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 1bgn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTQVAIIGA GPSGLLLGQL LHKAGIDNVI LERQTPDYVL GRIRAGVLEQ DATA SEQUENCE GMVDLLREAG VDRRMARDGL VHEGVEIAFA GQRRRIDLKR LSGGKTVTVY DATA SEQUENCE GQTEVTRDLM EAREASGATT VYQAAEVRLH DLQGERPYVT FERDGERLRL DATA SEQUENCE DCDYIAGCDG FHGISRQSIP AERLKVFERV YPFGWLGLLA DTPPVSHELI DATA SEQUENCE YANHPRGFAL CSQRSATRSR YYVQVPLTEK VEDWSDERFW TELKARLPAE DATA SEQUENCE VAEKLVTGPS LEKSIAPLTS FVVEPMQHGR LFLAGDAAHI VPPTGAKGLN DATA SEQUENCE LAASDVSTLY RLLLKAYREG RGELLERYSA ICLRRIWKAE RFSWWMTSVL DATA SEQUENCE HRFPDTDAFS QRIQQTELEY YLGSEAGLAT IAENYVGLPY E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.337 176.300 0.062 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.654 32.600 0.090 0.000 1.302 2 K N 0.435 120.867 120.400 0.054 0.000 2.477 2 K HA 0.924 5.244 4.320 0.000 0.000 0.255 2 K C -1.590 175.041 176.600 0.051 0.000 0.952 2 K CA -0.031 56.288 56.287 0.052 0.000 0.826 2 K CB 2.897 35.418 32.500 0.034 0.000 1.331 2 K HN 0.923 nan 8.250 nan 0.000 0.437 3 T N 0.518 115.106 114.554 0.056 0.000 2.731 3 T HA 0.278 4.628 4.350 0.000 0.000 0.300 3 T C -0.312 174.422 174.700 0.057 0.000 1.283 3 T CA -0.314 61.814 62.100 0.047 0.000 1.005 3 T CB 1.345 70.242 68.868 0.048 0.000 1.420 3 T HN 0.598 nan 8.240 nan 0.000 0.503 4 Q N -0.187 119.639 119.800 0.042 0.000 2.084 4 Q HA 0.303 4.643 4.340 0.000 0.000 0.194 4 Q C -0.025 176.087 176.000 0.186 0.000 0.969 4 Q CA 0.748 56.602 55.803 0.085 0.000 0.829 4 Q CB 0.379 29.049 28.738 -0.114 0.000 0.904 4 Q HN 0.360 nan 8.270 nan 0.000 0.464 5 V N 1.209 121.207 119.914 0.140 0.000 2.409 5 V HA 0.519 4.640 4.120 0.000 0.000 0.291 5 V C -0.731 175.429 176.094 0.110 0.000 1.020 5 V CA -0.753 61.658 62.300 0.185 0.000 0.848 5 V CB 1.265 33.192 31.823 0.174 0.000 0.990 5 V HN 0.226 nan 8.190 nan 0.000 0.430 6 A N 6.640 129.528 122.820 0.112 0.000 2.301 6 A HA 0.836 5.157 4.320 0.000 0.000 0.298 6 A C -0.499 177.111 177.584 0.042 0.000 1.185 6 A CA -0.342 51.729 52.037 0.057 0.000 0.830 6 A CB 0.267 19.303 19.000 0.060 0.000 1.112 6 A HN 0.790 nan 8.150 nan 0.000 0.508 7 I N 3.937 124.504 120.570 -0.005 0.000 2.382 7 I HA 0.250 4.420 4.170 0.000 0.000 0.286 7 I C -0.763 175.320 176.117 -0.057 0.000 1.002 7 I CA -0.583 60.709 61.300 -0.015 0.000 1.135 7 I CB 1.563 39.551 38.000 -0.020 0.000 1.288 7 I HN 0.408 nan 8.210 nan 0.000 0.448 8 I N 5.544 126.088 120.570 -0.043 0.000 2.301 8 I HA 0.533 4.703 4.170 0.000 0.000 0.292 8 I C 0.694 176.777 176.117 -0.057 0.000 1.046 8 I CA -0.306 60.955 61.300 -0.066 0.000 1.282 8 I CB 0.047 38.017 38.000 -0.051 0.000 1.409 8 I HN 0.821 nan 8.210 nan 0.000 0.484 9 G N 4.713 113.466 108.800 -0.078 0.000 3.363 9 G HA2 0.184 4.144 3.960 0.000 0.000 0.685 9 G HA3 0.184 4.144 3.960 0.000 0.000 0.685 9 G C -0.286 174.585 174.900 -0.050 0.000 1.199 9 G CA -0.393 44.676 45.100 -0.051 0.000 0.946 9 G HN 0.933 nan 8.290 nan 0.000 0.558 10 A N 1.652 124.449 122.820 -0.040 0.000 2.842 10 A HA 0.775 5.096 4.320 0.000 0.000 0.298 10 A C 1.353 178.970 177.584 0.054 0.000 1.293 10 A CA 1.076 53.104 52.037 -0.015 0.000 0.959 10 A CB -0.201 18.764 19.000 -0.059 0.000 1.119 10 A HN 2.041 nan 8.150 nan 0.000 0.564 11 G N 0.085 108.911 108.800 0.044 0.000 2.510 11 G HA2 0.454 4.414 3.960 0.000 0.000 0.280 11 G HA3 0.454 4.414 3.960 0.000 0.000 0.280 11 G C -0.863 174.066 174.900 0.048 0.000 1.386 11 G CA -0.840 44.295 45.100 0.058 0.000 1.047 11 G HN 0.113 nan 8.290 nan 0.000 0.527 12 P HA -0.105 nan 4.420 nan 0.000 0.215 12 P C 1.945 179.270 177.300 0.042 0.000 1.153 12 P CA 1.576 64.704 63.100 0.047 0.000 0.853 12 P CB 0.067 31.798 31.700 0.052 0.000 0.788 13 S N 0.286 116.011 115.700 0.041 0.000 2.351 13 S HA -0.114 4.356 4.470 0.000 0.000 0.220 13 S C 2.367 176.983 174.600 0.028 0.000 1.035 13 S CA 1.810 60.034 58.200 0.040 0.000 1.031 13 S CB -1.508 61.716 63.200 0.040 0.000 0.928 13 S HN 0.330 nan 8.310 nan 0.000 0.433 14 G N 1.431 110.241 108.800 0.017 0.000 2.418 14 G HA2 -0.145 3.815 3.960 0.000 0.000 0.217 14 G HA3 -0.145 3.815 3.960 0.000 0.000 0.217 14 G C 1.379 176.277 174.900 -0.004 0.000 1.158 14 G CA 0.716 45.817 45.100 0.002 0.000 0.771 14 G HN 0.416 nan 8.290 nan 0.000 0.545 15 L N -0.441 120.785 121.223 0.004 0.000 2.046 15 L HA -0.019 4.321 4.340 0.000 0.000 0.208 15 L C 2.688 179.556 176.870 -0.003 0.000 1.077 15 L CA 0.505 55.347 54.840 0.003 0.000 0.747 15 L CB -0.423 41.650 42.059 0.023 0.000 0.896 15 L HN 0.223 nan 8.230 nan 0.000 0.432 16 L N -0.230 120.996 121.223 0.005 0.000 2.046 16 L HA -0.199 4.141 4.340 0.000 0.000 0.208 16 L C 2.289 179.136 176.870 -0.039 0.000 1.077 16 L CA 1.623 56.458 54.840 -0.008 0.000 0.747 16 L CB -0.584 41.484 42.059 0.014 0.000 0.896 16 L HN 0.128 nan 8.230 nan 0.000 0.432 17 L N -0.226 120.987 121.223 -0.016 0.000 2.046 17 L HA 0.015 4.355 4.340 0.000 0.000 0.208 17 L C 2.333 179.189 176.870 -0.023 0.000 1.077 17 L CA 2.068 56.898 54.840 -0.017 0.000 0.747 17 L CB -1.413 40.657 42.059 0.017 0.000 0.896 17 L HN 0.300 nan 8.230 nan 0.000 0.432 18 G N -1.449 107.343 108.800 -0.013 0.000 2.418 18 G HA2 -0.346 3.614 3.960 0.000 0.000 0.217 18 G HA3 -0.346 3.614 3.960 0.000 0.000 0.217 18 G C 1.514 176.416 174.900 0.004 0.000 1.158 18 G CA 0.871 45.969 45.100 -0.003 0.000 0.771 18 G HN 0.448 nan 8.290 nan 0.000 0.545 19 Q N 0.086 119.872 119.800 -0.024 0.000 2.046 19 Q HA 0.092 4.432 4.340 0.000 0.000 0.200 19 Q C 2.580 178.550 176.000 -0.051 0.000 0.975 19 Q CA 1.028 56.820 55.803 -0.018 0.000 0.836 19 Q CB -0.441 28.278 28.738 -0.032 0.000 0.896 19 Q HN 0.509 nan 8.270 nan 0.000 0.428 20 L N -0.493 120.622 121.223 -0.181 0.000 2.017 20 L HA -0.199 4.141 4.340 0.000 0.000 0.208 20 L C 2.294 179.005 176.870 -0.264 0.000 1.073 20 L CA 1.046 55.622 54.840 -0.439 0.000 0.745 20 L CB -0.477 41.022 42.059 -0.934 0.000 0.894 20 L HN 0.270 nan 8.230 nan 0.000 0.432 21 L N -1.277 119.906 121.223 -0.067 0.000 2.056 21 L HA -0.246 4.094 4.340 0.000 0.000 0.207 21 L C 2.663 179.570 176.870 0.062 0.000 1.078 21 L CA 1.223 56.121 54.840 0.098 0.000 0.749 21 L CB -0.705 41.411 42.059 0.095 0.000 0.901 21 L HN 0.309 nan 8.230 nan 0.000 0.433 22 H N 0.727 119.783 119.070 -0.022 0.000 2.319 22 H HA -0.177 4.379 4.556 0.000 0.000 0.299 22 H C 2.204 177.526 175.328 -0.010 0.000 1.092 22 H CA 1.776 57.812 56.048 -0.020 0.000 1.302 22 H CB 0.143 29.890 29.762 -0.024 0.000 1.373 22 H HN 0.086 nan 8.280 nan 0.000 0.497 23 K N -0.450 119.961 120.400 0.017 0.000 2.209 23 K HA -0.023 4.297 4.320 0.000 0.000 0.204 23 K C 1.846 178.431 176.600 -0.025 0.000 1.048 23 K CA 0.834 57.111 56.287 -0.018 0.000 0.940 23 K CB 0.085 32.594 32.500 0.015 0.000 0.729 23 K HN 0.374 nan 8.250 nan 0.000 0.451 24 A N 0.165 122.999 122.820 0.023 0.000 2.251 24 A HA 0.235 4.555 4.320 0.000 0.000 0.209 24 A C 1.244 178.816 177.584 -0.020 0.000 1.187 24 A CA 0.681 52.755 52.037 0.062 0.000 0.823 24 A CB -0.107 19.021 19.000 0.213 0.000 0.846 24 A HN 0.382 nan 8.150 nan 0.000 0.486 25 G N -0.792 107.944 108.800 -0.108 0.000 2.141 25 G HA2 -0.208 3.752 3.960 0.000 0.000 0.242 25 G HA3 -0.208 3.752 3.960 0.000 0.000 0.242 25 G C 0.029 174.839 174.900 -0.151 0.000 0.982 25 G CA 0.229 45.241 45.100 -0.146 0.000 0.662 25 G HN 0.481 nan 8.290 nan 0.000 0.527 26 I N 2.106 122.593 120.570 -0.138 0.000 2.307 26 I HA 0.250 4.420 4.170 0.000 0.000 0.289 26 I C -0.316 175.728 176.117 -0.123 0.000 1.021 26 I CA -0.904 60.274 61.300 -0.204 0.000 1.224 26 I CB 0.833 38.705 38.000 -0.214 0.000 1.376 26 I HN -0.035 nan 8.210 nan 0.000 0.470 27 D N 6.193 126.521 120.400 -0.119 0.000 2.414 27 D HA 0.143 4.784 4.640 0.000 0.000 0.242 27 D C -0.374 175.924 176.300 -0.003 0.000 1.129 27 D CA 0.397 54.384 54.000 -0.022 0.000 0.885 27 D CB 0.900 41.690 40.800 -0.016 0.000 1.198 27 D HN 0.649 nan 8.370 nan 0.000 0.437 28 N N -1.222 117.503 118.700 0.042 0.000 2.396 28 N HA 0.536 5.277 4.740 0.000 0.000 0.275 28 N C -1.724 173.795 175.510 0.015 0.000 1.218 28 N CA -0.928 52.142 53.050 0.033 0.000 0.812 28 N CB 1.460 39.970 38.487 0.037 0.000 1.592 28 N HN 0.044 nan 8.380 nan 0.000 0.480 29 V N 1.306 121.218 119.914 -0.003 0.000 2.604 29 V HA 0.502 4.622 4.120 0.000 0.000 0.305 29 V C -0.374 175.671 176.094 -0.082 0.000 1.043 29 V CA -0.675 61.600 62.300 -0.042 0.000 0.888 29 V CB 1.405 33.207 31.823 -0.036 0.000 0.995 29 V HN 0.681 nan 8.190 nan 0.000 0.429 30 I N 5.231 125.723 120.570 -0.131 0.000 2.354 30 I HA 0.395 4.566 4.170 0.000 0.000 0.292 30 I C -1.159 174.797 176.117 -0.268 0.000 0.989 30 I CA -0.708 60.488 61.300 -0.173 0.000 1.188 30 I CB 1.758 39.654 38.000 -0.175 0.000 1.342 30 I HN 0.276 nan 8.210 nan 0.000 0.457 31 L N 6.203 127.263 121.223 -0.272 0.000 2.305 31 L HA 0.441 4.781 4.340 0.000 0.000 0.284 31 L C -0.254 176.451 176.870 -0.275 0.000 1.013 31 L CA -0.462 54.168 54.840 -0.350 0.000 0.819 31 L CB 1.171 42.989 42.059 -0.401 0.000 1.227 31 L HN 0.486 nan 8.230 nan 0.000 0.417 32 E N 2.483 122.503 120.200 -0.300 0.000 2.210 32 E HA 0.359 4.709 4.350 0.000 0.000 0.266 32 E C 0.666 177.214 176.600 -0.087 0.000 0.883 32 E CA -0.472 55.815 56.400 -0.189 0.000 0.761 32 E CB 1.433 30.982 29.700 -0.252 0.000 1.156 32 E HN 0.432 nan 8.360 nan 0.000 0.412 33 R N 2.885 123.353 120.500 -0.052 0.000 2.092 33 R HA -0.029 4.312 4.340 0.000 0.000 0.231 33 R C 0.327 176.613 176.300 -0.024 0.000 1.119 33 R CA 1.052 57.130 56.100 -0.037 0.000 0.970 33 R CB 0.225 30.493 30.300 -0.054 0.000 0.864 33 R HN 0.566 nan 8.270 nan 0.000 0.440 34 Q N 0.300 120.092 119.800 -0.014 0.000 2.162 34 Q HA 0.141 4.481 4.340 0.000 0.000 0.197 34 Q C 0.015 176.095 176.000 0.133 0.000 1.013 34 Q CA 0.069 55.852 55.803 -0.033 0.000 1.040 34 Q CB 1.063 29.720 28.738 -0.134 0.000 1.114 34 Q HN 0.241 nan 8.270 nan 0.000 0.547 35 T N -3.118 111.486 114.554 0.085 0.000 2.927 35 T HA 0.299 4.649 4.350 0.000 0.000 0.281 35 T C -2.021 172.636 174.700 -0.072 0.000 0.998 35 T CA -1.820 60.293 62.100 0.022 0.000 1.019 35 T CB 1.022 69.892 68.868 0.004 0.000 1.061 35 T HN 0.133 nan 8.240 nan 0.000 0.518 36 P HA -0.091 nan 4.420 nan 0.000 0.216 36 P C 1.106 178.330 177.300 -0.127 0.000 1.150 36 P CA 1.042 63.874 63.100 -0.448 0.000 0.837 36 P CB 0.025 31.354 31.700 -0.618 0.000 0.786 37 D N -1.708 118.643 120.400 -0.081 0.000 2.117 37 D HA -0.205 4.435 4.640 0.000 0.000 0.197 37 D C 1.929 178.248 176.300 0.031 0.000 0.987 37 D CA 1.194 55.181 54.000 -0.023 0.000 0.829 37 D CB -0.722 40.069 40.800 -0.013 0.000 0.961 37 D HN 0.232 nan 8.370 nan 0.000 0.460 38 Y N 2.208 122.487 120.300 -0.035 0.000 2.181 38 Y HA -0.216 4.334 4.550 0.000 0.000 0.288 38 Y C 2.392 178.293 175.900 0.002 0.000 1.146 38 Y CA 0.977 59.072 58.100 -0.009 0.000 1.164 38 Y CB -0.283 38.181 38.460 0.006 0.000 0.982 38 Y HN -0.251 nan 8.280 nan 0.000 0.515 39 V N -0.353 119.707 119.914 0.244 0.000 2.343 39 V HA -0.295 3.825 4.120 0.000 0.000 0.247 39 V C 2.205 178.331 176.094 0.053 0.000 1.051 39 V CA 1.542 63.944 62.300 0.170 0.000 1.036 39 V CB -0.797 31.131 31.823 0.174 0.000 0.654 39 V HN 0.317 nan 8.190 nan 0.000 0.451 40 L N 1.120 122.352 121.223 0.016 0.000 2.362 40 L HA 0.026 4.366 4.340 0.000 0.000 0.219 40 L C 2.306 179.142 176.870 -0.056 0.000 1.134 40 L CA 1.858 56.685 54.840 -0.021 0.000 0.807 40 L CB -1.440 40.601 42.059 -0.030 0.000 0.927 40 L HN 0.360 nan 8.230 nan 0.000 0.447 41 G N -1.167 107.576 108.800 -0.095 0.000 2.712 41 G HA2 -0.099 3.862 3.960 0.000 0.000 0.212 41 G HA3 -0.099 3.862 3.960 0.000 0.000 0.212 41 G C 0.871 175.690 174.900 -0.135 0.000 1.142 41 G CA -0.327 44.688 45.100 -0.142 0.000 0.789 41 G HN 0.262 nan 8.290 nan 0.000 0.535 42 R N 0.800 121.239 120.500 -0.103 0.000 2.296 42 R HA 0.216 4.556 4.340 0.000 0.000 0.323 42 R C 0.836 177.114 176.300 -0.037 0.000 1.067 42 R CA -0.640 55.422 56.100 -0.063 0.000 0.946 42 R CB 0.989 31.280 30.300 -0.016 0.000 0.991 42 R HN 0.031 nan 8.270 nan 0.000 0.448 43 I N 2.454 123.005 120.570 -0.032 0.000 2.141 43 I HA -0.179 3.991 4.170 0.000 0.000 0.236 43 I C 1.663 177.788 176.117 0.013 0.000 1.071 43 I CA 1.145 62.433 61.300 -0.021 0.000 1.345 43 I CB -0.805 37.179 38.000 -0.027 0.000 1.066 43 I HN 0.727 nan 8.210 nan 0.000 0.406 44 R N -0.112 120.418 120.500 0.050 0.000 3.750 44 R HA -0.253 4.087 4.340 0.000 0.000 0.495 44 R C 0.742 177.101 176.300 0.099 0.000 0.241 44 R CA 1.209 57.354 56.100 0.076 0.000 1.551 44 R CB -2.093 28.235 30.300 0.046 0.000 0.956 44 R HN 0.434 nan 8.270 nan 0.000 0.584 45 A N 0.421 123.284 122.820 0.071 0.000 2.555 45 A HA 0.371 4.691 4.320 0.000 0.000 0.233 45 A C 1.278 178.904 177.584 0.070 0.000 1.060 45 A CA 0.895 52.980 52.037 0.079 0.000 0.759 45 A CB 0.229 19.265 19.000 0.061 0.000 0.995 45 A HN 0.747 nan 8.150 nan 0.000 0.506 46 G N 0.164 109.019 108.800 0.092 0.000 2.663 46 G HA2 0.399 4.359 3.960 0.000 0.000 0.200 46 G HA3 0.399 4.359 3.960 0.000 0.000 0.200 46 G C -0.174 174.767 174.900 0.068 0.000 1.114 46 G CA 0.411 45.552 45.100 0.067 0.000 0.861 46 G HN 0.728 nan 8.290 nan 0.000 0.702 47 V N 2.516 122.483 119.914 0.088 0.000 2.370 47 V HA 0.564 4.684 4.120 0.000 0.000 0.283 47 V C -0.459 175.672 176.094 0.063 0.000 1.023 47 V CA -0.563 61.784 62.300 0.079 0.000 0.857 47 V CB 1.408 33.307 31.823 0.127 0.000 0.985 47 V HN 0.143 nan 8.190 nan 0.000 0.443 48 L N 4.093 125.354 121.223 0.063 0.000 2.346 48 L HA 0.620 4.960 4.340 0.000 0.000 0.276 48 L C 0.199 177.098 176.870 0.048 0.000 1.006 48 L CA -0.656 54.222 54.840 0.063 0.000 0.817 48 L CB 2.021 44.132 42.059 0.086 0.000 1.272 48 L HN 0.566 nan 8.230 nan 0.000 0.421 49 E N 0.637 120.863 120.200 0.043 