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 1dod_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTQVAIIGA GPSGLLLGQL LHKAGIDNVI LERQTPDYVL GRIRAGVLEQ DATA SEQUENCE GMVDLLREAG VDRRMARDGL VHEGVEIAFA GQRRRIDLKR LSGGKTVTVY DATA SEQUENCE GQTEVTRDLM EAREACGATT VYQAAEVRLH DLQGERPYVT FERDGERLRL DATA SEQUENCE DCDYIAGCDG FHGISRQSIP AERLKVFERV YPFGWLGLLA DTPPVSHELI DATA SEQUENCE YANHPRGFAL CSQRSATRSR YYVQVPLSEK VEDWSDERFW TELKARLPSE DATA SEQUENCE VAEKLVTGPS LEKSIAPLRS FVVEPMQHGR LFLAGDAAHI VPPTGAKGLN DATA SEQUENCE LAASDVSTLY RLLLKAYREG RGELLERYSA ICLRRIWKAE RFSWWMTSVL DATA SEQUENCE HRFPDTDAFS QRIQQTELEY YLGSEAGLAT IAENYVGLPY EEIE 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 0.065 0.000 1.140 1 M CA 0.000 55.336 55.300 0.060 0.000 0.988 1 M CB 0.000 32.665 32.600 0.109 0.000 1.302 2 K N 1.879 122.315 120.400 0.060 0.000 2.498 2 K HA 0.897 5.217 4.320 0.000 0.000 0.254 2 K C -1.713 174.922 176.600 0.058 0.000 0.933 2 K CA -0.176 56.146 56.287 0.058 0.000 0.806 2 K CB 2.786 35.309 32.500 0.039 0.000 1.301 2 K HN 0.691 nan 8.250 nan 0.000 0.432 3 T N 1.024 115.616 114.554 0.064 0.000 2.731 3 T HA 0.293 4.643 4.350 0.000 0.000 0.300 3 T C -0.302 174.439 174.700 0.068 0.000 1.283 3 T CA -0.323 61.811 62.100 0.056 0.000 1.005 3 T CB 1.468 70.370 68.868 0.056 0.000 1.420 3 T HN 0.631 nan 8.240 nan 0.000 0.503 4 Q N -0.207 119.626 119.800 0.055 0.000 2.159 4 Q HA 0.309 4.650 4.340 0.000 0.000 0.194 4 Q C -0.076 176.031 176.000 0.178 0.000 0.968 4 Q CA 0.716 56.577 55.803 0.097 0.000 0.837 4 Q CB 0.432 29.128 28.738 -0.069 0.000 0.920 4 Q HN 0.361 nan 8.270 nan 0.000 0.485 5 V N 1.232 121.219 119.914 0.122 0.000 2.378 5 V HA 0.511 4.631 4.120 0.000 0.000 0.288 5 V C -0.728 175.427 176.094 0.101 0.000 1.016 5 V CA -0.764 61.635 62.300 0.165 0.000 0.840 5 V CB 1.264 33.172 31.823 0.141 0.000 0.994 5 V HN 0.224 nan 8.190 nan 0.000 0.431 6 A N 6.645 129.531 122.820 0.109 0.000 2.328 6 A HA 0.829 5.149 4.320 0.000 0.000 0.284 6 A C -0.459 177.151 177.584 0.044 0.000 1.160 6 A CA -0.303 51.770 52.037 0.060 0.000 0.818 6 A CB 0.238 19.280 19.000 0.070 0.000 1.087 6 A HN 0.789 nan 8.150 nan 0.000 0.504 7 I N 4.015 124.582 120.570 -0.004 0.000 2.410 7 I HA 0.240 4.410 4.170 0.000 0.000 0.286 7 I C -0.804 175.279 176.117 -0.056 0.000 1.009 7 I CA -0.589 60.702 61.300 -0.015 0.000 1.111 7 I CB 1.530 39.517 38.000 -0.022 0.000 1.262 7 I HN 0.403 nan 8.210 nan 0.000 0.443 8 I N 5.434 125.978 120.570 -0.043 0.000 2.312 8 I HA 0.540 4.711 4.170 0.000 0.000 0.291 8 I C 0.734 176.813 176.117 -0.062 0.000 1.031 8 I CA -0.235 61.023 61.300 -0.069 0.000 1.293 8 I CB 0.110 38.078 38.000 -0.053 0.000 1.403 8 I HN 0.821 nan 8.210 nan 0.000 0.484 9 G N 4.734 113.481 108.800 -0.088 0.000 3.233 9 G HA2 0.181 4.141 3.960 0.000 0.000 0.686 9 G HA3 0.181 4.141 3.960 0.000 0.000 0.686 9 G C -0.302 174.560 174.900 -0.063 0.000 1.153 9 G CA -0.388 44.673 45.100 -0.064 0.000 0.853 9 G HN 0.960 nan 8.290 nan 0.000 0.582 10 A N 1.629 124.416 122.820 -0.055 0.000 2.842 10 A HA 0.780 5.100 4.320 0.000 0.000 0.298 10 A C 1.352 178.960 177.584 0.040 0.000 1.293 10 A CA 1.116 53.135 52.037 -0.030 0.000 0.959 10 A CB -0.215 18.736 19.000 -0.081 0.000 1.119 10 A HN 2.074 nan 8.150 nan 0.000 0.564 11 G N -0.115 108.706 108.800 0.035 0.000 2.509 11 G HA2 0.439 4.399 3.960 0.000 0.000 0.269 11 G HA3 0.439 4.399 3.960 0.000 0.000 0.269 11 G C -1.349 173.577 174.900 0.044 0.000 1.416 11 G CA -1.057 44.074 45.100 0.052 0.000 1.052 11 G HN 0.103 nan 8.290 nan 0.000 0.542 12 P HA -0.113 nan 4.420 nan 0.000 0.215 12 P C 2.294 179.619 177.300 0.041 0.000 1.157 12 P CA 2.034 65.161 63.100 0.045 0.000 0.874 12 P CB 0.053 31.784 31.700 0.050 0.000 0.790 13 S N -0.500 115.224 115.700 0.041 0.000 2.359 13 S HA -0.158 4.313 4.470 0.000 0.000 0.222 13 S C 2.237 176.854 174.600 0.028 0.000 1.038 13 S CA 1.806 60.031 58.200 0.041 0.000 1.051 13 S CB -1.661 61.565 63.200 0.042 0.000 0.944 13 S HN 0.299 nan 8.310 nan 0.000 0.433 14 G N 1.474 110.284 108.800 0.016 0.000 2.421 14 G HA2 -0.134 3.826 3.960 0.000 0.000 0.216 14 G HA3 -0.134 3.826 3.960 0.000 0.000 0.216 14 G C 1.387 176.283 174.900 -0.007 0.000 1.171 14 G CA 0.736 45.836 45.100 -0.001 0.000 0.775 14 G HN 0.417 nan 8.290 nan 0.000 0.543 15 L N -0.429 120.793 121.223 -0.001 0.000 2.046 15 L HA -0.034 4.306 4.340 0.000 0.000 0.208 15 L C 2.696 179.563 176.870 -0.004 0.000 1.077 15 L CA 0.512 55.351 54.840 -0.001 0.000 0.747 15 L CB -0.451 41.619 42.059 0.018 0.000 0.896 15 L HN 0.208 nan 8.230 nan 0.000 0.432 16 L N -0.277 120.949 121.223 0.004 0.000 2.017 16 L HA -0.199 4.141 4.340 0.000 0.000 0.208 16 L C 2.326 179.175 176.870 -0.036 0.000 1.073 16 L CA 1.587 56.422 54.840 -0.009 0.000 0.745 16 L CB -0.580 41.487 42.059 0.013 0.000 0.894 16 L HN 0.121 nan 8.230 nan 0.000 0.432 17 L N -0.174 121.042 121.223 -0.012 0.000 2.012 17 L HA -0.058 4.283 4.340 0.000 0.000 0.210 17 L C 2.346 179.204 176.870 -0.020 0.000 1.073 17 L CA 2.214 57.047 54.840 -0.011 0.000 0.748 17 L CB -1.472 40.600 42.059 0.020 0.000 0.891 17 L HN 0.311 nan 8.230 nan 0.000 0.431 18 G N -1.596 107.197 108.800 -0.011 0.000 2.442 18 G HA2 -0.345 3.615 3.960 0.000 0.000 0.219 18 G HA3 -0.345 3.615 3.960 0.000 0.000 0.219 18 G C 1.530 176.434 174.900 0.006 0.000 1.141 18 G CA 0.908 46.006 45.100 -0.003 0.000 0.763 18 G HN 0.467 nan 8.290 nan 0.000 0.554 19 Q N -0.075 119.712 119.800 -0.021 0.000 2.083 19 Q HA 0.159 4.499 4.340 0.000 0.000 0.198 19 Q C 2.573 178.548 176.000 -0.041 0.000 0.969 19 Q CA 0.783 56.579 55.803 -0.013 0.000 0.838 19 Q CB -0.355 28.366 28.738 -0.029 0.000 0.900 19 Q HN 0.505 nan 8.270 nan 0.000 0.436 20 L N -0.442 120.685 121.223 -0.159 0.000 2.017 20 L HA -0.207 4.133 4.340 0.000 0.000 0.208 20 L C 2.259 179.011 176.870 -0.198 0.000 1.073 20 L CA 1.102 55.711 54.840 -0.385 0.000 0.745 20 L CB -0.531 41.035 42.059 -0.823 0.000 0.894 20 L HN 0.269 nan 8.230 nan 0.000 0.432 21 L N -1.184 120.016 121.223 -0.038 0.000 2.017 21 L HA -0.267 4.073 4.340 0.000 0.000 0.208 21 L C 2.679 179.577 176.870 0.046 0.000 1.073 21 L CA 1.393 56.282 54.840 0.082 0.000 0.745 21 L CB -0.732 41.366 42.059 0.065 0.000 0.894 21 L HN 0.323 nan 8.230 nan 0.000 0.432 22 H N 0.648 119.702 119.070 -0.027 0.000 2.290 22 H HA -0.179 4.377 4.556 0.000 0.000 0.298 22 H C 2.227 177.546 175.328 -0.015 0.000 1.087 22 H CA 1.796 57.829 56.048 -0.025 0.000 1.291 22 H CB 0.119 29.865 29.762 -0.026 0.000 1.369 22 H HN 0.062 nan 8.280 nan 0.000 0.492 23 K N -0.443 119.978 120.400 0.035 0.000 2.211 23 K HA -0.069 4.251 4.320 0.000 0.000 0.204 23 K C 1.814 178.395 176.600 -0.032 0.000 1.047 23 K CA 0.857 57.140 56.287 -0.007 0.000 0.935 23 K CB 0.021 32.533 32.500 0.021 0.000 0.728 23 K HN 0.401 nan 8.250 nan 0.000 0.452 24 A N -0.051 122.769 122.820 0.002 0.000 2.275 24 A HA 0.239 4.559 4.320 0.000 0.000 0.212 24 A C 1.223 178.784 177.584 -0.039 0.000 1.201 24 A CA 0.693 52.751 52.037 0.035 0.000 0.843 24 A CB 0.036 19.136 19.000 0.167 0.000 0.873 24 A HN 0.372 nan 8.150 nan 0.000 0.492 25 G N -0.780 107.945 108.800 -0.125 0.000 2.141 25 G HA2 -0.199 3.762 3.960 0.000 0.000 0.242 25 G HA3 -0.199 3.762 3.960 0.000 0.000 0.242 25 G C 0.008 174.811 174.900 -0.161 0.000 0.982 25 G CA 0.189 45.196 45.100 -0.155 0.000 0.662 25 G HN 0.463 nan 8.290 nan 0.000 0.527 26 I N 2.197 122.671 120.570 -0.160 0.000 2.307 26 I HA 0.248 4.418 4.170 0.000 0.000 0.289 26 I C -0.293 175.733 176.117 -0.150 0.000 1.021 26 I CA -0.941 60.219 61.300 -0.234 0.000 1.224 26 I CB 0.813 38.647 38.000 -0.277 0.000 1.376 26 I HN -0.032 nan 8.210 nan 0.000 0.470 27 D N 6.137 126.456 120.400 -0.136 0.000 2.443 27 D HA 0.116 4.756 4.640 0.000 0.000 0.239 27 D C -0.358 175.932 176.300 -0.017 0.000 1.136 27 D CA 0.505 54.484 54.000 -0.036 0.000 0.879 27 D CB 0.735 41.522 40.800 -0.021 0.000 1.195 27 D HN 0.657 nan 8.370 nan 0.000 0.443 28 N N -1.263 117.456 118.700 0.031 0.000 2.405 28 N HA 0.511 5.251 4.740 0.000 0.000 0.274 28 N C -1.800 173.721 175.510 0.017 0.000 1.170 28 N CA -0.918 52.148 53.050 0.027 0.000 0.848 28 N CB 1.400 39.903 38.487 0.027 0.000 1.629 28 N HN 0.063 nan 8.380 nan 0.000 0.481 29 V N 1.516 121.431 119.914 0.001 0.000 2.604 29 V HA 0.515 4.635 4.120 0.000 0.000 0.305 29 V C -0.365 175.684 176.094 -0.075 0.000 1.043 29 V CA -0.679 61.601 62.300 -0.034 0.000 0.888 29 V CB 1.451 33.261 31.823 -0.022 0.000 0.995 29 V HN 0.690 nan 8.190 nan 0.000 0.429 30 I N 5.278 125.773 120.570 -0.125 0.000 2.377 30 I HA 0.461 4.631 4.170 0.000 0.000 0.293 30 I C -0.724 175.232 176.117 -0.269 0.000 0.987 30 I CA -0.505 60.692 61.300 -0.172 0.000 1.185 30 I CB 1.646 39.537 38.000 -0.180 0.000 1.341 30 I HN 0.314 nan 8.210 nan 0.000 0.455 31 L N 5.697 126.753 121.223 -0.278 0.000 2.313 31 L HA 0.502 4.843 4.340 0.000 0.000 0.283 31 L C -0.533 176.166 176.870 -0.285 0.000 1.013 31 L CA -0.512 54.114 54.840 -0.358 0.000 0.816 31 L CB 1.700 43.514 42.059 -0.407 0.000 1.236 31 L HN 0.517 nan 8.230 nan 0.000 0.419 32 E N 2.589 122.607 120.200 -0.303 0.000 2.234 32 E HA 0.282 4.632 4.350 0.000 0.000 0.266 32 E C 0.344 176.888 176.600 -0.094 0.000 0.877 32 E CA -0.584 55.699 56.400 -0.196 0.000 0.758 32 E CB 1.762 31.308 29.700 -0.256 0.000 1.170 32 E HN 0.417 nan 8.360 nan 0.000 0.415 33 R N 2.395 122.854 120.500 -0.068 0.000 2.081 33 R HA -0.052 4.288 4.340 0.000 0.000 0.235 33 R C 0.351 176.622 176.300 -0.049 0.000 1.131 33 R CA 1.212 57.278 56.100 -0.056 0.000 0.960 33 R CB 0.209 30.462 30.300 -0.078 0.000 0.856 33 R HN 0.586 nan 8.270 nan 0.000 0.436 34 Q N 0.034 119.798 119.800 -0.059 0.000 2.189 34 Q HA 0.128 4.468 4.340 0.000 0.000 0.193 34 Q C 0.140 176.204 176.000 0.106 0.000 1.034 34 Q CA 0.070 55.821 55.803 -0.086 0.000 1.062 34 Q CB 0.836 29.422 28.738 -0.252 0.000 1.118 34 Q HN 0.225 nan 8.270 nan 0.000 0.569 35 T N -3.155 111.435 114.554 0.060 0.000 2.927 35 T HA 0.326 4.676 4.350 0.000 0.000 0.281 35 T C -2.002 172.635 174.700 -0.105 0.000 0.998 35 T CA -1.803 60.291 62.100 -0.010 0.000 1.019 35 T CB 0.940 69.805 68.868 -0.004 0.000 1.061 35 T HN 0.147 nan 8.240 nan 0.000 0.518 36 P HA -0.030 nan 4.420 nan 0.000 0.218 36 P C 1.077 178.305 177.300 -0.119 0.000 1.149 36 P CA 0.843 63.688 63.100 -0.426 0.000 0.817 36 P CB 0.053 31.393 31.700 -0.600 0.000 0.785 37 D N -1.576 118.776 120.400 -0.080 0.000 2.117 37 D HA -0.196 4.444 4.640 0.000 0.000 0.198 37 D C 1.861 178.183 176.300 0.038 0.000 0.982 37 D CA 1.197 55.184 54.000 -0.022 0.000 0.828 37 D CB -0.624 40.163 40.800 -0.020 0.000 0.967 37 D HN 0.197 nan 8.370 nan 0.000 0.464 38 Y N 2.188 122.465 120.300 -0.039 0.000 2.181 38 Y HA -0.200 4.350 4.550 0.000 0.000 0.288 38 Y C 2.304 178.205 175.900 0.002 0.000 1.146 38 Y CA 0.849 58.943 58.100 -0.011 0.000 1.164 38 Y CB -0.383 38.079 38.460 0.004 0.000 0.982 38 Y HN -0.248 nan 8.280 nan 0.000 0.515 39 V N -0.370 119.720 119.914 0.293 0.000 2.407 39 V HA -0.262 3.859 4.120 0.000 0.000 0.248 39 V C 2.138 178.289 176.094 0.094 0.000 1.055 39 V CA 1.413 63.841 62.300 0.214 0.000 1.049 39 V CB -0.712 31.225 31.823 0.190 0.000 0.662 39 V HN 0.297 nan 8.190 nan 0.000 0.455 40 L N 1.011 122.260 121.223 0.044 0.000 2.552 40 L HA 0.125 4.465 4.340 0.000 0.000 0.227 40 L C 2.225 179.076 176.870 -0.031 0.000 1.146 40 L CA 1.613 56.453 54.840 0.001 0.000 0.858 40 L CB -1.191 40.859 42.059 -0.014 0.000 0.969 40 L HN 0.329 nan 8.230 nan 0.000 0.451 41 G N -1.140 107.624 108.800 -0.060 0.000 2.813 41 G HA2 -0.061 3.899 3.960 0.000 0.000 0.209 41 G HA3 -0.061 3.899 3.960 0.000 0.000 0.209 41 G C 0.839 175.680 174.900 -0.098 0.000 1.150 41 G CA -0.355 44.680 45.100 -0.108 0.000 0.785 41 G HN 0.239 nan 8.290 nan 0.000 0.535 42 R N 0.538 121.004 120.500 -0.057 0.000 2.347 42 R HA 0.269 4.609 4.340 0.000 0.000 0.304 42 R C 0.659 176.948 176.300 -0.019 0.000 1.072 42 R CA -0.614 55.470 56.100 -0.028 0.000 0.980 42 R CB 1.164 31.479 30.300 0.024 0.000 0.986 42 R HN 0.011 nan 8.270 nan 0.000 0.448 43 I N 2.291 122.850 120.570 -0.018 0.000 2.368 43 I HA -0.046 4.124 4.170 0.000 0.000 0.238 43 I C 1.494 177.622 176.117 0.018 0.000 1.076 43 I CA 0.848 62.139 61.300 -0.015 0.000 1.397 43 I CB -0.766 37.216 38.000 -0.030 0.000 1.141 43 I HN 0.716 nan 8.210 nan 0.000 0.430 44 R N 0.097 120.631 120.500 0.056 0.000 3.726 44 R HA -0.245 4.096 4.340 0.000 0.000 0.510 44 R C 0.696 177.068 176.300 0.120 0.000 0.241 44 R CA 1.088 57.243 56.100 0.092 0.000 1.592 44 R CB -1.956 28.378 30.300 0.058 0.000 0.955 44 R HN 0.429 nan 8.270 nan 0.000 0.585 45 A N 0.097 122.969 122.820 0.087 0.000 2.448 45 A HA 0.445 4.765 4.320 0.000 0.000 0.239 45 A C 1.159 178.786 177.584 0.072 0.000 1.080 45 A CA 0.624 52.715 52.037 0.089 0.000 0.779 45 A CB 0.339 19.376 19.000 0.061 0.000 1.026 45 A HN 0.801 nan 8.150 nan 0.000 0.499 46 G N -0.714 108.136 108.800 0.083 0.000 3.738 46 G HA2 0.426 4.386 3.960 0.000 0.000 0.241 46 G HA3 0.426 4.386 3.960 0.000 0.000 0.241 46 G C -0.452 174.482 174.900 0.056 0.000 1.068 46 G CA 0.289 45.421 45.100 0.053 0.000 0.899 46 G HN 0.690 nan 8.290 nan 0.000 0.519 47 V N 2.366 122.323 119.914 0.072 0.000 2.417 47 V HA 0.564 4.684 4.120 0.000 0.000 0.291 47 V C -0.457 175.671 176.094 0.057 0.000 1.024 47 V CA -0.596 61.742 62.300 0.064 0.000 0.861 47 V CB 1.592 33.473 31.823 0.097 0.000 0.985 47 V HN 0.160 nan 8.190 nan 0.000 0.436 48 L N 4.293 125.552 121.223 0.060 0.000 2.341 48 L HA 0.601 4.941 4.340 0.000 0.000 0.278 48 L C 0.260 177.158 176.870 0.047 0.000 1.005 48 L CA -0.635 54.242 54.840 0.062 0.000 0.818 48 L CB 1.870 43.980 42.059 0.086 0.000 1.259 48 L HN 0.575 nan 8.230 nan 0.000 0.418 49 E N 1.060 121.284 120.200 0.041 0.000 2.392 49 E HA -0.006 4.344 4.350 0.000 0.000 0.256 49 E C 0.245 176.864 176.600 0.032 