 A C 2.137 179.676 177.584 -0.076 0.000 1.169 252 A CA 1.806 53.794 52.037 -0.082 0.000 0.635 252 A CB -0.410 18.537 19.000 -0.089 0.000 0.810 252 A HN 0.790 nan 8.150 nan 0.000 0.446 253 E N -0.435 119.728 120.200 -0.061 0.000 2.435 253 E HA -0.013 4.337 4.350 0.000 0.000 0.195 253 E C 1.224 177.788 176.600 -0.059 0.000 1.029 253 E CA 0.651 57.016 56.400 -0.059 0.000 0.865 253 E CB -0.094 29.577 29.700 -0.048 0.000 0.833 253 E HN 0.536 nan 8.360 nan 0.000 0.510 254 K N 0.570 120.938 120.400 -0.053 0.000 2.374 254 K HA 0.156 4.476 4.320 0.000 0.000 0.196 254 K C 0.120 176.686 176.600 -0.057 0.000 1.023 254 K CA -0.403 55.857 56.287 -0.045 0.000 1.103 254 K CB 0.357 32.842 32.500 -0.025 0.000 0.848 254 K HN 0.075 nan 8.250 nan 0.000 0.528 255 L N 1.756 122.928 121.223 -0.084 0.000 2.410 255 L HA 0.058 4.398 4.340 0.000 0.000 0.273 255 L C -0.546 176.216 176.870 -0.180 0.000 1.152 255 L CA 0.209 54.974 54.840 -0.125 0.000 0.855 255 L CB 0.978 42.938 42.059 -0.166 0.000 1.129 255 L HN -0.236 nan 8.230 nan 0.000 0.463 256 V N 5.205 125.002 119.914 -0.195 0.000 2.313 256 V HA 0.353 4.473 4.120 0.000 0.000 0.278 256 V C 0.490 176.319 176.094 -0.441 0.000 1.017 256 V CA -0.283 61.875 62.300 -0.236 0.000 0.823 256 V CB 0.996 32.742 31.823 -0.127 0.000 1.010 256 V HN 0.994 nan 8.190 nan 0.000 0.443 257 T N 2.069 116.217 114.554 -0.677 0.000 2.770 257 T HA 0.852 5.203 4.350 0.000 0.000 0.281 257 T C 0.334 174.588 174.700 -0.742 0.000 0.981 257 T CA 0.060 61.363 62.100 -1.329 0.000 0.955 257 T CB 1.825 69.779 68.868 -1.524 0.000 1.060 257 T HN 1.192 nan 8.240 nan 0.000 0.531 258 G N -0.153 108.287 108.800 -0.601 0.000 2.338 258 G HA2 0.510 4.470 3.960 0.000 0.000 0.295 258 G HA3 0.510 4.470 3.960 0.000 0.000 0.295 258 G C -3.364 171.694 174.900 0.263 0.000 1.461 258 G CA -1.066 43.991 45.100 -0.072 0.000 0.817 258 G HN 0.723 nan 8.290 nan 0.000 0.556 259 P HA 0.323 nan 4.420 nan 0.000 0.272 259 P C 0.209 177.615 177.300 0.175 0.000 1.230 259 P CA -0.013 63.202 63.100 0.192 0.000 0.788 259 P CB 1.176 32.935 31.700 0.098 0.000 0.949 260 S N 1.049 116.809 115.700 0.101 0.000 2.525 260 S HA 0.286 4.756 4.470 0.000 0.000 0.278 260 S C 1.305 175.899 174.600 -0.009 0.000 1.234 260 S CA -0.803 57.406 58.200 0.014 0.000 1.058 260 S CB 0.632 63.769 63.200 -0.106 0.000 0.983 260 S HN 0.339 nan 8.310 nan 0.000 0.495 261 L N 0.572 121.782 121.223 -0.023 0.000 2.102 261 L HA 0.312 4.652 4.340 0.000 0.000 0.202 261 L C 1.389 178.225 176.870 -0.057 0.000 1.076 261 L CA 0.879 55.701 54.840 -0.031 0.000 0.761 261 L CB -0.144 41.898 42.059 -0.029 0.000 0.921 261 L HN 0.701 nan 8.230 nan 0.000 0.444 262 E N 0.471 120.619 120.200 -0.087 0.000 2.343 262 E HA 0.359 4.709 4.350 0.000 0.000 0.270 262 E C -1.446 175.061 176.600 -0.155 0.000 0.895 262 E CA -0.519 55.819 56.400 -0.104 0.000 0.767 262 E CB 2.765 32.405 29.700 -0.099 0.000 1.248 262 E HN -0.111 nan 8.360 nan 0.000 0.440 263 K N 1.952 122.267 120.400 -0.142 0.000 2.616 263 K HA 0.310 4.631 4.320 0.000 0.000 0.255 263 K C -1.850 174.688 176.600 -0.103 0.000 0.995 263 K CA -0.285 55.891 56.287 -0.185 0.000 0.860 263 K CB 0.989 33.374 32.500 -0.191 0.000 1.264 263 K HN 0.631 nan 8.250 nan 0.000 0.451 264 S N 3.259 118.910 115.700 -0.082 0.000 2.570 264 S HA 0.598 5.068 4.470 0.000 0.000 0.270 264 S C -0.751 173.865 174.600 0.025 0.000 1.149 264 S CA -0.969 57.221 58.200 -0.016 0.000 0.837 264 S CB 1.183 64.384 63.200 0.001 0.000 1.124 264 S HN 0.453 nan 8.310 nan 0.000 0.465 265 I N 1.406 122.003 120.570 0.045 0.000 2.378 265 I HA 0.644 4.814 4.170 0.000 0.000 0.291 265 I C -0.008 176.166 176.117 0.095 0.000 0.992 265 I CA -0.812 60.534 61.300 0.076 0.000 1.154 265 I CB 1.628 39.654 38.000 0.043 0.000 1.315 265 I HN 0.913 nan 8.210 nan 0.000 0.448 266 A N 9.090 131.991 122.820 0.136 0.000 2.303 266 A HA 0.750 5.070 4.320 0.000 0.000 0.320 266 A C -2.577 175.027 177.584 0.034 0.000 1.192 266 A CA -1.596 50.487 52.037 0.076 0.000 0.821 266 A CB 0.705 19.746 19.000 0.069 0.000 1.188 266 A HN 0.406 nan 8.150 nan 0.000 0.492 267 P HA 0.351 nan 4.420 nan 0.000 0.278 267 P C -0.940 176.290 177.300 -0.116 0.000 1.238 267 P CA -0.258 62.824 63.100 -0.029 0.000 0.794 267 P CB 1.108 32.795 31.700 -0.022 0.000 0.955 268 L N 4.036 125.184 121.223 -0.124 0.000 2.307 268 L HA 0.561 4.901 4.340 0.000 0.000 0.282 268 L C 1.056 177.939 176.870 0.022 0.000 1.051 268 L CA 0.133 54.867 54.840 -0.177 0.000 0.804 268 L CB 0.622 42.489 42.059 -0.321 0.000 1.197 268 L HN 0.590 nan 8.230 nan 0.000 0.431 269 R N 0.776 121.294 120.500 0.031 0.000 2.712 269 R HA 0.744 5.085 4.340 0.000 0.000 0.272 269 R C -1.640 174.727 176.300 0.113 0.000 1.032 269 R CA -0.708 55.445 56.100 0.090 0.000 0.874 269 R CB 1.322 31.561 30.300 -0.102 0.000 1.256 269 R HN 0.425 nan 8.270 nan 0.000 0.468 270 S N 1.100 116.884 115.700 0.140 0.000 