0.000 2.345 49 E HA 0.036 4.386 4.350 0.000 0.000 0.259 49 E C 0.114 176.732 176.600 0.030 0.000 1.117 49 E CA -0.451 55.970 56.400 0.036 0.000 0.913 49 E CB 1.130 30.859 29.700 0.049 0.000 1.057 49 E HN 0.425 nan 8.360 nan 0.000 0.432 50 Q N 1.160 120.966 119.800 0.010 0.000 2.170 50 Q HA -0.105 4.235 4.340 0.000 0.000 0.203 50 Q C 1.799 177.756 176.000 -0.071 0.000 0.976 50 Q CA 2.104 57.895 55.803 -0.021 0.000 0.858 50 Q CB -0.561 28.161 28.738 -0.026 0.000 0.907 50 Q HN 0.773 nan 8.270 nan 0.000 0.433 51 G N 0.322 109.054 108.800 -0.113 0.000 2.422 51 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 51 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 51 G C 1.456 176.293 174.900 -0.106 0.000 1.146 51 G CA 1.005 45.912 45.100 -0.321 0.000 0.769 51 G HN 0.496 nan 8.290 nan 0.000 0.547 52 M N 0.338 119.973 119.600 0.059 0.000 2.156 52 M HA 0.067 4.547 4.480 0.000 0.000 0.264 52 M C 2.379 178.704 176.300 0.041 0.000 1.067 52 M CA 1.213 56.574 55.300 0.100 0.000 1.131 52 M CB -0.129 32.539 32.600 0.114 0.000 1.368 52 M HN -0.018 nan 8.290 nan 0.000 0.416 53 V N 1.127 121.049 119.914 0.014 0.000 2.332 53 V HA -0.288 3.832 4.120 0.000 0.000 0.248 53 V C 1.819 177.899 176.094 -0.024 0.000 1.055 53 V CA 2.206 64.502 62.300 -0.007 0.000 1.038 53 V CB -1.002 30.812 31.823 -0.015 0.000 0.651 53 V HN 0.504 nan 8.190 nan 0.000 0.450 54 D N -0.524 119.851 120.400 -0.043 0.000 2.183 54 D HA -0.089 4.551 4.640 0.000 0.000 0.203 54 D C 1.898 178.180 176.300 -0.030 0.000 0.969 54 D CA 0.754 54.723 54.000 -0.051 0.000 0.842 54 D CB -0.118 40.628 40.800 -0.090 0.000 0.957 54 D HN 0.318 nan 8.370 nan 0.000 0.484 55 L N 0.511 121.727 121.223 -0.012 0.000 2.141 55 L HA -0.024 4.316 4.340 0.000 0.000 0.209 55 L C 2.129 179.000 176.870 0.003 0.000 1.094 55 L CA 1.037 55.889 54.840 0.019 0.000 0.763 55 L CB -0.309 41.797 42.059 0.079 0.000 0.908 55 L HN -0.008 nan 8.230 nan 0.000 0.437 56 L N -1.107 120.119 121.223 0.006 0.000 2.141 56 L HA -0.197 4.143 4.340 0.000 0.000 0.209 56 L C 2.711 179.574 176.870 -0.012 0.000 1.094 56 L CA 1.177 56.017 54.840 0.001 0.000 0.763 56 L CB -0.422 41.643 42.059 0.009 0.000 0.908 56 L HN 0.261 nan 8.230 nan 0.000 0.437 57 R N 0.358 120.848 120.500 -0.017 0.000 2.075 57 R HA -0.209 4.131 4.340 0.000 0.000 0.232 57 R C 2.259 178.551 176.300 -0.013 0.000 1.126 57 R CA 1.610 57.699 56.100 -0.018 0.000 0.963 57 R CB -0.089 30.198 30.300 -0.021 0.000 0.858 57 R HN 0.327 nan 8.270 nan 0.000 0.435 58 E N -0.211 119.982 120.200 -0.011 0.000 2.118 58 E HA -0.179 4.171 4.350 0.000 0.000 0.195 58 E C 1.272 177.856 176.600 -0.027 0.000 0.992 58 E CA 1.278 57.675 56.400 -0.006 0.000 0.804 58 E CB -0.071 29.635 29.700 0.009 0.000 0.741 58 E HN 0.471 nan 8.360 nan 0.000 0.458 59 A N 0.032 122.826 122.820 -0.045 0.000 2.238 59 A HA 0.235 4.556 4.320 0.000 0.000 0.208 59 A C 1.598 179.169 177.584 -0.023 0.000 1.177 59 A CA 0.806 52.808 52.037 -0.058 0.000 0.804 59 A CB -0.503 18.456 19.000 -0.068 0.000 0.823 59 A HN 0.462 nan 8.150 nan 0.000 0.482 60 G N -0.870 107.922 108.800 -0.013 0.000 2.198 60 G HA2 -0.170 3.791 3.960 0.000 0.000 0.260 60 G HA3 -0.170 3.791 3.960 0.000 0.000 0.260 60 G C 0.446 175.345 174.900 -0.000 0.000 1.025 60 G CA 0.736 45.834 45.100 -0.003 0.000 0.769 60 G HN 1.756 nan 8.290 nan 0.000 0.507 61 V N -2.297 117.615 119.914 -0.002 0.000 2.699 61 V HA 0.598 4.718 4.120 0.000 0.000 0.311 61 V C 0.520 176.613 176.094 -0.002 0.000 1.160 61 V CA 0.283 62.587 62.300 0.007 0.000 1.313 61 V CB 0.748 32.582 31.823 0.018 0.000 1.553 61 V HN 0.308 nan 8.190 nan 0.000 0.630 62 D N -0.241 120.147 120.400 -0.020 0.000 2.500 62 D HA 0.050 4.690 4.640 0.000 0.000 0.217 62 D C 1.517 177.775 176.300 -0.070 0.000 1.159 62 D CA -0.304 53.664 54.000 -0.054 0.000 0.828 62 D CB 0.357 41.125 40.800 -0.053 0.000 1.039 62 D HN 0.423 nan 8.370 nan 0.000 0.512 63 R N 1.309 121.786 120.500 -0.038 0.000 2.103 63 R HA -0.092 4.249 4.340 0.000 0.000 0.234 63 R C 2.289 178.560 176.300 -0.048 0.000 1.132 63 R CA 1.493 57.574 56.100 -0.033 0.000 0.925 63 R CB -0.048 30.247 30.300 -0.008 0.000 0.842 63 R HN 0.031 nan 8.270 nan 0.000 0.430 64 R N 0.049 120.532 120.500 -0.027 0.000 2.120 64 R HA -0.141 4.200 4.340 0.000 0.000 0.234 64 R C 2.425 178.632 176.300 -0.155 0.000 1.123 64 R CA 1.843 57.939 56.100 -0.007 0.000 0.975 64 R CB -0.183 30.177 30.300 0.099 0.000 0.866 64 R HN 0.352 nan 8.270 nan 0.000 0.446 65 M N -0.476 118.909 119.600 -0.358 0.000 2.132 65 M HA -0.103 4.377 4.480 0.000 0.000 0.263 65 M C 2.044 178.091 176.300 -0.423 0.000 1.065 65 M CA 1.959 56.772 55.300 -0.813 0.000 1.122 65 M CB -0.051 32.128 32.600 -0.701 0.000 1.365 65 M HN 0.232 nan 8.290 nan 0.000 0.411 66 A N 0.357 123.044 122.820 -0.223 0.000 2.019 66 A HA -0.193 4.127 4.320 0.000 0.000 0.219 66 A C 2.193 179.726 177.584 -0.085 0.000 1.164 66 A CA 1.774 53.736 52.037 -0.125 0.000 0.644 66 A CB -0.688 18.265 19.000 -0.078 0.000 0.805 66 A HN 0.641 nan 8.150 nan 0.000 0.449 67 R N -0.781 119.672 120.500 -0.079 0.000 2.066 67 R HA -0.067 4.273 4.340 0.000 0.000 0.224 67 R C 0.843 177.138 176.300 -0.008 0.000 1.122 67 R CA 1.486 57.568 56.100 -0.029 0.000 0.974 67 R CB -0.069 30.225 30.300 -0.010 0.000 0.871 67 R HN 0.368 nan 8.270 nan 0.000 0.435 68 D N -0.312 120.083 120.400 -0.009 0.000 2.327 68 D HA 0.076 4.716 4.640 0.000 0.000 0.205 68 D C 0.518 176.882 176.300 0.106 0.000 0.989 68 D CA 0.507 54.556 54.000 0.083 0.000 0.873 68 D CB 0.026 40.958 40.800 0.220 0.000 0.955 68 D HN 0.295 nan 8.370 nan 0.000 0.515 69 G N 0.454 109.226 108.800 -0.047 0.000 2.544 69 G HA2 0.415 4.375 3.960 0.000 0.000 0.242 69 G HA3 0.415 4.375 3.960 0.000 0.000 0.242 69 G C -0.374 174.566 174.900 0.067 0.000 1.247 69 G CA -0.361 44.749 45.100 0.016 0.000 0.840 69 G HN 0.092 nan 8.290 nan 0.000 0.578 70 L N 1.531 122.820 121.223 0.109 0.000 2.305 70 L HA 0.312 4.652 4.340 0.000 0.000 0.284 70 L C -0.101 176.882 176.870 0.187 0.000 1.013 70 L CA -0.907 54.032 54.840 0.165 0.000 0.819 70 L CB 1.984 44.189 42.059 0.244 0.000 1.227 70 L HN 0.155 nan 8.230 nan 0.000 0.417 71 V N 3.011 123.045 119.914 0.199 0.000 2.432 71 V HA 0.197 4.317 4.120 0.000 0.000 0.271 71 V C 0.053 176.346 176.094 0.332 0.000 1.046 71 V CA -0.270 62.144 62.300 0.190 0.000 0.945 71 V CB 0.435 32.325 31.823 0.112 0.000 0.992 71 V HN 0.613 nan 8.190 nan 0.000 0.471 72 H N 3.723 122.837 119.070 0.075 0.000 2.459 72 H HA 0.348 4.904 4.556 0.000 0.000 0.332 72 H C 0.159 175.527 175.328 0.066 0.000 1.094 72 H CA -0.583 55.504 56.048 0.064 0.000 1.224 72 H CB 2.222 32.026 29.762 0.069 0.000 1.449 72 H HN 0.691 nan 8.280 nan 0.000 0.484 73 E N 2.116 122.388 120.200 0.120 0.000 2.476 73 E HA 0.163 4.514 4.350 0.000 0.000 0.199 73 E C 0.641 177.277 176.600 0.061 0.000 1.021 73 E CA -0.244 56.208 56.400 0.086 0.000 0.907 73 E CB 1.190 30.929 29.700 0.064 0.000 0.974 73 E HN 0.689 nan 8.360 nan 0.000 0.489 74 G N 0.357 109.177 108.800 0.034 0.000 2.684 74 G HA2 0.511 4.471 3.960 0.000 0.000 0.290 74 G HA3 0.511 4.471 3.960 0.000 0.000 0.290 74 G C -1.803 173.087 174.900 -0.017 0.000 1.425 74 G CA -0.417 44.683 45.100 0.000 0.000 0.822 74 G HN -0.008 nan 8.290 nan 0.000 0.482 75 V N -0.846 119.046 119.914 -0.038 0.000 3.147 75 V HA 0.806 4.926 4.120 0.000 0.000 0.306 75 V C -1.379 174.721 176.094 0.010 0.000 1.209 75 V CA -0.772 61.517 62.300 -0.019 0.000 1.023 75 V CB 2.191 33.932 31.823 -0.137 0.000 1.059 75 V HN 0.943 nan 8.190 nan 0.000 0.435 76 E N 3.939 124.183 120.200 0.073 0.000 2.238 76 E HA 0.579 4.929 4.350 0.000 0.000 0.267 76 E C -1.676 175.016 176.600 0.153 0.000 0.887 76 E CA -0.753 55.700 56.400 0.087 0.000 0.769 76 E CB 1.822 31.560 29.700 0.062 0.000 1.187 76 E HN 0.573 nan 8.360 nan 0.000 0.416 77 I N 2.700 123.355 120.570 0.142 0.000 2.436 77 I HA 0.453 4.624 4.170 0.000 0.000 0.289 77 I C -0.453 175.792 176.117 0.213 0.000 1.010 77 I CA -0.645 60.761 61.300 0.177 0.000 1.098 77 I CB 1.201 39.280 38.000 0.131 0.000 1.266 77 I HN 0.533 nan 8.210 nan 0.000 0.434 78 A N 7.576 130.514 122.820 0.196 0.000 2.303 78 A HA 0.899 5.219 4.320 0.000 0.000 0.320 78 A C -0.990 176.756 177.584 0.270 0.000 1.192 78 A CA -0.340 51.802 52.037 0.176 0.000 0.821 78 A CB 0.946 19.989 19.000 0.072 0.000 1.188 78 A HN 0.605 nan 8.150 nan 0.000 0.492 79 F N -0.455 119.503 119.950 0.012 0.000 2.678 79 F HA 0.647 5.174 4.527 0.000 0.000 0.308 79 F C 0.350 176.148 175.800 -0.003 0.000 1.118 79 F CA -0.628 57.373 58.000 0.002 0.000 0.959 79 F CB 1.215 40.216 39.000 0.001 0.000 1.305 79 F HN 1.679 nan 8.300 nan 0.000 0.443 80 A N 1.561 124.303 122.820 -0.130 0.000 2.665 80 A HA 0.242 4.563 4.320 0.000 0.000 0.301 80 A C 1.773 179.192 177.584 -0.275 0.000 1.509 80 A CA 1.727 53.632 52.037 -0.220 0.000 0.789 80 A CB -2.268 16.602 19.000 -0.217 0.000 1.024 80 A HN 3.030 nan 8.150 nan 0.000 0.460 81 G N -2.397 106.290 108.800 -0.188 0.000 2.153 81 G HA2 -0.218 3.742 3.960 0.000 0.000 0.252 81 G HA3 -0.218 3.742 3.960 0.000 0.000 0.252 81 G C -0.104 174.684 174.900 -0.187 0.000 0.994 81 G CA 1.099 46.111 45.100 -0.147 0.000 0.698 81 G HN 1.415 nan 8.290 nan 0.000 0.521 82 Q N -1.232 118.392 119.800 -0.293 0.000 2.413 82 Q HA 0.763 5.103 4.340 0.000 0.000 0.276 82 Q C -0.053 175.868 176.000 -0.133 0.000 1.099 82 Q CA -0.892 54.755 55.803 -0.258 0.000 0.814 82 Q CB 1.777 30.246 28.738 -0.448 0.000 1.379 82 Q HN 0.336 nan 8.270 nan 0.000 0.436 83 R N 1.284 121.760 120.500 -0.040 0.000 2.451 83 R HA 0.482 4.822 4.340 0.000 0.000 0.307 83 R C -1.005 175.333 176.300 0.062 0.000 0.965 83 R CA -0.883 55.236 56.100 0.033 0.000 0.865 83 R CB 1.362 31.675 30.300 0.021 0.000 1.174 83 R HN 0.271 nan 8.270 nan 0.000 0.455 84 R N 2.591 123.163 120.500 0.120 0.000 2.387 84 R HA 0.353 4.693 4.340 0.000 0.000 0.314 84 R C -0.316 176.038 176.300 0.090 0.000 0.958 84 R CA -0.846 55.325 56.100 0.119 0.000 0.846 84 R CB 1.908 32.322 30.300 0.190 0.000 1.147 84 R HN 0.500 nan 8.270 nan 0.000 0.447 85 R N 3.137 123.675 120.500 0.063 0.000 2.368 85 R HA 0.446 4.786 4.340 0.000 0.000 0.302 85 R C -0.479 175.842 176.300 0.035 0.000 1.002 85 R CA -0.464 55.662 56.100 0.045 0.000 0.929 85 R CB 0.756 31.079 30.300 0.039 0.000 1.073 85 R HN 0.568 nan 8.270 nan 0.000 0.464 86 I N 3.603 124.184 120.570 0.017 0.000 2.330 86 I HA 0.098 4.268 4.170 0.000 0.000 0.289 86 I C -0.255 175.864 176.117 0.003 0.000 1.001 86 I CA -0.523 60.782 61.300 0.008 0.000 1.193 86 I CB 1.562 39.554 38.000 -0.013 0.000 1.345 86 I HN 0.512 nan 8.210 nan 0.000 0.461 87 D N 7.460 127.868 120.400 0.015 0.000 2.435 87 D HA 0.133 4.773 4.640 0.000 0.000 0.230 87 D C 1.091 177.405 176.300 0.023 0.000 1.215 87 D CA 0.069 54.081 54.000 0.020 0.000 0.947 87 D CB 0.785 41.599 40.800 0.023 0.000 1.048 87 D HN 0.485 nan 8.370 nan 0.000 0.512 88 L N 3.083 124.324 121.223 0.028 0.000 2.012 88 L HA -0.228 4.112 4.340 0.000 0.000 0.210 88 L C 2.396 179.295 176.870 0.048 0.000 1.073 88 L CA 1.163 56.031 54.840 0.047 0.000 0.748 88 L CB -0.405 41.704 42.059 0.083 0.000 0.891 88 L HN 0.282 nan 8.230 nan 0.000 0.431 89 K N 0.759 121.188 120.400 0.049 0.000 1.991 89 K HA -0.249 4.071 4.320 0.000 0.000 0.212 89 K C 2.274 178.892 176.600 0.029 0.000 1.049 89 K CA 1.810 58.122 56.287 0.042 0.000 0.932 89 K CB -0.257 32.269 32.500 0.043 0.000 0.717 89 K HN 0.076 nan 8.250 nan 0.000 0.441 90 R N 0.019 120.535 120.500 0.026 0.000 2.066 90 R HA -0.044 4.296 4.340 0.000 0.000 0.232 90 R C 2.223 178.532 176.300 0.015 0.000 1.131 90 R CA 1.672 57.783 56.100 0.019 0.000 0.955 90 R CB -0.317 29.994 30.300 0.017 0.000 0.851 90 R HN 0.269 nan 8.270 nan 0.000 0.432 91 L N 0.729 121.961 121.223 0.016 0.000 2.291 91 L HA -0.032 4.308 4.340 0.000 0.000 0.214 91 L C 2.122 178.998 176.870 0.009 0.000 1.120 91 L CA 1.193 56.039 54.840 0.011 0.000 0.799 91 L CB -0.041 42.025 42.059 0.010 0.000 0.925 91 L HN 0.340 nan 8.230 nan 0.000 0.446 92 S N -1.283 114.425 115.700 0.015 0.000 2.540 92 S HA 0.267 4.737 4.470 0.000 0.000 0.218 92 S C 1.271 175.876 174.600 0.008 0.000 0.977 92 S CA 0.246 58.452 58.200 0.010 0.000 0.918 92 S CB 0.693 63.906 63.200 0.020 0.000 0.806 92 S HN 0.424 nan 8.310 nan 0.000 0.496 93 G N 0.307 109.112 108.800 0.010 0.000 2.255 93 G HA2 0.261 4.221 3.960 0.000 0.000 0.239 93 G HA3 0.261 4.221 3.960 0.000 0.000 0.239 93 G C 0.932 175.838 174.900 0.010 0.000 1.083 93 G CA 0.135 45.239 45.100 0.008 0.000 0.826 93 G HN 1.776 nan 8.290 nan 0.000 0.493 94 G N -1.425 107.384 108.800 0.016 0.000 2.175 94 G HA2 -0.215 3.745 3.960 0.000 0.000 0.244 94 G HA3 -0.215 3.745 3.960 0.000 0.000 0.244 94 G C 0.457 175.371 174.900 0.023 0.000 0.982 94 G CA 0.915 46.026 45.100 0.018 0.000 0.641 94 G HN 1.032 nan 8.290 nan 0.000 0.527 95 K N 0.950 121.365 120.400 0.026 0.000 2.126 95 K HA 0.630 4.950 4.320 0.000 0.000 0.257 95 K C 0.609 177.243 176.600 0.056 0.000 1.007 95 K CA 0.408 56.714 56.287 0.032 0.000 0.928 95 K CB 1.096 33.611 32.500 0.025 0.000 1.013 95 K HN 0.419 nan 8.250 nan 0.000 0.473 96 T N -2.985 111.609 114.554 0.067 0.000 2.778 96 T HA 0.596 4.946 4.350 0.000 0.000 0.293 96 T C -0.430 174.338 174.700 0.113 0.000 1.144 96 T CA -0.984 61.177 62.100 0.101 0.000 1.010 96 T CB 1.044 69.968 68.868 0.094 0.000 1.325 96 T HN 0.389 nan 8.240 nan 0.000 0.515 97 V N -2.069 117.936 119.914 0.152 0.000 2.960 97 V HA 0.919 5.039 4.120 0.000 0.000 0.315 97 V C -0.610 175.540 176.094 0.095 0.000 1.087 97 V CA -0.775 61.605 62.300 0.133 0.000 0.982 97 V CB 1.622 33.568 31.823 0.205 0.000 1.039 97 V HN 1.109 nan 8.190 nan 0.000 0.437 98 T N 1.832 116.419 114.554 0.054 0.000 2.824 98 T HA 0.599 4.949 4.350 0.000 