0.000 1.145 49 E CA -0.254 56.167 56.400 0.035 0.000 0.929 49 E CB 1.060 30.790 29.700 0.051 0.000 0.998 49 E HN 0.472 nan 8.360 nan 0.000 0.442 50 Q N 1.098 120.906 119.800 0.014 0.000 2.124 50 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 50 Q C 1.912 177.873 176.000 -0.065 0.000 0.977 50 Q CA 2.048 57.840 55.803 -0.017 0.000 0.850 50 Q CB -0.445 28.278 28.738 -0.025 0.000 0.901 50 Q HN 0.798 nan 8.270 nan 0.000 0.429 51 G N 0.485 109.228 108.800 -0.096 0.000 2.440 51 G HA2 -0.324 3.636 3.960 0.000 0.000 0.218 51 G HA3 -0.324 3.636 3.960 0.000 0.000 0.218 51 G C 1.418 176.257 174.900 -0.102 0.000 1.154 51 G CA 1.012 45.934 45.100 -0.296 0.000 0.767 51 G HN 0.464 nan 8.290 nan 0.000 0.552 52 M N 0.221 119.862 119.600 0.068 0.000 2.254 52 M HA 0.037 4.517 4.480 0.000 0.000 0.265 52 M C 2.402 178.726 176.300 0.040 0.000 1.066 52 M CA 0.947 56.307 55.300 0.099 0.000 1.123 52 M CB 0.025 32.694 32.600 0.115 0.000 1.388 52 M HN 0.062 nan 8.290 nan 0.000 0.425 53 V N 0.943 120.864 119.914 0.012 0.000 2.407 53 V HA -0.277 3.844 4.120 0.000 0.000 0.248 53 V C 1.714 177.791 176.094 -0.028 0.000 1.055 53 V CA 2.016 64.311 62.300 -0.009 0.000 1.049 53 V CB -0.847 30.966 31.823 -0.016 0.000 0.662 53 V HN 0.488 nan 8.190 nan 0.000 0.455 54 D N -0.406 119.963 120.400 -0.052 0.000 2.183 54 D HA -0.094 4.546 4.640 0.000 0.000 0.203 54 D C 1.949 178.224 176.300 -0.041 0.000 0.969 54 D CA 0.763 54.726 54.000 -0.061 0.000 0.842 54 D CB -0.124 40.615 40.800 -0.101 0.000 0.957 54 D HN 0.286 nan 8.370 nan 0.000 0.484 55 L N 0.553 121.761 121.223 -0.025 0.000 2.083 55 L HA -0.118 4.222 4.340 0.000 0.000 0.209 55 L C 2.011 178.876 176.870 -0.009 0.000 1.083 55 L CA 1.036 55.880 54.840 0.007 0.000 0.752 55 L CB -0.439 41.661 42.059 0.068 0.000 0.899 55 L HN -0.018 nan 8.230 nan 0.000 0.433 56 L N -0.687 120.536 121.223 -0.000 0.000 2.056 56 L HA -0.156 4.185 4.340 0.000 0.000 0.207 56 L C 2.723 179.583 176.870 -0.017 0.000 1.078 56 L CA 1.595 56.434 54.840 -0.002 0.000 0.749 56 L CB -0.976 41.089 42.059 0.010 0.000 0.901 56 L HN 0.299 nan 8.230 nan 0.000 0.433 57 R N -0.330 120.156 120.500 -0.023 0.000 2.081 57 R HA -0.197 4.143 4.340 0.000 0.000 0.235 57 R C 2.258 178.546 176.300 -0.020 0.000 1.131 57 R CA 1.603 57.688 56.100 -0.024 0.000 0.960 57 R CB -0.148 30.136 30.300 -0.028 0.000 0.856 57 R HN 0.448 nan 8.270 nan 0.000 0.436 58 E N -0.386 119.801 120.200 -0.022 0.000 2.153 58 E HA -0.159 4.191 4.350 0.000 0.000 0.194 58 E C 1.341 177.916 176.600 -0.041 0.000 0.988 58 E CA 1.136 57.525 56.400 -0.020 0.000 0.811 58 E CB -0.054 29.640 29.700 -0.011 0.000 0.746 58 E HN 0.491 nan 8.360 nan 0.000 0.466 59 A N 0.014 122.801 122.820 -0.055 0.000 2.238 59 A HA 0.211 4.532 4.320 0.000 0.000 0.208 59 A C 1.671 179.239 177.584 -0.026 0.000 1.177 59 A CA 0.871 52.871 52.037 -0.063 0.000 0.804 59 A CB -0.464 18.494 19.000 -0.069 0.000 0.823 59 A HN 0.459 nan 8.150 nan 0.000 0.482 60 G N -1.651 107.139 108.800 -0.017 0.000 2.160 60 G HA2 -0.198 3.762 3.960 0.000 0.000 0.251 60 G HA3 -0.198 3.762 3.960 0.000 0.000 0.251 60 G C 0.224 175.122 174.900 -0.002 0.000 1.008 60 G CA 0.323 45.420 45.100 -0.006 0.000 0.724 60 G HN 0.932 nan 8.290 nan 0.000 0.514 61 V N 1.354 121.266 119.914 -0.003 0.000 2.611 61 V HA 0.336 4.456 4.120 0.000 0.000 0.286 61 V C 0.667 176.762 176.094 0.002 0.000 1.118 61 V CA 0.325 62.630 62.300 0.008 0.000 1.334 61 V CB 0.694 32.528 31.823 0.018 0.000 1.555 61 V HN 0.554 nan 8.190 nan 0.000 0.594 62 D N -0.088 120.301 120.400 -0.019 0.000 2.520 62 D HA 0.008 4.648 4.640 0.000 0.000 0.223 62 D C 1.568 177.826 176.300 -0.071 0.000 1.186 62 D CA -0.407 53.561 54.000 -0.054 0.000 0.821 62 D CB 0.334 41.100 40.800 -0.056 0.000 1.072 62 D HN 0.305 nan 8.370 nan 0.000 0.518 63 R N 1.406 121.883 120.500 -0.038 0.000 2.080 63 R HA -0.052 4.288 4.340 0.000 0.000 0.236 63 R C 2.183 178.455 176.300 -0.046 0.000 1.137 63 R CA 1.256 57.336 56.100 -0.033 0.000 0.943 63 R CB 0.056 30.351 30.300 -0.009 0.000 0.846 63 R HN 0.020 nan 8.270 nan 0.000 0.431 64 R N -0.103 120.381 120.500 -0.026 0.000 2.092 64 R HA -0.114 4.226 4.340 0.000 0.000 0.231 64 R C 2.382 178.583 176.300 -0.164 0.000 1.119 64 R CA 1.637 57.735 56.100 -0.004 0.000 0.970 64 R CB -0.278 30.092 30.300 0.116 0.000 0.864 64 R HN 0.376 nan 8.270 nan 0.000 0.440 65 M N 0.141 119.506 119.600 -0.392 0.000 2.175 65 M HA -0.078 4.402 4.480 0.000 0.000 0.264 65 M C 2.014 178.041 176.300 -0.456 0.000 1.063 65 M CA 1.683 56.436 55.300 -0.912 0.000 1.119 65 M CB -0.029 32.089 32.600 -0.804 0.000 1.377 65 M HN 0.164 nan 8.290 nan 0.000 0.415 66 A N 0.224 122.902 122.820 -0.237 0.000 2.066 66 A HA -0.152 4.168 4.320 0.000 0.000 0.218 66 A C 2.150 179.678 177.584 -0.093 0.000 1.157 66 A CA 1.442 53.398 52.037 -0.135 0.000 0.670 66 A CB -0.593 18.355 19.000 -0.085 0.000 0.804 66 A HN 0.646 nan 8.150 nan 0.000 0.453 67 R N -0.783 119.664 120.500 -0.088 0.000 2.087 67 R HA -0.033 4.308 4.340 0.000 0.000 0.216 67 R C 0.670 176.966 176.300 -0.007 0.000 1.114 67 R CA 1.330 57.410 56.100 -0.033 0.000 1.002 67 R CB 0.018 30.311 30.300 -0.011 0.000 0.903 67 R HN 0.321 nan 8.270 nan 0.000 0.445 68 D N -0.148 120.252 120.400 -0.000 0.000 2.355 68 D HA 0.094 4.734 4.640 0.000 0.000 0.206 68 D C 0.503 176.878 176.300 0.126 0.000 1.010 68 D CA 0.491 54.547 54.000 0.093 0.000 0.875 68 D CB 0.173 41.101 40.800 0.213 0.000 0.966 68 D HN 0.307 nan 8.370 nan 0.000 0.512 69 G N 0.928 109.725 108.800 -0.005 0.000 2.544 69 G HA2 0.375 4.335 3.960 0.000 0.000 0.242 69 G HA3 0.375 4.335 3.960 0.000 0.000 0.242 69 G C -0.238 174.707 174.900 0.075 0.000 1.247 69 G CA -0.306 44.829 45.100 0.058 0.000 0.840 69 G HN -0.032 nan 8.290 nan 0.000 0.578 70 L N 1.739 123.034 121.223 0.119 0.000 2.307 70 L HA 0.347 4.687 4.340 0.000 0.000 0.284 70 L C 0.200 177.185 176.870 0.192 0.000 1.023 70 L CA -0.873 54.068 54.840 0.168 0.000 0.810 70 L CB 1.256 43.470 42.059 0.258 0.000 1.231 70 L HN 0.155 nan 8.230 nan 0.000 0.423 71 V N 3.549 123.583 119.914 0.200 0.000 2.461 71 V HA 0.299 4.420 4.120 0.000 0.000 0.275 71 V C 0.134 176.426 176.094 0.331 0.000 1.047 71 V CA -0.479 61.935 62.300 0.191 0.000 0.955 71 V CB 0.771 32.660 31.823 0.110 0.000 0.988 71 V HN 0.616 nan 8.190 nan 0.000 0.471 72 H N 3.595 122.713 119.070 0.079 0.000 2.466 72 H HA 0.366 4.922 4.556 0.000 0.000 0.338 72 H C 0.056 175.430 175.328 0.076 0.000 1.091 72 H CA -0.597 55.497 56.048 0.076 0.000 1.207 72 H CB 2.276 32.090 29.762 0.088 0.000 1.466 72 H HN 0.701 nan 8.280 nan 0.000 0.493 73 E N 2.100 122.377 120.200 0.128 0.000 2.476 73 E HA 0.185 4.535 4.350 0.000 0.000 0.199 73 E C 0.640 177.282 176.600 0.070 0.000 1.021 73 E CA -0.257 56.199 56.400 0.092 0.000 0.907 73 E CB 1.390 31.128 29.700 0.063 0.000 0.974 73 E HN 0.682 nan 8.360 nan 0.000 0.489 74 G N 0.759 109.589 108.800 0.051 0.000 2.649 74 G HA2 0.506 4.466 3.960 0.000 0.000 0.290 74 G HA3 0.506 4.466 3.960 0.000 0.000 0.290 74 G C -1.223 173.677 174.900 -0.001 0.000 1.426 74 G CA -0.465 44.645 45.100 0.015 0.000 0.794 74 G HN 0.060 nan 8.290 nan 0.000 0.483 75 V N -2.944 116.953 119.914 -0.029 0.000 3.147 75 V HA 0.847 4.967 4.120 0.000 0.000 0.306 75 V C -0.911 175.195 176.094 0.019 0.000 1.209 75 V CA -1.154 61.145 62.300 -0.002 0.000 1.023 75 V CB 1.901 33.692 31.823 -0.054 0.000 1.059 75 V HN 0.816 nan 8.190 nan 0.000 0.435 76 E N 2.103 122.346 120.200 0.072 0.000 2.207 76 E HA 0.698 5.048 4.350 0.000 0.000 0.270 76 E C -1.342 175.353 176.600 0.159 0.000 0.927 76 E CA -0.862 55.589 56.400 0.085 0.000 0.799 76 E CB 2.817 32.548 29.700 0.053 0.000 1.172 76 E HN 0.653 nan 8.360 nan 0.000 0.404 77 I N 1.731 122.390 120.570 0.149 0.000 2.447 77 I HA 0.430 4.601 4.170 0.000 0.000 0.287 77 I C -0.669 175.582 176.117 0.223 0.000 1.023 77 I CA -0.752 60.661 61.300 0.188 0.000 1.083 77 I CB 1.776 39.860 38.000 0.139 0.000 1.245 77 I HN 0.469 nan 8.210 nan 0.000 0.434 78 A N 7.485 130.428 122.820 0.206 0.000 2.303 78 A HA 0.886 5.207 4.320 0.000 0.000 0.320 78 A C -0.981 176.765 177.584 0.271 0.000 1.192 78 A CA -0.322 51.821 52.037 0.177 0.000 0.821 78 A CB 0.710 19.757 19.000 0.078 0.000 1.188 78 A HN 0.621 nan 8.150 nan 0.000 0.492 79 F N -0.289 119.669 119.950 0.014 0.000 2.628 79 F HA 0.649 5.176 4.527 0.000 0.000 0.309 79 F C 0.288 176.083 175.800 -0.008 0.000 1.108 79 F CA -0.607 57.393 58.000 -0.000 0.000 0.971 79 F CB 1.210 40.209 39.000 -0.001 0.000 1.279 79 F HN 1.716 nan 8.300 nan 0.000 0.441 80 A N 2.000 124.755 122.820 -0.107 0.000 2.640 80 A HA 0.256 4.576 4.320 0.000 0.000 0.300 80 A C 1.919 179.360 177.584 -0.238 0.000 1.499 80 A CA 1.757 53.679 52.037 -0.191 0.000 0.759 80 A CB -2.161 16.722 19.000 -0.195 0.000 1.048 80 A HN 3.107 nan 8.150 nan 0.000 0.450 81 G N -1.889 106.816 108.800 -0.158 0.000 2.363 81 G HA2 -0.288 3.672 3.960 0.000 0.000 0.238 81 G HA3 -0.288 3.672 3.960 0.000 0.000 0.238 81 G C 0.267 175.080 174.900 -0.146 0.000 1.062 81 G CA 1.311 46.337 45.100 -0.123 0.000 0.629 81 G HN 2.202 nan 8.290 nan 0.000 0.514 82 Q N 0.416 120.060 119.800 -0.260 0.000 2.221 82 Q HA 0.756 5.096 4.340 0.000 0.000 0.242 82 Q C -0.393 175.522 176.000 -0.141 0.000 0.940 82 Q CA -0.701 54.972 55.803 -0.218 0.000 0.896 82 Q CB 1.368 29.934 28.738 -0.285 0.000 1.226 82 Q HN 0.490 nan 8.270 nan 0.000 0.463 83 R N 0.949 121.418 120.500 -0.051 0.000 2.439 83 R HA 0.492 4.832 4.340 0.000 0.000 0.310 83 R C -0.727 175.603 176.300 0.050 0.000 0.955 83 R CA -0.791 55.322 56.100 0.022 0.000 0.853 83 R CB 1.665 31.979 30.300 0.022 0.000 1.171 83 R HN 0.436 nan 8.270 nan 0.000 0.449 84 R N 2.510 123.074 120.500 0.107 0.000 2.480 84 R HA 0.348 4.688 4.340 0.000 0.000 0.306 84 R C -0.469 175.885 176.300 0.091 0.000 0.958 84 R CA -0.875 55.291 56.100 0.111 0.000 0.861 84 R CB 2.273 32.681 30.300 0.180 0.000 1.171 84 R HN 0.512 nan 8.270 nan 0.000 0.445 85 R N 3.286 123.824 120.500 0.064 0.000 2.368 85 R HA 0.445 4.785 4.340 0.000 0.000 0.302 85 R C -0.475 175.849 176.300 0.039 0.000 1.002 85 R CA -0.449 55.678 56.100 0.046 0.000 0.929 85 R CB 0.780 31.103 30.300 0.039 0.000 1.073 85 R HN 0.554 nan 8.270 nan 0.000 0.464 86 I N 3.605 124.189 120.570 0.023 0.000 2.330 86 I HA 0.101 4.271 4.170 0.000 0.000 0.289 86 I C -0.251 175.872 176.117 0.011 0.000 1.001 86 I CA -0.547 60.762 61.300 0.016 0.000 1.193 86 I CB 1.557 39.556 38.000 -0.002 0.000 1.345 86 I HN 0.514 nan 8.210 nan 0.000 0.461 87 D N 7.380 127.792 120.400 0.020 0.000 2.435 87 D HA 0.139 4.779 4.640 0.000 0.000 0.230 87 D C 1.063 177.380 176.300 0.029 0.000 1.215 87 D CA 0.069 54.084 54.000 0.025 0.000 0.947 87 D CB 0.860 41.675 40.800 0.025 0.000 1.048 87 D HN 0.478 nan 8.370 nan 0.000 0.512 88 L N 3.211 124.456 121.223 0.037 0.000 2.046 88 L HA -0.165 4.175 4.340 0.000 0.000 0.208 88 L C 2.530 179.433 176.870 0.054 0.000 1.077 88 L CA 1.006 55.879 54.840 0.056 0.000 0.747 88 L CB -0.285 41.832 42.059 0.096 0.000 0.896 88 L HN 0.344 nan 8.230 nan 0.000 0.432 89 K N 0.104 120.536 120.400 0.052 0.000 2.002 89 K HA -0.221 4.099 4.320 0.000 0.000 0.209 89 K C 2.479 179.098 176.600 0.031 0.000 1.048 89 K CA 1.342 57.655 56.287 0.044 0.000 0.930 89 K CB -0.080 32.446 32.500 0.044 0.000 0.714 89 K HN 0.083 nan 8.250 nan 0.000 0.438 90 R N 0.500 121.017 120.500 0.027 0.000 2.073 90 R HA -0.102 4.238 4.340 0.000 0.000 0.234 90 R C 2.153 178.463 176.300 0.017 0.000 1.134 90 R CA 1.139 57.251 56.100 0.020 0.000 0.952 90 R CB -0.271 30.040 30.300 0.018 0.000 0.850 90 R HN 0.241 nan 8.270 nan 0.000 0.433 91 L N 0.910 122.144 121.223 0.018 0.000 2.291 91 L HA -0.058 4.282 4.340 0.000 0.000 0.214 91 L C 2.133 179.010 176.870 0.012 0.000 1.120 91 L CA 1.603 56.452 54.840 0.014 0.000 0.799 91 L CB -0.902 41.165 42.059 0.014 0.000 0.925 91 L HN 0.276 nan 8.230 nan 0.000 0.446 92 S N -1.680 114.031 115.700 0.018 0.000 2.556 92 S HA 0.265 4.736 4.470 0.000 0.000 0.216 92 S C 1.344 175.951 174.600 0.011 0.000 0.970 92 S CA 0.342 58.550 58.200 0.014 0.000 0.912 92 S CB 0.475 63.690 63.200 0.025 0.000 0.790 92 S HN 0.464 nan 8.310 nan 0.000 0.504 93 G N 0.332 109.139 108.800 0.012 0.000 2.142 93 G HA2 0.204 4.164 3.960 0.000 0.000 0.225 93 G HA3 0.204 4.164 3.960 0.000 0.000 0.225 93 G C 0.930 175.837 174.900 0.011 0.000 1.015 93 G CA 0.116 45.221 45.100 0.009 0.000 0.716 93 G HN 1.831 nan 8.290 nan 0.000 0.508 94 G N -1.517 107.293 108.800 0.017 0.000 2.163 94 G HA2 -0.179 3.781 3.960 0.000 0.000 0.213 94 G HA3 -0.179 3.781 3.960 0.000 0.000 0.213 94 G C 0.304 175.218 174.900 0.024 0.000 0.991 94 G CA 0.788 45.900 45.100 0.020 0.000 0.653 94 G HN 0.948 nan 8.290 nan 0.000 0.518 95 K N 0.821 121.238 120.400 0.028 0.000 2.098 95 K HA 0.668 4.988 4.320 0.000 0.000 0.257 95 K C 0.677 177.312 176.600 0.058 0.000 0.999 95 K CA 0.306 56.614 56.287 0.034 0.000 0.924 95 K CB 1.159 33.675 32.500 0.027 0.000 1.028 95 K HN 0.376 nan 8.250 nan 0.000 0.466 96 T N -2.883 111.711 114.554 0.067 0.000 2.804 96 T HA 0.638 4.988 4.350 0.000 0.000 0.290 96 T C -0.478 174.290 174.700 0.112 0.000 1.099 96 T CA -0.955 61.205 62.100 0.101 0.000 1.011 96 T CB 1.102 70.026 68.868 0.094 0.000 1.291 96 T HN 0.370 nan 8.240 nan 0.000 0.523 97 V N -2.071 117.932 119.914 0.150 0.000 3.001 97 V HA 0.893 5.013 4.120 0.000 0.000 0.314 97 V C -0.622 175.528 176.094 0.095 0.000 1.099 97 V CA -0.756 61.621 62.300 0.128 0.000 0.989 97 V CB 1.642 33.579 31.823 0.191 0.000 1.040 97 V HN 1.092 nan 8.190 nan 0.000 0.434 98 T N 2.256 116.843 114.554 0.055 0.000 2.807 98 T HA 0.580 4.930 4.350 0.000 0.000 0.279 98 T C -0.464 174.243 174.700 0.012 0.000 0.993 98 T CA -0.315 61.805 62.100 0.034 0.000 0.970 98 T CB 1.509 70.398 68.868 0.035 0.000 0.950 98 T HN 0.697 nan 8.240 nan 0.000 0.441 99 V N 5.018 124.897 