2.500 270 S HA 0.760 5.231 4.470 0.000 0.000 0.301 270 S C -1.723 172.980 174.600 0.172 0.000 1.092 270 S CA -0.558 57.729 58.200 0.145 0.000 1.030 270 S CB 1.134 64.448 63.200 0.189 0.000 1.031 270 S HN 0.463 nan 8.310 nan 0.000 0.483 271 F N 2.685 122.621 119.950 -0.023 0.000 2.623 271 F HA 0.609 5.136 4.527 0.000 0.000 0.323 271 F C -1.887 173.932 175.800 0.031 0.000 1.158 271 F CA -0.423 57.597 58.000 0.035 0.000 1.030 271 F CB 0.928 39.953 39.000 0.043 0.000 1.280 271 F HN 0.371 nan 8.300 nan 0.000 0.474 272 V N 6.376 125.962 119.914 -0.546 0.000 2.808 272 V HA 0.650 4.770 4.120 0.000 0.000 0.308 272 V C -1.322 174.579 176.094 -0.321 0.000 1.099 272 V CA -0.961 61.108 62.300 -0.385 0.000 0.920 272 V CB 1.710 33.164 31.823 -0.615 0.000 1.014 272 V HN 0.693 nan 8.190 nan 0.000 0.425 273 V N 3.437 123.258 119.914 -0.156 0.000 2.628 273 V HA 0.670 4.790 4.120 0.000 0.000 0.306 273 V C -0.672 175.486 176.094 0.106 0.000 1.045 273 V CA -0.094 62.181 62.300 -0.041 0.000 0.905 273 V CB 2.058 33.878 31.823 -0.005 0.000 0.997 273 V HN 1.027 nan 8.190 nan 0.000 0.436 274 E N 7.506 127.807 120.200 0.169 0.000 2.241 274 E HA 0.471 4.822 4.350 0.000 0.000 0.263 274 E C -2.660 174.013 176.600 0.121 0.000 0.882 274 E CA -1.647 54.868 56.400 0.192 0.000 0.769 274 E CB 2.809 32.717 29.700 0.347 0.000 1.185 274 E HN 0.555 nan 8.360 nan 0.000 0.415 275 P HA 0.243 nan 4.420 nan 0.000 0.306 275 P C -0.030 177.338 177.300 0.114 0.000 1.309 275 P CA -0.454 62.713 63.100 0.111 0.000 0.759 275 P CB 0.949 32.713 31.700 0.107 0.000 1.314 276 M N -1.216 118.470 119.600 0.143 0.000 2.549 276 M HA 0.137 4.617 4.480 0.000 0.000 0.273 276 M C 0.508 176.963 176.300 0.259 0.000 1.213 276 M CA 0.343 55.759 55.300 0.193 0.000 0.976 276 M CB -0.188 32.535 32.600 0.204 0.000 1.457 276 M HN 0.332 nan 8.290 nan 0.000 0.485 277 Q N -1.366 118.541 119.800 0.179 0.000 2.648 277 Q HA 0.508 4.848 4.340 0.000 0.000 0.300 277 Q C -1.216 174.817 176.000 0.055 0.000 0.954 277 Q CA -1.103 54.742 55.803 0.070 0.000 0.757 277 Q CB 1.851 30.634 28.738 0.075 0.000 1.482 277 Q HN 0.218 nan 8.270 nan 0.000 0.437 278 H N -0.977 117.971 119.070 -0.204 0.000 3.278 278 H HA 0.430 4.987 4.556 0.000 0.000 0.326 278 H C 0.151 175.358 175.328 -0.201 0.000 1.113 278 H CA 0.983 56.942 56.048 -0.148 0.000 1.553 278 H CB 0.853 30.555 29.762 -0.100 0.000 1.997 278 H HN 1.129 nan 8.280 nan 0.000 0.456 279 G N 4.061 112.576 108.800 -0.474 0.000 2.596 279 G HA2 -0.351 3.609 3.960 0.000 0.000 0.304 279 G HA3 -0.351 3.609 3.960 0.000 0.000 0.304 279 G C 0.611 175.311 174.900 -0.332 0.000 1.189 279 G CA 0.309 45.171 45.100 -0.396 0.000 0.986 279 G HN 0.591 nan 8.290 nan 0.000 0.548 280 R N 0.118 120.478 120.500 -0.233 0.000 2.391 280 R HA 0.304 4.644 4.340 0.000 0.000 0.249 280 R C 0.383 176.556 176.300 -0.211 0.000 0.957 280 R CA 0.048 56.090 56.100 -0.096 0.000 1.093 280 R CB -0.525 29.779 30.300 0.007 0.000 1.156 280 R HN 0.409 nan 8.270 nan 0.000 0.526 281 L N 0.620 121.587 121.223 -0.428 0.000 2.305 281 L HA 0.488 4.828 4.340 0.000 0.000 0.284 281 L C -1.268 175.289 176.870 -0.523 0.000 1.013 281 L CA -0.574 54.089 54.840 -0.296 0.000 0.819 281 L CB 0.809 42.808 42.059 -0.100 0.000 1.227 281 L HN -0.150 nan 8.230 nan 0.000 0.417 282 F N 5.396 125.324 119.950 -0.037 0.000 2.493 282 F HA 0.531 5.058 4.527 0.000 0.000 0.329 282 F C -0.304 175.475 175.800 -0.034 0.000 1.126 282 F CA -0.712 57.222 58.000 -0.110 0.000 0.937 282 F CB 1.440 40.161 39.000 -0.466 0.000 1.146 282 F HN 0.204 nan 8.300 nan 0.000 0.442 283 L N 3.546 124.913 121.223 0.240 0.000 2.326 283 L HA 0.802 5.142 4.340 0.000 0.000 0.278 283 L C 0.008 177.019 176.870 0.235 0.000 1.092 283 L CA -0.655 54.292 54.840 0.178 0.000 0.810 283 L CB 1.211 43.351 42.059 0.135 0.000 1.153 283 L HN 0.783 nan 8.230 nan 0.000 0.439 284 A N 1.977 124.868 122.820 0.119 0.000 2.486 284 A HA 0.827 5.147 4.320 0.000 0.000 0.300 284 A C 0.079 177.656 177.584 -0.012 0.000 1.048 284 A CA 0.143 52.248 52.037 0.114 0.000 0.696 284 A CB 1.557 20.637 19.000 0.133 0.000 1.278 284 A HN 0.984 nan 8.150 nan 0.000 0.405 285 G N 1.440 110.196 108.800 -0.073 0.000 2.539 285 G HA2 -0.207 3.753 3.960 0.000 0.000 0.256 285 G HA3 -0.207 3.753 3.960 0.000 0.000 0.256 285 G C 0.316 175.013 174.900 -0.339 0.000 1.233 285 G CA 0.697 45.720 45.100 -0.128 0.000 0.936 285 G HN 0.815 nan 8.290 nan 0.000 0.571 286 D N 0.730 121.048 120.400 -0.137 0.000 2.311 286 D HA 0.124 4.764 4.640 0.000 0.000 0.212 286 D C 2.623 178.900 176.300 -0.038 0.000 0.972 286 D CA 2.002 55.959 54.000 -0.071 0.000 0.887 286 D CB -0.585 40.224 40.800 0.016 0.000 0.915 286 D HN 0.879 nan 8.370 nan 0.000 0.497 287 A N 0.495 123.271 122.820 -0.074 0.000 1.933 287 A HA -0.016 4.304 4.320 0.000 0.000 0.218 287 A C 2.220 179.802 177.584 -0.003 0.000 1.175 287 A CA 1.972 53.980 52.037 -0.050 