0.000 0.282 98 T C -0.555 174.148 174.700 0.004 0.000 0.993 98 T CA -0.339 61.778 62.100 0.028 0.000 0.967 98 T CB 1.579 70.466 68.868 0.031 0.000 0.960 98 T HN 0.694 nan 8.240 nan 0.000 0.441 99 V N 4.729 124.604 119.914 -0.066 0.000 2.364 99 V HA 0.487 4.607 4.120 0.000 0.000 0.272 99 V C -1.098 175.076 176.094 0.132 0.000 1.036 99 V CA -0.450 61.818 62.300 -0.054 0.000 0.880 99 V CB 0.207 31.879 31.823 -0.251 0.000 0.991 99 V HN 0.831 nan 8.190 nan 0.000 0.460 100 Y N 3.582 123.870 120.300 -0.020 0.000 2.348 100 Y HA 0.577 5.127 4.550 0.000 0.000 0.321 100 Y C 0.439 176.345 175.900 0.009 0.000 1.163 100 Y CA -0.762 57.338 58.100 0.000 0.000 1.070 100 Y CB 1.405 39.869 38.460 0.007 0.000 1.250 100 Y HN 0.724 nan 8.280 nan 0.000 0.425 101 G N 3.896 112.512 108.800 -0.306 0.000 2.474 101 G HA2 0.023 3.983 3.960 0.000 0.000 0.233 101 G HA3 0.023 3.983 3.960 0.000 0.000 0.233 101 G C 0.572 175.335 174.900 -0.228 0.000 1.278 101 G CA 0.155 45.114 45.100 -0.236 0.000 0.861 101 G HN 0.910 nan 8.290 nan 0.000 0.567 102 Q N 0.431 120.176 119.800 -0.091 0.000 2.167 102 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 102 Q C 2.602 178.561 176.000 -0.067 0.000 0.970 102 Q CA 2.086 57.863 55.803 -0.043 0.000 0.855 102 Q CB -0.229 28.511 28.738 0.002 0.000 0.911 102 Q HN 0.775 nan 8.270 nan 0.000 0.438 103 T N -1.762 112.735 114.554 -0.094 0.000 2.746 103 T HA -0.157 4.193 4.350 0.000 0.000 0.267 103 T C 1.416 176.045 174.700 -0.119 0.000 1.039 103 T CA 1.381 63.429 62.100 -0.087 0.000 1.142 103 T CB -0.250 68.565 68.868 -0.088 0.000 0.866 103 T HN 0.241 nan 8.240 nan 0.000 0.444 104 E N 0.911 120.966 120.200 -0.243 0.000 2.047 104 E HA 0.015 4.365 4.350 0.000 0.000 0.191 104 E C 2.419 178.940 176.600 -0.132 0.000 0.987 104 E CA 0.734 56.943 56.400 -0.318 0.000 0.799 104 E CB -0.782 28.387 29.700 -0.885 0.000 0.752 104 E HN 0.375 nan 8.360 nan 0.000 0.449 105 V N 0.715 120.573 119.914 -0.094 0.000 2.332 105 V HA -0.289 3.831 4.120 0.000 0.000 0.248 105 V C 2.116 178.251 176.094 0.069 0.000 1.055 105 V CA 2.250 64.618 62.300 0.112 0.000 1.038 105 V CB -0.857 31.035 31.823 0.116 0.000 0.651 105 V HN 0.343 nan 8.190 nan 0.000 0.450 106 T N -0.554 114.016 114.554 0.027 0.000 2.821 106 T HA -0.210 4.140 4.350 0.000 0.000 0.267 106 T C 2.039 176.761 174.700 0.035 0.000 1.046 106 T CA 1.606 63.727 62.100 0.035 0.000 1.139 106 T CB -0.248 68.637 68.868 0.029 0.000 0.871 106 T HN 0.390 nan 8.240 nan 0.000 0.454 107 R N 0.900 121.411 120.500 0.018 0.000 2.075 107 R HA -0.127 4.213 4.340 0.000 0.000 0.232 107 R C 1.785 178.109 176.300 0.039 0.000 1.126 107 R CA 1.668 57.779 56.100 0.019 0.000 0.963 107 R CB -0.221 30.079 30.300 0.000 0.000 0.858 107 R HN 0.273 nan 8.270 nan 0.000 0.435 108 D N 0.685 121.123 120.400 0.064 0.000 2.097 108 D HA -0.163 4.477 4.640 0.000 0.000 0.195 108 D C 2.007 178.339 176.300 0.054 0.000 0.989 108 D CA 1.100 55.145 54.000 0.076 0.000 0.827 108 D CB -0.208 40.667 40.800 0.124 0.000 0.966 108 D HN 0.255 nan 8.370 nan 0.000 0.456 109 L N -0.139 121.116 121.223 0.053 0.000 2.056 109 L HA -0.108 4.232 4.340 0.000 0.000 0.207 109 L C 2.579 179.469 176.870 0.034 0.000 1.078 109 L CA 0.795 55.658 54.840 0.038 0.000 0.749 109 L CB -0.251 41.831 42.059 0.039 0.000 0.901 109 L HN 0.006 nan 8.230 nan 0.000 0.433 110 M N -0.806 118.821 119.600 0.046 0.000 2.117 110 M HA -0.223 4.257 4.480 0.000 0.000 0.262 110 M C 2.145 178.467 176.300 0.037 0.000 1.065 110 M CA 1.733 57.067 55.300 0.057 0.000 1.114 110 M CB -0.262 32.377 32.600 0.064 0.000 1.361 110 M HN 0.187 nan 8.290 nan 0.000 0.408 111 E N -0.029 120.188 120.200 0.028 0.000 2.150 111 E HA -0.145 4.205 4.350 0.000 0.000 0.193 111 E C 2.040 178.647 176.600 0.012 0.000 0.985 111 E CA 1.122 57.533 56.400 0.019 0.000 0.814 111 E CB -0.100 29.613 29.700 0.021 0.000 0.752 111 E HN 0.516 nan 8.360 nan 0.000 0.466 112 A N 1.429 124.256 122.820 0.011 0.000 1.897 112 A HA -0.159 4.161 4.320 0.000 0.000 0.215 112 A C 2.091 179.659 177.584 -0.027 0.000 1.181 112 A CA 1.297 53.334 52.037 -0.001 0.000 0.620 112 A CB -0.341 18.662 19.000 0.004 0.000 0.821 112 A HN 0.056 nan 8.150 nan 0.000 0.443 113 R N -0.077 120.405 120.500 -0.030 0.000 2.066 113 R HA -0.197 4.143 4.340 0.000 0.000 0.232 113 R C 2.164 178.426 176.300 -0.064 0.000 1.131 113 R CA 1.903 57.961 56.100 -0.070 0.000 0.955 113 R CB -0.264 30.010 30.300 -0.044 0.000 0.851 113 R HN 0.576 nan 8.270 nan 0.000 0.432 114 E N 0.506 120.697 120.200 -0.015 0.000 2.070 114 E HA -0.201 4.149 4.350 0.000 0.000 0.197 114 E C 1.666 178.257 176.600 -0.016 0.000 1.004 114 E CA 2.005 58.404 56.400 -0.001 0.000 0.805 114 E CB -0.331 29.379 29.700 0.017 0.000 0.744 114 E HN 0.428 nan 8.360 nan 0.000 0.451 115 A N 0.404 123.215 122.820 -0.016 0.000 1.930 115 A HA -0.156 4.164 4.320 0.000 0.000 0.217 115 A C 2.420 179.991 177.584 -0.022 0.000 1.175 115 A CA 2.080 54.111 52.037 -0.011 0.000 0.627 115 A CB -0.963 18.036 19.000 -0.002 0.000 0.815 115 A HN 0.471 nan 8.150 nan 0.000 0.443 116 S N -1.717 113.947 115.700 -0.061 0.000 2.447 116 S HA 0.274 4.744 4.470 0.000 0.000 0.233 116 S C 1.593 176.139 174.600 -0.090 0.000 1.006 116 S CA 1.296 59.443 58.200 -0.088 0.000 0.957 116 S CB -0.544 62.491 63.200 -0.276 0.000 0.773 116 S HN 1.969 nan 8.310 nan 0.000 0.507 117 G N 0.847 109.593 108.800 -0.090 0.000 2.157 117 G HA2 -0.079 3.882 3.960 0.000 0.000 0.248 117 G HA3 -0.079 3.882 3.960 0.000 0.000 0.248 117 G C 0.234 175.086 174.900 -0.080 0.000 0.979 117 G CA 0.034 45.103 45.100 -0.051 0.000 0.650 117 G HN 1.288 nan 8.290 nan 0.000 0.529 118 A N 0.261 122.959 122.820 -0.203 0.000 2.445 118 A HA 0.621 4.941 4.320 0.000 0.000 0.242 118 A C 0.938 178.471 177.584 -0.085 0.000 1.075 118 A CA 1.098 53.024 52.037 -0.185 0.000 0.777 118 A CB 0.226 19.009 19.000 -0.362 0.000 1.013 118 A HN 0.923 nan 8.150 nan 0.000 0.493 119 T N 2.519 117.047 114.554 -0.045 0.000 2.834 119 T HA 0.430 4.781 4.350 0.000 0.000 0.298 119 T C 0.025 174.680 174.700 -0.075 0.000 0.966 119 T CA 0.556 62.634 62.100 -0.037 0.000 1.141 119 T CB 0.089 68.948 68.868 -0.016 0.000 0.905 119 T HN 0.629 nan 8.240 nan 0.000 0.535 120 T N 2.838 117.343 114.554 -0.082 0.000 2.937 120 T HA 0.416 4.766 4.350 0.000 0.000 0.297 120 T C -0.499 174.085 174.700 -0.193 0.000 0.991 120 T CA -0.611 61.380 62.100 -0.182 0.000 0.990 120 T CB 1.315 70.076 68.868 -0.179 0.000 0.991 120 T HN 0.338 nan 8.240 nan 0.000 0.440 121 V N 4.432 124.171 119.914 -0.292 0.000 2.313 121 V HA 0.387 4.507 4.120 0.000 0.000 0.278 121 V C -0.781 175.140 176.094 -0.289 0.000 1.017 121 V CA -0.877 61.301 62.300 -0.204 0.000 0.823 121 V CB -0.156 31.543 31.823 -0.206 0.000 1.010 121 V HN 0.783 nan 8.190 nan 0.000 0.443 122 Y N 2.227 122.510 120.300 -0.027 0.000 2.298 122 Y HA 0.276 4.827 4.550 0.000 0.000 0.329 122 Y C 1.320 177.216 175.900 -0.006 0.000 1.293 122 Y CA -0.191 57.897 58.100 -0.021 0.000 1.388 122 Y CB 0.532 38.989 38.460 -0.006 0.000 1.309 122 Y HN 0.639 nan 8.280 nan 0.000 0.544 123 Q N -0.686 119.211 119.800 0.162 0.000 2.457 123 Q HA -0.230 4.110 4.340 0.000 0.000 0.283 123 Q C -0.645 175.404 176.000 0.081 0.000 1.234 123 Q CA 0.372 56.230 55.803 0.093 0.000 0.877 123 Q CB -1.391 27.403 28.738 0.093 0.000 1.250 123 Q HN 0.628 nan 8.270 nan 0.000 0.481 124 A N 0.297 123.139 122.820 0.037 0.000 2.437 124 A HA 0.638 4.958 4.320 0.000 0.000 0.303 124 A C 0.493 178.124 177.584 0.078 0.000 1.324 124 A CA 0.460 52.533 52.037 0.061 0.000 0.983 124 A CB 0.332 19.221 19.000 -0.187 0.000 1.142 124 A HN 0.482 nan 8.150 nan 0.000 0.541 125 A N 2.720 125.620 122.820 0.133 0.000 2.279 125 A HA 0.630 4.950 4.320 0.000 0.000 0.303 125 A C 0.595 178.244 177.584 0.108 0.000 1.108 125 A CA -0.431 51.657 52.037 0.086 0.000 0.830 125 A CB 0.072 19.110 19.000 0.063 0.000 1.106 125 A HN 0.977 nan 8.150 nan 0.000 0.493 126 E N -0.638 119.598 120.200 0.061 0.000 2.269 126 E HA -0.143 4.207 4.350 0.000 0.000 0.223 126 E C -0.349 176.302 176.600 0.086 0.000 1.244 126 E CA 0.775 57.209 56.400 0.057 0.000 0.713 126 E CB -2.328 27.405 29.700 0.055 0.000 1.178 126 E HN 0.445 nan 8.360 nan 0.000 0.370 127 V N 1.424 121.382 119.914 0.073 0.000 2.599 127 V HA 0.017 4.137 4.120 0.000 0.000 0.300 127 V C 1.028 177.134 176.094 0.020 0.000 1.034 127 V CA 0.710 63.056 62.300 0.077 0.000 1.115 127 V CB 0.654 32.484 31.823 0.012 0.000 0.934 127 V HN 0.152 nan 8.190 nan 0.000 0.485 128 R N 4.763 125.276 120.500 0.021 0.000 2.628 128 R HA 0.598 4.939 4.340 0.000 0.000 0.288 128 R C -1.136 174.969 176.300 -0.326 0.000 0.980 128 R CA -0.731 55.281 56.100 -0.147 0.000 0.891 128 R CB 2.036 32.268 30.300 -0.113 0.000 1.188 128 R HN 0.568 nan 8.270 nan 0.000 0.450 129 L N 3.616 124.560 121.223 -0.464 0.000 2.322 129 L HA 0.556 4.896 4.340 0.000 0.000 0.279 129 L C 0.127 176.541 176.870 -0.760 0.000 1.036 129 L CA -0.681 53.898 54.840 -0.436 0.000 0.807 129 L CB 1.158 43.088 42.059 -0.215 0.000 1.226 129 L HN 0.398 nan 8.230 nan 0.000 0.433 130 H N 1.631 120.463 119.070 -0.397 0.000 2.851 130 H HA 0.180 4.736 4.556 0.000 0.000 0.372 130 H C -0.923 174.174 175.328 -0.386 0.000 1.158 130 H CA -0.779 54.945 56.048 -0.539 0.000 1.159 130 H CB 2.159 31.167 29.762 -1.257 0.000 1.757 130 H HN 0.598 nan 8.280 nan 0.000 0.546 131 D N 1.689 122.050 120.400 -0.065 0.000 2.686 131 D HA -0.174 4.466 4.640 0.000 0.000 0.235 131 D C 1.345 177.635 176.300 -0.017 0.000 1.160 131 D CA 0.434 54.442 54.000 0.012 0.000 0.645 131 D CB -1.175 39.699 40.800 0.122 0.000 1.039 131 D HN 0.517 nan 8.370 nan 0.000 0.423 132 L N -0.416 120.782 121.223 -0.042 0.000 2.127 132 L HA -0.213 4.128 4.340 0.000 0.000 0.211 132 L C 2.293 179.081 176.870 -0.137 0.000 1.089 132 L CA 1.335 56.132 54.840 -0.073 0.000 0.757 132 L CB -0.292 41.753 42.059 -0.023 0.000 0.899 132 L HN 0.234 nan 8.230 nan 0.000 0.434 133 Q N -0.249 119.476 119.800 -0.126 0.000 2.360 133 Q HA 0.136 4.476 4.340 0.000 0.000 0.202 133 Q C 0.993 176.949 176.000 -0.075 0.000 0.915 133 Q CA 0.010 55.723 55.803 -0.149 0.000 0.943 133 Q CB 0.488 29.139 28.738 -0.145 0.000 1.064 133 Q HN 0.459 nan 8.270 nan 0.000 0.511 134 G N 1.396 110.171 108.800 -0.041 0.000 2.557 134 G HA2 0.061 4.021 3.960 0.000 0.000 0.292 134 G HA3 0.061 4.021 3.960 0.000 0.000 0.292 134 G C 0.497 175.378 174.900 -0.032 0.000 1.237 134 G CA -0.358 44.732 45.100 -0.017 0.000 0.978 134 G HN 0.270 nan 8.290 nan 0.000 0.498 135 E N -1.321 118.864 120.200 -0.025 0.000 2.385 135 E HA 0.067 4.417 4.350 0.000 0.000 0.194 135 E C 0.706 177.275 176.600 -0.051 0.000 1.013 135 E CA 0.253 56.624 56.400 -0.048 0.000 0.866 135 E CB 0.317 29.997 29.700 -0.035 0.000 0.832 135 E HN 0.286 nan 8.360 nan 0.000 0.500 136 R N 2.164 122.660 120.500 -0.006 0.000 2.651 136 R HA 0.280 4.620 4.340 0.000 0.000 0.282 136 R C -2.518 173.848 176.300 0.110 0.000 1.565 136 R CA -1.759 54.356 56.100 0.026 0.000 1.661 136 R CB 1.229 31.545 30.300 0.027 0.000 1.189 136 R HN 0.186 nan 8.270 nan 0.000 0.621 137 P HA 0.062 nan 4.420 nan 0.000 0.274 137 P C -1.225 176.223 177.300 0.247 0.000 1.246 137 P CA -0.028 63.144 63.100 0.119 0.000 0.795 137 P CB 0.666 32.380 31.700 0.022 0.000 1.006 138 Y N -2.097 118.258 120.300 0.093 0.000 2.597 138 Y HA 0.672 5.222 4.550 0.000 0.000 0.340 138 Y C -1.543 174.486 175.900 0.216 0.000 1.097 138 Y CA -1.533 56.637 58.100 0.118 0.000 1.037 138 Y CB 0.640 39.143 38.460 0.072 0.000 1.305 138 Y HN 0.077 nan 8.280 nan 0.000 0.463 139 V N 2.060 122.169 119.914 0.325 0.000 2.495 139 V HA 0.697 4.817 4.120 0.000 0.000 0.298 139 V C -0.348 176.003 176.094 0.429 0.000 1.031 139 V CA -0.347 62.123 62.300 0.283 0.000 0.871 139 V CB 1.724 33.659 31.823 0.187 0.000 0.988 139 V HN 1.013 nan 8.190 nan 0.000 0.432 140 T N 1.884 116.695 114.554 0.429 0.000 2.856 140 T HA 0.910 5.260 4.350 0.000 0.000 0.283 140 T C -0.814 174.117 174.700 0.385 0.000 1.008 140 T CA -0.551 61.763 62.100 0.357 0.000 0.997 140 T CB 1.789 70.836 68.868 0.299 0.000 0.992 140 T HN 0.770 nan 8.240 nan 0.000 0.454 141 F N -1.388 118.610 119.950 0.080 0.000 2.713 141 F HA 0.777 5.305 4.527 0.000 0.000 0.311 141 F C -1.259 174.563 175.800 0.036 0.000 1.141 141 F CA -1.338 56.689 58.000 0.046 0.000 0.939 141 F CB 1.185 40.202 39.000 0.028 0.000 1.325 141 F HN 0.582 nan 8.300 nan 0.000 0.453 142 E N 1.218 121.493 120.200 0.125 0.000 2.171 142 E HA 0.489 4.839 4.350 0.000 0.000 0.271 142 E C -1.263 175.404 176.600 0.110 0.000 0.916 142 E CA -1.062 55.342 56.400 0.006 0.000 0.774 142 E CB 2.610 32.327 29.700 0.028 0.000 1.128 142 E HN 0.604 nan 8.360 nan 0.000 0.403 143 R N 3.112 123.631 120.500 0.033 0.000 2.468 143 R HA 0.114 4.455 4.340 0.000 0.000 0.302 143 R C -1.155 175.172 176.300 0.044 0.000 1.041 143 R CA -0.280 55.883 56.100 0.106 0.000 0.899 143 R CB 0.406 30.814 30.300 0.180 0.000 1.167 143 R HN 0.503 nan 8.270 nan 0.000 0.483 144 D N 3.655 124.084 120.400 0.048 0.000 2.746 144 D HA -0.172 4.468 4.640 0.000 0.000 0.236 144 D C 0.775 177.082 176.300 0.011 0.000 1.129 144 D CA 1.836 55.854 54.000 0.029 0.000 0.691 144 D CB -1.108 39.710 40.800 0.030 0.000 1.077 144 D HN 1.070 nan 8.370 nan 0.000 0.432 145 G N -0.290 108.515 108.800 0.008 0.000 2.253 145 G HA2 -0.342 3.618 3.960 0.000 0.000 0.251 145 G HA3 -0.342 3.618 3.960 0.000 0.000 0.251 145 G C 0.065 174.952 174.900 -0.020 0.000 0.998 145 G CA 0.679 45.777 45.100 -0.003 0.000 0.621 145 G HN 0.655 nan 8.290 nan 0.000 0.524 146 E N 0.124 120.303 120.200 -0.035 0.000 2.175 146 E HA 0.709 5.060 4.350 0.000 0.000 0.278 146 E C -0.034 176.494 176.600 -0.121 0.000 0.969 146 E CA -1.107 55.254 56.400 -0.065 0.000 0.796 146 E CB 1.450 31.113 