119.914 -0.058 0.000 2.348 99 V HA 0.440 4.561 4.120 0.000 0.000 0.270 99 V C -1.050 175.123 176.094 0.131 0.000 1.037 99 V CA -0.411 61.857 62.300 -0.052 0.000 0.872 99 V CB -0.002 31.666 31.823 -0.260 0.000 1.002 99 V HN 0.823 nan 8.190 nan 0.000 0.464 100 Y N 3.789 124.077 120.300 -0.020 0.000 2.313 100 Y HA 0.581 5.131 4.550 0.000 0.000 0.320 100 Y C 0.444 176.350 175.900 0.009 0.000 1.171 100 Y CA -0.781 57.320 58.100 0.000 0.000 1.093 100 Y CB 1.353 39.817 38.460 0.007 0.000 1.224 100 Y HN 0.708 nan 8.280 nan 0.000 0.421 101 G N 3.810 112.439 108.800 -0.285 0.000 2.559 101 G HA2 0.021 3.982 3.960 0.000 0.000 0.235 101 G HA3 0.021 3.982 3.960 0.000 0.000 0.235 101 G C 0.592 175.372 174.900 -0.199 0.000 1.266 101 G CA 0.127 45.104 45.100 -0.205 0.000 0.847 101 G HN 0.903 nan 8.290 nan 0.000 0.583 102 Q N 0.409 120.163 119.800 -0.077 0.000 2.170 102 Q HA -0.142 4.198 4.340 0.000 0.000 0.203 102 Q C 2.396 178.362 176.000 -0.058 0.000 0.976 102 Q CA 1.943 57.725 55.803 -0.036 0.000 0.858 102 Q CB -0.182 28.561 28.738 0.007 0.000 0.907 102 Q HN 0.659 nan 8.270 nan 0.000 0.433 103 T N 0.680 115.184 114.554 -0.082 0.000 2.708 103 T HA -0.151 4.199 4.350 0.000 0.000 0.266 103 T C 1.368 176.003 174.700 -0.108 0.000 1.037 103 T CA 1.592 63.647 62.100 -0.075 0.000 1.146 103 T CB -0.172 68.648 68.868 -0.081 0.000 0.865 103 T HN 0.342 nan 8.240 nan 0.000 0.435 104 E N 0.651 120.717 120.200 -0.224 0.000 2.072 104 E HA -0.043 4.308 4.350 0.000 0.000 0.191 104 E C 2.354 178.866 176.600 -0.146 0.000 0.985 104 E CA 0.510 56.733 56.400 -0.295 0.000 0.801 104 E CB -0.655 28.593 29.700 -0.754 0.000 0.750 104 E HN 0.231 nan 8.360 nan 0.000 0.452 105 V N 0.712 120.558 119.914 -0.114 0.000 2.343 105 V HA -0.276 3.844 4.120 0.000 0.000 0.247 105 V C 2.096 178.225 176.094 0.058 0.000 1.051 105 V CA 2.205 64.556 62.300 0.086 0.000 1.036 105 V CB -0.797 31.087 31.823 0.101 0.000 0.654 105 V HN 0.345 nan 8.190 nan 0.000 0.451 106 T N -0.352 114.215 114.554 0.022 0.000 2.777 106 T HA -0.209 4.141 4.350 0.000 0.000 0.266 106 T C 2.041 176.763 174.700 0.036 0.000 1.040 106 T CA 1.639 63.760 62.100 0.034 0.000 1.141 106 T CB -0.262 68.624 68.868 0.031 0.000 0.868 106 T HN 0.418 nan 8.240 nan 0.000 0.444 107 R N 1.034 121.545 120.500 0.019 0.000 2.081 107 R HA -0.136 4.204 4.340 0.000 0.000 0.235 107 R C 1.671 177.994 176.300 0.038 0.000 1.131 107 R CA 1.748 57.860 56.100 0.020 0.000 0.960 107 R CB -0.305 29.996 30.300 0.001 0.000 0.856 107 R HN 0.258 nan 8.270 nan 0.000 0.436 108 D N 0.791 121.226 120.400 0.059 0.000 2.117 108 D HA -0.150 4.490 4.640 0.000 0.000 0.197 108 D C 2.033 178.364 176.300 0.053 0.000 0.987 108 D CA 1.113 55.158 54.000 0.074 0.000 0.829 108 D CB -0.169 40.706 40.800 0.125 0.000 0.961 108 D HN 0.271 nan 8.370 nan 0.000 0.460 109 L N -0.159 121.095 121.223 0.051 0.000 2.056 109 L HA -0.075 4.265 4.340 0.000 0.000 0.207 109 L C 2.563 179.452 176.870 0.032 0.000 1.078 109 L CA 0.737 55.598 54.840 0.036 0.000 0.749 109 L CB -0.269 41.812 42.059 0.036 0.000 0.901 109 L HN -0.004 nan 8.230 nan 0.000 0.433 110 M N -0.781 118.847 119.600 0.045 0.000 2.159 110 M HA -0.236 4.244 4.480 0.000 0.000 0.263 110 M C 2.216 178.539 176.300 0.038 0.000 1.063 110 M CA 1.673 57.008 55.300 0.059 0.000 1.110 110 M CB -0.341 32.302 32.600 0.071 0.000 1.374 110 M HN 0.213 nan 8.290 nan 0.000 0.411 111 E N 0.342 120.559 120.200 0.029 0.000 2.047 111 E HA -0.170 4.180 4.350 0.000 0.000 0.191 111 E C 1.993 178.599 176.600 0.010 0.000 0.987 111 E CA 1.278 57.689 56.400 0.019 0.000 0.799 111 E CB 0.023 29.736 29.700 0.022 0.000 0.752 111 E HN 0.485 nan 8.360 nan 0.000 0.449 112 A N 1.025 123.850 122.820 0.009 0.000 1.930 112 A HA -0.177 4.144 4.320 0.000 0.000 0.217 112 A C 2.103 179.669 177.584 -0.031 0.000 1.175 112 A CA 1.460 53.495 52.037 -0.003 0.000 0.627 112 A CB -0.427 18.574 19.000 0.002 0.000 0.815 112 A HN 0.146 nan 8.150 nan 0.000 0.443 113 R N -0.221 120.259 120.500 -0.032 0.000 2.092 113 R HA -0.140 4.200 4.340 0.000 0.000 0.231 113 R C 2.162 178.421 176.300 -0.068 0.000 1.119 113 R CA 1.639 57.696 56.100 -0.073 0.000 0.970 113 R CB -0.228 30.045 30.300 -0.045 0.000 0.864 113 R HN 0.717 nan 8.270 nan 0.000 0.440 114 E N -0.098 120.090 120.200 -0.020 0.000 2.072 114 E HA -0.168 4.182 4.350 0.000 0.000 0.191 114 E C 1.755 178.342 176.600 -0.021 0.000 0.985 114 E CA 1.182 57.577 56.400 -0.009 0.000 0.801 114 E CB -0.127 29.581 29.700 0.013 0.000 0.750 114 E HN 0.430 nan 8.360 nan 0.000 0.452 115 A N 0.864 123.673 122.820 -0.019 0.000 1.908 115 A HA -0.226 4.094 4.320 0.000 0.000 0.218 115 A C 2.537 180.108 177.584 -0.022 0.000 1.181 115 A CA 1.567 53.597 52.037 -0.013 0.000 0.627 115 A CB -1.170 17.828 19.000 -0.004 0.000 0.818 115 A HN 0.714 nan 8.150 nan 0.000 0.445 116 C N -2.255 117.010 119.300 -0.059 0.000 2.522 116 C HA 0.470 4.930 4.460 0.000 0.000 0.271 116 C C 1.963 176.890 174.990 -0.104 0.000 1.425 116 C CA 0.151 59.120 59.018 -0.082 0.000 1.751 116 C CB -1.134 26.490 27.740 -0.194 0.000 1.775 116 C HN 1.760 nan 8.230 nan 0.000 0.557 117 G N 0.534 109.279 108.800 -0.092 0.000 2.148 117 G HA2 0.067 4.027 3.960 0.000 0.000 0.254 117 G HA3 0.067 4.027 3.960 0.000 0.000 0.254 117 G C 0.295 175.143 174.900 -0.087 0.000 0.981 117 G CA 0.426 45.491 45.100 -0.057 0.000 0.670 117 G HN 1.554 nan 8.290 nan 0.000 0.528 118 A N -0.064 122.633 122.820 -0.206 0.000 2.425 118 A HA 0.636 4.956 4.320 0.000 0.000 0.242 118 A C 0.929 178.467 177.584 -0.077 0.000 1.077 118 A CA 1.050 52.981 52.037 -0.178 0.000 0.781 118 A CB 0.278 19.086 19.000 -0.319 0.000 1.020 118 A HN 0.886 nan 8.150 nan 0.000 0.494 119 T N 2.346 116.876 114.554 -0.039 0.000 2.814 119 T HA 0.457 4.807 4.350 0.000 0.000 0.297 119 T C -0.039 174.618 174.700 -0.070 0.000 0.956 119 T CA 0.467 62.548 62.100 -0.032 0.000 1.123 119 T CB 0.216 69.078 68.868 -0.010 0.000 0.902 119 T HN 0.617 nan 8.240 nan 0.000 0.528 120 T N 2.857 117.363 114.554 -0.080 0.000 2.937 120 T HA 0.421 4.771 4.350 0.000 0.000 0.297 120 T C -0.471 174.114 174.700 -0.193 0.000 0.991 120 T CA -0.603 61.383 62.100 -0.191 0.000 0.990 120 T CB 1.303 70.041 68.868 -0.217 0.000 0.991 120 T HN 0.336 nan 8.240 nan 0.000 0.440 121 V N 4.453 124.197 119.914 -0.284 0.000 2.313 121 V HA 0.396 4.516 4.120 0.000 0.000 0.278 121 V C -0.779 175.162 176.094 -0.255 0.000 1.017 121 V CA -0.874 61.314 62.300 -0.186 0.000 0.823 121 V CB -0.132 31.568 31.823 -0.205 0.000 1.010 121 V HN 0.784 nan 8.190 nan 0.000 0.443 122 Y N 2.217 122.494 120.300 -0.038 0.000 2.326 122 Y HA 0.311 4.861 4.550 0.000 0.000 0.324 122 Y C 1.257 177.145 175.900 -0.020 0.000 1.291 122 Y CA -0.219 57.861 58.100 -0.034 0.000 1.348 122 Y CB 0.582 39.033 38.460 -0.016 0.000 1.294 122 Y HN 0.636 nan 8.280 nan 0.000 0.525 123 Q N -0.451 119.438 119.800 0.149 0.000 2.457 123 Q HA -0.228 4.112 4.340 0.000 0.000 0.283 123 Q C -0.736 175.307 176.000 0.071 0.000 1.234 123 Q CA 0.345 56.198 55.803 0.082 0.000 0.877 123 Q CB -1.204 27.585 28.738 0.086 0.000 1.250 123 Q HN 0.632 nan 8.270 nan 0.000 0.481 124 A N 0.210 123.042 122.820 0.020 0.000 2.437 124 A HA 0.651 4.971 4.320 0.000 0.000 0.303 124 A C 0.494 178.117 177.584 0.066 0.000 1.324 124 A CA 0.446 52.505 52.037 0.036 0.000 0.983 124 A CB 0.330 19.188 19.000 -0.236 0.000 1.142 124 A HN 0.498 nan 8.150 nan 0.000 0.541 125 A N 2.400 125.297 122.820 0.128 0.000 2.286 125 A HA 0.620 4.940 4.320 0.000 0.000 0.286 125 A C 0.584 178.231 177.584 0.105 0.000 1.097 125 A CA -0.361 51.727 52.037 0.085 0.000 0.821 125 A CB -0.075 18.965 19.000 0.066 0.000 1.076 125 A HN 0.986 nan 8.150 nan 0.000 0.490 126 E N -0.582 119.653 120.200 0.059 0.000 2.183 126 E HA -0.134 4.216 4.350 0.000 0.000 0.196 126 E C -0.359 176.292 176.600 0.085 0.000 1.364 126 E CA 0.675 57.108 56.400 0.054 0.000 0.700 126 E CB -1.629 28.102 29.700 0.051 0.000 1.106 126 E HN 0.464 nan 8.360 nan 0.000 0.347 127 V N 1.911 121.866 119.914 0.070 0.000 2.585 127 V HA 0.136 4.256 4.120 0.000 0.000 0.296 127 V C 0.863 176.970 176.094 0.022 0.000 1.035 127 V CA 0.419 62.769 62.300 0.082 0.000 1.084 127 V CB 0.865 32.695 31.823 0.012 0.000 0.953 127 V HN 0.229 nan 8.190 nan 0.000 0.483 128 R N 4.085 124.598 120.500 0.020 0.000 2.750 128 R HA 0.623 4.963 4.340 0.000 0.000 0.281 128 R C -1.541 174.556 176.300 -0.338 0.000 0.972 128 R CA -0.986 55.021 56.100 -0.154 0.000 0.912 128 R CB 2.002 32.216 30.300 -0.143 0.000 1.187 128 R HN 0.384 nan 8.270 nan 0.000 0.464 129 L N 3.156 124.077 121.223 -0.504 0.000 2.329 129 L HA 0.484 4.825 4.340 0.000 0.000 0.279 129 L C -0.007 176.396 176.870 -0.778 0.000 1.014 129 L CA -0.225 54.330 54.840 -0.475 0.000 0.814 129 L CB 1.062 42.984 42.059 -0.227 0.000 1.257 129 L HN 0.459 nan 8.230 nan 0.000 0.424 130 H N 1.305 120.144 119.070 -0.386 0.000 2.928 130 H HA 0.283 4.840 4.556 0.000 0.000 0.371 130 H C -0.733 174.365 175.328 -0.384 0.000 1.186 130 H CA -0.830 54.916 56.048 -0.502 0.000 1.134 130 H CB 1.636 30.761 29.762 -1.062 0.000 1.824 130 H HN 0.486 nan 8.280 nan 0.000 0.554 131 D N 0.931 121.297 120.400 -0.056 0.000 2.689 131 D HA -0.163 4.477 4.640 0.000 0.000 0.237 131 D C 1.133 177.423 176.300 -0.017 0.000 1.148 131 D CA 0.372 54.381 54.000 0.015 0.000 0.656 131 D CB -1.018 39.856 40.800 0.124 0.000 1.050 131 D HN 0.468 nan 8.370 nan 0.000 0.426 132 L N -0.448 120.751 121.223 -0.041 0.000 2.191 132 L HA -0.199 4.141 4.340 0.000 0.000 0.212 132 L C 2.141 178.928 176.870 -0.137 0.000 1.103 132 L CA 1.282 56.078 54.840 -0.073 0.000 0.769 132 L CB -0.218 41.824 42.059 -0.027 0.000 0.908 132 L HN 0.324 nan 8.230 nan 0.000 0.438 133 Q N -0.608 119.120 119.800 -0.120 0.000 2.282 133 Q HA 0.160 4.500 4.340 0.000 0.000 0.206 133 Q C 1.089 177.049 176.000 -0.066 0.000 0.878 133 Q CA -0.015 55.706 55.803 -0.136 0.000 0.944 133 Q CB 0.667 29.321 28.738 -0.140 0.000 1.100 133 Q HN 0.443 nan 8.270 nan 0.000 0.509 134 G N 0.728 109.508 108.800 -0.034 0.000 2.553 134 G HA2 -0.000 3.960 3.960 0.000 0.000 0.278 134 G HA3 -0.000 3.960 3.960 0.000 0.000 0.278 134 G C 0.599 175.482 174.900 -0.029 0.000 1.349 134 G CA -0.307 44.786 45.100 -0.012 0.000 1.037 134 G HN 0.016 nan 8.290 nan 0.000 0.508 135 E N -0.402 119.785 120.200 -0.022 0.000 2.318 135 E HA -0.001 4.349 4.350 0.000 0.000 0.193 135 E C 0.634 177.202 176.600 -0.053 0.000 0.998 135 E CA 0.575 56.949 56.400 -0.044 0.000 0.859 135 E CB 0.341 30.023 29.700 -0.031 0.000 0.812 135 E HN 0.373 nan 8.360 nan 0.000 0.492 136 R N 1.496 121.991 120.500 -0.007 0.000 2.443 136 R HA 0.273 4.613 4.340 0.000 0.000 0.287 136 R C -2.468 173.893 176.300 0.102 0.000 1.425 136 R CA -1.399 54.714 56.100 0.022 0.000 1.300 136 R CB 1.270 31.588 30.300 0.030 0.000 1.129 136 R HN -0.017 nan 8.270 nan 0.000 0.577 137 P HA 0.103 nan 4.420 nan 0.000 0.276 137 P C -1.200 176.234 177.300 0.224 0.000 1.252 137 P CA -0.263 62.898 63.100 0.103 0.000 0.802 137 P CB 0.672 32.383 31.700 0.018 0.000 1.035 138 Y N -2.109 118.251 120.300 0.100 0.000 2.625 138 Y HA 0.711 5.261 4.550 0.000 0.000 0.338 138 Y C -1.572 174.460 175.900 0.220 0.000 1.123 138 Y CA -1.478 56.700 58.100 0.129 0.000 1.046 138 Y CB 0.658 39.172 38.460 0.089 0.000 1.299 138 Y HN 0.082 nan 8.280 nan 0.000 0.464 139 V N 1.774 121.894 119.914 0.343 0.000 2.604 139 V HA 0.732 4.852 4.120 0.000 0.000 0.305 139 V C -0.498 175.862 176.094 0.442 0.000 1.043 139 V CA -0.347 62.126 62.300 0.289 0.000 0.888 139 V CB 1.963 33.912 31.823 0.211 0.000 0.995 139 V HN 1.031 nan 8.190 nan 0.000 0.429 140 T N 1.540 116.352 114.554 0.430 0.000 2.887 140 T HA 0.920 5.270 4.350 0.000 0.000 0.288 140 T C -0.822 174.100 174.700 0.370 0.000 1.021 140 T CA -0.549 61.758 62.100 0.345 0.000 1.000 140 T CB 1.915 70.974 68.868 0.318 0.000 1.034 140 T HN 0.775 nan 8.240 nan 0.000 0.467 141 F N -1.341 118.661 119.950 0.086 0.000 2.831 141 F HA 0.822 5.350 4.527 0.000 0.000 0.318 141 F C -1.348 174.475 175.800 0.039 0.000 1.174 141 F CA -1.359 56.670 58.000 0.049 0.000 0.918 141 F CB 1.190 40.208 39.000 0.030 0.000 1.364 141 F HN 0.579 nan 8.300 nan 0.000 0.475 142 E N 0.855 121.176 120.200 0.203 0.000 2.224 142 E HA 0.454 4.804 4.350 0.000 0.000 0.265 142 E C -1.447 175.257 176.600 0.173 0.000 0.878 142 E CA -1.013 55.431 56.400 0.074 0.000 0.759 142 E CB 2.772 32.506 29.700 0.058 0.000 1.164 142 E HN 0.577 nan 8.360 nan 0.000 0.414 143 R N 2.806 123.369 120.500 0.105 0.000 2.388 143 R HA 0.114 4.455 4.340 0.000 0.000 0.314 143 R C -1.163 175.175 176.300 0.064 0.000 0.959 143 R CA -0.362 55.819 56.100 0.136 0.000 0.851 143 R CB 0.332 30.746 30.300 0.189 0.000 1.168 143 R HN 0.687 nan 8.270 nan 0.000 0.472 144 D N 2.788 123.223 120.400 0.059 0.000 2.686 144 D HA -0.212 4.428 4.640 0.000 0.000 0.235 144 D C 0.701 177.014 176.300 0.022 0.000 1.160 144 D CA 1.363 55.386 54.000 0.037 0.000 0.645 144 D CB -1.304 39.517 40.800 0.035 0.000 1.039 144 D HN 0.959 nan 8.370 nan 0.000 0.423 145 G N -0.457 108.355 108.800 0.019 0.000 2.336 145 G HA2 -0.333 3.627 3.960 0.000 0.000 0.233 145 G HA3 -0.333 3.627 3.960 0.000 0.000 0.233 145 G C 0.075 174.971 174.900 -0.007 0.000 1.053 145 G CA 0.290 45.394 45.100 0.007 0.000 0.625 145 G HN 1.084 nan 8.290 nan 0.000 0.511 146 E N 0.601 120.791 120.200 -0.017 0.000 2.249 146 E HA 0.692 5.042 4.350 0.000 0.000 0.280 146 E C -0.043 176.508 176.600 -0.081 0.000 1.016 146 E CA -0.981 55.394 56.400 -0.042 0.000 0.830 146 E CB 1.375 31.049 29.700 -0.043 0.000 1.081 146 E HN 0.278 nan 8.360 nan 0.000 0.395 147 R N 3.423 123.867 120.500 -0.093 0.000 2.234 147 R HA 0.324 4.664 4.340 0.000 0.000 0.324 147 R C -0.960 175.205 176.300 -0.225 0.000 1.054 147 R CA -0.134 55.881 56.100 -0.142 0.000 0.912 147 R CB 0.334 30.586 30.300 -0.079 0.000 1.030 147 R HN 0.614 nan 