0.000 0.628 287 A CB -0.377 18.600 19.000 -0.038 0.000 0.814 287 A HN 0.253 nan 8.150 nan 0.000 0.444 288 A N -1.269 121.497 122.820 -0.091 0.000 2.044 288 A HA 0.417 4.737 4.320 0.000 0.000 0.213 288 A C 0.679 178.320 177.584 0.095 0.000 1.169 288 A CA 1.123 53.149 52.037 -0.018 0.000 0.724 288 A CB -0.148 18.823 19.000 -0.049 0.000 0.840 288 A HN 0.904 nan 8.150 nan 0.000 0.463 289 H N -2.999 116.204 119.070 0.223 0.000 3.068 289 H HA 0.675 5.231 4.556 0.000 0.000 0.342 289 H C -1.470 173.951 175.328 0.155 0.000 1.284 289 H CA -1.331 54.850 56.048 0.222 0.000 1.181 289 H CB 0.333 30.084 29.762 -0.018 0.000 1.898 289 H HN -0.070 nan 8.280 nan 0.000 0.540 290 I N 2.450 123.205 120.570 0.308 0.000 2.509 290 I HA 0.520 4.690 4.170 0.000 0.000 0.293 290 I C -0.092 176.056 176.117 0.051 0.000 1.020 290 I CA -1.050 60.299 61.300 0.081 0.000 1.088 290 I CB 1.732 39.635 38.000 -0.161 0.000 1.267 290 I HN 0.719 nan 8.210 nan 0.000 0.430 291 V N 3.490 123.404 119.914 -0.001 0.000 2.769 291 V HA 0.703 4.823 4.120 0.000 0.000 0.312 291 V C -2.748 173.286 176.094 -0.100 0.000 1.061 291 V CA -2.483 59.803 62.300 -0.023 0.000 0.931 291 V CB 1.711 33.521 31.823 -0.021 0.000 1.010 291 V HN 0.485 nan 8.190 nan 0.000 0.433 292 P HA 0.234 nan 4.420 nan 0.000 0.266 292 P C -2.050 175.022 177.300 -0.380 0.000 1.195 292 P CA -1.111 61.800 63.100 -0.316 0.000 0.768 292 P CB 0.146 31.612 31.700 -0.389 0.000 0.838 293 P HA -0.144 nan 4.420 nan 0.000 0.225 293 P C 0.925 178.030 177.300 -0.325 0.000 1.148 293 P CA 1.309 64.074 63.100 -0.558 0.000 0.779 293 P CB -0.485 30.683 31.700 -0.887 0.000 0.780 294 T N -0.283 114.062 114.554 -0.348 0.000 2.714 294 T HA -0.160 4.190 4.350 0.000 0.000 0.268 294 T C 1.960 176.743 174.700 0.138 0.000 1.036 294 T CA 1.993 64.145 62.100 0.087 0.000 1.148 294 T CB -0.984 67.840 68.868 -0.073 0.000 0.856 294 T HN 0.286 nan 8.240 nan 0.000 0.462 295 G N -0.253 108.543 108.800 -0.006 0.000 3.126 295 G HA2 0.436 4.397 3.960 0.000 0.000 0.224 295 G HA3 0.436 4.397 3.960 0.000 0.000 0.224 295 G C 0.710 175.674 174.900 0.106 0.000 1.142 295 G CA 0.237 45.357 45.100 0.033 0.000 0.759 295 G HN 0.794 nan 8.290 nan 0.000 0.550 296 A N 0.159 123.040 122.820 0.102 0.000 2.739 296 A HA -0.152 4.168 4.320 0.000 0.000 0.296 296 A C 1.564 179.151 177.584 0.005 0.000 1.488 296 A CA 1.407 53.481 52.037 0.063 0.000 0.746 296 A CB -1.455 17.595 19.000 0.082 0.000 1.047 296 A HN 0.300 nan 8.150 nan 0.000 0.477 297 K N -1.184 119.227 120.400 0.018 0.000 2.360 297 K HA 0.151 4.471 4.320 0.000 0.000 0.196 297 K C 2.075 178.685 176.600 0.016 0.000 1.049 297 K CA 0.893 57.191 56.287 0.019 0.000 1.049 297 K CB -0.172 32.356 32.500 0.046 0.000 0.881 297 K HN 0.624 nan 8.250 nan 0.000 0.542 298 G N 2.197 111.008 108.800 0.018 0.000 2.511 298 G HA2 -0.254 3.707 3.960 0.000 0.000 0.216 298 G HA3 -0.254 3.707 3.960 0.000 0.000 0.216 298 G C 1.429 176.368 174.900 0.066 0.000 1.218 298 G CA 0.676 45.802 45.100 0.044 0.000 0.788 298 G HN 0.230 nan 8.290 nan 0.000 0.560 299 L N 1.259 122.513 121.223 0.052 0.000 2.131 299 L HA 0.017 4.357 4.340 0.000 0.000 0.210 299 L C 2.213 179.124 176.870 0.068 0.000 1.092 299 L CA 1.740 56.615 54.840 0.059 0.000 0.759 299 L CB -0.690 41.400 42.059 0.052 0.000 0.903 299 L HN 0.166 nan 8.230 nan 0.000 0.435 300 N N -0.575 118.161 118.700 0.059 0.000 2.270 300 N HA -0.126 4.614 4.740 0.000 0.000 0.181 300 N C 1.894 177.432 175.510 0.047 0.000 1.016 300 N CA 1.324 54.414 53.050 0.067 0.000 0.870 300 N CB -0.093 38.425 38.487 0.053 0.000 0.979 300 N HN 0.410 nan 8.380 nan 0.000 0.431 301 L N 0.780 122.020 121.223 0.029 0.000 2.156 301 L HA -0.007 4.333 4.340 0.000 0.000 0.208 301 L C 2.397 179.311 176.870 0.073 0.000 1.095 301 L CA 0.406 55.240 54.840 -0.010 0.000 0.770 301 L CB -0.274 41.743 42.059 -0.069 0.000 0.914 301 L HN 0.093 nan 8.230 nan 0.000 0.439 302 A N 0.001 122.895 122.820 0.124 0.000 1.898 302 A HA -0.150 4.170 4.320 0.000 0.000 0.216 302 A C 2.514 180.145 177.584 0.079 0.000 1.181 302 A CA 1.531 53.636 52.037 0.113 0.000 0.620 302 A CB -0.563 18.489 19.000 0.086 0.000 0.819 302 A HN 0.396 nan 8.150 nan 0.000 0.442 303 A N 0.579 123.444 122.820 0.075 0.000 1.883 303 A HA -0.151 4.169 4.320 0.000 0.000 0.217 303 A C 2.516 180.135 177.584 0.058 0.000 1.186 303 A CA 2.586 54.683 52.037 0.100 0.000 0.624 303 A CB -1.102 17.992 19.000 0.157 0.000 0.822 303 A HN 0.960 nan 8.150 nan 0.000 0.444 304 S N 0.120 115.752 115.700 -0.112 0.000 2.402 304 S HA -0.167 4.303 4.470 0.000 0.000 0.229 304 S C 1.389 175.889 174.600 -0.167 0.000 1.021 304 S CA 1.351 59.296 58.200 -0.424 0.000 0.974 304 S CB -0.481 62.223 63.200 -0.826 0.000 0.800 304 S HN 0.540 nan 8.310 nan 0.000 0.484 305 D N 1.695 122.078 120.400 -0.028 0.000 2.097 305 D HA -0.003 4.637 4.640 0.000 0.000 0.197 305 D C 2.146 178.562 176.300 0.193 0.000 