29.700 -0.062 0.000 1.104 146 E HN 0.253 nan 8.360 nan 0.000 0.395 147 R N 3.351 123.778 120.500 -0.122 0.000 2.296 147 R HA 0.243 4.584 4.340 0.000 0.000 0.323 147 R C -0.723 175.423 176.300 -0.256 0.000 1.067 147 R CA 0.015 56.011 56.100 -0.173 0.000 0.946 147 R CB 0.181 30.425 30.300 -0.093 0.000 0.991 147 R HN 0.580 nan 8.270 nan 0.000 0.448 148 L N 3.461 124.384 121.223 -0.500 0.000 2.334 148 L HA 0.622 4.962 4.340 0.000 0.000 0.270 148 L C 0.123 176.760 176.870 -0.388 0.000 1.018 148 L CA -1.138 53.390 54.840 -0.520 0.000 0.811 148 L CB 1.779 43.373 42.059 -0.775 0.000 1.271 148 L HN 0.519 nan 8.230 nan 0.000 0.443 149 R N 1.602 122.016 120.500 -0.144 0.000 2.599 149 R HA 0.655 4.995 4.340 0.000 0.000 0.295 149 R C -1.745 174.643 176.300 0.146 0.000 0.963 149 R CA -0.705 55.422 56.100 0.045 0.000 0.883 149 R CB 1.831 32.122 30.300 -0.015 0.000 1.171 149 R HN 0.486 nan 8.270 nan 0.000 0.450 150 L N 4.103 125.493 121.223 0.277 0.000 2.342 150 L HA 0.450 4.790 4.340 0.000 0.000 0.276 150 L C -1.365 175.634 176.870 0.215 0.000 0.997 150 L CA -0.333 54.656 54.840 0.249 0.000 0.838 150 L CB 1.643 43.884 42.059 0.304 0.000 1.224 150 L HN 0.661 nan 8.230 nan 0.000 0.416 151 D N 4.303 124.787 120.400 0.140 0.000 2.264 151 D HA 0.609 5.249 4.640 0.000 0.000 0.249 151 D C -0.292 176.073 176.300 0.109 0.000 1.070 151 D CA 0.176 54.252 54.000 0.125 0.000 0.912 151 D CB 1.629 42.460 40.800 0.051 0.000 1.193 151 D HN 0.830 nan 8.370 nan 0.000 0.427 152 C N -0.576 118.786 119.300 0.102 0.000 3.284 152 C HA 0.385 4.845 4.460 0.000 0.000 0.348 152 C C 0.442 175.448 174.990 0.027 0.000 1.448 152 C CA -0.674 58.392 59.018 0.081 0.000 1.223 152 C CB 1.270 29.073 27.740 0.104 0.000 1.588 152 C HN 0.494 nan 8.230 nan 0.000 0.451 153 D N -0.581 119.820 120.400 0.001 0.000 2.259 153 D HA 0.217 4.858 4.640 0.000 0.000 0.216 153 D C -0.329 175.676 176.300 -0.490 0.000 0.961 153 D CA 1.666 55.515 54.000 -0.251 0.000 0.878 153 D CB 0.118 40.791 40.800 -0.211 0.000 1.009 153 D HN 0.680 nan 8.370 nan 0.000 0.490 154 Y N -0.670 119.729 120.300 0.165 0.000 2.581 154 Y HA 0.523 5.073 4.550 0.000 0.000 0.345 154 Y C -0.378 175.613 175.900 0.152 0.000 1.036 154 Y CA -0.974 57.237 58.100 0.184 0.000 1.042 154 Y CB 2.001 40.612 38.460 0.252 0.000 1.289 154 Y HN -0.343 nan 8.280 nan 0.000 0.471 155 I N 1.841 122.604 120.570 0.321 0.000 2.466 155 I HA 0.692 4.862 4.170 0.000 0.000 0.289 155 I C -0.737 175.504 176.117 0.206 0.000 1.026 155 I CA -1.022 60.391 61.300 0.188 0.000 1.078 155 I CB 1.929 39.983 38.000 0.090 0.000 1.249 155 I HN 0.714 nan 8.210 nan 0.000 0.429 156 A N 4.451 127.357 122.820 0.143 0.000 2.256 156 A HA 0.691 5.011 4.320 0.000 0.000 0.317 156 A C 0.295 177.916 177.584 0.061 0.000 1.318 156 A CA -0.531 51.574 52.037 0.114 0.000 0.894 156 A CB 0.604 19.646 19.000 0.070 0.000 1.165 156 A HN 0.872 nan 8.150 nan 0.000 0.525 157 G N 0.955 109.791 108.800 0.058 0.000 2.530 157 G HA2 0.410 4.370 3.960 0.000 0.000 0.313 157 G HA3 0.410 4.370 3.960 0.000 0.000 0.313 157 G C 0.026 174.937 174.900 0.018 0.000 0.971 157 G CA -0.148 44.965 45.100 0.022 0.000 1.237 157 G HN 0.746 nan 8.290 nan 0.000 0.446 158 C N 2.900 122.203 119.300 0.005 0.000 2.513 158 C HA 0.213 4.673 4.460 0.000 0.000 0.281 158 C C 0.783 175.769 174.990 -0.007 0.000 1.501 158 C CA -1.004 58.017 59.018 0.004 0.000 1.749 158 C CB -0.605 27.141 27.740 0.010 0.000 2.955 158 C HN 0.812 nan 8.230 nan 0.000 0.532 159 D N -0.170 120.219 120.400 -0.019 0.000 2.427 159 D HA 0.356 4.996 4.640 0.000 0.000 0.224 159 D C 1.061 177.352 176.300 -0.016 0.000 1.157 159 D CA 0.445 54.432 54.000 -0.021 0.000 0.828 159 D CB -0.119 40.660 40.800 -0.035 0.000 0.974 159 D HN 0.509 nan 8.370 nan 0.000 0.498 160 G N 0.457 109.249 108.800 -0.013 0.000 2.750 160 G HA2 -0.350 3.610 3.960 0.000 0.000 0.228 160 G HA3 -0.350 3.610 3.960 0.000 0.000 0.228 160 G C 0.273 175.149 174.900 -0.041 0.000 1.367 160 G CA -0.216 44.887 45.100 0.005 0.000 0.871 160 G HN 0.155 nan 8.290 nan 0.000 0.560 161 F N 0.399 120.239 119.950 -0.183 0.000 2.161 161 F HA -0.010 4.517 4.527 0.000 0.000 0.300 161 F C 2.369 177.903 175.800 -0.443 0.000 1.089 161 F CA 2.642 60.418 58.000 -0.375 0.000 1.282 161 F CB -0.137 38.571 39.000 -0.488 0.000 1.010 161 F HN 0.499 nan 8.300 nan 0.000 0.485 162 H N -0.610 118.355 119.070 -0.175 0.000 2.537 162 H HA 0.292 4.848 4.556 0.000 0.000 0.295 162 H C 1.146 176.372 175.328 -0.171 0.000 1.054 162 H CA 0.017 55.939 56.048 -0.211 0.000 1.156 162 H CB -0.542 29.180 29.762 -0.066 0.000 1.468 162 H HN 0.210 nan 8.280 nan 0.000 0.551 163 G N 0.070 108.804 108.800 -0.110 0.000 2.634 163 G HA2 0.070 4.030 3.960 0.000 0.000 0.255 163 G HA3 0.070 4.030 3.960 0.000 0.000 0.255 163 G C 0.891 175.733 174.900 -0.098 0.000 1.205 163 G CA -0.376 44.676 45.100 -0.080 0.000 0.884 163 G HN 0.343 nan 8.290 nan 0.000 0.549 164 I N 0.543 121.068 120.570 -0.075 0.000 2.761 164 I HA -0.066 4.104 4.170 0.000 0.000 0.261 164 I C 2.791 178.855 176.117 -0.087 0.000 1.198 164 I CA 1.676 62.929 61.300 -0.079 0.000 1.482 164 I CB -0.175 37.784 38.000 -0.068 0.000 1.100 164 I HN 0.521 nan 8.210 nan 0.000 0.445 165 S N 0.645 116.298 115.700 -0.078 0.000 2.356 165 S HA -0.275 4.195 4.470 0.000 0.000 0.223 165 S C 2.346 176.904 174.600 -0.069 0.000 1.032 165 S CA 1.349 59.509 58.200 -0.066 0.000 1.005 165 S CB -0.800 62.375 63.200 -0.042 0.000 0.867 165 S HN 0.561 nan 8.310 nan 0.000 0.449 166 R N 1.108 121.558 120.500 -0.082 0.000 2.148 166 R HA -0.003 4.337 4.340 0.000 0.000 0.227 166 R C 2.422 178.668 176.300 -0.090 0.000 1.103 166 R CA 1.376 57.431 56.100 -0.074 0.000 0.983 166 R CB -0.245 30.002 30.300 -0.088 0.000 0.874 166 R HN 0.618 nan 8.270 nan 0.000 0.451 167 Q N -0.815 118.921 119.800 -0.107 0.000 2.369 167 Q HA 0.009 4.350 4.340 0.000 0.000 0.206 167 Q C 1.347 177.289 176.000 -0.097 0.000 0.963 167 Q CA 1.123 56.865 55.803 -0.101 0.000 0.894 167 Q CB 0.493 29.170 28.738 -0.101 0.000 0.965 167 Q HN 0.220 nan 8.270 nan 0.000 0.475 168 S N 0.236 115.877 115.700 -0.098 0.000 2.593 168 S HA 0.147 4.617 4.470 0.000 0.000 0.217 168 S C 0.597 175.130 174.600 -0.113 0.000 0.966 168 S CA 0.120 58.259 58.200 -0.103 0.000 0.914 168 S CB 0.236 63.373 63.200 -0.105 0.000 0.776 168 S HN 0.221 nan 8.310 nan 0.000 0.523 169 I N 2.741 123.226 120.570 -0.141 0.000 2.353 169 I HA 0.269 4.439 4.170 0.000 0.000 0.293 169 I C -2.544 173.418 176.117 -0.258 0.000 0.992 169 I CA -2.682 58.457 61.300 -0.268 0.000 1.268 169 I CB 0.983 38.844 38.000 -0.233 0.000 1.387 169 I HN -0.190 nan 8.210 nan 0.000 0.478 170 P HA -0.041 nan 4.420 nan 0.000 0.260 170 P C 0.471 177.676 177.300 -0.157 0.000 1.185 170 P CA 0.175 63.155 63.100 -0.200 0.000 0.763 170 P CB 0.828 32.413 31.700 -0.193 0.000 0.776 171 A N 4.540 127.298 122.820 -0.105 0.000 1.958 171 A HA -0.267 4.053 4.320 0.000 0.000 0.221 171 A C 1.754 179.295 177.584 -0.072 0.000 1.178 171 A CA 1.693 53.683 52.037 -0.079 0.000 0.642 171 A CB -0.873 18.091 19.000 -0.059 0.000 0.816 171 A HN 0.617 nan 8.150 nan 0.000 0.453 172 E N -1.474 118.685 120.200 -0.068 0.000 2.478 172 E HA -0.092 4.258 4.350 0.000 0.000 0.198 172 E C 1.940 178.508 176.600 -0.053 0.000 1.046 172 E CA 0.437 56.804 56.400 -0.055 0.000 0.870 172 E CB -0.008 29.666 29.700 -0.042 0.000 0.818 172 E HN 0.488 nan 8.360 nan 0.000 0.527 173 R N -0.025 120.431 120.500 -0.074 0.000 2.246 173 R HA 0.154 4.494 4.340 0.000 0.000 0.199 173 R C 0.162 176.439 176.300 -0.038 0.000 0.984 173 R CA 0.245 56.310 56.100 -0.058 0.000 1.015 173 R CB 0.419 30.650 30.300 -0.114 0.000 0.930 173 R HN -0.008 nan 8.270 nan 0.000 0.475 174 L N 1.917 123.109 121.223 -0.052 0.000 2.322 174 L HA 0.375 4.715 4.340 0.000 0.000 0.279 174 L C -0.515 176.322 176.870 -0.055 0.000 1.036 174 L CA -0.805 54.015 54.840 -0.033 0.000 0.807 174 L CB 1.765 43.804 42.059 -0.034 0.000 1.226 174 L HN 0.016 nan 8.230 nan 0.000 0.433 175 K N 2.317 122.689 120.400 -0.047 0.000 2.307 175 K HA 0.632 4.952 4.320 0.000 0.000 0.263 175 K C -1.223 175.213 176.600 -0.273 0.000 0.973 175 K CA -0.727 55.457 56.287 -0.172 0.000 0.846 175 K CB 2.094 34.499 32.500 -0.158 0.000 1.100 175 K HN 0.222 nan 8.250 nan 0.000 0.438 176 V N 4.106 123.776 119.914 -0.406 0.000 2.472 176 V HA 0.429 4.550 4.120 0.000 0.000 0.290 176 V C -0.951 174.749 176.094 -0.656 0.000 1.037 176 V CA -0.604 61.437 62.300 -0.432 0.000 0.908 176 V CB 0.423 32.096 31.823 -0.250 0.000 0.985 176 V HN 0.607 nan 8.190 nan 0.000 0.454 177 F N 3.012 122.828 119.950 -0.223 0.000 2.493 177 F HA 0.676 5.203 4.527 0.000 0.000 0.329 177 F C 0.099 175.808 175.800 -0.151 0.000 1.126 177 F CA -0.491 57.465 58.000 -0.073 0.000 0.937 177 F CB 1.673 40.767 39.000 0.157 0.000 1.146 177 F HN 0.498 nan 8.300 nan 0.000 0.442 178 E N 2.361 122.602 120.200 0.068 0.000 2.390 178 E HA 0.724 5.074 4.350 0.000 0.000 0.277 178 E C -1.618 175.006 176.600 0.040 0.000 0.939 178 E CA -1.075 55.376 56.400 0.084 0.000 0.769 178 E CB 2.298 32.091 29.700 0.155 0.000 1.251 178 E HN 0.560 nan 8.360 nan 0.000 0.450 179 R N 2.565 123.064 120.500 -0.002 0.000 2.522 179 R HA 0.398 4.738 4.340 0.000 0.000 0.283 179 R C -2.344 173.803 176.300 -0.254 0.000 1.074 179 R CA -0.493 55.517 56.100 -0.150 0.000 0.925 179 R CB 1.587 31.772 30.300 -0.192 0.000 1.205 179 R HN 0.247 nan 8.270 nan 0.000 0.436 180 V N 5.825 125.572 119.914 -0.278 0.000 2.398 180 V HA 0.464 4.584 4.120 0.000 0.000 0.286 180 V C -0.579 175.262 176.094 -0.421 0.000 1.026 180 V CA -0.581 61.566 62.300 -0.255 0.000 0.868 180 V CB 1.087 32.831 31.823 -0.132 0.000 0.982 180 V HN 0.649 nan 8.190 nan 0.000 0.443 181 Y N 5.829 125.957 120.300 -0.286 0.000 2.320 181 Y HA 0.360 4.910 4.550 0.000 0.000 0.324 181 Y C -1.267 174.252 175.900 -0.635 0.000 1.190 181 Y CA -2.111 55.653 58.100 -0.562 0.000 1.215 181 Y CB 1.017 38.930 38.460 -0.911 0.000 1.221 181 Y HN 0.444 nan 8.280 nan 0.000 0.486 182 P HA 0.043 nan 4.420 nan 0.000 0.259 182 P C -1.240 175.949 177.300 -0.186 0.000 1.480 182 P CA 0.563 63.489 63.100 -0.290 0.000 0.842 182 P CB -0.581 31.070 31.700 -0.081 0.000 1.513 183 F N -3.120 116.822 119.950 -0.013 0.000 2.741 183 F HA 0.789 5.316 4.527 0.000 0.000 0.313 183 F C -0.280 175.513 175.800 -0.012 0.000 1.153 183 F CA -1.573 56.418 58.000 -0.014 0.000 0.931 183 F CB 0.404 39.379 39.000 -0.041 0.000 1.335 183 F HN -0.112 nan 8.300 nan 0.000 0.460 184 G N -0.959 108.037 108.800 0.327 0.000 2.816 184 G HA2 0.557 4.517 3.960 0.000 0.000 0.288 184 G HA3 0.557 4.517 3.960 0.000 0.000 0.288 184 G C -2.596 172.545 174.900 0.403 0.000 1.334 184 G CA -0.823 44.415 45.100 0.230 0.000 0.978 184 G HN 0.564 nan 8.290 nan 0.000 0.493 185 W N 0.164 121.504 121.300 0.067 0.000 2.417 185 W HA 0.544 5.204 4.660 0.000 0.000 0.315 185 W C -0.665 175.917 176.519 0.105 0.000 1.045 185 W CA -1.215 56.190 57.345 0.099 0.000 1.221 185 W CB 1.582 31.074 29.460 0.053 0.000 1.309 185 W HN 0.310 nan 8.180 nan 0.000 0.453 186 L N 4.443 125.810 121.223 0.241 0.000 2.260 186 L HA 0.787 5.127 4.340 0.000 0.000 0.289 186 L C 0.279 177.273 176.870 0.206 0.000 1.057 186 L CA -0.048 54.840 54.840 0.081 0.000 0.811 186 L CB 0.323 42.245 42.059 -0.227 0.000 1.184 186 L HN 0.412 nan 8.230 nan 0.000 0.429 187 G N 5.206 114.086 108.800 0.133 0.000 2.410 187 G HA2 0.597 4.558 3.960 0.000 0.000 0.330 187 G HA3 0.597 4.558 3.960 0.000 0.000 0.330 187 G C -1.719 172.917 174.900 -0.441 0.000 1.142 187 G CA -0.619 44.392 45.100 -0.148 0.000 0.902 187 G HN 0.757 nan 8.290 nan 0.000 0.491 188 L N 1.611 122.430 121.223 -0.673 0.000 2.438 188 L HA 0.613 4.953 4.340 0.000 0.000 0.270 188 L C -1.460 175.140 176.870 -0.450 0.000 0.972 188 L CA -0.979 53.418 54.840 -0.737 0.000 0.831 188 L CB 1.997 43.141 42.059 -1.524 0.000 1.273 188 L HN 0.466 nan 8.230 nan 0.000 0.405 189 L N 5.258 126.306 121.223 -0.292 0.000 2.282 189 L HA 0.888 5.228 4.340 0.000 0.000 0.288 189 L C -0.488 176.346 176.870 -0.061 0.000 1.033 189 L CA 0.141 54.883 54.840 -0.163 0.000 0.807 189 L CB 1.368 43.347 42.059 -0.134 0.000 1.209 189 L HN 0.693 nan 8.230 nan 0.000 0.423 190 A N 3.174 126.022 122.820 0.047 0.000 2.435 190 A HA 0.494 4.815 4.320 0.000 0.000 0.304 190 A C -0.641 177.005 177.584 0.104 0.000 1.064 190 A CA -0.596 51.528 52.037 0.146 0.000 0.727 190 A CB 1.050 20.286 19.000 0.394 0.000 1.284 190 A HN 0.616 nan 8.150 nan 0.000 0.415 191 D N 2.011 122.459 120.400 0.080 0.000 2.994 191 D HA 0.279 4.920 4.640 0.000 0.000 0.240 191 D C 0.207 176.539 176.300 0.053 0.000 1.195 191 D CA 0.623 54.652 54.000 0.049 0.000 0.957 191 D CB -0.204 40.614 40.800 0.030 0.000 1.105 191 D HN 0.632 nan 8.370 nan 0.000 0.477 192 T N -2.095 112.507 114.554 0.080 0.000 2.916 192 T HA 0.621 4.972 4.350 0.000 0.000 0.292 192 T C -2.904 171.840 174.700 0.073 0.000 1.055 192 T CA -2.142 59.996 62.100 0.063 0.000 1.009 192 T CB 2.483 71.387 68.868 0.060 0.000 1.118 192 T HN -0.152 nan 8.240 nan 0.000 0.497 193 P HA 0.269 nan 4.420 nan 0.000 0.271 193 P C -2.531 174.824 177.300 0.092 0.000 1.216 193 P CA -1.369 61.765 63.100 0.056 0.000 0.776 193 P CB -0.367 31.354 31.700 0.035 0.000 0.881 194 P HA -0.038 nan 4.420 nan 0.000 0.269 194 P C 1.046 178.425 177.300 0.132 0.000 1.215 194 P CA -0.063 63.102 63.100 0.107 0.000 0.780 194 P CB 0.885 32.612 31.700 0.045 0.000 0.898 195 V N 1.052 121.085 119.914 0.197 0.000 2.759 195 V HA -0.060 4.060 4.120 0.000 0.000 0.256 195 V C 0.992 177.147 176.094 0.102 0.000 1.080 195 V CA 1.975 64.361 62.300 0.143 0.000 1.101 195 V CB -0.258 31.667 31.823 0.170 0.000 0.698 195 V HN 0.770 nan 8.190 nan 0.000 0.477 196 S N -1.960 113.800 115.700 0.101 0.000 