8.270 nan 0.000 0.455 148 L N 3.616 124.573 121.223 -0.444 0.000 2.333 148 L HA 0.644 4.984 4.340 0.000 0.000 0.269 148 L C 0.007 176.596 176.870 -0.468 0.000 1.010 148 L CA -1.177 53.359 54.840 -0.506 0.000 0.818 148 L CB 1.978 43.605 42.059 -0.720 0.000 1.306 148 L HN 0.529 nan 8.230 nan 0.000 0.430 149 R N 1.768 122.143 120.500 -0.208 0.000 2.562 149 R HA 0.697 5.037 4.340 0.000 0.000 0.298 149 R C -1.743 174.616 176.300 0.099 0.000 0.961 149 R CA -0.701 55.394 56.100 -0.008 0.000 0.881 149 R CB 1.824 32.102 30.300 -0.037 0.000 1.159 149 R HN 0.507 nan 8.270 nan 0.000 0.450 150 L N 3.856 125.233 121.223 0.257 0.000 2.343 150 L HA 0.455 4.796 4.340 0.000 0.000 0.278 150 L C -1.354 175.650 176.870 0.224 0.000 0.996 150 L CA -0.286 54.706 54.840 0.255 0.000 0.831 150 L CB 1.802 44.076 42.059 0.357 0.000 1.232 150 L HN 0.676 nan 8.230 nan 0.000 0.413 151 D N 4.329 124.817 120.400 0.147 0.000 2.225 151 D HA 0.623 5.263 4.640 0.000 0.000 0.249 151 D C -0.457 175.912 176.300 0.115 0.000 1.052 151 D CA 0.129 54.209 54.000 0.134 0.000 0.909 151 D CB 1.769 42.605 40.800 0.059 0.000 1.186 151 D HN 0.833 nan 8.370 nan 0.000 0.431 152 C N -0.473 118.893 119.300 0.109 0.000 3.293 152 C HA 0.404 4.864 4.460 0.000 0.000 0.362 152 C C 0.475 175.484 174.990 0.031 0.000 1.539 152 C CA -0.655 58.415 59.018 0.087 0.000 1.201 152 C CB 1.298 29.104 27.740 0.110 0.000 1.770 152 C HN 0.499 nan 8.230 nan 0.000 0.440 153 D N -0.676 119.728 120.400 0.006 0.000 2.338 153 D HA 0.225 4.865 4.640 0.000 0.000 0.224 153 D C -0.354 175.659 176.300 -0.479 0.000 0.967 153 D CA 1.605 55.453 54.000 -0.254 0.000 0.896 153 D CB 0.116 40.781 40.800 -0.225 0.000 1.028 153 D HN 0.680 nan 8.370 nan 0.000 0.493 154 Y N -0.590 119.809 120.300 0.164 0.000 2.581 154 Y HA 0.531 5.081 4.550 0.000 0.000 0.345 154 Y C -0.306 175.687 175.900 0.154 0.000 1.036 154 Y CA -0.977 57.235 58.100 0.186 0.000 1.042 154 Y CB 2.081 40.684 38.460 0.238 0.000 1.289 154 Y HN -0.342 nan 8.280 nan 0.000 0.471 155 I N 1.864 122.634 120.570 0.333 0.000 2.466 155 I HA 0.680 4.850 4.170 0.000 0.000 0.289 155 I C -0.750 175.495 176.117 0.214 0.000 1.026 155 I CA -1.037 60.380 61.300 0.195 0.000 1.078 155 I CB 1.888 39.947 38.000 0.099 0.000 1.249 155 I HN 0.713 nan 8.210 nan 0.000 0.429 156 A N 4.455 127.362 122.820 0.145 0.000 2.258 156 A HA 0.688 5.008 4.320 0.000 0.000 0.316 156 A C 0.296 177.920 177.584 0.067 0.000 1.279 156 A CA -0.533 51.576 52.037 0.120 0.000 0.876 156 A CB 0.684 19.726 19.000 0.071 0.000 1.170 156 A HN 0.873 nan 8.150 nan 0.000 0.520 157 G N 0.924 109.763 108.800 0.065 0.000 2.530 157 G HA2 0.405 4.366 3.960 0.000 0.000 0.313 157 G HA3 0.405 4.366 3.960 0.000 0.000 0.313 157 G C 0.078 174.993 174.900 0.024 0.000 0.971 157 G CA -0.145 44.971 45.100 0.027 0.000 1.237 157 G HN 0.754 nan 8.290 nan 0.000 0.446 158 C N 2.700 122.005 119.300 0.009 0.000 2.638 158 C HA 0.188 4.648 4.460 0.000 0.000 0.282 158 C C 0.968 175.954 174.990 -0.006 0.000 1.473 158 C CA -0.955 58.068 59.018 0.008 0.000 1.781 158 C CB -0.547 27.201 27.740 0.012 0.000 2.780 158 C HN 0.814 nan 8.230 nan 0.000 0.531 159 D N 0.126 120.517 120.400 -0.016 0.000 2.336 159 D HA 0.338 4.978 4.640 0.000 0.000 0.228 159 D C 1.106 177.399 176.300 -0.013 0.000 1.120 159 D CA 0.611 54.598 54.000 -0.021 0.000 0.839 159 D CB -0.181 40.597 40.800 -0.036 0.000 0.932 159 D HN 0.513 nan 8.370 nan 0.000 0.509 160 G N 0.321 109.116 108.800 -0.007 0.000 2.796 160 G HA2 -0.341 3.619 3.960 0.000 0.000 0.226 160 G HA3 -0.341 3.619 3.960 0.000 0.000 0.226 160 G C 0.228 175.117 174.900 -0.019 0.000 1.381 160 G CA -0.237 44.870 45.100 0.012 0.000 0.867 160 G HN 0.139 nan 8.290 nan 0.000 0.552 161 F N 0.391 120.224 119.950 -0.195 0.000 2.161 161 F HA -0.012 4.516 4.527 0.000 0.000 0.300 161 F C 2.366 177.890 175.800 -0.459 0.000 1.089 161 F CA 2.654 60.423 58.000 -0.385 0.000 1.282 161 F CB -0.132 38.558 39.000 -0.516 0.000 1.010 161 F HN 0.507 nan 8.300 nan 0.000 0.485 162 H N -0.770 118.226 119.070 -0.123 0.000 2.519 162 H HA 0.298 4.854 4.556 0.000 0.000 0.289 162 H C 1.187 176.424 175.328 -0.153 0.000 1.040 162 H CA 0.004 55.939 56.048 -0.188 0.000 1.165 162 H CB -0.483 29.243 29.762 -0.060 0.000 1.462 162 H HN 0.204 nan 8.280 nan 0.000 0.555 163 G N 0.125 108.874 108.800 -0.086 0.000 2.634 163 G HA2 0.066 4.027 3.960 0.000 0.000 0.255 163 G HA3 0.066 4.027 3.960 0.000 0.000 0.255 163 G C 0.828 175.675 174.900 -0.089 0.000 1.205 163 G CA -0.349 44.710 45.100 -0.067 0.000 0.884 163 G HN 0.332 nan 8.290 nan 0.000 0.549 164 I N 0.333 120.860 120.570 -0.071 0.000 2.876 164 I HA -0.036 4.134 4.170 0.000 0.000 0.264 164 I C 2.748 178.816 176.117 -0.082 0.000 1.204 164 I CA 1.494 62.749 61.300 -0.076 0.000 1.485 164 I CB -0.127 37.834 38.000 -0.066 0.000 1.103 164 I HN 0.501 nan 8.210 nan 0.000 0.446 165 S N 0.560 116.217 115.700 -0.071 0.000 2.368 165 S HA -0.256 4.214 4.470 0.000 0.000 0.225 165 S C 2.320 176.883 174.600 -0.062 0.000 1.030 165 S CA 1.277 59.441 58.200 -0.060 0.000 0.999 165 S CB -0.738 62.440 63.200 -0.036 0.000 0.844 165 S HN 0.562 nan 8.310 nan 0.000 0.459 166 R N 0.737 121.193 120.500 -0.073 0.000 2.115 166 R HA 0.010 4.351 4.340 0.000 0.000 0.230 166 R C 2.052 178.302 176.300 -0.083 0.000 1.111 166 R CA 1.126 57.188 56.100 -0.064 0.000 0.976 166 R CB -0.175 30.085 30.300 -0.066 0.000 0.870 166 R HN 0.390 nan 8.270 nan 0.000 0.445 167 Q N -0.232 119.507 119.800 -0.101 0.000 2.436 167 Q HA 0.004 4.344 4.340 0.000 0.000 0.209 167 Q C 1.468 177.412 176.000 -0.094 0.000 0.965 167 Q CA 0.960 56.704 55.803 -0.098 0.000 0.910 167 Q CB 0.392 29.072 28.738 -0.098 0.000 0.980 167 Q HN 0.242 nan 8.270 nan 0.000 0.491 168 S N 0.049 115.693 115.700 -0.094 0.000 2.558 168 S HA 0.179 4.649 4.470 0.000 0.000 0.217 168 S C 0.882 175.413 174.600 -0.116 0.000 0.975 168 S CA -0.079 58.062 58.200 -0.099 0.000 0.912 168 S CB 0.315 63.455 63.200 -0.100 0.000 0.776 168 S HN 0.242 nan 8.310 nan 0.000 0.526 169 I N 2.810 123.290 120.570 -0.150 0.000 2.365 169 I HA 0.264 4.434 4.170 0.000 0.000 0.291 169 I C -2.563 173.392 176.117 -0.270 0.000 1.004 169 I CA -2.638 58.481 61.300 -0.301 0.000 1.311 169 I CB 0.905 38.756 38.000 -0.247 0.000 1.401 169 I HN -0.188 nan 8.210 nan 0.000 0.491 170 P HA -0.024 nan 4.420 nan 0.000 0.260 170 P C 0.503 177.713 177.300 -0.151 0.000 1.185 170 P CA 0.113 63.099 63.100 -0.191 0.000 0.763 170 P CB 0.855 32.450 31.700 -0.175 0.000 0.776 171 A N 4.371 127.130 122.820 -0.102 0.000 2.042 171 A HA -0.264 4.057 4.320 0.000 0.000 0.222 171 A C 1.733 179.276 177.584 -0.069 0.000 1.167 171 A CA 1.667 53.658 52.037 -0.076 0.000 0.649 171 A CB -0.778 18.188 19.000 -0.057 0.000 0.809 171 A HN 0.619 nan 8.150 nan 0.000 0.457 172 E N -1.169 118.991 120.200 -0.067 0.000 2.427 172 E HA -0.046 4.304 4.350 0.000 0.000 0.196 172 E C 1.840 178.411 176.600 -0.048 0.000 1.028 172 E CA 0.065 56.434 56.400 -0.052 0.000 0.864 172 E CB 0.020 29.695 29.700 -0.041 0.000 0.813 172 E HN 0.387 nan 8.360 nan 0.000 0.514 173 R N 0.113 120.572 120.500 -0.068 0.000 2.246 173 R HA 0.155 4.496 4.340 0.000 0.000 0.199 173 R C 0.546 176.829 176.300 -0.029 0.000 0.984 173 R CA 0.289 56.360 56.100 -0.047 0.000 1.015 173 R CB 0.243 30.492 30.300 -0.085 0.000 0.930 173 R HN 0.141 nan 8.270 nan 0.000 0.475 174 L N 1.179 122.376 121.223 -0.044 0.000 2.309 174 L HA 0.378 4.718 4.340 0.000 0.000 0.282 174 L C 0.140 176.981 176.870 -0.047 0.000 1.036 174 L CA -0.453 54.370 54.840 -0.028 0.000 0.806 174 L CB 1.602 43.643 42.059 -0.030 0.000 1.220 174 L HN -0.276 nan 8.230 nan 0.000 0.429 175 K N 2.320 122.698 120.400 -0.037 0.000 2.307 175 K HA 0.545 4.865 4.320 0.000 0.000 0.263 175 K C -1.257 175.201 176.600 -0.237 0.000 0.973 175 K CA -0.535 55.668 56.287 -0.141 0.000 0.846 175 K CB 1.845 34.327 32.500 -0.030 0.000 1.100 175 K HN 0.312 nan 8.250 nan 0.000 0.438 176 V N 5.171 124.848 119.914 -0.395 0.000 2.483 176 V HA 0.482 4.602 4.120 0.000 0.000 0.295 176 V C -0.780 174.927 176.094 -0.647 0.000 1.035 176 V CA -0.675 61.380 62.300 -0.408 0.000 0.896 176 V CB 0.960 32.661 31.823 -0.203 0.000 0.986 176 V HN 0.547 nan 8.190 nan 0.000 0.447 177 F N 2.728 122.561 119.950 -0.195 0.000 2.493 177 F HA 0.714 5.241 4.527 0.000 0.000 0.329 177 F C 0.072 175.822 175.800 -0.084 0.000 1.126 177 F CA -0.485 57.490 58.000 -0.041 0.000 0.937 177 F CB 1.750 40.856 39.000 0.177 0.000 1.146 177 F HN 0.531 nan 8.300 nan 0.000 0.442 178 E N 2.524 122.801 120.200 0.128 0.000 2.372 178 E HA 0.643 4.993 4.350 0.000 0.000 0.279 178 E C -1.680 174.961 176.600 0.069 0.000 0.946 178 E CA -1.019 55.469 56.400 0.147 0.000 0.769 178 E CB 2.480 32.315 29.700 0.226 0.000 1.230 178 E HN 0.695 nan 8.360 nan 0.000 0.442 179 R N 2.820 123.332 120.500 0.020 0.000 2.533 179 R HA 0.461 4.801 4.340 0.000 0.000 0.288 179 R C -2.099 174.062 176.300 -0.232 0.000 1.039 179 R CA -0.529 55.489 56.100 -0.137 0.000 0.909 179 R CB 1.824 32.002 30.300 -0.203 0.000 1.195 179 R HN 0.256 nan 8.270 nan 0.000 0.438 180 V N 5.374 125.137 119.914 -0.252 0.000 2.427 180 V HA 0.428 4.548 4.120 0.000 0.000 0.286 180 V C -0.722 175.139 176.094 -0.387 0.000 1.034 180 V CA -0.541 61.627 62.300 -0.221 0.000 0.893 180 V CB 1.177 32.933 31.823 -0.110 0.000 0.982 180 V HN 0.638 nan 8.190 nan 0.000 0.452 181 Y N 5.581 125.726 120.300 -0.257 0.000 2.335 181 Y HA 0.395 4.945 4.550 0.000 0.000 0.323 181 Y C -1.388 174.149 175.900 -0.605 0.000 1.224 181 Y CA -2.272 55.518 58.100 -0.516 0.000 1.241 181 Y CB 1.016 38.966 38.460 -0.850 0.000 1.235 181 Y HN 0.433 nan 8.280 nan 0.000 0.492 182 P HA 0.093 nan 4.420 nan 0.000 0.243 182 P C -1.321 175.854 177.300 -0.209 0.000 1.668 182 P CA 0.429 63.361 63.100 -0.280 0.000 0.898 182 P CB -0.616 31.039 31.700 -0.075 0.000 1.637 183 F N -3.145 116.816 119.950 0.018 0.000 2.741 183 F HA 0.775 5.302 4.527 0.000 0.000 0.311 183 F C -0.415 175.396 175.800 0.020 0.000 1.149 183 F CA -1.533 56.477 58.000 0.018 0.000 0.930 183 F CB 0.352 39.350 39.000 -0.003 0.000 1.312 183 F HN -0.068 nan 8.300 nan 0.000 0.450 184 G N -0.962 108.060 108.800 0.370 0.000 3.015 184 G HA2 0.577 4.537 3.960 0.000 0.000 0.281 184 G HA3 0.577 4.537 3.960 0.000 0.000 0.281 184 G C -2.604 172.578 174.900 0.469 0.000 1.386 184 G CA -0.838 44.423 45.100 0.269 0.000 0.959 184 G HN 0.575 nan 8.290 nan 0.000 0.522 185 W N -0.157 121.203 121.300 0.100 0.000 2.587 185 W HA 0.586 5.246 4.660 0.000 0.000 0.324 185 W C -0.739 175.849 176.519 0.115 0.000 1.040 185 W CA -1.156 56.269 57.345 0.133 0.000 1.222 185 W CB 1.723 31.258 29.460 0.125 0.000 1.381 185 W HN 0.330 nan 8.180 nan 0.000 0.483 186 L N 4.087 125.457 121.223 0.246 0.000 2.265 186 L HA 0.835 5.176 4.340 0.000 0.000 0.289 186 L C 0.134 177.078 176.870 0.123 0.000 1.033 186 L CA -0.164 54.706 54.840 0.051 0.000 0.814 186 L CB 0.467 42.372 42.059 -0.258 0.000 1.203 186 L HN 0.409 nan 8.230 nan 0.000 0.423 187 G N 5.070 113.893 108.800 0.037 0.000 2.417 187 G HA2 0.616 4.577 3.960 0.000 0.000 0.334 187 G HA3 0.616 4.577 3.960 0.000 0.000 0.334 187 G C -1.770 172.815 174.900 -0.525 0.000 1.150 187 G CA -0.634 44.276 45.100 -0.316 0.000 0.923 187 G HN 0.764 nan 8.290 nan 0.000 0.485 188 L N 1.470 122.263 121.223 -0.716 0.000 2.438 188 L HA 0.631 4.971 4.340 0.000 0.000 0.270 188 L C -1.473 175.139 176.870 -0.431 0.000 0.972 188 L CA -0.993 53.424 54.840 -0.705 0.000 0.831 188 L CB 2.058 43.300 42.059 -1.362 0.000 1.273 188 L HN 0.468 nan 8.230 nan 0.000 0.405 189 L N 5.115 126.170 121.223 -0.280 0.000 2.295 189 L HA 0.905 5.245 4.340 0.000 0.000 0.285 189 L C -0.551 176.288 176.870 -0.052 0.000 1.035 189 L CA 0.084 54.831 54.840 -0.154 0.000 0.806 189 L CB 1.407 43.390 42.059 -0.128 0.000 1.214 189 L HN 0.696 nan 8.230 nan 0.000 0.426 190 A N 3.146 125.995 122.820 0.048 0.000 2.475 190 A HA 0.511 4.832 4.320 0.000 0.000 0.301 190 A C -0.833 176.811 177.584 0.099 0.000 1.059 190 A CA -0.589 51.531 52.037 0.139 0.000 0.710 190 A CB 1.070 20.293 19.000 0.372 0.000 1.288 190 A HN 0.607 nan 8.150 nan 0.000 0.408 191 D N 2.079 122.526 120.400 0.077 0.000 2.994 191 D HA 0.321 4.961 4.640 0.000 0.000 0.240 191 D C 0.115 176.447 176.300 0.053 0.000 1.195 191 D CA 0.640 54.669 54.000 0.048 0.000 0.957 191 D CB -0.124 40.694 40.800 0.030 0.000 1.105 191 D HN 0.624 nan 8.370 nan 0.000 0.477 192 T N -2.079 112.521 114.554 0.077 0.000 2.906 192 T HA 0.641 4.991 4.350 0.000 0.000 0.295 192 T C -2.907 171.835 174.700 0.069 0.000 1.061 192 T CA -2.460 59.675 62.100 0.060 0.000 1.000 192 T CB 2.196 71.098 68.868 0.056 0.000 1.103 192 T HN -0.216 nan 8.240 nan 0.000 0.486 193 P HA 0.257 nan 4.420 nan 0.000 0.271 193 P C -2.344 175.007 177.300 0.086 0.000 1.216 193 P CA -1.077 62.054 63.100 0.051 0.000 0.771 193 P CB -0.327 31.391 31.700 0.030 0.000 0.864 194 P HA -0.041 nan 4.420 nan 0.000 0.271 194 P C 0.841 178.218 177.300 0.128 0.000 1.218 194 P CA 0.046 63.212 63.100 0.109 0.000 0.780 194 P CB 0.935 32.662 31.700 0.045 0.000 0.901 195 V N 1.353 121.383 119.914 0.194 0.000 2.913 195 V HA -0.074 4.046 4.120 0.000 0.000 0.260 195 V C 0.989 177.147 176.094 0.106 0.000 1.098 195 V CA 1.985 64.369 62.300 0.141 0.000 1.121 195 V CB -0.318 31.606 31.823 0.168 0.000 0.714 195 V HN 0.772 nan 8.190 nan 0.000 0.487 196 S N -2.442 113.319 115.700 0.103 0.000 2.556 196 S HA 0.361 4.831 4.470 0.000 0.000 0.271 196 S C 0.525 175.179 174.600 0.090 0.000 1.135 196 S CA -0.038 58.225 58.200 0.105 0.000 0.858 196 S CB 1.403 64.634 63.200 0.051 0.000 1.114 196 S HN 0.679 nan 8.310 nan 0.000 0.468 197 H N 1.056 120.114 119.070 -0.020 0.000 2.495 197 H HA 0.416 4.973 4.556 0.000 0.000 0.287 197 H C 0.384 175.610 175.328 -0.169 0.000 1.033 197 H CA 0.541 56.549 56.048 -0.067 0.000 1.307 197 H CB 0.230 