0.984 305 D CA 0.943 55.000 54.000 0.095 0.000 0.826 305 D CB -0.649 40.258 40.800 0.177 0.000 0.973 305 D HN 0.292 nan 8.370 nan 0.000 0.460 306 V N 0.665 120.661 119.914 0.137 0.000 2.490 306 V HA -0.200 3.920 4.120 0.000 0.000 0.250 306 V C 2.548 178.742 176.094 0.166 0.000 1.061 306 V CA 1.745 64.123 62.300 0.131 0.000 1.064 306 V CB -0.283 31.595 31.823 0.091 0.000 0.670 306 V HN 0.176 nan 8.190 nan 0.000 0.461 307 S N -0.797 115.003 115.700 0.167 0.000 2.371 307 S HA -0.169 4.301 4.470 0.000 0.000 0.224 307 S C 2.098 176.818 174.600 0.201 0.000 1.029 307 S CA 2.036 60.381 58.200 0.241 0.000 0.978 307 S CB -0.240 63.127 63.200 0.279 0.000 0.833 307 S HN 0.669 nan 8.310 nan 0.000 0.466 308 T N 2.788 117.419 114.554 0.130 0.000 2.821 308 T HA -0.016 4.334 4.350 0.000 0.000 0.267 308 T C 1.657 176.440 174.700 0.138 0.000 1.046 308 T CA 1.221 63.386 62.100 0.109 0.000 1.139 308 T CB -0.387 68.513 68.868 0.054 0.000 0.871 308 T HN 0.259 nan 8.240 nan 0.000 0.454 309 L N 0.771 122.105 121.223 0.185 0.000 2.056 309 L HA 0.009 4.349 4.340 0.000 0.000 0.207 309 L C 2.130 178.958 176.870 -0.069 0.000 1.078 309 L CA 1.657 56.464 54.840 -0.055 0.000 0.749 309 L CB -1.163 40.802 42.059 -0.158 0.000 0.901 309 L HN 0.348 nan 8.230 nan 0.000 0.433 310 Y N 0.631 120.897 120.300 -0.056 0.000 2.114 310 Y HA -0.240 4.310 4.550 0.000 0.000 0.284 310 Y C 2.675 178.557 175.900 -0.030 0.000 1.143 310 Y CA 2.019 60.098 58.100 -0.035 0.000 1.135 310 Y CB -0.475 37.990 38.460 0.010 0.000 0.980 310 Y HN 0.139 nan 8.280 nan 0.000 0.499 311 R N 0.077 120.366 120.500 -0.353 0.000 2.105 311 R HA -0.137 4.203 4.340 0.000 0.000 0.239 311 R C 2.348 178.487 176.300 -0.268 0.000 1.135 311 R CA 1.831 57.681 56.100 -0.417 0.000 0.967 311 R CB -0.444 29.745 30.300 -0.185 0.000 0.861 311 R HN 0.414 nan 8.270 nan 0.000 0.442 312 L N 0.169 121.274 121.223 -0.196 0.000 2.156 312 L HA -0.115 4.225 4.340 0.000 0.000 0.208 312 L C 2.120 178.837 176.870 -0.254 0.000 1.095 312 L CA 0.882 55.603 54.840 -0.198 0.000 0.770 312 L CB -0.224 41.714 42.059 -0.203 0.000 0.914 312 L HN 0.210 nan 8.230 nan 0.000 0.439 313 L N -0.761 120.302 121.223 -0.267 0.000 2.217 313 L HA -0.176 4.164 4.340 0.000 0.000 0.211 313 L C 2.426 179.263 176.870 -0.055 0.000 1.107 313 L CA 0.717 55.429 54.840 -0.213 0.000 0.783 313 L CB -0.227 41.767 42.059 -0.108 0.000 0.919 313 L HN 0.274 nan 8.230 nan 0.000 0.442 314 L N -0.191 120.952 121.223 -0.134 0.000 2.017 314 L HA -0.225 4.115 4.340 0.000 0.000 0.208 314 L C 2.662 179.501 176.870 -0.053 0.000 1.073 314 L CA 1.481 56.265 54.840 -0.092 0.000 0.745 314 L CB -0.264 41.640 42.059 -0.259 0.000 0.894 314 L HN 0.222 nan 8.230 nan 0.000 0.432 315 K N -0.397 119.940 120.400 -0.105 0.000 2.147 315 K HA -0.165 4.155 4.320 0.000 0.000 0.205 315 K C 2.053 178.611 176.600 -0.071 0.000 1.049 315 K CA 1.296 57.536 56.287 -0.077 0.000 0.936 315 K CB -0.192 32.255 32.500 -0.088 0.000 0.722 315 K HN 0.327 nan 8.250 nan 0.000 0.446 316 A N 0.593 123.339 122.820 -0.123 0.000 1.897 316 A HA -0.135 4.185 4.320 0.000 0.000 0.215 316 A C 1.777 179.263 177.584 -0.164 0.000 1.181 316 A CA 1.192 53.120 52.037 -0.181 0.000 0.620 316 A CB -0.451 18.345 19.000 -0.341 0.000 0.821 316 A HN 0.192 nan 8.150 nan 0.000 0.443 317 Y N -1.049 119.261 120.300 0.017 0.000 2.190 317 Y HA 0.075 4.626 4.550 0.000 0.000 0.290 317 Y C 2.569 178.478 175.900 0.015 0.000 1.115 317 Y CA 1.345 59.468 58.100 0.039 0.000 1.107 317 Y CB -0.629 37.858 38.460 0.045 0.000 1.033 317 Y HN 0.206 nan 8.280 nan 0.000 0.502 318 R N 0.514 121.123 120.500 0.181 0.000 2.091 318 R HA -0.179 4.161 4.340 0.000 0.000 0.238 318 R C 1.100 177.429 176.300 0.049 0.000 1.136 318 R CA 2.150 58.303 56.100 0.088 0.000 0.959 318 R CB -0.097 30.233 30.300 0.049 0.000 0.856 318 R HN 0.436 nan 8.270 nan 0.000 0.437 319 E N -2.104 118.112 120.200 0.027 0.000 2.526 319 E HA 0.154 4.504 4.350 0.000 0.000 0.208 319 E C 0.498 177.102 176.600 0.006 0.000 0.997 319 E CA 0.338 56.744 56.400 0.010 0.000 0.961 319 E CB 1.305 31.001 29.700 -0.007 0.000 1.030 319 E HN 0.564 nan 8.360 nan 0.000 0.483 320 G N 2.555 111.361 108.800 0.009 0.000 2.175 320 G HA2 -0.370 3.590 3.960 0.000 0.000 0.265 320 G HA3 -0.370 3.590 3.960 0.000 0.000 0.265 320 G C 0.443 175.333 174.900 -0.015 0.000 0.979 320 G CA 0.167 45.267 45.100 0.000 0.000 0.663 320 G HN 0.203 nan 8.290 nan 0.000 0.533 321 R N 0.778 121.262 120.500 -0.027 0.000 4.138 321 R HA 0.347 4.687 4.340 0.000 0.000 0.206 321 R C 1.859 178.131 176.300 -0.046 0.000 1.667 321 R CA 0.299 56.381 56.100 -0.030 0.000 1.481 321 R CB 0.013 30.295 30.300 -0.030 0.000 1.388 321 R HN 0.258 nan 8.270 nan 0.000 0.776 322 G N 1.117 109.896 108.800 -0.035 0.000 2.598 322 G HA2 -0.208 3.752 3.960 0.000 0.000 0.215 322 G HA3 -0.208 3.752 3.960 0.000 0.000 0.215 322 G C 0.856 175.753 174.900 -0.006 