2.588 196 S HA 0.331 4.801 4.470 0.000 0.000 0.275 196 S C 0.626 175.288 174.600 0.102 0.000 1.130 196 S CA -0.171 58.090 58.200 0.102 0.000 0.855 196 S CB 1.265 64.506 63.200 0.069 0.000 1.116 196 S HN 0.605 nan 8.310 nan 0.000 0.472 197 H N 1.520 120.579 119.070 -0.019 0.000 2.555 197 H HA 0.393 4.949 4.556 0.000 0.000 0.269 197 H C -0.050 175.173 175.328 -0.176 0.000 0.988 197 H CA 0.360 56.368 56.048 -0.068 0.000 1.178 197 H CB 0.234 29.949 29.762 -0.079 0.000 1.373 197 H HN 0.581 nan 8.280 nan 0.000 0.588 198 E N 0.285 120.201 120.200 -0.474 0.000 2.392 198 E HA 0.368 4.719 4.350 0.000 0.000 0.269 198 E C -0.978 175.586 176.600 -0.059 0.000 0.924 198 E CA -1.333 54.837 56.400 -0.384 0.000 0.784 198 E CB 2.301 31.688 29.700 -0.522 0.000 1.292 198 E HN -0.043 nan 8.360 nan 0.000 0.447 199 L N 1.552 122.819 121.223 0.073 0.000 2.439 199 L HA 0.256 4.596 4.340 0.000 0.000 0.269 199 L C -0.289 176.597 176.870 0.026 0.000 1.179 199 L CA 0.699 55.567 54.840 0.047 0.000 0.828 199 L CB 0.196 42.316 42.059 0.101 0.000 1.106 199 L HN 0.372 nan 8.230 nan 0.000 0.467 200 I N 2.851 123.390 120.570 -0.052 0.000 2.439 200 I HA 0.234 4.404 4.170 0.000 0.000 0.285 200 I C -1.188 174.851 176.117 -0.129 0.000 1.021 200 I CA -0.657 60.634 61.300 -0.015 0.000 1.091 200 I CB 1.088 39.078 38.000 -0.017 0.000 1.242 200 I HN 0.353 nan 8.210 nan 0.000 0.439 201 Y N 4.715 124.995 120.300 -0.033 0.000 2.341 201 Y HA 0.631 5.182 4.550 0.000 0.000 0.340 201 Y C 0.481 176.314 175.900 -0.112 0.000 0.997 201 Y CA -0.500 57.564 58.100 -0.059 0.000 1.149 201 Y CB 1.733 40.259 38.460 0.110 0.000 1.171 201 Y HN 0.595 nan 8.280 nan 0.000 0.494 202 A N 3.855 126.553 122.820 -0.204 0.000 2.318 202 A HA 0.456 4.776 4.320 0.000 0.000 0.317 202 A C -0.869 176.660 177.584 -0.092 0.000 1.159 202 A CA -0.842 51.120 52.037 -0.124 0.000 0.799 202 A CB 0.698 19.586 19.000 -0.187 0.000 1.194 202 A HN 0.674 nan 8.150 nan 0.000 0.479 203 N N 1.740 120.476 118.700 0.060 0.000 2.425 203 N HA 0.407 5.147 4.740 0.000 0.000 0.268 203 N C -1.154 174.417 175.510 0.102 0.000 0.991 203 N CA 0.014 53.109 53.050 0.075 0.000 0.931 203 N CB 0.771 39.308 38.487 0.083 0.000 1.130 203 N HN 0.842 nan 8.380 nan 0.000 0.493 204 H N 2.564 121.613 119.070 -0.035 0.000 2.895 204 H HA 0.449 5.005 4.556 0.000 0.000 0.373 204 H C -1.946 173.369 175.328 -0.022 0.000 1.174 204 H CA -1.463 54.564 56.048 -0.035 0.000 1.144 204 H CB 2.175 31.890 29.762 -0.079 0.000 1.793 204 H HN 0.316 nan 8.280 nan 0.000 0.551 205 P HA -0.116 nan 4.420 nan 0.000 0.217 205 P C 0.710 178.028 177.300 0.031 0.000 1.148 205 P CA 1.437 64.438 63.100 -0.166 0.000 0.828 205 P CB 0.232 31.777 31.700 -0.258 0.000 0.783 206 R N -1.487 119.166 120.500 0.255 0.000 2.276 206 R HA 0.302 4.642 4.340 0.000 0.000 0.203 206 R C 1.025 177.384 176.300 0.099 0.000 1.017 206 R CA 0.604 56.821 56.100 0.195 0.000 1.010 206 R CB -0.247 30.178 30.300 0.209 0.000 0.900 206 R HN 0.214 nan 8.270 nan 0.000 0.469 207 G N 0.315 109.165 108.800 0.084 0.000 2.355 207 G HA2 -0.141 3.819 3.960 0.000 0.000 0.619 207 G HA3 -0.141 3.819 3.960 0.000 0.000 0.619 207 G C -1.185 173.694 174.900 -0.036 0.000 1.337 207 G CA -0.975 44.121 45.100 -0.005 0.000 0.993 207 G HN 0.096 nan 8.290 nan 0.000 0.599 208 F N 1.190 120.959 119.950 -0.302 0.000 2.506 208 F HA 0.604 5.131 4.527 0.000 0.000 0.351 208 F C 0.580 176.159 175.800 -0.368 0.000 1.136 208 F CA 1.047 58.801 58.000 -0.409 0.000 1.298 208 F CB 0.896 39.425 39.000 -0.785 0.000 1.145 208 F HN 1.372 nan 8.300 nan 0.000 0.593 209 A N 5.756 127.767 122.820 -1.349 0.000 2.549 209 A HA 0.705 5.025 4.320 0.000 0.000 0.297 209 A C -2.298 174.452 177.584 -1.389 0.000 1.061 209 A CA -0.682 50.714 52.037 -1.069 0.000 0.690 209 A CB 1.529 20.186 19.000 -0.571 0.000 1.287 209 A HN 0.937 nan 8.150 nan 0.000 0.402 210 L N 1.288 121.985 121.223 -0.878 0.000 2.436 210 L HA 0.721 5.061 4.340 0.000 0.000 0.268 210 L C -1.330 175.413 176.870 -0.210 0.000 0.974 210 L CA -0.268 54.197 54.840 -0.624 0.000 0.826 210 L CB 1.597 43.297 42.059 -0.598 0.000 1.291 210 L HN 0.677 nan 8.230 nan 0.000 0.406 211 C N 3.387 122.585 119.300 -0.169 0.000 2.239 211 C HA 0.808 5.268 4.460 0.000 0.000 0.323 211 C C 0.703 175.579 174.990 -0.191 0.000 1.205 211 C CA -0.291 58.695 59.018 -0.053 0.000 1.584 211 C CB -0.213 27.596 27.740 0.114 0.000 2.201 211 C HN 0.899 nan 8.230 nan 0.000 0.475 212 S N 1.903 117.412 115.700 -0.318 0.000 2.823 212 S HA 0.829 5.299 4.470 0.000 0.000 0.316 212 S C -1.138 173.306 174.600 -0.259 0.000 1.116 212 S CA -0.400 57.685 58.200 -0.193 0.000 0.911 212 S CB 1.526 64.691 63.200 -0.059 0.000 1.276 212 S HN 0.884 nan 8.310 nan 0.000 0.565 213 Q N -0.371 119.356 119.800 -0.122 0.000 2.685 213 Q HA 0.591 4.931 4.340 0.000 0.000 0.301 213 Q C -0.804 175.169 176.000 -0.044 0.000 0.924 213 Q CA -1.019 54.729 55.803 -0.091 0.000 0.755 213 Q CB 0.934 29.668 28.738 -0.005 0.000 1.470 213 Q HN 0.438 nan 8.270 nan 0.000 0.434 214 R N -0.352 120.131 120.500 -0.028 0.000 2.470 214 R HA 0.336 4.676 4.340 0.000 0.000 0.210 214 R C 0.254 176.569 176.300 0.025 0.000 0.873 214 R CA 1.270 57.361 56.100 -0.016 0.000 1.015 214 R CB 1.286 31.559 30.300 -0.044 0.000 1.348 214 R HN 0.898 nan 8.270 nan 0.000 0.650 215 S N -2.009 113.712 115.700 0.035 0.000 2.724 215 S HA 0.486 4.956 4.470 0.000 0.000 0.278 215 S C 0.356 174.992 174.600 0.060 0.000 1.190 215 S CA -0.140 58.096 58.200 0.060 0.000 0.860 215 S CB 0.927 64.157 63.200 0.050 0.000 1.206 215 S HN -0.010 nan 8.310 nan 0.000 0.507 216 A N 0.527 123.384 122.820 0.062 0.000 2.168 216 A HA 0.260 4.581 4.320 0.000 0.000 0.215 216 A C 1.513 179.123 177.584 0.043 0.000 1.152 216 A CA 1.573 53.644 52.037 0.056 0.000 0.716 216 A CB -1.100 17.931 19.000 0.052 0.000 0.794 216 A HN 1.529 nan 8.150 nan 0.000 0.465 217 T N -3.930 110.646 114.554 0.037 0.000 3.337 217 T HA 0.463 4.813 4.350 0.000 0.000 0.299 217 T C 0.027 174.745 174.700 0.030 0.000 0.998 217 T CA -0.413 61.706 62.100 0.031 0.000 0.948 217 T CB -0.145 68.737 68.868 0.024 0.000 1.170 217 T HN 0.326 nan 8.240 nan 0.000 0.508 218 R N 0.717 121.232 120.500 0.025 0.000 2.510 218 R HA 0.637 4.978 4.340 0.000 0.000 0.287 218 R C -1.521 174.771 176.300 -0.012 0.000 1.084 218 R CA -0.191 55.916 56.100 0.013 0.000 0.934 218 R CB 1.720 32.018 30.300 -0.003 0.000 1.201 218 R HN 0.179 nan 8.270 nan 0.000 0.431 219 S N 2.131 117.822 115.700 -0.016 0.000 2.648 219 S HA 0.644 5.114 4.470 0.000 0.000 0.305 219 S C -1.265 173.194 174.600 -0.236 0.000 1.094 219 S CA -0.814 57.300 58.200 -0.143 0.000 0.983 219 S CB 1.813 64.969 63.200 -0.073 0.000 1.101 219 S HN 0.559 nan 8.310 nan 0.000 0.514 220 R N 1.116 121.331 120.500 -0.474 0.000 2.502 220 R HA 0.527 4.867 4.340 0.000 0.000 0.298 220 R C -2.379 173.509 176.300 -0.688 0.000 1.018 220 R CA -0.375 55.448 56.100 -0.462 0.000 0.899 220 R CB 0.160 30.272 30.300 -0.312 0.000 1.181 220 R HN 0.658 nan 8.270 nan 0.000 0.444 221 Y N 3.448 123.529 120.300 -0.364 0.000 2.524 221 Y HA 0.583 5.133 4.550 0.000 0.000 0.344 221 Y C -0.761 174.931 175.900 -0.346 0.000 1.012 221 Y CA -0.562 57.405 58.100 -0.222 0.000 1.068 221 Y CB 1.962 40.471 38.460 0.081 0.000 1.249 221 Y HN 0.455 nan 8.280 nan 0.000 0.468 222 Y N 0.241 120.596 120.300 0.092 0.000 2.553 222 Y HA 0.673 5.223 4.550 0.000 0.000 0.347 222 Y C -0.761 174.991 175.900 -0.246 0.000 1.019 222 Y CA -1.437 56.632 58.100 -0.051 0.000 1.032 222 Y CB 2.157 40.426 38.460 -0.319 0.000 1.284 222 Y HN 0.383 nan 8.280 nan 0.000 0.466 223 V N -0.463 119.430 119.914 -0.035 0.000 2.760 223 V HA 0.509 4.630 4.120 0.000 0.000 0.309 223 V C -0.867 175.163 176.094 -0.107 0.000 1.077 223 V CA -1.103 61.058 62.300 -0.231 0.000 0.910 223 V CB 1.716 33.297 31.823 -0.403 0.000 1.008 223 V HN 0.873 nan 8.190 nan 0.000 0.424 224 Q N 2.495 122.265 119.800 -0.049 0.000 2.337 224 Q HA 0.578 4.919 4.340 0.000 0.000 0.270 224 Q C -0.555 175.453 176.000 0.014 0.000 1.002 224 Q CA -0.051 55.797 55.803 0.076 0.000 0.888 224 Q CB 1.535 30.285 28.738 0.020 0.000 1.222 224 Q HN 1.459 nan 8.270 nan 0.000 0.400 225 V N 1.026 120.987 119.914 0.080 0.000 3.049 225 V HA 0.671 4.791 4.120 0.000 0.000 0.309 225 V C -2.817 173.370 176.094 0.155 0.000 1.148 225 V CA -2.596 59.740 62.300 0.060 0.000 0.990 225 V CB 1.590 33.355 31.823 -0.095 0.000 1.039 225 V HN 0.731 nan 8.190 nan 0.000 0.430 226 P HA 0.353 nan 4.420 nan 0.000 0.270 226 P C 0.885 178.270 177.300 0.141 0.000 1.223 226 P CA -0.142 63.060 63.100 0.170 0.000 0.785 226 P CB 0.563 32.357 31.700 0.157 0.000 0.923 227 L N 0.805 122.098 121.223 0.117 0.000 2.456 227 L HA -0.103 4.237 4.340 0.000 0.000 0.224 227 L C 1.810 178.730 176.870 0.083 0.000 1.148 227 L CA 1.463 56.353 54.840 0.084 0.000 0.825 227 L CB -1.095 40.995 42.059 0.050 0.000 0.937 227 L HN 0.486 nan 8.230 nan 0.000 0.450 228 T N -4.278 110.334 114.554 0.097 0.000 3.148 228 T HA 0.069 4.419 4.350 0.000 0.000 0.253 228 T C 0.747 175.519 174.700 0.120 0.000 1.134 228 T CA -0.127 62.030 62.100 0.095 0.000 1.051 228 T CB -0.111 68.811 68.868 0.090 0.000 0.959 228 T HN 0.081 nan 8.240 nan 0.000 0.525 229 E N 1.848 122.137 120.200 0.148 0.000 2.373 229 E HA 0.408 4.758 4.350 0.000 0.000 0.263 229 E C -0.394 176.310 176.600 0.173 0.000 1.073 229 E CA -0.110 56.416 56.400 0.209 0.000 0.894 229 E CB 1.052 30.916 29.700 0.274 0.000 1.008 229 E HN 0.471 nan 8.360 nan 0.000 0.420 230 K N 0.835 121.367 120.400 0.220 0.000 2.292 230 K HA 0.221 4.541 4.320 0.000 0.000 0.257 230 K C 0.768 177.508 176.600 0.233 0.000 0.940 230 K CA -0.523 55.866 56.287 0.169 0.000 0.811 230 K CB 2.371 34.949 32.500 0.129 0.000 1.120 230 K HN 0.139 nan 8.250 nan 0.000 0.428 231 V N 3.149 123.153 119.914 0.151 0.000 2.568 231 V HA -0.227 3.893 4.120 0.000 0.000 0.253 231 V C 1.910 178.115 176.094 0.185 0.000 1.072 231 V CA 2.143 64.532 62.300 0.149 0.000 1.084 231 V CB -0.372 31.487 31.823 0.060 0.000 0.676 231 V HN 0.856 nan 8.190 nan 0.000 0.469 232 E N -0.892 119.391 120.200 0.138 0.000 2.347 232 E HA -0.211 4.139 4.350 0.000 0.000 0.196 232 E C 1.137 177.802 176.600 0.109 0.000 1.008 232 E CA 1.310 57.773 56.400 0.104 0.000 0.852 232 E CB -0.434 29.306 29.700 0.067 0.000 0.783 232 E HN 0.608 nan 8.360 nan 0.000 0.505 233 D N -0.233 120.261 120.400 0.158 0.000 2.340 233 D HA 0.022 4.662 4.640 0.000 0.000 0.220 233 D C -0.678 175.591 176.300 -0.051 0.000 1.039 233 D CA 0.357 54.388 54.000 0.051 0.000 0.866 233 D CB -0.143 40.687 40.800 0.050 0.000 0.913 233 D HN 0.223 nan 8.370 nan 0.000 0.523 234 W N 1.936 123.251 121.300 0.025 0.000 2.394 234 W HA 0.308 4.968 4.660 0.000 0.000 0.312 234 W C 0.271 176.799 176.519 0.016 0.000 0.981 234 W CA -0.804 56.560 57.345 0.033 0.000 1.519 234 W CB 0.457 29.952 29.460 0.058 0.000 1.304 234 W HN -0.263 nan 8.180 nan 0.000 0.412 235 S N 0.093 115.874 115.700 0.136 0.000 2.600 235 S HA 0.083 4.553 4.470 0.000 0.000 0.265 235 S C 0.955 175.634 174.600 0.133 0.000 1.325 235 S CA -0.301 57.960 58.200 0.101 0.000 1.002 235 S CB 1.374 64.606 63.200 0.053 0.000 0.921 235 S HN 0.418 nan 8.310 nan 0.000 0.554 236 D N 0.764 121.221 120.400 0.094 0.000 2.123 236 D HA -0.140 4.500 4.640 0.000 0.000 0.196 236 D C 1.769 178.193 176.300 0.207 0.000 0.992 236 D CA 1.719 55.764 54.000 0.074 0.000 0.833 236 D CB -0.442 40.458 40.800 0.166 0.000 0.954 236 D HN 0.876 nan 8.370 nan 0.000 0.455 237 E N 0.568 120.907 120.200 0.232 0.000 2.058 237 E HA -0.234 4.116 4.350 0.000 0.000 0.194 237 E C 2.175 178.886 176.600 0.185 0.000 0.997 237 E CA 0.972 57.514 56.400 0.236 0.000 0.801 237 E CB 0.087 29.863 29.700 0.126 0.000 0.746 237 E HN 0.090 nan 8.360 nan 0.000 0.450 238 R N -0.639 119.931 120.500 0.115 0.000 2.092 238 R HA -0.148 4.193 4.340 0.000 0.000 0.231 238 R C 2.281 178.691 176.300 0.184 0.000 1.119 238 R CA 1.342 57.468 56.100 0.044 0.000 0.970 238 R CB -0.375 29.841 30.300 -0.140 0.000 0.864 238 R HN 0.262 nan 8.270 nan 0.000 0.440 239 F N -0.102 119.930 119.950 0.136 0.000 2.075 239 F HA -0.189 4.338 4.527 0.000 0.000 0.297 239 F C 1.469 177.220 175.800 -0.081 0.000 1.113 239 F CA 1.762 59.789 58.000 0.045 0.000 1.218 239 F CB -0.413 38.421 39.000 -0.276 0.000 0.984 239 F HN 0.054 nan 8.300 nan 0.000 0.472 240 W N 0.261 121.672 121.300 0.185 0.000 2.363 240 W HA -0.180 4.480 4.660 0.000 0.000 0.296 240 W C 2.536 178.987 176.519 -0.114 0.000 1.212 240 W CA 1.385 58.731 57.345 0.002 0.000 1.260 240 W CB -1.005 28.476 29.460 0.036 0.000 1.131 240 W HN -0.126 nan 8.180 nan 0.000 0.530 241 T N -0.107 114.538 114.554 0.152 0.000 2.777 241 T HA -0.237 4.113 4.350 0.000 0.000 0.266 241 T C 1.452 176.126 174.700 -0.043 0.000 1.040 241 T CA 1.762 63.886 62.100 0.040 0.000 1.141 241 T CB -0.300 68.584 68.868 0.027 0.000 0.868 241 T HN 0.027 nan 8.240 nan 0.000 0.444 242 E N 1.070 121.230 120.200 -0.066 0.000 2.072 242 E HA -0.001 4.349 4.350 0.000 0.000 0.191 242 E C 2.036 178.484 176.600 -0.253 0.000 0.985 242 E CA 0.670 57.006 56.400 -0.106 0.000 0.801 242 E CB -0.605 29.127 29.700 0.053 0.000 0.750 242 E HN 0.348 nan 8.360 nan 0.000 0.452 243 L N 0.372 121.358 121.223 -0.395 0.000 2.012 243 L HA -0.227 4.113 4.340 0.000 0.000 0.210 243 L C 2.123 178.828 176.870 -0.275 0.000 1.073 243 L CA 1.809 56.385 54.840 -0.440 0.000 0.748 243 L CB -0.288 41.464 42.059 -0.513 0.000 0.891 243 L HN 0.171 nan 8.230 nan 0.000 0.431 244 K N -0.352 119.943 120.400 -0.175 0.000 2.103 244 K HA -0.173 4.147 4.320 0.000 0.000 0.207 244 K C 1.991 178.486 176.600 -0.174 0.000 1.048 244 K CA 1.424 57.628 56.287 -0.138 0.000 0.930 244 K CB -0.218 32.234 32.500 -0.080 0.000 0.716 244 K HN 0.422 nan 8.250 