29.946 29.762 -0.076 0.000 1.401 197 H HN 0.473 nan 8.280 nan 0.000 0.555 198 E N 0.286 120.141 120.200 -0.575 0.000 2.359 198 E HA 0.336 4.686 4.350 0.000 0.000 0.266 198 E C -1.044 175.491 176.600 -0.109 0.000 0.920 198 E CA -1.301 54.844 56.400 -0.425 0.000 0.788 198 E CB 2.139 31.508 29.700 -0.551 0.000 1.279 198 E HN -0.020 nan 8.360 nan 0.000 0.438 199 L N 1.450 122.704 121.223 0.051 0.000 2.467 199 L HA 0.253 4.593 4.340 0.000 0.000 0.270 199 L C -0.230 176.629 176.870 -0.017 0.000 1.205 199 L CA 0.727 55.577 54.840 0.017 0.000 0.828 199 L CB 0.122 42.215 42.059 0.057 0.000 1.101 199 L HN 0.397 nan 8.230 nan 0.000 0.479 200 I N 2.338 122.852 120.570 -0.094 0.000 2.468 200 I HA 0.237 4.407 4.170 0.000 0.000 0.285 200 I C -1.188 174.842 176.117 -0.144 0.000 1.039 200 I CA -0.622 60.654 61.300 -0.041 0.000 1.074 200 I CB 1.203 39.187 38.000 -0.027 0.000 1.228 200 I HN 0.342 nan 8.210 nan 0.000 0.436 201 Y N 4.613 124.902 120.300 -0.020 0.000 2.320 201 Y HA 0.673 5.223 4.550 0.000 0.000 0.334 201 Y C 0.463 176.317 175.900 -0.076 0.000 1.055 201 Y CA -0.511 57.571 58.100 -0.031 0.000 1.143 201 Y CB 1.786 40.321 38.460 0.124 0.000 1.193 201 Y HN 0.580 nan 8.280 nan 0.000 0.477 202 A N 3.554 126.300 122.820 -0.124 0.000 2.343 202 A HA 0.431 4.751 4.320 0.000 0.000 0.308 202 A C -1.109 176.455 177.584 -0.034 0.000 1.092 202 A CA -0.870 51.127 52.037 -0.067 0.000 0.751 202 A CB 0.813 19.733 19.000 -0.134 0.000 1.203 202 A HN 0.673 nan 8.150 nan 0.000 0.452 203 N N 2.380 121.133 118.700 0.089 0.000 2.457 203 N HA 0.235 4.976 4.740 0.000 0.000 0.250 203 N C -1.098 174.474 175.510 0.103 0.000 0.982 203 N CA 0.022 53.126 53.050 0.090 0.000 0.941 203 N CB 0.454 38.991 38.487 0.083 0.000 1.120 203 N HN 0.804 nan 8.380 nan 0.000 0.505 204 H N 3.360 122.416 119.070 -0.023 0.000 2.747 204 H HA 0.384 4.940 4.556 0.000 0.000 0.371 204 H C -2.028 173.291 175.328 -0.015 0.000 1.161 204 H CA -1.647 54.386 56.048 -0.025 0.000 1.167 204 H CB 2.552 32.273 29.762 -0.067 0.000 1.732 204 H HN 0.289 nan 8.280 nan 0.000 0.544 205 P HA -0.048 nan 4.420 nan 0.000 0.219 205 P C 0.877 178.223 177.300 0.077 0.000 1.146 205 P CA 1.311 64.343 63.100 -0.113 0.000 0.808 205 P CB 0.213 31.795 31.700 -0.197 0.000 0.779 206 R N -1.466 119.208 120.500 0.289 0.000 2.275 206 R HA 0.332 4.672 4.340 0.000 0.000 0.199 206 R C 1.004 177.356 176.300 0.085 0.000 0.989 206 R CA 0.581 56.786 56.100 0.175 0.000 1.016 206 R CB -0.142 30.247 30.300 0.149 0.000 0.918 206 R HN 0.197 nan 8.270 nan 0.000 0.473 207 G N 0.489 109.332 108.800 0.072 0.000 2.347 207 G HA2 -0.099 3.861 3.960 0.000 0.000 0.477 207 G HA3 -0.099 3.861 3.960 0.000 0.000 0.477 207 G C -1.377 173.497 174.900 -0.044 0.000 1.349 207 G CA -1.015 44.077 45.100 -0.014 0.000 1.000 207 G HN 0.088 nan 8.290 nan 0.000 0.605 208 F N 1.251 121.008 119.950 -0.321 0.000 2.459 208 F HA 0.669 5.196 4.527 0.000 0.000 0.346 208 F C 0.497 176.067 175.800 -0.383 0.000 1.128 208 F CA 0.770 58.510 58.000 -0.432 0.000 1.268 208 F CB 1.028 39.517 39.000 -0.851 0.000 1.161 208 F HN 1.298 nan 8.300 nan 0.000 0.583 209 A N 5.876 127.932 122.820 -1.274 0.000 2.515 209 A HA 0.720 5.041 4.320 0.000 0.000 0.298 209 A C -2.281 174.503 177.584 -1.334 0.000 1.059 209 A CA -0.692 50.720 52.037 -1.041 0.000 0.698 209 A CB 1.550 20.224 19.000 -0.544 0.000 1.289 209 A HN 0.967 nan 8.150 nan 0.000 0.404 210 L N 1.256 121.946 121.223 -0.888 0.000 2.436 210 L HA 0.736 5.076 4.340 0.000 0.000 0.268 210 L C -1.361 175.380 176.870 -0.216 0.000 0.974 210 L CA -0.306 54.153 54.840 -0.636 0.000 0.826 210 L CB 1.539 43.218 42.059 -0.633 0.000 1.291 210 L HN 0.658 nan 8.230 nan 0.000 0.406 211 C N 3.413 122.613 119.300 -0.167 0.000 2.251 211 C HA 0.827 5.287 4.460 0.000 0.000 0.323 211 C C 0.659 175.537 174.990 -0.187 0.000 1.241 211 C CA -0.280 58.715 59.018 -0.038 0.000 1.601 211 C CB -0.048 27.767 27.740 0.126 0.000 2.251 211 C HN 0.917 nan 8.230 nan 0.000 0.488 212 S N 1.889 117.398 115.700 -0.319 0.000 2.874 212 S HA 0.833 5.303 4.470 0.000 0.000 0.318 212 S C -1.254 173.196 174.600 -0.250 0.000 1.109 212 S CA -0.383 57.699 58.200 -0.196 0.000 0.878 212 S CB 1.571 64.729 63.200 -0.070 0.000 1.307 212 S HN 0.886 nan 8.310 nan 0.000 0.592 213 Q N -0.408 119.323 119.800 -0.115 0.000 2.685 213 Q HA 0.586 4.926 4.340 0.000 0.000 0.301 213 Q C -0.851 175.125 176.000 -0.040 0.000 0.924 213 Q CA -1.008 54.743 55.803 -0.085 0.000 0.755 213 Q CB 0.916 29.654 28.738 -0.001 0.000 1.470 213 Q HN 0.444 nan 8.270 nan 0.000 0.434 214 R N -0.379 120.107 120.500 -0.024 0.000 2.492 214 R HA 0.338 4.678 4.340 0.000 0.000 0.219 214 R C 0.137 176.454 176.300 0.028 0.000 0.886 214 R CA 1.248 57.341 56.100 -0.012 0.000 1.003 214 R CB 1.336 31.612 30.300 -0.040 0.000 1.345 214 R HN 0.904 nan 8.270 nan 0.000 0.631 215 S N -2.214 113.508 115.700 0.038 0.000 2.694 215 S HA 0.455 4.925 4.470 0.000 0.000 0.273 215 S C 0.405 175.040 174.600 0.059 0.000 1.180 215 S CA -0.148 58.088 58.200 0.061 0.000 0.864 215 S CB 0.824 64.054 63.200 0.050 0.000 1.198 215 S HN -0.026 nan 8.310 nan 0.000 0.499 216 A N 0.599 123.455 122.820 0.059 0.000 2.121 216 A HA 0.208 4.528 4.320 0.000 0.000 0.218 216 A C 1.667 179.276 177.584 0.041 0.000 1.154 216 A CA 1.817 53.886 52.037 0.053 0.000 0.679 216 A CB -1.158 17.871 19.000 0.048 0.000 0.795 216 A HN 1.562 nan 8.150 nan 0.000 0.458 217 T N -4.162 110.413 114.554 0.036 0.000 3.145 217 T HA 0.429 4.779 4.350 0.000 0.000 0.281 217 T C 0.213 174.931 174.700 0.030 0.000 1.003 217 T CA -0.380 61.738 62.100 0.030 0.000 0.901 217 T CB -0.064 68.818 68.868 0.023 0.000 1.112 217 T HN 0.310 nan 8.240 nan 0.000 0.535 218 R N 0.774 121.290 120.500 0.025 0.000 2.538 218 R HA 0.659 4.999 4.340 0.000 0.000 0.292 218 R C -1.389 174.907 176.300 -0.007 0.000 1.008 218 R CA -0.239 55.869 56.100 0.014 0.000 0.896 218 R CB 1.737 32.036 30.300 -0.001 0.000 1.187 218 R HN 0.129 nan 8.270 nan 0.000 0.440 219 S N 2.259 117.956 115.700 -0.005 0.000 2.621 219 S HA 0.608 5.078 4.470 0.000 0.000 0.302 219 S C -1.071 173.400 174.600 -0.215 0.000 1.093 219 S CA -0.761 57.370 58.200 -0.115 0.000 1.017 219 S CB 1.792 65.010 63.200 0.029 0.000 1.077 219 S HN 0.588 nan 8.310 nan 0.000 0.517 220 R N 1.179 121.394 120.500 -0.475 0.000 2.538 220 R HA 0.548 4.889 4.340 0.000 0.000 0.292 220 R C -2.247 173.631 176.300 -0.704 0.000 1.008 220 R CA -0.294 55.532 56.100 -0.458 0.000 0.896 220 R CB 0.629 30.755 30.300 -0.290 0.000 1.187 220 R HN 0.658 nan 8.270 nan 0.000 0.440 221 Y N 2.949 123.057 120.300 -0.320 0.000 2.536 221 Y HA 0.559 5.109 4.550 0.000 0.000 0.347 221 Y C -0.962 174.726 175.900 -0.353 0.000 1.000 221 Y CA -0.648 57.341 58.100 -0.186 0.000 1.051 221 Y CB 2.051 40.556 38.460 0.075 0.000 1.259 221 Y HN 0.454 nan 8.280 nan 0.000 0.468 222 Y N 0.204 120.529 120.300 0.043 0.000 2.534 222 Y HA 0.660 5.210 4.550 0.000 0.000 0.345 222 Y C -0.808 174.928 175.900 -0.274 0.000 1.031 222 Y CA -1.396 56.646 58.100 -0.098 0.000 1.022 222 Y CB 2.196 40.445 38.460 -0.352 0.000 1.292 222 Y HN 0.386 nan 8.280 nan 0.000 0.459 223 V N -0.367 119.513 119.914 -0.057 0.000 2.789 223 V HA 0.522 4.642 4.120 0.000 0.000 0.311 223 V C -0.725 175.281 176.094 -0.147 0.000 1.073 223 V CA -1.148 60.999 62.300 -0.255 0.000 0.921 223 V CB 1.701 33.294 31.823 -0.385 0.000 1.009 223 V HN 0.868 nan 8.190 nan 0.000 0.426 224 Q N 1.896 121.638 119.800 -0.098 0.000 2.330 224 Q HA 0.550 4.890 4.340 0.000 0.000 0.279 224 Q C -1.270 174.737 176.000 0.012 0.000 1.024 224 Q CA 0.102 55.937 55.803 0.053 0.000 0.900 224 Q CB 1.456 30.191 28.738 -0.006 0.000 1.221 224 Q HN 0.811 nan 8.270 nan 0.000 0.396 225 V N 5.771 125.747 119.914 0.103 0.000 2.971 225 V HA 0.421 4.542 4.120 0.000 0.000 0.309 225 V C -2.381 173.824 176.094 0.185 0.000 1.130 225 V CA -2.006 60.339 62.300 0.076 0.000 0.964 225 V CB 2.551 34.319 31.823 -0.092 0.000 1.029 225 V HN 0.845 nan 8.190 nan 0.000 0.427 226 P HA 0.128 nan 4.420 nan 0.000 0.270 226 P C 0.472 177.875 177.300 0.170 0.000 1.223 226 P CA -0.242 62.976 63.100 0.197 0.000 0.785 226 P CB 0.505 32.313 31.700 0.180 0.000 0.923 227 L N 1.771 123.078 121.223 0.140 0.000 2.265 227 L HA -0.135 4.205 4.340 0.000 0.000 0.215 227 L C 2.013 178.943 176.870 0.100 0.000 1.117 227 L CA 1.931 56.832 54.840 0.102 0.000 0.782 227 L CB -1.951 40.147 42.059 0.065 0.000 0.914 227 L HN 0.396 nan 8.230 nan 0.000 0.441 228 S N -2.248 113.519 115.700 0.112 0.000 2.522 228 S HA -0.031 4.439 4.470 0.000 0.000 0.227 228 S C 0.896 175.576 174.600 0.133 0.000 0.986 228 S CA -0.160 58.104 58.200 0.107 0.000 0.929 228 S CB -0.182 63.078 63.200 0.099 0.000 0.769 228 S HN 0.297 nan 8.310 nan 0.000 0.529 229 E N 1.965 122.271 120.200 0.176 0.000 2.373 229 E HA 0.368 4.718 4.350 0.000 0.000 0.267 229 E C -0.500 176.223 176.600 0.206 0.000 1.032 229 E CA 0.176 56.725 56.400 0.248 0.000 0.889 229 E CB 0.641 30.580 29.700 0.399 0.000 0.984 229 E HN 0.405 nan 8.360 nan 0.000 0.425 230 K N 1.971 122.509 120.400 0.231 0.000 2.221 230 K HA 0.223 4.543 4.320 0.000 0.000 0.258 230 K C 0.468 177.221 176.600 0.255 0.000 0.944 230 K CA -0.582 55.812 56.287 0.178 0.000 0.823 230 K CB 2.001 34.577 32.500 0.126 0.000 1.113 230 K HN 0.280 nan 8.250 nan 0.000 0.431 231 V N 2.865 122.885 119.914 0.177 0.000 2.594 231 V HA -0.209 3.911 4.120 0.000 0.000 0.253 231 V C 1.697 177.912 176.094 0.202 0.000 1.069 231 V CA 1.929 64.339 62.300 0.183 0.000 1.082 231 V CB -0.405 31.464 31.823 0.077 0.000 0.680 231 V HN 0.827 nan 8.190 nan 0.000 0.469 232 E N -0.930 119.353 120.200 0.138 0.000 2.418 232 E HA -0.178 4.172 4.350 0.000 0.000 0.197 232 E C 1.113 177.764 176.600 0.086 0.000 1.026 232 E CA 0.981 57.438 56.400 0.095 0.000 0.862 232 E CB -0.392 29.342 29.700 0.057 0.000 0.799 232 E HN 0.600 nan 8.360 nan 0.000 0.518 233 D N -0.180 120.292 120.400 0.121 0.000 2.349 233 D HA 0.003 4.643 4.640 0.000 0.000 0.215 233 D C -0.559 175.632 176.300 -0.181 0.000 1.016 233 D CA 0.307 54.291 54.000 -0.025 0.000 0.870 233 D CB -0.089 40.684 40.800 -0.044 0.000 0.917 233 D HN 0.228 nan 8.370 nan 0.000 0.524 234 W N 2.158 123.469 121.300 0.019 0.000 2.347 234 W HA 0.274 4.934 4.660 0.000 0.000 0.321 234 W C 0.414 176.937 176.519 0.007 0.000 0.971 234 W CA -0.750 56.610 57.345 0.024 0.000 1.508 234 W CB 0.364 29.854 29.460 0.049 0.000 1.299 234 W HN -0.267 nan 8.180 nan 0.000 0.399 235 S N -0.042 115.730 115.700 0.120 0.000 2.589 235 S HA 0.039 4.509 4.470 0.000 0.000 0.265 235 S C 0.974 175.647 174.600 0.122 0.000 1.342 235 S CA -0.200 58.054 58.200 0.090 0.000 1.005 235 S CB 1.339 64.566 63.200 0.046 0.000 0.909 235 S HN 0.417 nan 8.310 nan 0.000 0.555 236 D N 1.036 121.486 120.400 0.083 0.000 2.123 236 D HA -0.147 4.493 4.640 0.000 0.000 0.196 236 D C 1.930 178.326 176.300 0.160 0.000 0.992 236 D CA 1.889 55.921 54.000 0.053 0.000 0.833 236 D CB -0.559 40.325 40.800 0.140 0.000 0.954 236 D HN 0.938 nan 8.370 nan 0.000 0.455 237 E N 1.019 121.346 120.200 0.211 0.000 2.085 237 E HA -0.246 4.104 4.350 0.000 0.000 0.194 237 E C 2.151 178.856 176.600 0.175 0.000 0.994 237 E CA 1.231 57.769 56.400 0.229 0.000 0.801 237 E CB -0.106 29.673 29.700 0.132 0.000 0.743 237 E HN 0.124 nan 8.360 nan 0.000 0.453 238 R N -0.816 119.754 120.500 0.117 0.000 2.092 238 R HA -0.144 4.197 4.340 0.000 0.000 0.231 238 R C 2.227 178.640 176.300 0.189 0.000 1.119 238 R CA 1.452 57.595 56.100 0.071 0.000 0.970 238 R CB -0.439 29.819 30.300 -0.070 0.000 0.864 238 R HN 0.354 nan 8.270 nan 0.000 0.440 239 F N -0.154 119.860 119.950 0.107 0.000 2.102 239 F HA -0.177 4.350 4.527 0.000 0.000 0.298 239 F C 1.468 177.189 175.800 -0.133 0.000 1.105 239 F CA 1.717 59.703 58.000 -0.023 0.000 1.239 239 F CB -0.372 38.427 39.000 -0.335 0.000 0.991 239 F HN 0.060 nan 8.300 nan 0.000 0.474 240 W N 0.209 121.575 121.300 0.111 0.000 2.358 240 W HA -0.178 4.482 4.660 0.000 0.000 0.303 240 W C 2.541 178.969 176.519 -0.151 0.000 1.208 240 W CA 1.363 58.676 57.345 -0.052 0.000 1.274 240 W CB -1.050 28.416 29.460 0.010 0.000 1.138 240 W HN -0.155 nan 8.180 nan 0.000 0.515 241 T N -0.054 114.578 114.554 0.130 0.000 2.788 241 T HA -0.246 4.104 4.350 0.000 0.000 0.268 241 T C 1.430 176.095 174.700 -0.057 0.000 1.044 241 T CA 1.826 63.943 62.100 0.028 0.000 1.139 241 T CB -0.253 68.631 68.868 0.027 0.000 0.867 241 T HN 0.054 nan 8.240 nan 0.000 0.454 242 E N 0.875 121.017 120.200 -0.095 0.000 2.072 242 E HA 0.053 4.403 4.350 0.000 0.000 0.190 242 E C 2.044 178.464 176.600 -0.299 0.000 0.982 242 E CA 0.543 56.855 56.400 -0.146 0.000 0.803 242 E CB -0.542 29.151 29.700 -0.013 0.000 0.755 242 E HN 0.331 nan 8.360 nan 0.000 0.453 243 L N 0.546 121.493 121.223 -0.461 0.000 1.989 243 L HA -0.242 4.098 4.340 0.000 0.000 0.211 243 L C 2.109 178.812 176.870 -0.278 0.000 1.071 243 L CA 1.832 56.397 54.840 -0.460 0.000 0.749 243 L CB -0.302 41.460 42.059 -0.495 0.000 0.890 243 L HN 0.177 nan 8.230 nan 0.000 0.431 244 K N -0.365 119.926 120.400 -0.181 0.000 2.103 244 K HA -0.188 4.132 4.320 0.000 0.000 0.207 244 K C 2.004 178.499 176.600 -0.175 0.000 1.048 244 K CA 1.451 57.654 56.287 -0.141 0.000 0.930 244 K CB -0.243 32.206 32.500 -0.085 0.000 0.716 244 K HN 0.426 nan 8.250 nan 0.000 0.444 245 A N 1.297 123.998 122.820 -0.198 0.000 2.019 245 A HA -0.137 4.183 4.320 0.000 0.000 0.219 245 A C 1.826 179.121 177.584 -0.482 0.000 1.164 245 A CA 1.167 53.059 52.037 -0.241 0.000 0.644 245 A CB -0.229 18.661 19.000 -0.183 0.000 0.805 245 A HN 0.223 nan 8.150 nan 0.000 0.449 246 R N -1.145 119.046 120.500 -0.514 0.000 2.300 246 R HA 0.313 4.654 4.340 0.000 0.000 0.199 246 R C -0.300 175.767 176.300 -0.388 0.000 0.920 246 R CA -0.105 55.560 56.100 -0.725 0.000 1.046 246 R CB -0.056 29.975 30.300 -0.448 0.000 0.984 246 