0.000 1.131 322 G CA 0.110 45.191 45.100 -0.031 0.000 0.785 322 G HN 0.403 nan 8.290 nan 0.000 0.539 323 E N 0.363 120.563 120.200 -0.001 0.000 2.418 323 E HA 0.055 4.405 4.350 0.000 0.000 0.197 323 E C 2.060 178.667 176.600 0.011 0.000 1.026 323 E CA 0.127 56.535 56.400 0.014 0.000 0.862 323 E CB -0.184 29.523 29.700 0.012 0.000 0.799 323 E HN 0.426 nan 8.360 nan 0.000 0.518 324 L N 0.089 121.303 121.223 -0.015 0.000 2.395 324 L HA -0.010 4.330 4.340 0.000 0.000 0.218 324 L C 1.782 178.645 176.870 -0.012 0.000 1.130 324 L CA 0.393 55.223 54.840 -0.017 0.000 0.826 324 L CB -0.200 41.834 42.059 -0.041 0.000 0.941 324 L HN 0.170 nan 8.230 nan 0.000 0.451 325 L N -0.489 120.717 121.223 -0.028 0.000 2.362 325 L HA -0.138 4.202 4.340 0.000 0.000 0.219 325 L C 2.416 179.393 176.870 0.179 0.000 1.134 325 L CA 0.694 55.522 54.840 -0.019 0.000 0.807 325 L CB -0.342 41.672 42.059 -0.075 0.000 0.927 325 L HN 0.258 nan 8.230 nan 0.000 0.447 326 E N 0.303 120.584 120.200 0.135 0.000 2.268 326 E HA -0.124 4.227 4.350 0.000 0.000 0.195 326 E C 1.802 178.483 176.600 0.135 0.000 0.995 326 E CA 0.697 57.181 56.400 0.141 0.000 0.836 326 E CB 0.084 29.834 29.700 0.085 0.000 0.763 326 E HN 0.526 nan 8.360 nan 0.000 0.491 327 R N -0.418 120.148 120.500 0.111 0.000 2.317 327 R HA 0.017 4.357 4.340 0.000 0.000 0.208 327 R C 1.806 178.164 176.300 0.096 0.000 0.914 327 R CA -0.130 56.018 56.100 0.080 0.000 1.060 327 R CB -0.136 30.188 30.300 0.040 0.000 1.015 327 R HN 0.170 nan 8.270 nan 0.000 0.498 328 Y N 2.117 122.439 120.300 0.037 0.000 2.081 328 Y HA -0.314 4.236 4.550 0.000 0.000 0.280 328 Y C 2.219 178.153 175.900 0.058 0.000 1.163 328 Y CA 1.971 60.088 58.100 0.029 0.000 1.135 328 Y CB -0.290 38.205 38.460 0.058 0.000 0.970 328 Y HN -0.096 nan 8.280 nan 0.000 0.498 329 S N 0.368 116.070 115.700 0.003 0.000 2.382 329 S HA -0.186 4.284 4.470 0.000 0.000 0.228 329 S C 2.268 176.816 174.600 -0.087 0.000 1.027 329 S CA 1.007 59.155 58.200 -0.086 0.000 0.991 329 S CB -0.880 62.369 63.200 0.081 0.000 0.823 329 S HN 0.665 nan 8.310 nan 0.000 0.469 330 A N 1.532 124.335 122.820 -0.028 0.000 1.877 330 A HA -0.066 4.255 4.320 0.000 0.000 0.216 330 A C 2.087 179.640 177.584 -0.052 0.000 1.186 330 A CA 1.315 53.341 52.037 -0.019 0.000 0.620 330 A CB -0.753 18.249 19.000 0.004 0.000 0.822 330 A HN 0.461 nan 8.150 nan 0.000 0.443 331 I N -0.621 119.901 120.570 -0.080 0.000 2.142 331 I HA -0.337 3.833 4.170 0.000 0.000 0.240 331 I C 2.607 178.639 176.117 -0.142 0.000 1.078 331 I CA 1.351 62.595 61.300 -0.094 0.000 1.343 331 I CB -0.479 37.469 38.000 -0.087 0.000 1.046 331 I HN 0.398 nan 8.210 nan 0.000 0.405 332 C N 0.536 119.691 119.300 -0.243 0.000 2.432 332 C HA -0.149 4.311 4.460 0.000 0.000 0.277 332 C C 2.721 177.596 174.990 -0.193 0.000 1.249 332 C CA 0.632 59.486 59.018 -0.274 0.000 1.725 332 C CB -1.037 26.429 27.740 -0.456 0.000 2.028 332 C HN 0.448 nan 8.230 nan 0.000 0.477 333 L N 0.155 121.294 121.223 -0.139 0.000 2.191 333 L HA -0.162 4.178 4.340 0.000 0.000 0.212 333 L C 2.857 179.743 176.870 0.026 0.000 1.103 333 L CA 1.315 56.112 54.840 -0.072 0.000 0.769 333 L CB -0.628 41.456 42.059 0.042 0.000 0.908 333 L HN 0.372 nan 8.230 nan 0.000 0.438 334 R N -0.438 120.065 120.500 0.005 0.000 2.081 334 R HA -0.161 4.179 4.340 0.000 0.000 0.235 334 R C 2.445 178.748 176.300 0.005 0.000 1.131 334 R CA 1.317 57.433 56.100 0.027 0.000 0.960 334 R CB -0.210 30.086 30.300 -0.007 0.000 0.856 334 R HN 0.304 nan 8.270 nan 0.000 0.436 335 R N 0.590 121.051 120.500 -0.064 0.000 2.075 335 R HA -0.003 4.337 4.340 0.000 0.000 0.226 335 R C 2.284 178.508 176.300 -0.127 0.000 1.114 335 R CA 0.957 57.002 56.100 -0.092 0.000 0.972 335 R CB -0.112 30.099 30.300 -0.148 0.000 0.869 335 R HN 0.139 nan 8.270 nan 0.000 0.437 336 I N -0.613 119.823 120.570 -0.223 0.000 2.163 336 I HA -0.329 3.841 4.170 0.000 0.000 0.243 336 I C 1.847 177.762 176.117 -0.336 0.000 1.085 336 I CA 1.629 62.691 61.300 -0.398 0.000 1.347 336 I CB -0.328 37.320 38.000 -0.588 0.000 1.044 336 I HN 0.343 nan 8.210 nan 0.000 0.408 337 W N 1.231 122.433 121.300 -0.163 0.000 2.363 337 W HA -0.164 4.496 4.660 0.000 0.000 0.296 337 W C 2.628 179.098 176.519 -0.082 0.000 1.212 337 W CA 0.831 58.089 57.345 -0.144 0.000 1.260 337 W CB -0.092 29.264 29.460 -0.174 0.000 1.131 337 W HN -0.033 nan 8.180 nan 0.000 0.530 338 K N -0.318 120.176 120.400 0.156 0.000 2.103 338 K HA -0.068 4.252 4.320 0.000 0.000 0.204 338 K C 2.174 178.850 176.600 0.126 0.000 1.052 338 K CA 1.236 57.594 56.287 0.117 0.000 0.945 338 K CB -0.393 32.139 32.500 0.053 0.000 0.722 338 K HN 0.079 nan 8.250 nan 0.000 0.443 339 A N 1.296 124.154 122.820 0.064 0.000 2.014 339 A HA -0.113 4.208 4.320 0.000 0.000 0.218 339 A C 1.788 179.456 177.584 0.140 0.000 1.163 339 A CA 1.092 53.184 52.037 0.092 0.000 0.652 339 A CB -0.094 18.899 