nan 0.000 0.444 245 A N 1.166 123.869 122.820 -0.195 0.000 2.067 245 A HA -0.127 4.193 4.320 0.000 0.000 0.219 245 A C 1.726 179.013 177.584 -0.496 0.000 1.158 245 A CA 1.115 53.013 52.037 -0.232 0.000 0.661 245 A CB -0.198 18.704 19.000 -0.164 0.000 0.801 245 A HN 0.221 nan 8.150 nan 0.000 0.452 246 R N -1.189 118.984 120.500 -0.545 0.000 2.312 246 R HA 0.352 4.693 4.340 0.000 0.000 0.205 246 R C -0.301 175.730 176.300 -0.449 0.000 0.904 246 R CA -0.108 55.504 56.100 -0.814 0.000 1.052 246 R CB 0.044 30.030 30.300 -0.523 0.000 1.014 246 R HN 0.375 nan 8.270 nan 0.000 0.503 247 L N 1.042 122.096 121.223 -0.282 0.000 2.332 247 L HA 0.458 4.798 4.340 0.000 0.000 0.269 247 L C -2.211 174.611 176.870 -0.081 0.000 1.016 247 L CA -2.534 52.217 54.840 -0.148 0.000 0.809 247 L CB 0.928 42.911 42.059 -0.127 0.000 1.280 247 L HN -0.289 nan 8.230 nan 0.000 0.447 248 P HA 0.042 nan 4.420 nan 0.000 0.269 248 P C 0.079 177.360 177.300 -0.032 0.000 1.209 248 P CA -0.034 63.053 63.100 -0.022 0.000 0.776 248 P CB 0.863 32.553 31.700 -0.018 0.000 0.876 249 A N 3.619 126.423 122.820 -0.026 0.000 1.892 249 A HA -0.253 4.067 4.320 0.000 0.000 0.218 249 A C 1.899 179.465 177.584 -0.030 0.000 1.188 249 A CA 1.966 53.985 52.037 -0.029 0.000 0.631 249 A CB -1.125 17.861 19.000 -0.023 0.000 0.822 249 A HN 0.716 nan 8.150 nan 0.000 0.447 250 E N 0.071 120.257 120.200 -0.023 0.000 2.153 250 E HA -0.125 4.225 4.350 0.000 0.000 0.194 250 E C 1.874 178.463 176.600 -0.018 0.000 0.988 250 E CA 1.692 58.080 56.400 -0.020 0.000 0.811 250 E CB -0.722 28.969 29.700 -0.014 0.000 0.746 250 E HN 0.378 nan 8.360 nan 0.000 0.466 251 V N 1.827 121.730 119.914 -0.018 0.000 2.407 251 V HA -0.075 4.045 4.120 0.000 0.000 0.245 251 V C 2.690 178.767 176.094 -0.028 0.000 1.041 251 V CA 1.506 63.798 62.300 -0.013 0.000 1.040 251 V CB -0.634 31.184 31.823 -0.009 0.000 0.671 251 V HN 0.415 nan 8.190 nan 0.000 0.455 252 A N 1.016 123.809 122.820 -0.045 0.000 1.972 252 A HA -0.242 4.078 4.320 0.000 0.000 0.219 252 A C 2.149 179.696 177.584 -0.062 0.000 1.169 252 A CA 1.865 53.864 52.037 -0.063 0.000 0.635 252 A CB -0.427 18.529 19.000 -0.072 0.000 0.810 252 A HN 0.802 nan 8.150 nan 0.000 0.446 253 E N -0.309 119.861 120.200 -0.050 0.000 2.371 253 E HA -0.050 4.300 4.350 0.000 0.000 0.194 253 E C 1.313 177.882 176.600 -0.051 0.000 1.012 253 E CA 0.755 57.124 56.400 -0.051 0.000 0.860 253 E CB -0.141 29.535 29.700 -0.040 0.000 0.811 253 E HN 0.520 nan 8.360 nan 0.000 0.502 254 K N 0.655 121.030 120.400 -0.041 0.000 2.404 254 K HA 0.115 4.436 4.320 0.000 0.000 0.194 254 K C 0.238 176.812 176.600 -0.043 0.000 1.023 254 K CA -0.295 55.972 56.287 -0.034 0.000 1.094 254 K CB 0.193 32.684 32.500 -0.013 0.000 0.841 254 K HN 0.107 nan 8.250 nan 0.000 0.523 255 L N 2.204 123.386 121.223 -0.068 0.000 2.500 255 L HA 0.028 4.368 4.340 0.000 0.000 0.272 255 L C -0.511 176.253 176.870 -0.176 0.000 1.149 255 L CA 0.213 54.990 54.840 -0.105 0.000 0.897 255 L CB 0.653 42.627 42.059 -0.141 0.000 1.178 255 L HN -0.235 nan 8.230 nan 0.000 0.473 256 V N 5.413 125.228 119.914 -0.164 0.000 2.364 256 V HA 0.385 4.505 4.120 0.000 0.000 0.272 256 V C 0.708 176.551 176.094 -0.420 0.000 1.036 256 V CA -0.186 61.984 62.300 -0.218 0.000 0.880 256 V CB 0.924 32.679 31.823 -0.114 0.000 0.991 256 V HN 0.959 nan 8.190 nan 0.000 0.460 257 T N 2.164 116.331 114.554 -0.644 0.000 2.849 257 T HA 0.910 5.260 4.350 0.000 0.000 0.276 257 T C 0.182 174.471 174.700 -0.686 0.000 0.971 257 T CA -0.120 61.218 62.100 -1.269 0.000 0.949 257 T CB 1.972 69.912 68.868 -1.546 0.000 1.093 257 T HN 1.186 nan 8.240 nan 0.000 0.545 258 G N 0.051 108.528 108.800 -0.538 0.000 2.338 258 G HA2 0.533 4.493 3.960 0.000 0.000 0.295 258 G HA3 0.533 4.493 3.960 0.000 0.000 0.295 258 G C -3.370 171.694 174.900 0.274 0.000 1.461 258 G CA -1.102 43.971 45.100 -0.045 0.000 0.817 258 G HN 0.717 nan 8.290 nan 0.000 0.556 259 P HA 0.292 nan 4.420 nan 0.000 0.269 259 P C 0.373 177.768 177.300 0.159 0.000 1.215 259 P CA 0.047 63.256 63.100 0.182 0.000 0.780 259 P CB 1.168 32.923 31.700 0.092 0.000 0.898 260 S N 1.690 117.442 115.700 0.086 0.000 2.565 260 S HA 0.235 4.705 4.470 0.000 0.000 0.274 260 S C 1.249 175.837 174.600 -0.020 0.000 1.309 260 S CA -0.719 57.476 58.200 -0.008 0.000 1.043 260 S CB 0.451 63.572 63.200 -0.131 0.000 0.939 260 S HN 0.362 nan 8.310 nan 0.000 0.504 261 L N 0.382 121.584 121.223 -0.035 0.000 2.249 261 L HA 0.388 4.728 4.340 0.000 0.000 0.207 261 L C 1.211 178.043 176.870 -0.063 0.000 1.090 261 L CA 0.607 55.424 54.840 -0.037 0.000 0.802 261 L CB -0.091 41.948 42.059 -0.033 0.000 0.947 261 L HN 0.719 nan 8.230 nan 0.000 0.453 262 E N 0.398 120.540 120.200 -0.097 0.000 2.363 262 E HA 0.365 4.715 4.350 0.000 0.000 0.281 262 E C -1.618 174.883 176.600 -0.164 0.000 0.953 262 E CA -0.436 55.897 56.400 -0.111 0.000 0.778 262 E CB 2.745 32.383 29.700 -0.102 0.000 1.220 262 E HN -0.115 nan 8.360 nan 0.000 0.431 263 K N 1.393 121.707 120.400 -0.144 0.000 2.535 263 K HA 0.490 4.810 4.320 0.000 0.000 0.251 263 K C -1.557 174.984 176.600 -0.099 0.000 0.942 263 K CA -0.447 55.734 56.287 -0.176 0.000 0.798 263 K CB 1.701 34.097 32.500 -0.173 0.000 1.267 263 K HN 0.655 nan 8.250 nan 0.000 0.434 264 S N 2.190 117.843 115.700 -0.078 0.000 2.587 264 S HA 0.565 5.035 4.470 0.000 0.000 0.269 264 S C -1.060 173.552 174.600 0.020 0.000 1.154 264 S CA -0.949 57.239 58.200 -0.019 0.000 0.824 264 S CB 0.962 64.159 63.200 -0.004 0.000 1.118 264 S HN 0.438 nan 8.310 nan 0.000 0.462 265 I N 1.356 121.946 120.570 0.034 0.000 2.378 265 I HA 0.662 4.832 4.170 0.000 0.000 0.291 265 I C -0.024 176.134 176.117 0.070 0.000 0.992 265 I CA -0.808 60.528 61.300 0.061 0.000 1.154 265 I CB 1.748 39.767 38.000 0.032 0.000 1.315 265 I HN 0.931 nan 8.210 nan 0.000 0.448 266 A N 9.027 131.906 122.820 0.098 0.000 2.273 266 A HA 0.727 5.047 4.320 0.000 0.000 0.315 266 A C -2.576 174.994 177.584 -0.023 0.000 1.256 266 A CA -1.560 50.493 52.037 0.026 0.000 0.851 266 A CB 0.508 19.513 19.000 0.008 0.000 1.172 266 A HN 0.382 nan 8.150 nan 0.000 0.508 267 P HA 0.362 nan 4.420 nan 0.000 0.277 267 P C -0.912 176.300 177.300 -0.148 0.000 1.240 267 P CA -0.299 62.765 63.100 -0.060 0.000 0.798 267 P CB 1.078 32.752 31.700 -0.044 0.000 0.979 268 L N 2.717 123.845 121.223 -0.159 0.000 2.289 268 L HA 0.549 4.889 4.340 0.000 0.000 0.285 268 L C 1.011 177.878 176.870 -0.004 0.000 1.049 268 L CA 0.654 55.368 54.840 -0.209 0.000 0.804 268 L CB 1.058 42.895 42.059 -0.369 0.000 1.195 268 L HN 0.613 nan 8.230 nan 0.000 0.428 269 T N -1.080 113.476 114.554 0.003 0.000 2.821 269 T HA 0.736 5.086 4.350 0.000 0.000 0.306 269 T C -0.629 174.133 174.700 0.104 0.000 1.313 269 T CA -0.796 61.335 62.100 0.052 0.000 1.012 269 T CB 1.520 70.308 68.868 -0.134 0.000 1.298 269 T HN 0.296 nan 8.240 nan 0.000 0.502 270 S N 0.698 116.476 115.700 0.131 0.000 2.521 270 S HA 0.852 5.322 4.470 0.000 0.000 0.295 270 S C -1.731 172.973 174.600 0.173 0.000 1.098 270 S CA -0.711 57.577 58.200 0.148 0.000 0.999 270 S CB 1.030 64.346 63.200 0.193 0.000 1.034 270 S HN 0.750 nan 8.310 nan 0.000 0.483 271 F N 2.791 122.729 119.950 -0.020 0.000 2.622 271 F HA 0.650 5.178 4.527 0.000 0.000 0.318 271 F C -1.827 173.992 175.800 0.032 0.000 1.135 271 F CA -0.412 57.609 58.000 0.036 0.000 1.015 271 F CB 0.981 40.005 39.000 0.039 0.000 1.275 271 F HN 0.367 nan 8.300 nan 0.000 0.457 272 V N 6.215 125.852 119.914 -0.461 0.000 2.888 272 V HA 0.670 4.790 4.120 0.000 0.000 0.309 272 V C -1.376 174.544 176.094 -0.290 0.000 1.114 272 V CA -0.955 61.158 62.300 -0.311 0.000 0.940 272 V CB 1.827 33.323 31.823 -0.545 0.000 1.021 272 V HN 0.695 nan 8.190 nan 0.000 0.426 273 V N 3.617 123.478 119.914 -0.089 0.000 2.604 273 V HA 0.676 4.796 4.120 0.000 0.000 0.305 273 V C -0.771 175.401 176.094 0.130 0.000 1.043 273 V CA -0.098 62.207 62.300 0.009 0.000 0.888 273 V CB 2.076 33.932 31.823 0.054 0.000 0.995 273 V HN 1.028 nan 8.190 nan 0.000 0.429 274 E N 8.012 128.330 120.200 0.197 0.000 2.246 274 E HA 0.471 4.822 4.350 0.000 0.000 0.266 274 E C -2.657 174.022 176.600 0.133 0.000 0.880 274 E CA -1.702 54.816 56.400 0.197 0.000 0.762 274 E CB 2.781 32.671 29.700 0.317 0.000 1.180 274 E HN 0.551 nan 8.360 nan 0.000 0.416 275 P HA 0.192 nan 4.420 nan 0.000 0.307 275 P C -0.092 177.278 177.300 0.116 0.000 1.306 275 P CA -0.338 62.829 63.100 0.111 0.000 0.742 275 P CB 0.974 32.738 31.700 0.106 0.000 1.349 276 M N -1.235 118.451 119.600 0.143 0.000 2.576 276 M HA 0.159 4.639 4.480 0.000 0.000 0.322 276 M C 0.379 176.832 176.300 0.254 0.000 1.184 276 M CA 0.159 55.573 55.300 0.190 0.000 0.967 276 M CB 0.084 32.802 32.600 0.197 0.000 1.372 276 M HN 0.329 nan 8.290 nan 0.000 0.509 277 Q N -1.006 118.895 119.800 0.168 0.000 2.575 277 Q HA 0.477 4.817 4.340 0.000 0.000 0.290 277 Q C -1.423 174.603 176.000 0.043 0.000 0.963 277 Q CA -1.025 54.806 55.803 0.047 0.000 0.783 277 Q CB 1.997 30.761 28.738 0.045 0.000 1.467 277 Q HN 0.233 nan 8.270 nan 0.000 0.402 278 H N -0.443 118.504 119.070 -0.206 0.000 3.287 278 H HA 0.456 5.012 4.556 0.000 0.000 0.330 278 H C 0.293 175.503 175.328 -0.197 0.000 1.064 278 H CA 1.052 57.011 56.048 -0.147 0.000 1.544 278 H CB 1.083 30.785 29.762 -0.100 0.000 1.918 278 H HN 1.105 nan 8.280 nan 0.000 0.477 279 G N 4.281 112.790 108.800 -0.484 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 0.847 175.560 174.900 -0.311 0.000 1.183 279 G CA 0.447 45.313 45.100 -0.390 0.000 0.979 279 G HN 0.579 nan 8.290 nan 0.000 0.545 280 R N 0.046 120.413 120.500 -0.221 0.000 2.317 280 R HA 0.280 4.620 4.340 0.000 0.000 0.208 280 R C 0.765 176.962 176.300 -0.172 0.000 0.914 280 R CA 0.071 56.132 56.100 -0.066 0.000 1.060 280 R CB -0.476 29.825 30.300 0.003 0.000 1.015 280 R HN 0.436 nan 8.270 nan 0.000 0.498 281 L N 0.672 121.679 121.223 -0.359 0.000 2.289 281 L HA 0.456 4.796 4.340 0.000 0.000 0.285 281 L C -1.124 175.410 176.870 -0.560 0.000 1.049 281 L CA -0.360 54.323 54.840 -0.262 0.000 0.804 281 L CB 0.615 42.615 42.059 -0.098 0.000 1.195 281 L HN -0.182 nan 8.230 nan 0.000 0.428 282 F N 5.388 125.331 119.950 -0.011 0.000 2.518 282 F HA 0.531 5.058 4.527 0.000 0.000 0.323 282 F C -0.422 175.370 175.800 -0.013 0.000 1.129 282 F CA -0.648 57.305 58.000 -0.078 0.000 0.920 282 F CB 1.471 40.243 39.000 -0.380 0.000 1.160 282 F HN 0.239 nan 8.300 nan 0.000 0.440 283 L N 3.432 124.798 121.223 0.238 0.000 2.334 283 L HA 0.875 5.215 4.340 0.000 0.000 0.277 283 L C -0.037 176.980 176.870 0.244 0.000 1.075 283 L CA -0.756 54.190 54.840 0.177 0.000 0.804 283 L CB 1.398 43.532 42.059 0.124 0.000 1.174 283 L HN 0.768 nan 8.230 nan 0.000 0.438 284 A N 1.549 124.446 122.820 0.128 0.000 2.515 284 A HA 0.840 5.160 4.320 0.000 0.000 0.298 284 A C 0.066 177.642 177.584 -0.013 0.000 1.059 284 A CA 0.105 52.219 52.037 0.127 0.000 0.698 284 A CB 1.497 20.588 19.000 0.152 0.000 1.289 284 A HN 1.000 nan 8.150 nan 0.000 0.404 285 G N 1.210 109.974 108.800 -0.060 0.000 2.552 285 G HA2 -0.229 3.731 3.960 0.000 0.000 0.265 285 G HA3 -0.229 3.731 3.960 0.000 0.000 0.265 285 G C 0.313 175.013 174.900 -0.332 0.000 1.234 285 G CA 0.785 45.821 45.100 -0.107 0.000 0.944 285 G HN 0.842 nan 8.290 nan 0.000 0.568 286 D N 0.813 121.141 120.400 -0.120 0.000 2.309 286 D HA 0.162 4.802 4.640 0.000 0.000 0.212 286 D C 2.600 178.865 176.300 -0.058 0.000 0.968 286 D CA 1.846 55.806 54.000 -0.066 0.000 0.882 286 D CB -0.574 40.236 40.800 0.017 0.000 0.918 286 D HN 0.870 nan 8.370 nan 0.000 0.503 287 A N 0.213 122.976 122.820 -0.095 0.000 2.015 287 A HA 0.092 4.412 4.320 0.000 0.000 0.219 287 A C 2.123 179.680 177.584 -0.046 0.000 1.163 287 A CA 1.734 53.722 52.037 -0.083 0.000 0.646 287 A CB -0.103 18.862 19.000 -0.058 0.000 0.806 287 A HN 0.239 nan 8.150 nan 0.000 0.448 288 A N -1.298 121.447 122.820 -0.126 0.000 2.167 288 A HA 0.473 4.793 4.320 0.000 0.000 0.208 288 A C 0.532 178.185 177.584 0.115 0.000 1.198 288 A CA 0.848 52.870 52.037 -0.025 0.000 0.863 288 A CB 0.054 19.015 19.000 -0.065 0.000 0.904 288 A HN 0.827 nan 8.150 nan 0.000 0.484 289 H N -2.523 116.688 119.070 0.235 0.000 3.094 289 H HA 0.692 5.248 4.556 0.000 0.000 0.346 289 H C -1.486 173.935 175.328 0.155 0.000 1.238 289 H CA -1.231 54.952 56.048 0.224 0.000 1.209 289 H CB 0.387 30.140 29.762 -0.015 0.000 1.911 289 H HN -0.068 nan 8.280 nan 0.000 0.540 290 I N 2.606 123.358 120.570 0.304 0.000 2.545 290 I HA 0.487 4.657 4.170 0.000 0.000 0.292 290 I C -0.186 175.965 176.117 0.056 0.000 1.040 290 I CA -1.006 60.352 61.300 0.096 0.000 1.068 290 I CB 1.869 39.798 38.000 -0.117 0.000 1.251 290 I HN 0.708 nan 8.210 nan 0.000 0.424 291 V N 3.803 123.719 119.914 0.002 0.000 2.769 291 V HA 0.680 4.800 4.120 0.000 0.000 0.312 291 V C -2.738 173.295 176.094 -0.102 0.000 1.061 291 V CA -2.467 59.819 62.300 -0.024 0.000 0.931 291 V CB 1.690 33.498 31.823 -0.024 0.000 1.010 291 V HN 0.476 nan 8.190 nan 0.000 0.433 292 P HA 0.258 nan 4.420 nan 0.000 0.269 292 P C -2.027 175.058 177.300 -0.359 0.000 1.209 292 P CA -1.260 61.646 63.100 -0.323 0.000 0.776 292 P CB 0.236 31.680 31.700 -0.427 0.000 0.876 293 P HA -0.143 nan 4.420 nan 0.000 0.228 293 P C 0.852 178.011 177.300 -0.235 0.000 1.151 293 P CA 1.295 64.095 63.100 -0.499 0.000 0.770 293 P CB -0.473 30.739 31.700 -0.813 0.000 0.786 294 T N -0.376 114.051 114.554 -0.211 0.000 2.721 294 T HA -0.142 4.208 4.350 0.000 0.000 0.268 294 T C 2.025 176.844 174.700 0.199 0.000 1.038 294 T CA 1.926 64.157 62.100 0.219 0.000 1.145 294 T CB -1.025 67.861 68.868 0.030 0.000 0.858 294 T HN 0.269 nan 8.240 nan 0.000 0.459 295 G N 0.001 108.815 108.800 0.023 0.000 3.042 295 G