R HN 0.392 nan 8.270 nan 0.000 0.493 247 L N 1.710 122.782 121.223 -0.252 0.000 2.352 247 L HA 0.415 4.755 4.340 0.000 0.000 0.269 247 L C -2.013 174.821 176.870 -0.060 0.000 1.034 247 L CA -2.497 52.269 54.840 -0.124 0.000 0.806 247 L CB 0.695 42.686 42.059 -0.114 0.000 1.244 247 L HN -0.177 nan 8.230 nan 0.000 0.447 248 P HA 0.037 nan 4.420 nan 0.000 0.269 248 P C 0.395 177.680 177.300 -0.025 0.000 1.209 248 P CA -0.273 62.821 63.100 -0.010 0.000 0.776 248 P CB 0.904 32.599 31.700 -0.009 0.000 0.876 249 S N 1.751 117.438 115.700 -0.021 0.000 2.374 249 S HA -0.235 4.235 4.470 0.000 0.000 0.227 249 S C 1.505 176.089 174.600 -0.027 0.000 1.037 249 S CA 1.354 59.538 58.200 -0.027 0.000 1.024 249 S CB -0.931 62.256 63.200 -0.022 0.000 0.861 249 S HN 0.678 nan 8.310 nan 0.000 0.456 250 E N 1.402 121.590 120.200 -0.020 0.000 2.338 250 E HA -0.057 4.293 4.350 0.000 0.000 0.197 250 E C 1.822 178.413 176.600 -0.015 0.000 1.007 250 E CA 1.000 57.390 56.400 -0.017 0.000 0.849 250 E CB -0.459 29.234 29.700 -0.012 0.000 0.774 250 E HN 0.555 nan 8.360 nan 0.000 0.506 251 V N 1.431 121.335 119.914 -0.016 0.000 2.492 251 V HA 0.020 4.140 4.120 0.000 0.000 0.241 251 V C 2.616 178.692 176.094 -0.029 0.000 1.041 251 V CA 1.285 63.578 62.300 -0.012 0.000 1.057 251 V CB -0.407 31.413 31.823 -0.006 0.000 0.711 251 V HN 0.388 nan 8.190 nan 0.000 0.468 252 A N -0.243 122.549 122.820 -0.046 0.000 1.902 252 A HA -0.253 4.068 4.320 0.000 0.000 0.217 252 A C 2.114 179.659 177.584 -0.065 0.000 1.181 252 A CA 1.951 53.948 52.037 -0.066 0.000 0.623 252 A CB -0.524 18.431 19.000 -0.075 0.000 0.818 252 A HN 0.589 nan 8.150 nan 0.000 0.443 253 E N -0.053 120.117 120.200 -0.051 0.000 2.097 253 E HA -0.237 4.113 4.350 0.000 0.000 0.196 253 E C 1.569 178.137 176.600 -0.054 0.000 1.000 253 E CA 1.659 58.029 56.400 -0.049 0.000 0.804 253 E CB -0.140 29.538 29.700 -0.037 0.000 0.740 253 E HN 0.837 nan 8.360 nan 0.000 0.454 254 K N 0.518 120.891 120.400 -0.045 0.000 2.410 254 K HA 0.152 4.472 4.320 0.000 0.000 0.200 254 K C 0.474 177.042 176.600 -0.053 0.000 1.023 254 K CA -0.125 56.137 56.287 -0.043 0.000 1.149 254 K CB 0.194 32.680 32.500 -0.023 0.000 0.859 254 K HN 0.055 nan 8.250 nan 0.000 0.514 255 L N 2.536 123.710 121.223 -0.081 0.000 2.360 255 L HA 0.149 4.490 4.340 0.000 0.000 0.276 255 L C -0.667 176.091 176.870 -0.188 0.000 1.121 255 L CA -0.441 54.328 54.840 -0.119 0.000 0.845 255 L CB 1.263 43.226 42.059 -0.160 0.000 1.143 255 L HN -0.018 nan 8.230 nan 0.000 0.452 256 V N 4.264 124.068 119.914 -0.185 0.000 2.350 256 V HA 0.252 4.372 4.120 0.000 0.000 0.276 256 V C 0.648 176.486 176.094 -0.427 0.000 1.028 256 V CA -0.502 61.661 62.300 -0.229 0.000 0.860 256 V CB 1.369 33.118 31.823 -0.123 0.000 0.990 256 V HN 0.914 nan 8.190 nan 0.000 0.453 257 T N 2.114 116.273 114.554 -0.659 0.000 2.884 257 T HA 0.937 5.287 4.350 0.000 0.000 0.277 257 T C 0.160 174.459 174.700 -0.668 0.000 0.976 257 T CA -0.142 61.185 62.100 -1.289 0.000 0.956 257 T CB 2.034 69.821 68.868 -1.802 0.000 1.113 257 T HN 1.183 nan 8.240 nan 0.000 0.554 258 G N 0.034 108.553 108.800 -0.468 0.000 2.338 258 G HA2 0.531 4.492 3.960 0.000 0.000 0.295 258 G HA3 0.531 4.492 3.960 0.000 0.000 0.295 258 G C -3.362 171.717 174.900 0.298 0.000 1.461 258 G CA -1.071 44.022 45.100 -0.013 0.000 0.817 258 G HN 0.728 nan 8.290 nan 0.000 0.556 259 P HA 0.287 nan 4.420 nan 0.000 0.269 259 P C 0.466 177.857 177.300 0.152 0.000 1.209 259 P CA 0.073 63.284 63.100 0.184 0.000 0.776 259 P CB 1.153 32.911 31.700 0.096 0.000 0.876 260 S N 1.958 117.707 115.700 0.081 0.000 2.580 260 S HA 0.203 4.673 4.470 0.000 0.000 0.274 260 S C 1.273 175.861 174.600 -0.019 0.000 1.329 260 S CA -0.657 57.535 58.200 -0.012 0.000 1.036 260 S CB 0.424 63.544 63.200 -0.135 0.000 0.919 260 S HN 0.381 nan 8.310 nan 0.000 0.515 261 L N 0.193 121.394 121.223 -0.036 0.000 2.298 261 L HA 0.400 4.740 4.340 0.000 0.000 0.209 261 L C 1.263 178.094 176.870 -0.064 0.000 1.084 261 L CA 0.587 55.405 54.840 -0.037 0.000 0.816 261 L CB -0.067 41.972 42.059 -0.033 0.000 0.967 261 L HN 0.736 nan 8.230 nan 0.000 0.460 262 E N 0.528 120.670 120.200 -0.097 0.000 2.392 262 E HA 0.357 4.707 4.350 0.000 0.000 0.279 262 E C -1.648 174.853 176.600 -0.165 0.000 0.964 262 E CA -0.512 55.821 56.400 -0.111 0.000 0.777 262 E CB 3.038 32.677 29.700 -0.102 0.000 1.249 262 E HN -0.109 nan 8.360 nan 0.000 0.449 263 K N 1.572 121.882 120.400 -0.149 0.000 2.571 263 K HA 0.422 4.742 4.320 0.000 0.000 0.252 263 K C -1.873 174.659 176.600 -0.112 0.000 0.956 263 K CA -0.305 55.867 56.287 -0.191 0.000 0.822 263 K CB 1.176 33.558 32.500 -0.197 0.000 1.286 263 K HN 0.600 nan 8.250 nan 0.000 0.439 264 S N 3.362 119.005 115.700 -0.096 0.000 2.588 264 S HA 0.581 5.051 4.470 0.000 0.000 0.269 264 S C -0.949 173.657 174.600 0.010 0.000 1.157 264 S CA -0.999 57.184 58.200 -0.028 0.000 0.824 264 S CB 0.909 64.104 63.200 -0.008 0.000 1.126 264 S HN 0.463 nan 8.310 nan 0.000 0.464 265 I N 1.488 122.078 120.570 0.035 0.000 2.362 265 I HA 0.635 4.805 4.170 0.000 0.000 0.289 265 I C -0.019 176.147 176.117 0.082 0.000 0.994 265 I CA -0.831 60.510 61.300 0.067 0.000 1.158 265 I CB 1.540 39.567 38.000 0.045 0.000 1.315 265 I HN 0.922 nan 8.210 nan 0.000 0.451 266 A N 9.244 132.134 122.820 0.116 0.000 2.303 266 A HA 0.787 5.107 4.320 0.000 0.000 0.320 266 A C -2.570 175.018 177.584 0.007 0.000 1.192 266 A CA -1.544 50.523 52.037 0.051 0.000 0.821 266 A CB 0.790 19.811 19.000 0.035 0.000 1.188 266 A HN 0.403 nan 8.150 nan 0.000 0.492 267 P HA 0.411 nan 4.420 nan 0.000 0.276 267 P C -0.939 176.273 177.300 -0.146 0.000 1.244 267 P CA -0.352 62.721 63.100 -0.046 0.000 0.801 267 P CB 0.990 32.673 31.700 -0.028 0.000 1.006 268 L N 2.518 123.646 121.223 -0.158 0.000 2.307 268 L HA 0.568 4.908 4.340 0.000 0.000 0.282 268 L C 0.900 177.762 176.870 -0.014 0.000 1.051 268 L CA 0.181 54.883 54.840 -0.231 0.000 0.804 268 L CB 0.449 42.278 42.059 -0.382 0.000 1.197 268 L HN 0.506 nan 8.230 nan 0.000 0.431 269 R N 1.435 121.935 120.500 0.000 0.000 2.663 269 R HA 0.651 4.992 4.340 0.000 0.000 0.267 269 R C -1.676 174.696 176.300 0.120 0.000 1.038 269 R CA -0.471 55.683 56.100 0.089 0.000 0.886 269 R CB 1.844 32.079 30.300 -0.109 0.000 1.249 269 R HN 0.587 nan 8.270 nan 0.000 0.463 270 S N 2.168 117.973 115.700 0.175 0.000 2.500 270 S HA 0.739 5.209 4.470 0.000 0.000 0.301 270 S C -1.641 173.082 174.600 0.205 0.000 1.092 270 S CA -0.487 57.817 58.200 0.174 0.000 1.030 270 S CB 1.239 64.573 63.200 0.224 0.000 1.031 270 S HN 0.440 nan 8.310 nan 0.000 0.483 271 F N 2.547 122.492 119.950 -0.007 0.000 2.639 271 F HA 0.616 5.144 4.527 0.000 0.000 0.320 271 F C -1.925 173.891 175.800 0.027 0.000 1.128 271 F CA -0.435 57.592 58.000 0.045 0.000 1.037 271 F CB 0.921 39.956 39.000 0.059 0.000 1.288 271 F HN 0.375 nan 8.300 nan 0.000 0.463 272 V N 5.802 125.416 119.914 -0.500 0.000 2.808 272 V HA 0.705 4.825 4.120 0.000 0.000 0.308 272 V C -0.964 174.896 176.094 -0.391 0.000 1.099 272 V CA -0.824 61.234 62.300 -0.404 0.000 0.920 272 V CB 1.910 33.343 31.823 -0.651 0.000 1.014 272 V HN 0.779 nan 8.190 nan 0.000 0.425 273 V N 0.899 120.687 119.914 -0.210 0.000 2.628 273 V HA 0.805 4.925 4.120 0.000 0.000 0.306 273 V C -0.653 175.494 176.094 0.088 0.000 1.045 273 V CA -0.569 61.696 62.300 -0.058 0.000 0.905 273 V CB 1.961 33.779 31.823 -0.008 0.000 0.997 273 V HN 0.935 nan 8.190 nan 0.000 0.436 274 E N 4.697 125.002 120.200 0.175 0.000 2.246 274 E HA 0.498 4.848 4.350 0.000 0.000 0.266 274 E C -2.752 173.923 176.600 0.125 0.000 0.880 274 E CA -1.734 54.771 56.400 0.175 0.000 0.762 274 E CB 3.158 33.026 29.700 0.280 0.000 1.180 274 E HN 0.681 nan 8.360 nan 0.000 0.416 275 P HA 0.192 nan 4.420 nan 0.000 0.297 275 P C -0.095 177.265 177.300 0.100 0.000 1.303 275 P CA -0.340 62.819 63.100 0.098 0.000 0.753 275 P CB 0.965 32.723 31.700 0.097 0.000 1.281 276 M N -1.184 118.493 119.600 0.127 0.000 2.576 276 M HA 0.157 4.638 4.480 0.000 0.000 0.322 276 M C 0.392 176.828 176.300 0.227 0.000 1.184 276 M CA 0.130 55.532 55.300 0.170 0.000 0.967 276 M CB 0.103 32.808 32.600 0.176 0.000 1.372 276 M HN 0.343 nan 8.290 nan 0.000 0.509 277 Q N -0.808 119.076 119.800 0.140 0.000 2.575 277 Q HA 0.454 4.795 4.340 0.000 0.000 0.290 277 Q C -1.467 174.544 176.000 0.018 0.000 0.963 277 Q CA -1.008 54.797 55.803 0.003 0.000 0.783 277 Q CB 1.985 30.698 28.738 -0.042 0.000 1.467 277 Q HN 0.255 nan 8.270 nan 0.000 0.402 278 H N -0.337 118.600 119.070 -0.221 0.000 3.287 278 H HA 0.469 5.025 4.556 0.000 0.000 0.330 278 H C 0.260 175.473 175.328 -0.191 0.000 1.064 278 H CA 1.048 57.007 56.048 -0.149 0.000 1.544 278 H CB 1.057 30.759 29.762 -0.100 0.000 1.918 278 H HN 1.131 nan 8.280 nan 0.000 0.477 279 G N 4.210 112.721 108.800 -0.481 0.000 2.602 279 G HA2 -0.370 3.590 3.960 0.000 0.000 0.310 279 G HA3 -0.370 3.590 3.960 0.000 0.000 0.310 279 G C 0.805 175.533 174.900 -0.286 0.000 1.183 279 G CA 0.421 45.286 45.100 -0.392 0.000 0.979 279 G HN 0.657 nan 8.290 nan 0.000 0.545 280 R N -0.199 120.181 120.500 -0.200 0.000 2.388 280 R HA 0.398 4.738 4.340 0.000 0.000 0.247 280 R C 0.337 176.585 176.300 -0.087 0.000 0.931 280 R CA -0.154 55.936 56.100 -0.015 0.000 1.082 280 R CB 0.120 30.448 30.300 0.047 0.000 1.135 280 R HN 0.367 nan 8.270 nan 0.000 0.525 281 L N 0.479 121.492 121.223 -0.350 0.000 2.307 281 L HA 0.484 4.824 4.340 0.000 0.000 0.284 281 L C -1.304 175.201 176.870 -0.609 0.000 1.023 281 L CA -0.316 54.370 54.840 -0.257 0.000 0.810 281 L CB 0.780 42.780 42.059 -0.098 0.000 1.231 281 L HN -0.164 nan 8.230 nan 0.000 0.423 282 F N 5.320 125.265 119.950 -0.008 0.000 2.518 282 F HA 0.526 5.053 4.527 0.000 0.000 0.323 282 F C -0.434 175.367 175.800 0.001 0.000 1.129 282 F CA -0.664 57.297 58.000 -0.065 0.000 0.920 282 F CB 1.496 40.273 39.000 -0.373 0.000 1.160 282 F HN 0.237 nan 8.300 nan 0.000 0.440 283 L N 3.395 124.761 121.223 0.239 0.000 2.350 283 L HA 0.844 5.184 4.340 0.000 0.000 0.275 283 L C -0.017 177.008 176.870 0.258 0.000 1.099 283 L CA -0.768 54.181 54.840 0.182 0.000 0.808 283 L CB 1.327 43.461 42.059 0.125 0.000 1.149 283 L HN 0.771 nan 8.230 nan 0.000 0.442 284 A N 1.721 124.625 122.820 0.141 0.000 2.455 284 A HA 0.800 5.120 4.320 0.000 0.000 0.300 284 A C 0.061 177.651 177.584 0.009 0.000 1.040 284 A CA 0.162 52.286 52.037 0.144 0.000 0.697 284 A CB 1.538 20.636 19.000 0.162 0.000 1.265 284 A HN 1.002 nan 8.150 nan 0.000 0.407 285 G N 1.618 110.393 108.800 -0.042 0.000 2.525 285 G HA2 -0.213 3.747 3.960 0.000 0.000 0.248 285 G HA3 -0.213 3.747 3.960 0.000 0.000 0.248 285 G C 0.324 175.017 174.900 -0.345 0.000 1.238 285 G CA 0.729 45.769 45.100 -0.101 0.000 0.926 285 G HN 0.806 nan 8.290 nan 0.000 0.574 286 D N 0.839 121.164 120.400 -0.124 0.000 2.309 286 D HA 0.170 4.810 4.640 0.000 0.000 0.212 286 D C 2.598 178.874 176.300 -0.039 0.000 0.968 286 D CA 1.900 55.861 54.000 -0.066 0.000 0.882 286 D CB -0.544 40.264 40.800 0.014 0.000 0.918 286 D HN 0.877 nan 8.370 nan 0.000 0.503 287 A N 0.191 122.964 122.820 -0.078 0.000 2.015 287 A HA 0.108 4.428 4.320 0.000 0.000 0.219 287 A C 2.122 179.696 177.584 -0.017 0.000 1.163 287 A CA 1.699 53.702 52.037 -0.057 0.000 0.646 287 A CB -0.106 18.868 19.000 -0.042 0.000 0.806 287 A HN 0.235 nan 8.150 nan 0.000 0.448 288 A N -1.309 121.442 122.820 -0.115 0.000 2.167 288 A HA 0.480 4.800 4.320 0.000 0.000 0.208 288 A C 0.547 178.190 177.584 0.099 0.000 1.198 288 A CA 0.879 52.899 52.037 -0.029 0.000 0.863 288 A CB 0.040 19.000 19.000 -0.067 0.000 0.904 288 A HN 0.834 nan 8.150 nan 0.000 0.484 289 H N -2.898 116.329 119.070 0.261 0.000 3.068 289 H HA 0.712 5.268 4.556 0.000 0.000 0.342 289 H C -1.500 173.929 175.328 0.168 0.000 1.284 289 H CA -1.308 54.889 56.048 0.249 0.000 1.181 289 H CB 0.350 30.099 29.762 -0.022 0.000 1.898 289 H HN -0.070 nan 8.280 nan 0.000 0.540 290 I N 1.932 122.687 120.570 0.308 0.000 2.730 290 I HA 0.567 4.737 4.170 0.000 0.000 0.298 290 I C -0.288 175.857 176.117 0.046 0.000 1.089 290 I CA -0.986 60.361 61.300 0.077 0.000 1.041 290 I CB 1.979 39.875 38.000 -0.173 0.000 1.235 290 I HN 0.763 nan 8.210 nan 0.000 0.423 291 V N 2.792 122.696 119.914 -0.017 0.000 2.962 291 V HA 0.728 4.848 4.120 0.000 0.000 0.313 291 V C -2.740 173.279 176.094 -0.125 0.000 1.099 291 V CA -2.075 60.204 62.300 -0.035 0.000 0.971 291 V CB 1.899 33.701 31.823 -0.035 0.000 1.028 291 V HN 0.558 nan 8.190 nan 0.000 0.430 292 P HA 0.283 nan 4.420 nan 0.000 0.271 292 P C -2.198 174.862 177.300 -0.400 0.000 1.218 292 P CA -1.440 61.436 63.100 -0.374 0.000 0.780 292 P CB 0.474 31.861 31.700 -0.523 0.000 0.901 293 P HA -0.104 nan 4.420 nan 0.000 0.234 293 P C 1.082 178.232 177.300 -0.249 0.000 1.167 293 P CA 1.008 63.791 63.100 -0.527 0.000 0.763 293 P CB -0.531 30.692 31.700 -0.795 0.000 0.835 294 T N -0.163 114.263 114.554 -0.213 0.000 2.685 294 T HA -0.152 4.198 4.350 0.000 0.000 0.268 294 T C 1.987 176.801 174.700 0.189 0.000 1.034 294 T CA 2.011 64.220 62.100 0.182 0.000 1.149 294 T CB -0.982 67.879 68.868 -0.011 0.000 0.860 294 T HN 0.280 nan 8.240 nan 0.000 0.449 295 G N -0.259 108.561 108.800 0.034 0.000 3.088 295 G HA2 0.425 4.385 3.960 0.000 0.000 0.217 295 G HA3 0.425 4.385 3.960 0.000 0.000 0.217 295 G C 0.821 175.787 174.900 0.109 0.000 1.159 295 G CA 0.288 45.452 45.100 0.106 0.000 0.760 295 G HN 0.798 nan 8.290 nan 0.000 0.550 296 A N 0.031 122.909 122.820 0.098 0.000 2.832 296 A HA -0.167 4.153 4.320 0.000 0.000 0.280 296 A C 1.689 179.278 177.584 0.009 0.000 1.464 296 A CA 1.510 53.583 52.037 0.060 0.000 0.804 296 A CB -1.550 17.501 19.000 0.085 0.000 1.020 296 A HN 0.284 nan 8.150 nan 0.000 0.563 297 K N -0.838 119.568 120.400 0.010 0.000 2.379 297 K HA 0.118 4.438 4.320 0.000 0.000 