19.000 -0.012 0.000 0.808 339 A HN 0.142 nan 8.150 nan 0.000 0.449 340 E N -0.264 119.984 120.200 0.081 0.000 2.107 340 E HA -0.141 4.210 4.350 0.000 0.000 0.191 340 E C 2.184 178.957 176.600 0.287 0.000 0.982 340 E CA 0.654 57.116 56.400 0.102 0.000 0.809 340 E CB -0.271 29.403 29.700 -0.044 0.000 0.756 340 E HN 0.633 nan 8.360 nan 0.000 0.459 341 R N 0.094 120.793 120.500 0.333 0.000 2.075 341 R HA -0.131 4.209 4.340 0.000 0.000 0.232 341 R C 2.282 178.959 176.300 0.627 0.000 1.126 341 R CA 0.939 57.313 56.100 0.457 0.000 0.963 341 R CB -0.352 30.139 30.300 0.318 0.000 0.858 341 R HN 0.101 nan 8.270 nan 0.000 0.435 342 F N 1.489 121.617 119.950 0.296 0.000 2.075 342 F HA -0.133 4.394 4.527 0.000 0.000 0.297 342 F C 2.254 178.221 175.800 0.278 0.000 1.113 342 F CA 1.928 60.086 58.000 0.263 0.000 1.218 342 F CB -0.580 38.501 39.000 0.136 0.000 0.984 342 F HN -0.044 nan 8.300 nan 0.000 0.472 343 S N -0.255 115.543 115.700 0.163 0.000 2.400 343 S HA -0.273 4.197 4.470 0.000 0.000 0.232 343 S C 1.600 176.212 174.600 0.019 0.000 1.025 343 S CA 1.449 59.636 58.200 -0.020 0.000 0.993 343 S CB -1.094 62.134 63.200 0.046 0.000 0.808 343 S HN 0.762 nan 8.310 nan 0.000 0.478 344 W N 0.971 122.299 121.300 0.046 0.000 2.407 344 W HA -0.042 4.618 4.660 0.000 0.000 0.305 344 W C 1.957 178.514 176.519 0.064 0.000 1.196 344 W CA 0.699 58.108 57.345 0.106 0.000 1.311 344 W CB -0.754 28.822 29.460 0.193 0.000 1.135 344 W HN 0.337 nan 8.180 nan 0.000 0.514 345 W N 1.298 122.367 121.300 -0.386 0.000 2.333 345 W HA -0.269 4.391 4.660 0.000 0.000 0.316 345 W C 2.433 178.634 176.519 -0.529 0.000 1.215 345 W CA 3.055 59.983 57.345 -0.695 0.000 1.278 345 W CB -0.812 28.466 29.460 -0.304 0.000 1.154 345 W HN -0.191 nan 8.180 nan 0.000 0.486 346 M N 0.095 119.388 119.600 -0.512 0.000 2.082 346 M HA -0.231 4.249 4.480 0.000 0.000 0.258 346 M C 1.841 177.828 176.300 -0.522 0.000 1.069 346 M CA 2.473 57.384 55.300 -0.648 0.000 1.102 346 M CB -1.762 30.485 32.600 -0.589 0.000 1.336 346 M HN 0.023 nan 8.290 nan 0.000 0.404 347 T N 0.804 115.132 114.554 -0.376 0.000 2.746 347 T HA -0.102 4.249 4.350 0.000 0.000 0.267 347 T C 1.881 176.545 174.700 -0.061 0.000 1.039 347 T CA 1.966 63.945 62.100 -0.202 0.000 1.142 347 T CB -0.376 68.246 68.868 -0.411 0.000 0.866 347 T HN 0.598 nan 8.240 nan 0.000 0.444 348 S N 1.664 117.199 115.700 -0.274 0.000 2.453 348 S HA -0.055 4.415 4.470 0.000 0.000 0.231 348 S C 2.228 176.697 174.600 -0.218 0.000 1.005 348 S CA 0.949 59.061 58.200 -0.146 0.000 0.949 348 S CB -0.737 62.152 63.200 -0.518 0.000 0.774 348 S HN 0.522 nan 8.310 nan 0.000 0.510 349 V N -1.238 118.362 119.914 -0.524 0.000 2.992 349 V HA 0.341 4.461 4.120 0.000 0.000 0.250 349 V C 1.922 177.841 176.094 -0.292 0.000 1.090 349 V CA 0.538 62.535 62.300 -0.505 0.000 1.101 349 V CB -0.833 30.442 31.823 -0.913 0.000 0.743 349 V HN 0.443 nan 8.190 nan 0.000 0.468 350 L N -0.667 120.402 121.223 -0.256 0.000 2.554 350 L HA 0.367 4.707 4.340 0.000 0.000 0.225 350 L C 0.748 177.498 176.870 -0.201 0.000 1.104 350 L CA 0.209 54.951 54.840 -0.163 0.000 0.866 350 L CB -0.217 41.761 42.059 -0.135 0.000 1.047 350 L HN 0.387 nan 8.230 nan 0.000 0.468 351 H N -0.611 118.351 119.070 -0.180 0.000 2.567 351 H HA 0.384 4.941 4.556 0.000 0.000 0.345 351 H C -0.181 175.010 175.328 -0.227 0.000 1.169 351 H CA -0.714 55.118 56.048 -0.361 0.000 1.227 351 H CB 1.186 30.428 29.762 -0.868 0.000 1.607 351 H HN -0.134 nan 8.280 nan 0.000 0.534 352 R N 2.811 123.215 120.500 -0.160 0.000 2.229 352 R HA 0.223 4.563 4.340 0.000 0.000 0.328 352 R C -1.374 174.903 176.300 -0.038 0.000 1.009 352 R CA -0.390 55.703 56.100 -0.012 0.000 0.864 352 R CB 0.115 30.411 30.300 -0.007 0.000 1.085 352 R HN 0.382 nan 8.270 nan 0.000 0.453 353 F N 5.387 125.443 119.950 0.176 0.000 2.397 353 F HA 0.418 4.945 4.527 0.000 0.000 0.331 353 F C -1.404 174.506 175.800 0.185 0.000 1.090 353 F CA -2.262 55.899 58.000 0.268 0.000 1.065 353 F CB 1.297 40.440 39.000 0.238 0.000 1.184 353 F HN 0.454 nan 8.300 nan 0.000 0.499 354 P HA 0.088 nan 4.420 nan 0.000 0.280 354 P C -0.998 176.423 177.300 0.201 0.000 1.244 354 P CA -0.077 63.157 63.100 0.224 0.000 0.784 354 P CB 0.809 32.624 31.700 0.192 0.000 0.913 355 D N -0.267 120.223 120.400 0.150 0.000 2.848 355 D HA -0.095 4.546 4.640 0.000 0.000 0.245 355 D C -0.608 175.768 176.300 0.127 0.000 1.122 355 D CA 1.057 55.129 54.000 0.120 0.000 0.769 355 D CB -1.925 38.936 40.800 0.102 0.000 1.025 355 D HN 0.328 nan 8.370 nan 0.000 0.423 356 T N 1.357 115.991 114.554 0.133 0.000 2.794 356 T HA 0.341 4.691 4.350 0.000 0.000 0.280 356 T C 0.322 175.083 174.700 0.102 0.000 0.987 356 T CA -0.909 61.266 62.100 0.124 0.000 0.993 356 T CB 1.834 70.793 68.868 0.151 0.000 0.939 356 T HN 0.206 nan 8.240 nan 0.000 0.449 357 D N 2.038 122.499 120.400 0.102 0.000 2.383 357 D HA 0.343 