HA2 0.413 4.374 3.960 0.000 0.000 0.212 295 G HA3 0.413 4.374 3.960 0.000 0.000 0.212 295 G C 0.732 175.697 174.900 0.107 0.000 1.166 295 G CA 0.209 45.342 45.100 0.055 0.000 0.767 295 G HN 0.825 nan 8.290 nan 0.000 0.546 296 A N -0.023 122.859 122.820 0.102 0.000 2.739 296 A HA -0.145 4.175 4.320 0.000 0.000 0.296 296 A C 1.568 179.154 177.584 0.004 0.000 1.488 296 A CA 1.420 53.493 52.037 0.060 0.000 0.746 296 A CB -1.449 17.590 19.000 0.064 0.000 1.047 296 A HN 0.302 nan 8.150 nan 0.000 0.477 297 K N -1.143 119.267 120.400 0.016 0.000 2.367 297 K HA 0.149 4.469 4.320 0.000 0.000 0.195 297 K C 2.160 178.768 176.600 0.013 0.000 1.060 297 K CA 0.949 57.244 56.287 0.014 0.000 1.022 297 K CB -0.462 32.060 32.500 0.037 0.000 0.894 297 K HN 0.668 nan 8.250 nan 0.000 0.540 298 G N 2.593 111.402 108.800 0.015 0.000 2.628 298 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 298 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 298 G C 1.465 176.405 174.900 0.066 0.000 1.240 298 G CA 1.176 46.301 45.100 0.041 0.000 0.792 298 G HN 0.254 nan 8.290 nan 0.000 0.593 299 L N 1.171 122.426 121.223 0.054 0.000 2.083 299 L HA -0.014 4.326 4.340 0.000 0.000 0.209 299 L C 2.312 179.224 176.870 0.070 0.000 1.083 299 L CA 1.996 56.874 54.840 0.064 0.000 0.752 299 L CB -0.678 41.417 42.059 0.060 0.000 0.899 299 L HN 0.166 nan 8.230 nan 0.000 0.433 300 N N -0.454 118.280 118.700 0.058 0.000 2.223 300 N HA -0.153 4.587 4.740 0.000 0.000 0.185 300 N C 1.881 177.415 175.510 0.039 0.000 1.016 300 N CA 1.493 54.580 53.050 0.062 0.000 0.863 300 N CB -0.179 38.335 38.487 0.046 0.000 0.983 300 N HN 0.425 nan 8.380 nan 0.000 0.429 301 L N 0.504 121.739 121.223 0.020 0.000 2.179 301 L HA 0.037 4.377 4.340 0.000 0.000 0.208 301 L C 2.395 179.309 176.870 0.073 0.000 1.096 301 L CA 0.374 55.199 54.840 -0.025 0.000 0.779 301 L CB -0.317 41.676 42.059 -0.110 0.000 0.922 301 L HN 0.067 nan 8.230 nan 0.000 0.443 302 A N 0.297 123.196 122.820 0.132 0.000 1.908 302 A HA -0.211 4.109 4.320 0.000 0.000 0.218 302 A C 2.518 180.154 177.584 0.088 0.000 1.181 302 A CA 1.783 53.896 52.037 0.126 0.000 0.627 302 A CB -0.612 18.446 19.000 0.096 0.000 0.818 302 A HN 0.402 nan 8.150 nan 0.000 0.445 303 A N 0.372 123.238 122.820 0.077 0.000 1.877 303 A HA -0.124 4.196 4.320 0.000 0.000 0.216 303 A C 2.537 180.148 177.584 0.045 0.000 1.186 303 A CA 2.543 54.639 52.037 0.098 0.000 0.620 303 A CB -1.052 18.041 19.000 0.154 0.000 0.822 303 A HN 1.020 nan 8.150 nan 0.000 0.443 304 S N -0.049 115.563 115.700 -0.146 0.000 2.402 304 S HA -0.155 4.315 4.470 0.000 0.000 0.229 304 S C 1.404 175.889 174.600 -0.192 0.000 1.021 304 S CA 1.330 59.229 58.200 -0.501 0.000 0.974 304 S CB -0.476 62.168 63.200 -0.927 0.000 0.800 304 S HN 0.490 nan 8.310 nan 0.000 0.484 305 D N 1.804 122.182 120.400 -0.037 0.000 2.084 305 D HA -0.036 4.604 4.640 0.000 0.000 0.194 305 D C 2.148 178.566 176.300 0.197 0.000 0.990 305 D CA 1.103 55.165 54.000 0.105 0.000 0.826 305 D CB -0.690 40.229 40.800 0.198 0.000 0.971 305 D HN 0.302 nan 8.370 nan 0.000 0.453 306 V N 0.566 120.564 119.914 0.140 0.000 2.343 306 V HA -0.224 3.896 4.120 0.000 0.000 0.247 306 V C 2.577 178.774 176.094 0.172 0.000 1.051 306 V CA 1.889 64.270 62.300 0.135 0.000 1.036 306 V CB -0.521 31.358 31.823 0.094 0.000 0.654 306 V HN 0.201 nan 8.190 nan 0.000 0.451 307 S N -0.538 115.266 115.700 0.173 0.000 2.368 307 S HA -0.225 4.245 4.470 0.000 0.000 0.225 307 S C 2.082 176.815 174.600 0.222 0.000 1.030 307 S CA 2.412 60.766 58.200 0.257 0.000 0.999 307 S CB -0.374 63.019 63.200 0.322 0.000 0.844 307 S HN 0.711 nan 8.310 nan 0.000 0.459 308 T N 2.620 117.262 114.554 0.147 0.000 2.737 308 T HA -0.037 4.313 4.350 0.000 0.000 0.265 308 T C 1.714 176.499 174.700 0.142 0.000 1.038 308 T CA 1.372 63.552 62.100 0.133 0.000 1.144 308 T CB -0.558 68.377 68.868 0.112 0.000 0.866 308 T HN 0.301 nan 8.240 nan 0.000 0.434 309 L N 0.709 122.040 121.223 0.180 0.000 2.017 309 L HA -0.064 4.276 4.340 0.000 0.000 0.208 309 L C 2.206 179.023 176.870 -0.089 0.000 1.073 309 L CA 1.705 56.485 54.840 -0.099 0.000 0.745 309 L CB -1.021 40.900 42.059 -0.231 0.000 0.894 309 L HN 0.356 nan 8.230 nan 0.000 0.432 310 Y N 0.519 120.779 120.300 -0.067 0.000 2.128 310 Y HA -0.268 4.283 4.550 0.000 0.000 0.284 310 Y C 2.645 178.523 175.900 -0.037 0.000 1.154 310 Y CA 2.057 60.130 58.100 -0.044 0.000 1.149 310 Y CB -0.443 38.019 38.460 0.003 0.000 0.976 310 Y HN 0.146 nan 8.280 nan 0.000 0.505 311 R N -0.023 120.279 120.500 -0.331 0.000 2.096 311 R HA -0.100 4.241 4.340 0.000 0.000 0.235 311 R C 2.356 178.499 176.300 -0.261 0.000 1.127 311 R CA 1.707 57.568 56.100 -0.399 0.000 0.968 311 R CB -0.397 29.799 30.300 -0.173 0.000 0.861 311 R HN 0.402 nan 8.270 nan 0.000 0.440 312 L N 0.191 121.299 121.223 -0.192 0.000 2.109 312 L HA -0.125 4.215 4.340 0.000 0.000 0.207 312 L C 2.179 178.894 176.870 -0.258 0.000 1.086 312 L CA 0.938 55.660 54.840 -0.197 0.000 0.760 312 L CB -0.271 41.673 42.059 -0.192 0.000 0.910 312 L HN 0.200 nan 8.230 nan 0.000 0.437 313 L N -0.663 120.392 121.223 -0.281 0.000 2.141 313 L HA -0.212 4.128 4.340 0.000 0.000 0.209 313 L C 2.484 179.323 176.870 -0.052 0.000 1.094 313 L CA 0.916 55.624 54.840 -0.219 0.000 0.763 313 L CB -0.254 41.731 42.059 -0.122 0.000 0.908 313 L HN 0.277 nan 8.230 nan 0.000 0.437 314 L N -0.245 120.892 121.223 -0.143 0.000 2.017 314 L HA -0.246 4.094 4.340 0.000 0.000 0.208 314 L C 2.679 179.512 176.870 -0.063 0.000 1.073 314 L CA 1.534 56.307 54.840 -0.112 0.000 0.745 314 L CB -0.227 41.649 42.059 -0.306 0.000 0.894 314 L HN 0.250 nan 8.230 nan 0.000 0.432 315 K N -0.496 119.837 120.400 -0.112 0.000 2.097 315 K HA -0.157 4.163 4.320 0.000 0.000 0.206 315 K C 2.067 178.622 176.600 -0.076 0.000 1.049 315 K CA 1.288 57.526 56.287 -0.082 0.000 0.933 315 K CB -0.191 32.254 32.500 -0.091 0.000 0.717 315 K HN 0.333 nan 8.250 nan 0.000 0.442 316 A N 0.655 123.396 122.820 -0.130 0.000 1.898 316 A HA -0.160 4.161 4.320 0.000 0.000 0.216 316 A C 1.864 179.341 177.584 -0.179 0.000 1.181 316 A CA 1.295 53.218 52.037 -0.191 0.000 0.620 316 A CB -0.563 18.230 19.000 -0.345 0.000 0.819 316 A HN 0.227 nan 8.150 nan 0.000 0.442 317 Y N -1.033 119.260 120.300 -0.012 0.000 2.201 317 Y HA 0.033 4.583 4.550 0.000 0.000 0.292 317 Y C 2.626 178.526 175.900 0.001 0.000 1.119 317 Y CA 1.582 59.692 58.100 0.016 0.000 1.127 317 Y CB -0.365 38.108 38.460 0.021 0.000 1.019 317 Y HN 0.236 nan 8.280 nan 0.000 0.514 318 R N 0.467 121.058 120.500 0.152 0.000 2.073 318 R HA -0.096 4.244 4.340 0.000 0.000 0.229 318 R C 1.162 177.485 176.300 0.038 0.000 1.120 318 R CA 1.754 57.898 56.100 0.074 0.000 0.967 318 R CB -0.030 30.291 30.300 0.036 0.000 0.862 318 R HN 0.361 nan 8.270 nan 0.000 0.436 319 E N -1.406 118.803 120.200 0.015 0.000 2.501 319 E HA 0.146 4.496 4.350 0.000 0.000 0.201 319 E C 0.322 176.919 176.600 -0.004 0.000 1.016 319 E CA 0.317 56.717 56.400 0.000 0.000 0.920 319 E CB 1.180 30.872 29.700 -0.014 0.000 1.023 319 E HN 0.566 nan 8.360 nan 0.000 0.474 320 G N 2.755 111.552 108.800 -0.004 0.000 2.203 320 G HA2 -0.356 3.604 3.960 0.000 0.000 0.263 320 G HA3 -0.356 3.604 3.960 0.000 0.000 0.263 320 G C 0.299 175.183 174.900 -0.027 0.000 1.012 320 G CA 0.169 45.260 45.100 -0.015 0.000 0.749 320 G HN 0.213 nan 8.290 nan 0.000 0.512 321 R N 0.350 120.826 120.500 -0.040 0.000 3.956 321 R HA 0.364 4.704 4.340 0.000 0.000 0.237 321 R C 1.855 178.122 176.300 -0.055 0.000 1.552 321 R CA 0.186 56.263 56.100 -0.039 0.000 1.529 321 R CB 0.332 30.611 30.300 -0.035 0.000 1.376 321 R HN 0.240 nan 8.270 nan 0.000 0.733 322 G N 1.315 110.086 108.800 -0.048 0.000 2.471 322 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 322 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 322 G C 0.973 175.867 174.900 -0.010 0.000 1.125 322 G CA 0.305 45.381 45.100 -0.041 0.000 0.775 322 G HN 0.396 nan 8.290 nan 0.000 0.548 323 E N 0.742 120.941 120.200 -0.002 0.000 2.153 323 E HA -0.075 4.275 4.350 0.000 0.000 0.194 323 E C 2.228 178.836 176.600 0.013 0.000 0.988 323 E CA 0.411 56.820 56.400 0.014 0.000 0.811 323 E CB -0.411 29.295 29.700 0.010 0.000 0.746 323 E HN 0.436 nan 8.360 nan 0.000 0.466 324 L N 0.326 121.542 121.223 -0.012 0.000 2.265 324 L HA -0.140 4.200 4.340 0.000 0.000 0.215 324 L C 2.022 178.889 176.870 -0.005 0.000 1.117 324 L CA 0.653 55.485 54.840 -0.014 0.000 0.782 324 L CB -0.409 41.627 42.059 -0.039 0.000 0.914 324 L HN 0.184 nan 8.230 nan 0.000 0.441 325 L N -0.691 120.520 121.223 -0.019 0.000 2.275 325 L HA -0.148 4.192 4.340 0.000 0.000 0.215 325 L C 2.481 179.461 176.870 0.185 0.000 1.119 325 L CA 0.669 55.510 54.840 0.001 0.000 0.790 325 L CB -0.422 41.605 42.059 -0.052 0.000 0.919 325 L HN 0.236 nan 8.230 nan 0.000 0.443 326 E N 0.296 120.582 120.200 0.144 0.000 2.338 326 E HA -0.135 4.215 4.350 0.000 0.000 0.197 326 E C 2.016 178.705 176.600 0.147 0.000 1.007 326 E CA 0.686 57.176 56.400 0.151 0.000 0.849 326 E CB 0.044 29.799 29.700 0.092 0.000 0.774 326 E HN 0.475 nan 8.360 nan 0.000 0.506 327 R N -0.451 120.124 120.500 0.125 0.000 2.276 327 R HA -0.034 4.306 4.340 0.000 0.000 0.196 327 R C 1.905 178.277 176.300 0.121 0.000 0.961 327 R CA -0.021 56.137 56.100 0.096 0.000 1.024 327 R CB -0.239 30.094 30.300 0.054 0.000 0.940 327 R HN 0.202 nan 8.270 nan 0.000 0.480 328 Y N 2.073 122.408 120.300 0.058 0.000 2.030 328 Y HA -0.358 4.192 4.550 0.000 0.000 0.272 328 Y C 2.304 178.249 175.900 0.075 0.000 1.185 328 Y CA 1.989 60.124 58.100 0.059 0.000 1.120 328 Y CB -0.454 38.078 38.460 0.121 0.000 0.955 328 Y HN -0.088 nan 8.280 nan 0.000 0.495 329 S N 0.279 115.969 115.700 -0.017 0.000 2.359 329 S HA -0.245 4.225 4.470 0.000 0.000 0.224 329 S C 2.283 176.824 174.600 -0.099 0.000 1.035 329 S CA 1.288 59.424 58.200 -0.106 0.000 1.018 329 S CB -1.015 62.224 63.200 0.066 0.000 0.876 329 S HN 0.677 nan 8.310 nan 0.000 0.448 330 A N 1.337 124.139 122.820 -0.029 0.000 1.908 330 A HA -0.084 4.236 4.320 0.000 0.000 0.218 330 A C 2.087 179.641 177.584 -0.050 0.000 1.181 330 A CA 1.352 53.377 52.037 -0.019 0.000 0.627 330 A CB -0.744 18.259 19.000 0.005 0.000 0.818 330 A HN 0.497 nan 8.150 nan 0.000 0.445 331 I N -0.750 119.774 120.570 -0.077 0.000 2.202 331 I HA -0.313 3.858 4.170 0.000 0.000 0.242 331 I C 2.544 178.577 176.117 -0.141 0.000 1.091 331 I CA 1.248 62.496 61.300 -0.088 0.000 1.368 331 I CB -0.522 37.435 38.000 -0.071 0.000 1.058 331 I HN 0.383 nan 8.210 nan 0.000 0.410 332 C N 0.667 119.819 119.300 -0.246 0.000 2.453 332 C HA -0.110 4.350 4.460 0.000 0.000 0.277 332 C C 2.731 177.606 174.990 -0.191 0.000 1.262 332 C CA 0.456 59.312 59.018 -0.270 0.000 1.718 332 C CB -0.986 26.489 27.740 -0.442 0.000 2.031 332 C HN 0.448 nan 8.230 nan 0.000 0.480 333 L N 0.322 121.462 121.223 -0.139 0.000 2.187 333 L HA -0.168 4.172 4.340 0.000 0.000 0.213 333 L C 2.868 179.746 176.870 0.012 0.000 1.100 333 L CA 1.349 56.149 54.840 -0.068 0.000 0.765 333 L CB -0.603 41.479 42.059 0.039 0.000 0.904 333 L HN 0.380 nan 8.230 nan 0.000 0.437 334 R N -0.343 120.154 120.500 -0.005 0.000 2.073 334 R HA -0.179 4.161 4.340 0.000 0.000 0.234 334 R C 2.425 178.724 176.300 -0.002 0.000 1.134 334 R CA 1.466 57.577 56.100 0.018 0.000 0.952 334 R CB -0.279 30.016 30.300 -0.009 0.000 0.850 334 R HN 0.291 nan 8.270 nan 0.000 0.433 335 R N 0.749 121.208 120.500 -0.067 0.000 2.090 335 R HA -0.021 4.320 4.340 0.000 0.000 0.228 335 R C 2.208 178.429 176.300 -0.131 0.000 1.110 335 R CA 0.929 56.974 56.100 -0.092 0.000 0.973 335 R CB -0.089 30.127 30.300 -0.140 0.000 0.869 335 R HN 0.137 nan 8.270 nan 0.000 0.440 336 I N -0.685 119.753 120.570 -0.221 0.000 2.179 336 I HA -0.299 3.871 4.170 0.000 0.000 0.242 336 I C 1.784 177.699 176.117 -0.336 0.000 1.088 336 I CA 1.534 62.602 61.300 -0.388 0.000 1.357 336 I CB -0.309 37.352 38.000 -0.565 0.000 1.051 336 I HN 0.310 nan 8.210 nan 0.000 0.409 337 W N 1.307 122.518 121.300 -0.149 0.000 2.363 337 W HA -0.163 4.497 4.660 0.000 0.000 0.296 337 W C 2.610 179.086 176.519 -0.073 0.000 1.212 337 W CA 0.886 58.151 57.345 -0.133 0.000 1.260 337 W CB -0.075 29.284 29.460 -0.168 0.000 1.131 337 W HN -0.038 nan 8.180 nan 0.000 0.530 338 K N -0.342 120.146 120.400 0.147 0.000 2.097 338 K HA -0.087 4.233 4.320 0.000 0.000 0.205 338 K C 2.192 178.868 176.600 0.127 0.000 1.050 338 K CA 1.239 57.596 56.287 0.118 0.000 0.938 338 K CB -0.393 32.141 32.500 0.056 0.000 0.718 338 K HN 0.095 nan 8.250 nan 0.000 0.442 339 A N 1.483 124.337 122.820 0.057 0.000 1.929 339 A HA -0.135 4.185 4.320 0.000 0.000 0.216 339 A C 1.875 179.541 177.584 0.136 0.000 1.176 339 A CA 1.151 53.242 52.037 0.090 0.000 0.628 339 A CB -0.162 18.827 19.000 -0.020 0.000 0.816 339 A HN 0.149 nan 8.150 nan 0.000 0.444 340 E N -0.237 119.994 120.200 0.051 0.000 2.077 340 E HA -0.200 4.150 4.350 0.000 0.000 0.193 340 E C 2.211 178.974 176.600 0.272 0.000 0.989 340 E CA 1.008 57.457 56.400 0.082 0.000 0.800 340 E CB -0.337 29.316 29.700 -0.078 0.000 0.746 340 E HN 0.625 nan 8.360 nan 0.000 0.452 341 R N 0.106 120.796 120.500 0.316 0.000 2.081 341 R HA -0.151 4.189 4.340 0.000 0.000 0.235 341 R C 2.321 178.966 176.300 0.576 0.000 1.131 341 R CA 1.127 57.482 56.100 0.424 0.000 0.960 341 R CB -0.407 30.074 30.300 0.301 0.000 0.856 341 R HN 0.129 nan 8.270 nan 0.000 0.436 342 F N 1.362 121.479 119.950 0.277 0.000 2.146 342 F HA -0.107 4.420 4.527 0.000 0.000 0.298 342 F C 2.202 178.167 175.800 0.276 0.000 1.096 342 F CA 1.779 59.931 58.000 0.253 0.000 1.275 342 F CB -0.388 38.690 39.000 0.130 0.000 1.008 342 F HN -0.044 nan 8.300 nan 0.000 0.480 343 S N -0.384 115.378 115.700 0.103 