0.194 297 K C 2.107 178.708 176.600 0.000 0.000 1.031 297 K CA 1.008 57.298 56.287 0.005 0.000 1.037 297 K CB -0.556 31.960 32.500 0.026 0.000 0.824 297 K HN 0.668 nan 8.250 nan 0.000 0.516 298 G N 2.026 110.827 108.800 0.001 0.000 2.587 298 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 298 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 298 G C 1.447 176.378 174.900 0.052 0.000 1.240 298 G CA 0.741 45.855 45.100 0.023 0.000 0.794 298 G HN 0.274 nan 8.290 nan 0.000 0.580 299 L N 1.031 122.280 121.223 0.043 0.000 2.131 299 L HA 0.031 4.371 4.340 0.000 0.000 0.210 299 L C 2.241 179.147 176.870 0.061 0.000 1.092 299 L CA 1.638 56.511 54.840 0.055 0.000 0.759 299 L CB -0.461 41.630 42.059 0.052 0.000 0.903 299 L HN 0.143 nan 8.230 nan 0.000 0.435 300 N N -0.644 118.084 118.700 0.046 0.000 2.270 300 N HA -0.091 4.649 4.740 0.000 0.000 0.181 300 N C 1.848 177.372 175.510 0.023 0.000 1.016 300 N CA 1.290 54.369 53.050 0.047 0.000 0.870 300 N CB -0.100 38.407 38.487 0.033 0.000 0.979 300 N HN 0.405 nan 8.380 nan 0.000 0.431 301 L N 0.738 121.965 121.223 0.007 0.000 2.156 301 L HA -0.007 4.333 4.340 0.000 0.000 0.208 301 L C 2.439 179.352 176.870 0.072 0.000 1.095 301 L CA 0.510 55.328 54.840 -0.035 0.000 0.770 301 L CB -0.352 41.622 42.059 -0.142 0.000 0.914 301 L HN 0.078 nan 8.230 nan 0.000 0.439 302 A N 0.241 123.138 122.820 0.128 0.000 1.902 302 A HA -0.183 4.137 4.320 0.000 0.000 0.217 302 A C 2.538 180.176 177.584 0.090 0.000 1.181 302 A CA 1.731 53.844 52.037 0.126 0.000 0.623 302 A CB -0.619 18.439 19.000 0.096 0.000 0.818 302 A HN 0.390 nan 8.150 nan 0.000 0.443 303 A N 0.383 123.250 122.820 0.078 0.000 1.877 303 A HA -0.109 4.212 4.320 0.000 0.000 0.216 303 A C 2.530 180.151 177.584 0.062 0.000 1.186 303 A CA 2.464 54.559 52.037 0.097 0.000 0.620 303 A CB -1.027 18.057 19.000 0.141 0.000 0.822 303 A HN 0.964 nan 8.150 nan 0.000 0.443 304 S N 0.115 115.761 115.700 -0.090 0.000 2.383 304 S HA -0.171 4.300 4.470 0.000 0.000 0.227 304 S C 1.448 175.954 174.600 -0.155 0.000 1.026 304 S CA 1.357 59.324 58.200 -0.389 0.000 0.981 304 S CB -0.533 62.223 63.200 -0.740 0.000 0.818 304 S HN 0.487 nan 8.310 nan 0.000 0.472 305 D N 1.708 122.095 120.400 -0.023 0.000 2.104 305 D HA -0.049 4.591 4.640 0.000 0.000 0.194 305 D C 2.133 178.555 176.300 0.203 0.000 0.994 305 D CA 1.086 55.149 54.000 0.105 0.000 0.830 305 D CB -0.693 40.225 40.800 0.196 0.000 0.959 305 D HN 0.295 nan 8.370 nan 0.000 0.452 306 V N 0.452 120.455 119.914 0.148 0.000 2.295 306 V HA -0.232 3.888 4.120 0.000 0.000 0.246 306 V C 2.580 178.783 176.094 0.182 0.000 1.049 306 V CA 1.935 64.321 62.300 0.144 0.000 1.024 306 V CB -0.558 31.325 31.823 0.101 0.000 0.648 306 V HN 0.205 nan 8.190 nan 0.000 0.447 307 S N -0.623 115.187 115.700 0.185 0.000 2.370 307 S HA -0.232 4.238 4.470 0.000 0.000 0.226 307 S C 2.061 176.804 174.600 0.239 0.000 1.033 307 S CA 2.439 60.803 58.200 0.273 0.000 1.011 307 S CB -0.377 63.040 63.200 0.361 0.000 0.852 307 S HN 0.727 nan 8.310 nan 0.000 0.457 308 T N 2.451 117.102 114.554 0.161 0.000 2.737 308 T HA -0.016 4.334 4.350 0.000 0.000 0.265 308 T C 1.697 176.496 174.700 0.166 0.000 1.038 308 T CA 1.286 63.475 62.100 0.149 0.000 1.144 308 T CB -0.494 68.441 68.868 0.111 0.000 0.866 308 T HN 0.282 nan 8.240 nan 0.000 0.434 309 L N 0.750 122.097 121.223 0.206 0.000 2.017 309 L HA -0.045 4.295 4.340 0.000 0.000 0.208 309 L C 2.204 179.024 176.870 -0.084 0.000 1.073 309 L CA 1.695 56.491 54.840 -0.073 0.000 0.745 309 L CB -1.063 40.883 42.059 -0.187 0.000 0.894 309 L HN 0.356 nan 8.230 nan 0.000 0.432 310 Y N 0.802 121.064 120.300 -0.063 0.000 2.128 310 Y HA -0.264 4.286 4.550 0.000 0.000 0.284 310 Y C 2.532 178.410 175.900 -0.037 0.000 1.154 310 Y CA 2.071 60.144 58.100 -0.046 0.000 1.149 310 Y CB -0.413 38.047 38.460 -0.001 0.000 0.976 310 Y HN 0.192 nan 8.280 nan 0.000 0.505 311 R N 0.165 120.431 120.500 -0.390 0.000 2.120 311 R HA -0.099 4.241 4.340 0.000 0.000 0.234 311 R C 2.275 178.410 176.300 -0.275 0.000 1.123 311 R CA 1.607 57.442 56.100 -0.442 0.000 0.975 311 R CB -0.608 29.585 30.300 -0.179 0.000 0.866 311 R HN 0.418 nan 8.270 nan 0.000 0.446 312 L N 0.525 121.629 121.223 -0.199 0.000 2.179 312 L HA -0.076 4.265 4.340 0.000 0.000 0.208 312 L C 2.324 179.043 176.870 -0.251 0.000 1.096 312 L CA 0.780 55.503 54.840 -0.195 0.000 0.779 312 L CB -0.274 41.677 42.059 -0.180 0.000 0.922 312 L HN 0.131 nan 8.230 nan 0.000 0.443 313 L N -0.680 120.379 121.223 -0.273 0.000 2.156 313 L HA -0.192 4.148 4.340 0.000 0.000 0.208 313 L C 2.463 179.314 176.870 -0.030 0.000 1.095 313 L CA 0.840 55.563 54.840 -0.195 0.000 0.770 313 L CB -0.235 41.753 42.059 -0.119 0.000 0.914 313 L HN 0.266 nan 8.230 nan 0.000 0.439 314 L N -0.397 120.741 121.223 -0.142 0.000 2.017 314 L HA -0.221 4.119 4.340 0.000 0.000 0.208 314 L C 2.770 179.604 176.870 -0.060 0.000 1.073 314 L CA 1.365 56.139 54.840 -0.111 0.000 0.745 314 L CB -0.281 41.598 42.059 -0.299 0.000 0.894 314 L HN 0.248 nan 8.230 nan 0.000 0.432 315 K N -0.253 120.082 120.400 -0.108 0.000 2.063 315 K HA -0.176 4.144 4.320 0.000 0.000 0.208 315 K C 2.035 178.595 176.600 -0.067 0.000 1.048 315 K CA 1.472 57.712 56.287 -0.078 0.000 0.928 315 K CB -0.313 32.134 32.500 -0.088 0.000 0.713 315 K HN 0.346 nan 8.250 nan 0.000 0.442 316 A N 0.225 122.981 122.820 -0.108 0.000 1.877 316 A HA -0.174 4.146 4.320 0.000 0.000 0.216 316 A C 2.053 179.536 177.584 -0.168 0.000 1.186 316 A CA 1.393 53.332 52.037 -0.165 0.000 0.620 316 A CB -0.641 18.183 19.000 -0.293 0.000 0.822 316 A HN 0.266 nan 8.150 nan 0.000 0.443 317 Y N -1.045 119.242 120.300 -0.022 0.000 2.231 317 Y HA 0.037 4.587 4.550 0.000 0.000 0.294 317 Y C 2.726 178.624 175.900 -0.003 0.000 1.120 317 Y CA 1.378 59.483 58.100 0.009 0.000 1.141 317 Y CB -0.154 38.313 38.460 0.013 0.000 1.022 317 Y HN 0.122 nan 8.280 nan 0.000 0.523 318 R N 0.119 120.702 120.500 0.139 0.000 2.093 318 R HA -0.082 4.258 4.340 0.000 0.000 0.224 318 R C 1.293 177.614 176.300 0.034 0.000 1.101 318 R CA 1.494 57.635 56.100 0.069 0.000 0.979 318 R CB -0.052 30.267 30.300 0.033 0.000 0.877 318 R HN 0.445 nan 8.270 nan 0.000 0.441 319 E N -1.362 118.845 120.200 0.012 0.000 2.489 319 E HA 0.120 4.470 4.350 0.000 0.000 0.204 319 E C 0.540 177.134 176.600 -0.010 0.000 1.006 319 E CA 0.312 56.710 56.400 -0.003 0.000 0.936 319 E CB 1.040 30.732 29.700 -0.014 0.000 1.002 319 E HN 0.454 nan 8.360 nan 0.000 0.488 320 G N 2.564 111.354 108.800 -0.018 0.000 2.153 320 G HA2 -0.298 3.662 3.960 0.000 0.000 0.252 320 G HA3 -0.298 3.662 3.960 0.000 0.000 0.252 320 G C 0.378 175.258 174.900 -0.033 0.000 0.994 320 G CA -0.045 45.038 45.100 -0.028 0.000 0.698 320 G HN 0.069 nan 8.290 nan 0.000 0.521 321 R N 0.680 121.156 120.500 -0.041 0.000 4.390 321 R HA 0.321 4.661 4.340 0.000 0.000 0.229 321 R C 1.824 178.093 176.300 -0.050 0.000 1.674 321 R CA 0.279 56.356 56.100 -0.037 0.000 1.526 321 R CB 0.023 30.302 30.300 -0.035 0.000 1.418 321 R HN 0.343 nan 8.270 nan 0.000 0.790 322 G N 1.785 110.559 108.800 -0.044 0.000 2.470 322 G HA2 -0.263 3.697 3.960 0.000 0.000 0.220 322 G HA3 -0.263 3.697 3.960 0.000 0.000 0.220 322 G C 1.325 176.223 174.900 -0.004 0.000 1.121 322 G CA 0.248 45.328 45.100 -0.034 0.000 0.766 322 G HN 0.443 nan 8.290 nan 0.000 0.553 323 E N 1.049 121.250 120.200 0.002 0.000 2.268 323 E HA -0.071 4.279 4.350 0.000 0.000 0.195 323 E C 2.255 178.864 176.600 0.017 0.000 0.995 323 E CA 0.371 56.781 56.400 0.018 0.000 0.836 323 E CB -0.579 29.129 29.700 0.014 0.000 0.763 323 E HN 0.476 nan 8.360 nan 0.000 0.491 324 L N 0.507 121.726 121.223 -0.008 0.000 2.275 324 L HA -0.078 4.262 4.340 0.000 0.000 0.215 324 L C 2.625 179.497 176.870 0.003 0.000 1.119 324 L CA 0.575 55.410 54.840 -0.008 0.000 0.790 324 L CB -0.463 41.576 42.059 -0.033 0.000 0.919 324 L HN 0.078 nan 8.230 nan 0.000 0.443 325 L N -0.407 120.805 121.223 -0.017 0.000 2.353 325 L HA -0.167 4.173 4.340 0.000 0.000 0.220 325 L C 2.413 179.392 176.870 0.183 0.000 1.133 325 L CA 0.617 55.455 54.840 -0.002 0.000 0.798 325 L CB -0.392 41.620 42.059 -0.079 0.000 0.922 325 L HN 0.268 nan 8.230 nan 0.000 0.445 326 E N 0.172 120.457 120.200 0.142 0.000 2.347 326 E HA -0.114 4.236 4.350 0.000 0.000 0.196 326 E C 1.976 178.666 176.600 0.150 0.000 1.008 326 E CA 0.668 57.160 56.400 0.152 0.000 0.852 326 E CB 0.018 29.774 29.700 0.095 0.000 0.783 326 E HN 0.483 nan 8.360 nan 0.000 0.505 327 R N -0.454 120.122 120.500 0.128 0.000 2.297 327 R HA -0.019 4.321 4.340 0.000 0.000 0.197 327 R C 1.815 178.195 176.300 0.134 0.000 0.943 327 R CA -0.063 56.098 56.100 0.102 0.000 1.038 327 R CB -0.135 30.200 30.300 0.059 0.000 0.957 327 R HN 0.157 nan 8.270 nan 0.000 0.484 328 Y N 1.776 122.117 120.300 0.069 0.000 2.040 328 Y HA -0.361 4.189 4.550 0.000 0.000 0.275 328 Y C 2.260 178.208 175.900 0.081 0.000 1.171 328 Y CA 2.013 60.157 58.100 0.073 0.000 1.123 328 Y CB -0.454 38.098 38.460 0.154 0.000 0.963 328 Y HN -0.089 nan 8.280 nan 0.000 0.493 329 S N 0.408 116.115 115.700 0.013 0.000 2.353 329 S HA -0.256 4.214 4.470 0.000 0.000 0.222 329 S C 2.302 176.850 174.600 -0.087 0.000 1.035 329 S CA 1.356 59.502 58.200 -0.090 0.000 1.025 329 S CB -1.117 62.124 63.200 0.067 0.000 0.902 329 S HN 0.680 nan 8.310 nan 0.000 0.440 330 A N 1.411 124.222 122.820 -0.016 0.000 1.892 330 A HA -0.136 4.184 4.320 0.000 0.000 0.218 330 A C 2.113 179.670 177.584 -0.044 0.000 1.188 330 A CA 1.593 53.624 52.037 -0.011 0.000 0.631 330 A CB -0.837 18.170 19.000 0.012 0.000 0.822 330 A HN 0.499 nan 8.150 nan 0.000 0.447 331 I N -0.825 119.705 120.570 -0.067 0.000 2.202 331 I HA -0.305 3.866 4.170 0.000 0.000 0.242 331 I C 2.557 178.591 176.117 -0.138 0.000 1.091 331 I CA 1.240 62.491 61.300 -0.081 0.000 1.368 331 I CB -0.519 37.447 38.000 -0.056 0.000 1.058 331 I HN 0.388 nan 8.210 nan 0.000 0.410 332 C N 0.675 119.826 119.300 -0.248 0.000 2.429 332 C HA -0.123 4.337 4.460 0.000 0.000 0.277 332 C C 2.746 177.617 174.990 -0.197 0.000 1.262 332 C CA 0.549 59.400 59.018 -0.279 0.000 1.733 332 C CB -1.010 26.453 27.740 -0.462 0.000 2.010 332 C HN 0.450 nan 8.230 nan 0.000 0.483 333 L N 0.249 121.386 121.223 -0.144 0.000 2.131 333 L HA -0.159 4.181 4.340 0.000 0.000 0.210 333 L C 2.836 179.710 176.870 0.007 0.000 1.092 333 L CA 1.415 56.208 54.840 -0.079 0.000 0.759 333 L CB -0.580 41.490 42.059 0.019 0.000 0.903 333 L HN 0.349 nan 8.230 nan 0.000 0.435 334 R N -0.397 120.104 120.500 0.000 0.000 2.083 334 R HA -0.202 4.138 4.340 0.000 0.000 0.237 334 R C 2.441 178.744 176.300 0.005 0.000 1.137 334 R CA 1.623 57.738 56.100 0.026 0.000 0.951 334 R CB -0.322 29.975 30.300 -0.004 0.000 0.851 334 R HN 0.272 nan 8.270 nan 0.000 0.434 335 R N 0.753 121.214 120.500 -0.064 0.000 2.073 335 R HA -0.042 4.298 4.340 0.000 0.000 0.229 335 R C 2.195 178.418 176.300 -0.130 0.000 1.120 335 R CA 1.129 57.173 56.100 -0.093 0.000 0.967 335 R CB -0.138 30.074 30.300 -0.147 0.000 0.862 335 R HN 0.148 nan 8.270 nan 0.000 0.436 336 I N -0.641 119.797 120.570 -0.220 0.000 2.163 336 I HA -0.308 3.862 4.170 0.000 0.000 0.243 336 I C 1.796 177.723 176.117 -0.316 0.000 1.085 336 I CA 1.560 62.633 61.300 -0.379 0.000 1.347 336 I CB -0.287 37.385 38.000 -0.548 0.000 1.044 336 I HN 0.333 nan 8.210 nan 0.000 0.408 337 W N 1.238 122.451 121.300 -0.145 0.000 2.363 337 W HA -0.163 4.497 4.660 0.000 0.000 0.296 337 W C 2.595 179.076 176.519 -0.062 0.000 1.212 337 W CA 0.812 58.082 57.345 -0.125 0.000 1.260 337 W CB -0.064 29.300 29.460 -0.159 0.000 1.131 337 W HN -0.036 nan 8.180 nan 0.000 0.530 338 K N -0.305 120.191 120.400 0.160 0.000 2.103 338 K HA -0.065 4.255 4.320 0.000 0.000 0.204 338 K C 2.217 178.899 176.600 0.138 0.000 1.052 338 K CA 1.211 57.574 56.287 0.127 0.000 0.945 338 K CB -0.427 32.110 32.500 0.061 0.000 0.722 338 K HN 0.081 nan 8.250 nan 0.000 0.443 339 A N 1.628 124.487 122.820 0.066 0.000 1.930 339 A HA -0.153 4.167 4.320 0.000 0.000 0.217 339 A C 1.904 179.570 177.584 0.136 0.000 1.175 339 A CA 1.247 53.337 52.037 0.088 0.000 0.627 339 A CB -0.184 18.799 19.000 -0.028 0.000 0.815 339 A HN 0.152 nan 8.150 nan 0.000 0.443 340 E N -0.308 119.932 120.200 0.066 0.000 2.077 340 E HA -0.190 4.160 4.350 0.000 0.000 0.193 340 E C 2.225 178.999 176.600 0.291 0.000 0.989 340 E CA 0.959 57.420 56.400 0.102 0.000 0.800 340 E CB -0.355 29.321 29.700 -0.039 0.000 0.746 340 E HN 0.612 nan 8.360 nan 0.000 0.452 341 R N 0.078 120.779 120.500 0.335 0.000 2.073 341 R HA -0.155 4.185 4.340 0.000 0.000 0.234 341 R C 2.346 178.967 176.300 0.535 0.000 1.134 341 R CA 1.155 57.518 56.100 0.438 0.000 0.952 341 R CB -0.439 30.052 30.300 0.318 0.000 0.850 341 R HN 0.116 nan 8.270 nan 0.000 0.433 342 F N 1.440 121.541 119.950 0.253 0.000 2.095 342 F HA -0.179 4.348 4.527 0.000 0.000 0.298 342 F C 2.294 178.245 175.800 0.251 0.000 1.104 342 F CA 1.973 60.108 58.000 0.223 0.000 1.232 342 F CB -0.508 38.561 39.000 0.115 0.000 0.987 342 F HN -0.029 nan 8.300 nan 0.000 0.475 343 S N -0.476 115.276 115.700 0.087 0.000 2.382 343 S HA -0.245 4.226 4.470 0.000 0.000 0.228 343 S C 1.593 176.175 174.600 -0.030 0.000 1.027 343 S CA 1.246 59.405 58.200 -0.068 0.000 0.991 343 S CB -1.010 62.201 63.200 0.018 0.000 0.823 343 S HN 0.738 nan 8.310 nan 0.000 0.469 344 W N 1.157 122.472 121.300 0.024 0.000 2.379 344 W HA -0.111 4.549 4.660 0.000 0.000 0.307 344 W C 1.972 178.524 176.519 0.057 0.000 1.200 344 W CA 0.947 58.351 57.345 0.098 0.000 1.297 344 W CB -0.786 28.788 29.460 0.189 0.000 1.140 344 W HN 0.366 nan 8.180 nan 0.000 0.507 345 W N 1.078 122.110 121.300 -0.447 0.000 2.333 345 W HA -0.272 4.388 4.660 0.000 0.000 0.316 345 W C 2.389 178.558 176.519 -0.583 0.000 1.215 345 W CA 2.990 59.907 57.345 -0.714 0.000 1.278 345 W CB -0.706 28.548 29.460 -0.342 0.000 1.154 345 W HN -0.199 nan 8.180 nan 0.000 0.486 346 M N -0.049 119.239 119.600 -0.521 0.000 2.108 346 M HA -0.203 4.277 4.480 0.000 0.000 0.261 346 M C 1.836 177.828 176.300 -0.515 0.000 1.066 346 M CA 2.294 57.214 55.300 -0.633 0.000 1.107 346 M CB -1.859 30.406 32.600 -0.558 0.000 1.356 346 M HN -0.010 nan 8.290 nan 0.000 0.406 347 T N 0.915 115.227 114.554 -0.403 0.000 2.708 347 T HA -0.110 4.240 4.350 0.000 0.000 0.266 347 T C 1.942 176.576 174.700 -0.110 0.000 1.037 347 T CA 2.076 64.015 62.100 -0.268 0.000 1.146 347 T CB -0.381 68.216 68.868 -0.452 0.000 0.865 347 T HN 0.608 nan 8.240 nan 0.000 0.435 348 S N 1.648 117.156 115.700 -0.321 0.000 2.423 348 S HA -0.063 4.407 4.470 0.000 0.000 0.231 348 S C 2.203 176.646 174.600 -0.261 0.000 1.014 348 S CA 1.016 59.093 58.200 -0.205 0.000 0.965 348 S CB -0.686 62.139 63.200 -0.624 0.000 0.785 348 S HN 0.501 nan 8.310 nan 0.000 0.495 349 V N -1.367 118.211 119.914 -0.561 0.000 3.174 349 V HA 0.375 4.496 4.120 0.000 0.000 0.254 349 V C 1.884 177.794 176.094 -0.306 0.000 1.120 349 V CA 0.530 62.516 62.300 -0.524 0.000 1.114 349 V CB -0.747 30.533 31.823 -0.904 0.000 0.756 349 V HN 0.467 nan 8.190 nan 0.000 0.467 350 L N -0.689 120.389 121.223 -0.241 0.000 2.513 350 L HA 0.384 4.724 4.340 0.000 0.000 0.222 350 L C 0.785 177.548 176.870 -0.178 0.000 1.096 350 L CA 0.175 54.923 54.840 -0.153 0.000 0.857 350 L CB -0.176 41.790 42.059 -0.155 0.000 1.026 350 L HN 0.388 nan 8.230 nan 0.000 0.469 351 H N -0.980 117.978 119.070 -0.188 0.000 2.525 351 H HA 0.462 5.018 4.556 0.000 0.000 0.340 351 H C -0.427 174.782 175.328 -0.198 0.000 1.168 351 H CA -0.661 55.175 56.048 -0.353 0.000 1.247 351 H CB 0.955 30.189 29.762 -0.878 0.000 1.568 351 H HN -0.250 nan 8.280 nan 0.000 0.536 352 R N 1.314 121.724 120.500 -0.150 0.000 2.207 352 R HA 0.296 4.636 4.340 0.000 0.000 0.334 352 R C -1.277 175.022 176.300 -0.002 0.000 1.013 352 R CA -0.454 55.656 56.100 0.016 0.000 0.858 352 R CB -0.113 30.199 30.300 0.019 0.000 1.094 352 R HN 0.375 nan 8.270 nan 0.000 0.457 353 F N 4.973 125.022 119.950 0.164 0.000 2.385 353 F HA 0.328 4.855 4.527 0.000 0.000 0.336 353 F C -0.755 175.154 175.800 0.181 0.000 1.100 353 F CA -1.957 56.199 58.000 0.260 0.000 1.116 353 F CB 1.014 40.154 39.000 0.234 0.000 1.166 353 F HN 0.503 nan 8.300 nan 0.000 0.511 354 P HA -0.179 nan 4.420 nan 0.000 0.215 354 P C 0.574 177.984 177.300 0.183 0.000 1.157 354 P CA 1.573 64.802 63.100 0.214 0.000 0.863 354 P CB -0.020 31.790 31.700 0.183 0.000 0.787 355 D N -0.128 120.386 120.400 0.190 0.000 2.344 355 D HA -0.016 4.624 4.640 0.000 0.000 0.242 355 D C -0.374 176.005 176.300 0.131 0.000 1.159 355 D CA 0.032 54.116 54.000 0.139 0.000 0.859 355 D CB -1.079 39.793 40.800 0.120 0.000 0.925 355 D HN 0.038 nan 8.370 nan 0.000 0.510 356 T N 2.475 117.120 114.554 0.152 0.000 2.817 356 T HA 0.119 4.469 4.350 0.000 0.000 0.295 356 T C 0.252 175.013 174.700 0.102 0.000 0.958 356 T CA -0.422 61.755 62.100 0.127 0.000 1.157 356 T CB 0.909 69.865 68.868 0.146 0.000 0.898 356 T HN 0.325 nan 8.240 nan 0.000 0.536 357 D N 2.308 122.767 120.400 0.100 0.000 2.387 357 D HA 0.363 5.003 4.640 0.000 0.000 0.251 357 D C 1.314 177.679 176.300 0.110 0.000 1.141 357 D CA -0.740 53.321 54.000 0.102 0.000 0.987 357 D CB 0.690 41.553 40.800 0.106 0.000 1.116 357 D HN 0.367 nan 8.370 nan 0.000 0.491 358 A N 0.687 123.573 122.820 0.110 0.000 1.908 358 A HA -0.185 4.136 4.320 0.000 0.000 0.218 358 A C 1.974 179.634 177.584 0.126 0.000 1.181 358 A CA 1.472 53.571 52.037 0.103 0.000 0.627 358 A CB -1.169 17.889 19.000 0.096 0.000 0.818 358 A HN 0.603 nan 8.150 nan 0.000 0.445 359 F N 1.473 121.439 119.950 0.026 0.000 2.091 359 F HA -0.212 4.315 4.527 0.000 0.000 0.299 359 F C 2.615 178.429 175.800 0.023 0.000 1.103 359 F CA 2.041 60.055 58.000 0.024 0.000 1.228 359 F CB -0.482 38.530 39.000 0.021 0.000 0.984 359 F HN 0.209 nan 8.300 nan 0.000 0.477 360 S N -0.072 115.658 115.700 0.050 0.000 2.382 360 S HA -0.254 4.216 4.470 0.000 0.000 0.228 360 S C 1.857 176.400 174.600 -0.094 0.000 1.027 360 S CA 1.490 59.658 58.200 -0.054 0.000 0.991 360 S CB -0.448 62.776 63.200 0.038 0.000 0.823 360 S HN 0.541 nan 8.310 nan 0.000 0.469 361 Q N 0.440 120.219 119.800 -0.034 0.000 2.050 361 Q HA -0.040 4.300 4.340 0.000 0.000 0.202 361 Q C 2.457 178.417 176.000 -0.067 0.000 0.980 361 Q CA 0.928 56.717 55.803 -0.022 0.000 0.840 361 Q CB -0.123 28.623 28.738 0.014 0.000 0.898 361 Q HN 0.268 nan 8.270 nan 0.000 0.424 362 R N 0.355 120.790 120.500 -0.109 0.000 2.096 362 R HA -0.081 4.259 4.340 0.000 0.000 0.235 362 R C 2.155 178.339 176.300 -0.193 0.000 1.127 362 R CA 0.887 56.909 56.100 -0.130 0.000 0.968 362 R CB -0.333 29.884 30.300 -0.139 0.000 0.861 362 R HN 0.315 nan 8.270 nan 0.000 0.440 363 I N 1.062 121.433 120.570 -0.331 0.000 2.315 363 I HA -0.256 3.914 4.170 0.000 0.000 0.248 363 I C 2.540 178.573 176.117 -0.140 0.000 1.117 363 I CA 1.184 62.311 61.300 -0.289 0.000 1.404 363 I CB -1.027 36.739 38.000 -0.390 0.000 1.071 363 I HN 0.286 nan 8.210 nan 0.000 0.419 364 Q N 0.706 120.428 119.800 -0.130 0.000 2.084 364 Q HA -0.262 4.078 4.340 0.000 0.000 0.202 364 Q C 2.259 178.197 176.000 -0.104 0.000 0.978 364 Q CA 1.705 57.438 55.803 -0.117 0.000 0.844 364 Q CB -0.030 28.652 28.738 -0.093 0.000 0.898 364 Q HN 0.540 nan 8.270 nan 0.000 0.426 365 Q N -0.667 119.097 119.800 -0.059 0.000 2.119 365 Q HA -0.116 4.225 4.340 0.000 0.000 0.201 365 Q C 1.626 177.626 176.000 -0.000 0.000 0.972 365 Q CA 1.763 57.561 55.803 -0.008 0.000 0.847 365 Q CB 0.150 28.918 28.738 0.051 0.000 0.903 365 Q HN 0.384 nan 8.270 nan 0.000 0.433 366 T N 1.121 115.677 114.554 0.003 0.000 2.904 366 T HA -0.085 4.265 4.350 0.000 0.000 0.267 366 T C 1.414 176.181 174.700 0.111 0.000 1.059 366 T CA 0.920 63.049 62.100 0.049 0.000 1.137 366 T CB -0.053 68.823 68.868 0.013 0.000 0.879 366 T HN 0.302 nan 8.240 nan 0.000 0.467 367 E N 1.188 121.452 120.200 0.107 0.000 2.058 367 E HA -0.066 4.284 4.350 0.000 0.000 0.194 367 E C 2.311 179.088 176.600 0.294 0.000 0.997 367 E CA 0.888 57.468 56.400 0.300 0.000 0.801 367 E CB -0.405 29.407 29.700 0.187 0.000 0.746 367 E HN 0.455 nan 8.360 nan 0.000 0.450 368 L N 0.871 122.062 121.223 -0.053 0.000 1.989 368 L HA -0.223 4.117 4.340 0.000 0.000 0.211 368 L C 2.483 179.241 176.870 -0.188 0.000 1.071 368 L CA 1.431 56.073 54.840 -0.329 0.000 0.749 368 L CB -0.431 40.997 42.059 -1.052 0.000 0.890 368 L HN 0.123 nan 8.230 nan 0.000 0.431 369 E N -1.029 119.142 120.200 -0.049 0.000 2.085 369 E HA -0.285 4.065 4.350 0.000 0.000 0.194 369 E C 1.968 178.660 176.600 0.155 0.000 0.994 369 E CA 1.736 58.242 56.400 0.176 0.000 0.801 369 E CB -0.200 29.637 29.700 0.227 0.000 0.743 369 E HN 0.443 nan 8.360 nan 0.000 0.453 370 Y N 0.085 120.417 120.300 0.053 0.000 2.130 370 Y HA -0.254 4.296 4.550 0.000 0.000 0.287 370 Y C 1.875 177.737 175.900 -0.064 0.000 1.124 370 Y CA 1.533 59.616 58.100 -0.029 0.000 1.118 370 Y CB -0.631 37.766 38.460 -0.105 0.000 0.994 370 Y HN 0.003 nan 8.280 nan 0.000 0.497 371 Y N -0.516 119.735 120.300 -0.083 0.000 2.207 371 Y HA -0.222 4.328 4.550 0.000 0.000 0.287 371 Y C 2.106 177.922 175.900 -0.140 0.000 1.156 371 Y CA 1.292 59.294 58.100 -0.164 0.000 1.182 371 Y CB -0.417 38.136 38.460 0.154 0.000 0.979 371 Y HN 0.178 nan 8.280 nan 0.000 0.521 372 L N -1.535 119.733 121.223 0.074 0.000 2.492 372 L HA 0.101 4.441 4.340 0.000 0.000 0.223 372 L C 2.131 179.016 176.870 0.025 0.000 1.132 372 L CA 1.289 56.172 54.840 0.072 0.000 0.850 372 L CB -0.792 41.350 42.059 0.139 0.000 0.966 372 L HN 0.183 nan 8.230 nan 0.000 0.454 373 G N -2.489 106.282 108.800 -0.047 0.000 3.192 373 G HA2 0.106 4.066 3.960 0.000 0.000 0.239 373 G HA3 0.106 4.066 3.960 0.000 0.000 0.239 373 G C 0.362 175.191 174.900 -0.119 0.000 1.084 373 G CA 0.320 45.395 45.100 -0.042 0.000 0.784 373 G HN 0.238 nan 8.290 nan 0.000 0.540 374 S N -0.221 115.324 115.700 -0.259 0.000 2.472 374 S HA 0.373 4.843 4.470 0.000 0.000 0.303 374 S C 0.952 175.438 174.600 -0.191 0.000 1.099 374 S CA -0.465 57.567 58.200 -0.280 0.000 1.077 374 S CB 1.656 64.495 63.200 -0.603 0.000 1.031 374 S HN 0.074 nan 8.310 nan 0.000 0.487 375 E N 3.159 123.295 120.200 -0.107 0.000 2.118 375 E HA -0.124 4.226 4.350 0.000 0.000 0.195 375 E C 2.097 178.657 176.600 -0.066 0.000 0.992 375 E CA 1.503 57.864 56.400 -0.064 0.000 0.804 375 E CB -0.424 29.255 29.700 -0.035 0.000 0.741 375 E HN 0.772 nan 8.360 nan 0.000 0.458 376 A N 0.879 123.650 122.820 -0.082 0.000 1.929 376 A HA -0.023 4.298 4.320 0.000 0.000 0.216 376 A C 2.460 179.995 177.584 -0.081 0.000 1.176 376 A CA 1.690 53.693 52.037 -0.057 0.000 0.628 376 A CB -0.885 18.099 19.000 -0.027 0.000 0.816 376 A HN 0.327 nan 8.150 nan 0.000 0.444 377 G N 0.067 108.730 108.800 -0.229 0.000 2.421 377 G HA2 -0.174 3.786 3.960 0.000 0.000 0.216 377 G HA3 -0.174 3.786 3.960 0.000 0.000 0.216 377 G C 1.543 176.456 174.900 0.023 0.000 1.171 377 G CA 1.064 46.023 45.100 -0.236 0.000 0.775 377 G HN 0.420 nan 8.290 nan 0.000 0.543 378 L N 0.814 122.017 121.223 -0.034 0.000 2.079 378 L HA -0.087 4.253 4.340 0.000 0.000 0.210 378 L C 3.365 180.249 176.870 0.024 0.000 1.081 378 L CA 1.061 55.913 54.840 0.020 0.000 0.752 378 L CB -0.331 41.728 42.059 -0.001 0.000 0.896 378 L HN 0.307 nan 8.230 nan 0.000 0.433 379 A N -0.061 122.761 122.820 0.003 0.000 1.969 379 A HA -0.186 4.134 4.320 0.000 0.000 0.218 379 A C 2.448 180.028 177.584 -0.006 0.000 1.169 379 A CA 1.969 54.006 52.037 0.000 0.000 0.635 379 A CB -0.858 18.138 19.000 -0.006 0.000 0.810 379 A HN 0.536 nan 8.150 nan 0.000 0.445 380 T N -1.399 113.160 114.554 0.008 0.000 2.777 380 T HA -0.064 4.286 4.350 0.000 0.000 0.266 380 T C 1.818 176.475 174.700 -0.072 0.000 1.040 380 T CA 1.419 63.503 62.100 -0.027 0.000 1.141 380 T CB -0.551 68.321 68.868 0.007 0.000 0.868 380 T HN 0.332 nan 8.240 nan 0.000 0.444 381 I N 2.050 122.618 120.570 -0.002 0.000 2.163 381 I HA -0.047 4.123 4.170 0.000 0.000 0.240 381 I C 3.250 179.390 176.117 0.038 0.000 1.081 381 I CA 1.161 62.518 61.300 0.096 0.000 1.353 381 I CB -0.679 37.433 38.000 0.185 0.000 1.054 381 I HN 0.326 nan 8.210 nan 0.000 0.407 382 A N 1.394 124.234 122.820 0.034 0.000 1.865 382 A HA -0.276 4.044 4.320 0.000 0.000 0.217 382 A C 2.262 179.848 177.584 0.003 0.000 1.191 382 A CA 2.214 54.276 52.037 0.042 0.000 0.623 382 A CB -0.919 18.100 19.000 0.032 0.000 0.826 382 A HN 0.653 nan 8.150 nan 0.000 0.444 383 E N -0.754 119.415 120.200 -0.051 0.000 2.153 383 E HA -0.194 4.156 4.350 0.000 0.000 0.194 383 E C 1.620 178.120 176.600 -0.166 0.000 0.988 383 E CA 1.220 57.575 56.400 -0.075 0.000 0.811 383 E CB -0.406 29.256 29.700 -0.064 0.000 0.746 383 E HN 0.566 nan 8.360 nan 0.000 0.466 384 N N -0.152 118.348 118.700 -0.332 0.000 2.216 384 N HA -0.121 4.619 4.740 0.000 0.000 0.183 384 N C 1.548 176.623 175.510 -0.724 0.000 1.017 384 N CA 0.945 53.582 53.050 -0.688 0.000 0.861 384 N CB -0.211 37.467 38.487 -1.348 0.000 0.986 384 N HN 0.256 nan 8.380 nan 0.000 0.428 385 Y N 1.962 121.931 120.300 -0.553 0.000 2.200 385 Y HA -0.159 4.391 4.550 0.000 0.000 0.290 385 Y C 2.369 178.241 175.900 -0.046 0.000 1.137 385 Y CA 1.165 59.168 58.100 -0.163 0.000 1.163 385 Y CB -0.158 38.331 38.460 0.049 0.000 0.988 385 Y HN -0.097 nan 8.280 nan 0.000 0.518 386 V N -2.086 117.864 119.914 0.061 0.000 2.809 386 V HA 0.292 4.412 4.120 0.000 0.000 0.256 386 V C 0.889 176.968 176.094 -0.023 0.000 1.080 386 V CA 0.848 63.178 62.300 0.049 0.000 1.102 386 V CB -1.125 30.741 31.823 0.072 0.000 0.705 386 V HN 0.604 nan 8.190 nan 0.000 0.475 387 G N 0.301 109.056 108.800 -0.074 0.000 3.363 387 G HA2 0.067 4.027 3.960 0.000 0.000 0.685 387 G HA3 0.067 4.027 3.960 0.000 0.000 0.685 387 G C -1.087 173.802 174.900 -0.019 0.000 1.199 387 G CA -0.453 44.620 45.100 -0.045 0.000 0.946 387 G HN 0.348 nan 8.290 nan 0.000 0.558 388 L N 3.287 124.491 121.223 -0.032 0.000 2.467 388 L HA 0.446 4.787 4.340 0.000 0.000 0.270 388 L C -1.294 175.613 176.870 0.062 0.000 1.205 388 L CA -1.315 53.520 54.840 -0.009 0.000 0.828 388 L CB -0.078 41.964 42.059 -0.028 0.000 1.101 388 L HN 0.447 nan 8.230 nan 0.000 0.479 389 P HA 0.001 nan 4.420 nan 0.000 0.265 389 P C -1.135 176.278 177.300 0.189 0.000 1.193 389 P CA 0.016 63.179 63.100 0.106 0.000 0.765 389 P CB 0.119 31.851 31.700 0.053 0.000 0.823 390 Y N 1.411 121.706 120.300 -0.008 0.000 2.497 390 Y HA 0.058 4.609 4.550 0.000 0.000 0.334 390 Y C 1.447 177.346 175.900 -0.002 0.000 1.199 390 Y CA 0.014 58.112 58.100 -0.003 0.000 1.425 390 Y CB 0.007 38.473 38.460 0.010 0.000 1.291 390 Y HN 0.393 nan 8.280 nan 0.000 0.562 391 E N 1.987 122.257 120.200 0.117 0.000 2.354 391 E HA 0.005 4.356 4.350 0.000 0.000 0.269 391 E C 0.352 177.001 176.600 0.083 0.000 1.036 391 E CA -0.340 56.101 56.400 0.069 0.000 0.876 391 E CB 0.756 30.469 29.700 0.021 0.000 1.009 391 E HN 0.540 nan 8.360 nan 0.000 0.416 392 E N 1.753 121.988 120.200 0.059 0.000 2.502 392 E HA 0.079 4.430 4.350 0.000 0.000 0.194 392 E C -0.134 176.485 176.600 0.033 0.000 1.062 392 E CA -0.131 56.301 56.400 0.052 0.000 0.867 392 E CB -0.320 29.403 29.700 0.039 0.000 0.888 392 E HN 0.464 nan 8.360 nan 0.000 0.510 393 I N -0.236 120.349 120.570 0.025 0.000 8.944 393 I HA -0.315 3.855 4.170 0.000 0.000 0.128 393 I C 0.082 176.203 176.117 0.006 0.000 1.865 393 I CA 0.699 62.007 61.300 0.013 0.000 2.037 393 I CB -0.411 37.594 38.000 0.008 0.000 3.926 393 I HN 0.019 nan 8.210 nan 0.000 0.169 394 E N 0.000 120.202 120.200 0.004 0.000 2.725 394 E HA 0.000 4.350 4.350 0.000 0.000 0.291 394 E CA 0.000 56.401 56.400 0.001 0.000 0.976 394 E CB 0.000 29.700 29.700 0.000 0.000 0.812 394 E HN 0.000 nan 8.360 nan 0.000 0.440