4.983 4.640 0.000 0.000 0.248 357 D C 1.420 177.787 176.300 0.111 0.000 1.170 357 D CA -0.694 53.369 54.000 0.105 0.000 0.977 357 D CB 0.756 41.623 40.800 0.111 0.000 1.120 357 D HN 0.432 nan 8.370 nan 0.000 0.481 358 A N 0.617 123.502 122.820 0.109 0.000 1.917 358 A HA -0.209 4.112 4.320 0.000 0.000 0.219 358 A C 1.964 179.618 177.584 0.117 0.000 1.182 358 A CA 1.527 53.623 52.037 0.099 0.000 0.633 358 A CB -1.120 17.937 19.000 0.095 0.000 0.819 358 A HN 0.608 nan 8.150 nan 0.000 0.448 359 F N 1.334 121.302 119.950 0.030 0.000 2.075 359 F HA -0.164 4.363 4.527 0.000 0.000 0.297 359 F C 2.617 178.435 175.800 0.030 0.000 1.113 359 F CA 1.965 59.982 58.000 0.028 0.000 1.218 359 F CB -0.439 38.575 39.000 0.024 0.000 0.984 359 F HN 0.211 nan 8.300 nan 0.000 0.472 360 S N 0.053 115.806 115.700 0.089 0.000 2.359 360 S HA -0.298 4.172 4.470 0.000 0.000 0.224 360 S C 1.896 176.459 174.600 -0.062 0.000 1.035 360 S CA 1.601 59.800 58.200 -0.002 0.000 1.018 360 S CB -0.589 62.656 63.200 0.074 0.000 0.876 360 S HN 0.505 nan 8.310 nan 0.000 0.448 361 Q N 0.441 120.235 119.800 -0.011 0.000 2.077 361 Q HA -0.096 4.244 4.340 0.000 0.000 0.206 361 Q C 2.518 178.489 176.000 -0.047 0.000 0.989 361 Q CA 1.202 57.004 55.803 -0.003 0.000 0.853 361 Q CB -0.050 28.702 28.738 0.024 0.000 0.907 361 Q HN 0.224 nan 8.270 nan 0.000 0.418 362 R N 0.116 120.558 120.500 -0.096 0.000 2.081 362 R HA -0.096 4.244 4.340 0.000 0.000 0.235 362 R C 2.116 178.310 176.300 -0.177 0.000 1.131 362 R CA 0.952 56.978 56.100 -0.124 0.000 0.960 362 R CB -0.465 29.745 30.300 -0.150 0.000 0.856 362 R HN 0.339 nan 8.270 nan 0.000 0.436 363 I N 1.083 121.466 120.570 -0.311 0.000 2.394 363 I HA -0.241 3.929 4.170 0.000 0.000 0.251 363 I C 2.493 178.540 176.117 -0.116 0.000 1.136 363 I CA 1.105 62.244 61.300 -0.268 0.000 1.425 363 I CB -0.941 36.837 38.000 -0.370 0.000 1.079 363 I HN 0.297 nan 8.210 nan 0.000 0.425 364 Q N 0.613 120.354 119.800 -0.099 0.000 2.119 364 Q HA -0.245 4.095 4.340 0.000 0.000 0.201 364 Q C 2.238 178.200 176.000 -0.064 0.000 0.972 364 Q CA 1.530 57.286 55.803 -0.078 0.000 0.847 364 Q CB 0.039 28.748 28.738 -0.048 0.000 0.903 364 Q HN 0.517 nan 8.270 nan 0.000 0.433 365 Q N -0.696 119.090 119.800 -0.024 0.000 2.083 365 Q HA -0.108 4.232 4.340 0.000 0.000 0.198 365 Q C 1.731 177.752 176.000 0.035 0.000 0.969 365 Q CA 1.799 57.625 55.803 0.038 0.000 0.838 365 Q CB 0.200 28.992 28.738 0.090 0.000 0.900 365 Q HN 0.427 nan 8.270 nan 0.000 0.436 366 T N 0.995 115.562 114.554 0.022 0.000 2.867 366 T HA -0.099 4.251 4.350 0.000 0.000 0.268 366 T C 1.411 176.171 174.700 0.100 0.000 1.057 366 T CA 0.875 63.008 62.100 0.053 0.000 1.136 366 T CB -0.064 68.811 68.868 0.011 0.000 0.874 366 T HN 0.287 nan 8.240 nan 0.000 0.466 367 E N 1.105 121.366 120.200 0.102 0.000 2.051 367 E HA -0.052 4.298 4.350 0.000 0.000 0.192 367 E C 2.293 179.071 176.600 0.296 0.000 0.991 367 E CA 0.897 57.470 56.400 0.287 0.000 0.799 367 E CB -0.322 29.518 29.700 0.233 0.000 0.748 367 E HN 0.465 nan 8.360 nan 0.000 0.449 368 L N 0.685 121.886 121.223 -0.037 0.000 2.046 368 L HA -0.189 4.151 4.340 0.000 0.000 0.208 368 L C 2.457 179.173 176.870 -0.257 0.000 1.077 368 L CA 1.182 55.831 54.840 -0.318 0.000 0.747 368 L CB -0.333 41.145 42.059 -0.968 0.000 0.896 368 L HN 0.104 nan 8.230 nan 0.000 0.432 369 E N -0.879 119.255 120.200 -0.111 0.000 2.058 369 E HA -0.282 4.069 4.350 0.000 0.000 0.194 369 E C 1.973 178.646 176.600 0.122 0.000 0.997 369 E CA 1.713 58.191 56.400 0.131 0.000 0.801 369 E CB -0.171 29.656 29.700 0.212 0.000 0.746 369 E HN 0.402 nan 8.360 nan 0.000 0.450 370 Y N -0.047 120.256 120.300 0.006 0.000 2.109 370 Y HA -0.270 4.280 4.550 0.000 0.000 0.285 370 Y C 1.861 177.692 175.900 -0.114 0.000 1.131 370 Y CA 1.589 59.638 58.100 -0.084 0.000 1.121 370 Y CB -0.660 37.684 38.460 -0.194 0.000 0.987 370 Y HN 0.045 nan 8.280 nan 0.000 0.495 371 Y N 0.297 120.535 120.300 -0.104 0.000 2.128 371 Y HA -0.258 4.292 4.550 0.000 0.000 0.284 371 Y C 2.370 178.164 175.900 -0.178 0.000 1.154 371 Y CA 2.048 60.028 58.100 -0.199 0.000 1.149 371 Y CB -0.719 37.797 38.460 0.094 0.000 0.976 371 Y HN 0.127 nan 8.280 nan 0.000 0.505 372 L N -1.393 119.865 121.223 0.058 0.000 2.478 372 L HA -0.015 4.325 4.340 0.000 0.000 0.223 372 L C 2.271 179.146 176.870 0.008 0.000 1.140 372 L CA 0.907 55.774 54.840 0.046 0.000 0.842 372 L CB -0.531 41.576 42.059 0.080 0.000 0.953 372 L HN 0.270 nan 8.230 nan 0.000 0.452 373 G N -1.614 107.152 108.800 -0.058 0.000 2.833 373 G HA2 -0.042 3.919 3.960 0.000 0.000 0.210 373 G HA3 -0.042 3.919 3.960 0.000 0.000 0.210 373 G C 0.615 175.439 174.900 -0.126 0.000 1.139 373 G CA 0.071 45.140 45.100 -0.051 0.000 0.771 373 G HN 0.205 nan 8.290 nan 0.000 0.535 374 S N -0.110 115.415 115.700 -0.292 0.000 2.541 374 S HA 0.324 4.795 4.470 0.000 0.000 0.283 374 S C 1.092 175.578 174.600 -0.190 0.000 1.196 374 S CA -0.448 57.566 58.200 -0.310 0.000 1.062 374 S CB 1.495 64.270 63.200 -0.708 0.000 1.009 374 S HN 0.124 nan 8.310 nan 0.000 0.502 375 E N 3.191 123.327 120.200 -0.107 0.000 2.072 375 E HA -0.089 4.261 4.350 0.000 0.000 0.191 375 E C 2.095 178.658 176.600 -0.061 0.000 0.985 375 E CA 1.430 57.793 56.400 -0.061 0.000 0.801 375 E CB -0.448 29.233 29.700 -0.032 0.000 0.750 375 E HN 0.788 nan 8.360 nan 0.000 0.452 376 A N 0.591 123.369 122.820 -0.071 0.000 2.014 376 A HA -0.003 4.317 4.320 0.000 0.000 0.218 376 A C 2.338 179.888 177.584 -0.057 0.000 1.163 376 A CA 1.567 53.580 52.037 -0.041 0.000 0.652 376 A CB -0.653 18.342 19.000 -0.008 0.000 0.808 376 A HN 0.316 nan 8.150 nan 0.000 0.449 377 G N 0.171 108.855 108.800 -0.193 0.000 2.434 377 G HA2 -0.135 3.826 3.960 0.000 0.000 0.214 377 G HA3 -0.135 3.826 3.960 0.000 0.000 0.214 377 G C 1.519 176.455 174.900 0.060 0.000 1.202 377 G CA 0.967 45.961 45.100 -0.176 0.000 0.788 377 G HN 0.409 nan 8.290 nan 0.000 0.539 378 L N 0.950 122.164 121.223 -0.016 0.000 2.042 378 L HA -0.126 4.214 4.340 0.000 0.000 0.210 378 L C 3.398 180.276 176.870 0.013 0.000 1.076 378 L CA 1.120 55.971 54.840 0.018 0.000 0.749 378 L CB -0.460 41.598 42.059 -0.002 0.000 0.893 378 L HN 0.307 nan 8.230 nan 0.000 0.432 379 A N 0.099 122.918 122.820 -0.002 0.000 1.972 379 A HA -0.224 4.096 4.320 0.000 0.000 0.219 379 A C 2.455 180.027 177.584 -0.020 0.000 1.169 379 A CA 2.202 54.234 52.037 -0.007 0.000 0.635 379 A CB -0.906 18.088 19.000 -0.008 0.000 0.810 379 A HN 0.565 nan 8.150 nan 0.000 0.446 380 T N -1.861 112.684 114.554 -0.016 0.000 2.857 380 T HA -0.021 4.329 4.350 0.000 0.000 0.266 380 T C 1.818 176.440 174.700 -0.130 0.000 1.048 380 T CA 1.335 63.394 62.100 -0.069 0.000 1.139 380 T CB -0.505 68.331 68.868 -0.053 0.000 0.874 380 T HN 0.358 nan 8.240 nan 0.000 0.455 381 I N 1.803 122.331 120.570 -0.071 0.000 2.202 381 I HA -0.020 4.150 4.170 0.000 0.000 0.242 381 I C 3.261 179.392 176.117 0.024 0.000 1.091 381 I CA 1.069 62.394 61.300 0.042 0.000 1.368 381 I CB -0.674 37.405 38.000 0.132 0.000 1.058 381 I HN 0.348 nan 8.210 nan 0.000 0.410 382 A N 1.552 124.383 122.820 0.018 0.000 1.865 382 A HA -0.272 4.048 4.320 0.000 0.000 0.217 382 A C 2.231 179.817 177.584 0.003 0.000 1.191 382 A CA 2.214 54.274 52.037 0.037 0.000 0.623 382 A CB -0.878 18.137 19.000 0.025 0.000 0.826 382 A HN 0.654 nan 8.150 nan 0.000 0.444 383 E N -0.847 119.319 120.200 -0.058 0.000 2.204 383 E HA -0.170 4.181 4.350 0.000 0.000 0.194 383 E C 1.592 178.094 176.600 -0.164 0.000 0.989 383 E CA 1.169 57.522 56.400 -0.079 0.000 0.824 383 E CB -0.355 29.303 29.700 -0.070 0.000 0.756 383 E HN 0.558 nan 8.360 nan 0.000 0.477 384 N N -0.299 118.204 118.700 -0.329 0.000 2.250 384 N HA -0.101 4.639 4.740 0.000 0.000 0.181 384 N C 1.436 176.554 175.510 -0.653 0.000 1.017 384 N CA 0.824 53.476 53.050 -0.662 0.000 0.866 384 N CB -0.149 37.557 38.487 -1.302 0.000 0.985 384 N HN 0.239 nan 8.380 nan 0.000 0.429 385 Y N 2.138 122.154 120.300 -0.474 0.000 2.153 385 Y HA -0.171 4.379 4.550 0.000 0.000 0.289 385 Y C 2.459 178.352 175.900 -0.012 0.000 1.127 385 Y CA 1.376 59.422 58.100 -0.091 0.000 1.131 385 Y CB -0.468 38.052 38.460 0.100 0.000 0.995 385 Y HN -0.109 nan 8.280 nan 0.000 0.505 386 V N -1.422 118.557 119.914 0.110 0.000 2.688 386 V HA 0.146 4.266 4.120 0.000 0.000 0.256 386 V C 0.871 176.959 176.094 -0.009 0.000 1.084 386 V CA 1.046 63.388 62.300 0.070 0.000 1.103 386 V CB -1.440 30.427 31.823 0.074 0.000 0.688 386 V HN 0.736 nan 8.190 nan 0.000 0.480 387 G N 0.040 108.805 108.800 -0.057 0.000 3.363 387 G HA2 0.065 4.026 3.960 0.000 0.000 0.685 387 G HA3 0.065 4.026 3.960 0.000 0.000 0.685 387 G C -1.100 173.788 174.900 -0.020 0.000 1.199 387 G CA -0.386 44.691 45.100 -0.038 0.000 0.946 387 G HN 0.413 nan 8.290 nan 0.000 0.558 388 L N 3.721 124.924 121.223 -0.033 0.000 2.456 388 L HA 0.436 4.777 4.340 0.000 0.000 0.272 388 L C -1.283 175.624 176.870 0.062 0.000 1.189 388 L CA -1.413 53.419 54.840 -0.014 0.000 0.846 388 L CB 0.067 42.105 42.059 -0.036 0.000 1.111 388 L HN 0.440 nan 8.230 nan 0.000 0.475 389 P HA -0.058 nan 4.420 nan 0.000 0.264 389 P C -1.133 176.284 177.300 0.195 0.000 1.183 389 P CA 0.182 63.341 63.100 0.100 0.000 0.763 389 P CB 0.101 31.828 31.700 0.046 0.000 0.807 390 Y N 1.618 121.911 120.300 -0.012 0.000 2.411 390 Y HA 0.093 4.643 4.550 0.000 0.000 0.333 390 Y C 1.518 177.413 175.900 -0.009 0.000 1.186 390 Y CA -0.049 58.046 58.100 -0.008 0.000 1.381 390 Y CB -0.002 38.460 38.460 0.004 0.000 1.273 390 Y HN 0.445 nan 8.280 nan 0.000 0.546 391 E N 0.000 120.263 120.200 0.105 0.000 2.725 391 E HA 0.000 4.350 4.350 0.000 0.000 0.291 391 E CA 0.000 56.432 56.400 0.053 0.000 0.976 391 E CB 0.000 29.702 29.700 0.004 0.000 0.812 391 E HN 0.000 nan 8.360 nan 0.000 0.440