0.000 2.399 343 S HA -0.224 4.246 4.470 0.000 0.000 0.231 343 S C 1.571 176.170 174.600 -0.001 0.000 1.022 343 S CA 1.199 59.363 58.200 -0.060 0.000 0.983 343 S CB -0.932 62.284 63.200 0.026 0.000 0.803 343 S HN 0.753 nan 8.310 nan 0.000 0.480 344 W N 1.074 122.389 121.300 0.025 0.000 2.407 344 W HA -0.079 4.581 4.660 0.000 0.000 0.305 344 W C 1.935 178.489 176.519 0.058 0.000 1.196 344 W CA 0.837 58.240 57.345 0.096 0.000 1.311 344 W CB -0.735 28.840 29.460 0.191 0.000 1.135 344 W HN 0.348 nan 8.180 nan 0.000 0.514 345 W N 1.243 122.324 121.300 -0.365 0.000 2.333 345 W HA -0.284 4.376 4.660 0.000 0.000 0.316 345 W C 2.382 178.571 176.519 -0.550 0.000 1.215 345 W CA 3.019 59.948 57.345 -0.694 0.000 1.278 345 W CB -0.763 28.516 29.460 -0.300 0.000 1.154 345 W HN -0.186 nan 8.180 nan 0.000 0.486 346 M N 0.022 119.336 119.600 -0.478 0.000 2.108 346 M HA -0.210 4.270 4.480 0.000 0.000 0.261 346 M C 1.822 177.844 176.300 -0.463 0.000 1.066 346 M CA 2.332 57.282 55.300 -0.585 0.000 1.107 346 M CB -1.828 30.453 32.600 -0.533 0.000 1.356 346 M HN 0.010 nan 8.290 nan 0.000 0.406 347 T N 0.685 115.025 114.554 -0.356 0.000 2.777 347 T HA -0.090 4.260 4.350 0.000 0.000 0.266 347 T C 1.937 176.609 174.700 -0.047 0.000 1.040 347 T CA 1.927 63.902 62.100 -0.208 0.000 1.141 347 T CB -0.326 68.261 68.868 -0.467 0.000 0.868 347 T HN 0.601 nan 8.240 nan 0.000 0.444 348 S N 1.777 117.297 115.700 -0.299 0.000 2.428 348 S HA -0.065 4.405 4.470 0.000 0.000 0.230 348 S C 2.213 176.649 174.600 -0.272 0.000 1.014 348 S CA 1.027 59.093 58.200 -0.223 0.000 0.957 348 S CB -0.737 62.073 63.200 -0.649 0.000 0.784 348 S HN 0.495 nan 8.310 nan 0.000 0.499 349 V N -1.397 118.178 119.914 -0.565 0.000 3.354 349 V HA 0.378 4.498 4.120 0.000 0.000 0.258 349 V C 1.848 177.762 176.094 -0.299 0.000 1.159 349 V CA 0.534 62.516 62.300 -0.530 0.000 1.125 349 V CB -0.758 30.506 31.823 -0.930 0.000 0.774 349 V HN 0.461 nan 8.190 nan 0.000 0.464 350 L N -0.750 120.342 121.223 -0.217 0.000 2.556 350 L HA 0.392 4.732 4.340 0.000 0.000 0.226 350 L C 0.799 177.571 176.870 -0.163 0.000 1.089 350 L CA 0.110 54.875 54.840 -0.125 0.000 0.864 350 L CB -0.133 41.875 42.059 -0.084 0.000 1.067 350 L HN 0.384 nan 8.230 nan 0.000 0.477 351 H N -0.504 118.483 119.070 -0.139 0.000 2.496 351 H HA 0.361 4.917 4.556 0.000 0.000 0.342 351 H C -0.138 175.090 175.328 -0.166 0.000 1.170 351 H CA -0.677 55.176 56.048 -0.325 0.000 1.274 351 H CB 0.970 30.186 29.762 -0.910 0.000 1.538 351 H HN -0.139 nan 8.280 nan 0.000 0.542 352 R N 2.485 122.892 120.500 -0.155 0.000 2.207 352 R HA 0.218 4.558 4.340 0.000 0.000 0.334 352 R C -1.361 174.928 176.300 -0.019 0.000 1.013 352 R CA -0.417 55.682 56.100 -0.001 0.000 0.858 352 R CB -0.003 30.289 30.300 -0.013 0.000 1.094 352 R HN 0.368 nan 8.270 nan 0.000 0.457 353 F N 5.945 125.985 119.950 0.151 0.000 2.404 353 F HA 0.392 4.919 4.527 0.000 0.000 0.339 353 F C -1.367 174.543 175.800 0.185 0.000 1.105 353 F CA -2.195 55.961 58.000 0.261 0.000 1.087 353 F CB 1.252 40.395 39.000 0.237 0.000 1.143 353 F HN 0.464 nan 8.300 nan 0.000 0.491 354 P HA 0.059 nan 4.420 nan 0.000 0.275 354 P C -0.776 176.649 177.300 0.209 0.000 1.228 354 P CA -0.070 63.164 63.100 0.223 0.000 0.786 354 P CB 0.759 32.572 31.700 0.187 0.000 0.927 355 D N -0.744 119.747 120.400 0.152 0.000 2.705 355 D HA -0.099 4.541 4.640 0.000 0.000 0.240 355 D C -0.577 175.800 176.300 0.129 0.000 1.137 355 D CA 1.091 55.166 54.000 0.124 0.000 0.677 355 D CB -2.037 38.828 40.800 0.109 0.000 1.049 355 D HN 0.347 nan 8.370 nan 0.000 0.427 356 T N 1.163 115.799 114.554 0.136 0.000 2.767 356 T HA 0.361 4.711 4.350 0.000 0.000 0.284 356 T C 0.449 175.208 174.700 0.099 0.000 0.973 356 T CA -0.899 61.274 62.100 0.122 0.000 0.996 356 T CB 1.742 70.695 68.868 0.142 0.000 0.927 356 T HN 0.182 nan 8.240 nan 0.000 0.456 357 D N 2.135 122.593 120.400 0.097 0.000 2.398 357 D HA 0.355 4.995 4.640 0.000 0.000 0.247 357 D C 1.409 177.772 176.300 0.105 0.000 1.227 357 D CA -0.622 53.438 54.000 0.100 0.000 0.980 357 D CB 0.411 41.276 40.800 0.108 0.000 1.106 357 D HN 0.394 nan 8.370 nan 0.000 0.493 358 A N 0.023 122.908 122.820 0.107 0.000 1.933 358 A HA -0.133 4.187 4.320 0.000 0.000 0.218 358 A C 1.948 179.602 177.584 0.117 0.000 1.175 358 A CA 1.206 53.302 52.037 0.097 0.000 0.628 358 A CB -1.127 17.929 19.000 0.093 0.000 0.814 358 A HN 0.587 nan 8.150 nan 0.000 0.444 359 F N 1.404 121.370 119.950 0.026 0.000 2.102 359 F HA -0.165 4.362 4.527 0.000 0.000 0.298 359 F C 2.598 178.412 175.800 0.024 0.000 1.105 359 F CA 1.956 59.971 58.000 0.025 0.000 1.239 359 F CB -0.380 38.634 39.000 0.022 0.000 0.991 359 F HN 0.206 nan 8.300 nan 0.000 0.474 360 S N -0.067 115.681 115.700 0.081 0.000 2.382 360 S HA -0.253 4.217 4.470 0.000 0.000 0.228 360 S C 1.857 176.413 174.600 -0.074 0.000 1.027 360 S CA 1.478 59.669 58.200 -0.014 0.000 0.991 360 S CB -0.460 62.772 63.200 0.054 0.000 0.823 360 S HN 0.525 nan 8.310 nan 0.000 0.469 361 Q N 0.382 120.166 119.800 -0.028 0.000 2.084 361 Q HA -0.010 4.331 4.340 0.000 0.000 0.202 361 Q C 2.462 178.425 176.000 -0.062 0.000 0.978 361 Q CA 0.878 56.669 55.803 -0.020 0.000 0.844 361 Q CB -0.069 28.678 28.738 0.015 0.000 0.898 361 Q HN 0.246 nan 8.270 nan 0.000 0.426 362 R N 0.327 120.761 120.500 -0.110 0.000 2.075 362 R HA -0.078 4.262 4.340 0.000 0.000 0.232 362 R C 2.144 178.337 176.300 -0.179 0.000 1.126 362 R CA 0.887 56.909 56.100 -0.131 0.000 0.963 362 R CB -0.384 29.820 30.300 -0.160 0.000 0.858 362 R HN 0.300 nan 8.270 nan 0.000 0.435 363 I N 1.212 121.601 120.570 -0.303 0.000 2.226 363 I HA -0.264 3.906 4.170 0.000 0.000 0.245 363 I C 2.534 178.580 176.117 -0.118 0.000 1.100 363 I CA 1.217 62.366 61.300 -0.251 0.000 1.374 363 I CB -1.072 36.736 38.000 -0.319 0.000 1.057 363 I HN 0.289 nan 8.210 nan 0.000 0.413 364 Q N 0.530 120.261 119.800 -0.115 0.000 2.084 364 Q HA -0.269 4.071 4.340 0.000 0.000 0.202 364 Q C 2.283 178.228 176.000 -0.090 0.000 0.978 364 Q CA 1.846 57.584 55.803 -0.108 0.000 0.844 364 Q CB -0.053 28.632 28.738 -0.088 0.000 0.898 364 Q HN 0.540 nan 8.270 nan 0.000 0.426 365 Q N -0.669 119.103 119.800 -0.046 0.000 2.079 365 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 365 Q C 1.708 177.718 176.000 0.017 0.000 0.974 365 Q CA 1.865 57.672 55.803 0.008 0.000 0.840 365 Q CB 0.083 28.859 28.738 0.063 0.000 0.898 365 Q HN 0.390 nan 8.270 nan 0.000 0.430 366 T N 1.241 115.805 114.554 0.017 0.000 2.867 366 T HA -0.100 4.250 4.350 0.000 0.000 0.268 366 T C 1.443 176.221 174.700 0.129 0.000 1.057 366 T CA 0.997 63.135 62.100 0.064 0.000 1.136 366 T CB -0.078 68.805 68.868 0.024 0.000 0.874 366 T HN 0.307 nan 8.240 nan 0.000 0.466 367 E N 1.115 121.387 120.200 0.121 0.000 2.051 367 E HA -0.056 4.295 4.350 0.000 0.000 0.192 367 E C 2.288 179.073 176.600 0.308 0.000 0.991 367 E CA 0.877 57.462 56.400 0.309 0.000 0.799 367 E CB -0.350 29.459 29.700 0.182 0.000 0.748 367 E HN 0.471 nan 8.360 nan 0.000 0.449 368 L N 0.797 121.995 121.223 -0.043 0.000 2.027 368 L HA -0.181 4.159 4.340 0.000 0.000 0.206 368 L C 2.456 179.192 176.870 -0.224 0.000 1.074 368 L CA 1.215 55.862 54.840 -0.322 0.000 0.745 368 L CB -0.402 41.056 42.059 -1.002 0.000 0.898 368 L HN 0.094 nan 8.230 nan 0.000 0.433 369 E N -0.759 119.396 120.200 -0.074 0.000 2.085 369 E HA -0.290 4.061 4.350 0.000 0.000 0.194 369 E C 2.014 178.696 176.600 0.137 0.000 0.994 369 E CA 1.795 58.297 56.400 0.169 0.000 0.801 369 E CB -0.221 29.618 29.700 0.232 0.000 0.743 369 E HN 0.445 nan 8.360 nan 0.000 0.453 370 Y N 0.121 120.457 120.300 0.059 0.000 2.153 370 Y HA -0.241 4.309 4.550 0.000 0.000 0.289 370 Y C 1.854 177.720 175.900 -0.056 0.000 1.127 370 Y CA 1.474 59.563 58.100 -0.018 0.000 1.131 370 Y CB -0.567 37.843 38.460 -0.082 0.000 0.995 370 Y HN 0.005 nan 8.280 nan 0.000 0.505 371 Y N 0.079 120.237 120.300 -0.236 0.000 2.274 371 Y HA -0.170 4.380 4.550 0.000 0.000 0.290 371 Y C 2.123 177.909 175.900 -0.189 0.000 1.145 371 Y CA 1.584 59.525 58.100 -0.265 0.000 1.203 371 Y CB -0.270 38.237 38.460 0.079 0.000 0.984 371 Y HN 0.142 nan 8.280 nan 0.000 0.533 372 L N -1.754 119.487 121.223 0.030 0.000 2.558 372 L HA 0.126 4.466 4.340 0.000 0.000 0.225 372 L C 2.151 179.026 176.870 0.008 0.000 1.128 372 L CA 0.686 55.552 54.840 0.045 0.000 0.868 372 L CB -0.177 41.943 42.059 0.103 0.000 1.006 372 L HN 0.198 nan 8.230 nan 0.000 0.454 373 G N -1.490 107.269 108.800 -0.068 0.000 2.939 373 G HA2 -0.012 3.949 3.960 0.000 0.000 0.216 373 G HA3 -0.012 3.949 3.960 0.000 0.000 0.216 373 G C 0.475 175.304 174.900 -0.118 0.000 1.125 373 G CA 0.097 45.166 45.100 -0.051 0.000 0.766 373 G HN 0.173 nan 8.290 nan 0.000 0.541 374 S N -0.154 115.387 115.700 -0.266 0.000 2.475 374 S HA 0.362 4.832 4.470 0.000 0.000 0.298 374 S C 1.001 175.496 174.600 -0.176 0.000 1.119 374 S CA -0.476 57.569 58.200 -0.259 0.000 1.085 374 S CB 1.564 64.445 63.200 -0.532 0.000 1.028 374 S HN 0.094 nan 8.310 nan 0.000 0.489 375 E N 3.157 123.301 120.200 -0.094 0.000 2.110 375 E HA -0.102 4.248 4.350 0.000 0.000 0.193 375 E C 2.096 178.660 176.600 -0.059 0.000 0.988 375 E CA 1.414 57.780 56.400 -0.057 0.000 0.804 375 E CB -0.428 29.255 29.700 -0.029 0.000 0.745 375 E HN 0.762 nan 8.360 nan 0.000 0.458 376 A N 0.874 123.652 122.820 -0.069 0.000 1.897 376 A HA -0.027 4.293 4.320 0.000 0.000 0.215 376 A C 2.470 180.011 177.584 -0.072 0.000 1.181 376 A CA 1.709 53.718 52.037 -0.046 0.000 0.620 376 A CB -0.922 18.068 19.000 -0.015 0.000 0.821 376 A HN 0.327 nan 8.150 nan 0.000 0.443 377 G N -0.075 108.601 108.800 -0.207 0.000 2.418 377 G HA2 -0.167 3.793 3.960 0.000 0.000 0.217 377 G HA3 -0.167 3.793 3.960 0.000 0.000 0.217 377 G C 1.556 176.461 174.900 0.009 0.000 1.158 377 G CA 1.052 46.007 45.100 -0.243 0.000 0.771 377 G HN 0.416 nan 8.290 nan 0.000 0.545 378 L N 0.692 121.890 121.223 -0.043 0.000 2.083 378 L HA -0.046 4.295 4.340 0.000 0.000 0.209 378 L C 3.383 180.261 176.870 0.015 0.000 1.083 378 L CA 0.975 55.820 54.840 0.010 0.000 0.752 378 L CB -0.307 41.747 42.059 -0.008 0.000 0.899 378 L HN 0.307 nan 8.230 nan 0.000 0.433 379 A N -0.031 122.788 122.820 -0.003 0.000 1.933 379 A HA -0.213 4.107 4.320 0.000 0.000 0.218 379 A C 2.447 180.024 177.584 -0.012 0.000 1.175 379 A CA 2.124 54.158 52.037 -0.005 0.000 0.628 379 A CB -0.919 18.076 19.000 -0.009 0.000 0.814 379 A HN 0.530 nan 8.150 nan 0.000 0.444 380 T N -1.635 112.918 114.554 -0.002 0.000 2.821 380 T HA -0.042 4.308 4.350 0.000 0.000 0.267 380 T C 1.812 176.460 174.700 -0.087 0.000 1.046 380 T CA 1.392 63.471 62.100 -0.036 0.000 1.139 380 T CB -0.538 68.330 68.868 0.001 0.000 0.871 380 T HN 0.352 nan 8.240 nan 0.000 0.454 381 I N 1.868 122.423 120.570 -0.025 0.000 2.163 381 I HA -0.018 4.152 4.170 0.000 0.000 0.240 381 I C 3.263 179.392 176.117 0.021 0.000 1.081 381 I CA 1.105 62.438 61.300 0.056 0.000 1.353 381 I CB -0.680 37.409 38.000 0.147 0.000 1.054 381 I HN 0.330 nan 8.210 nan 0.000 0.407 382 A N 1.430 124.263 122.820 0.020 0.000 1.883 382 A HA -0.271 4.049 4.320 0.000 0.000 0.217 382 A C 2.256 179.839 177.584 -0.002 0.000 1.186 382 A CA 2.180 54.237 52.037 0.032 0.000 0.624 382 A CB -0.874 18.140 19.000 0.024 0.000 0.822 382 A HN 0.656 nan 8.150 nan 0.000 0.444 383 E N -0.708 119.459 120.200 -0.055 0.000 2.150 383 E HA -0.185 4.165 4.350 0.000 0.000 0.193 383 E C 1.622 178.123 176.600 -0.165 0.000 0.985 383 E CA 1.223 57.576 56.400 -0.078 0.000 0.814 383 E CB -0.380 29.280 29.700 -0.066 0.000 0.752 383 E HN 0.579 nan 8.360 nan 0.000 0.466 384 N N -0.251 118.249 118.700 -0.332 0.000 2.250 384 N HA -0.117 4.623 4.740 0.000 0.000 0.181 384 N C 1.565 176.663 175.510 -0.686 0.000 1.017 384 N CA 0.936 53.587 53.050 -0.665 0.000 0.866 384 N CB -0.204 37.499 38.487 -1.306 0.000 0.985 384 N HN 0.248 nan 8.380 nan 0.000 0.429 385 Y N 2.148 122.119 120.300 -0.549 0.000 2.200 385 Y HA -0.177 4.373 4.550 0.000 0.000 0.290 385 Y C 2.405 178.283 175.900 -0.037 0.000 1.137 385 Y CA 1.295 59.304 58.100 -0.152 0.000 1.163 385 Y CB -0.221 38.271 38.460 0.055 0.000 0.988 385 Y HN -0.103 nan 8.280 nan 0.000 0.518 386 V N -1.928 118.040 119.914 0.090 0.000 2.809 386 V HA 0.265 4.385 4.120 0.000 0.000 0.256 386 V C 0.903 176.989 176.094 -0.013 0.000 1.080 386 V CA 0.827 63.167 62.300 0.066 0.000 1.102 386 V CB -1.244 30.624 31.823 0.075 0.000 0.705 386 V HN 0.647 nan 8.190 nan 0.000 0.475 387 G N 0.103 108.864 108.800 -0.066 0.000 3.069 387 G HA2 0.063 4.023 3.960 0.000 0.000 0.686 387 G HA3 0.063 4.023 3.960 0.000 0.000 0.686 387 G C -1.099 173.789 174.900 -0.020 0.000 1.161 387 G CA -0.465 44.608 45.100 -0.046 0.000 0.804 387 G HN 0.356 nan 8.290 nan 0.000 0.608 388 L N 3.158 124.366 121.223 -0.025 0.000 2.467 388 L HA 0.468 4.808 4.340 0.000 0.000 0.270 388 L C -1.262 175.649 176.870 0.069 0.000 1.205 388 L CA -1.360 53.478 54.840 -0.003 0.000 0.828 388 L CB -0.057 41.989 42.059 -0.022 0.000 1.101 388 L HN 0.463 nan 8.230 nan 0.000 0.479 389 P HA -0.000 nan 4.420 nan 0.000 0.266 389 P C -1.103 176.319 177.300 0.202 0.000 1.195 389 P CA 0.051 63.214 63.100 0.105 0.000 0.768 389 P CB 0.163 31.895 31.700 0.053 0.000 0.838 390 Y N 1.274 121.570 120.300 -0.008 0.000 2.336 390 Y HA 0.151 4.702 4.550 0.000 0.000 0.331 390 Y C 1.429 177.327 175.900 -0.003 0.000 1.211 390 Y CA -0.115 57.983 58.100 -0.003 0.000 1.346 390 Y CB 0.182 38.647 38.460 0.010 0.000 1.271 390 Y HN 0.433 nan 8.280 nan 0.000 0.538 391 E N 0.000 120.271 120.200 0.119 0.000 2.725 391 E HA 0.000 4.350 4.350 0.000 0.000 0.291 391 E CA 0.000 56.438 56.400 0.064 0.000 0.976 391 E CB 0.000 29.708 29.700 0.014 0.000 0.812 391 E HN 0.000 nan 8.360 nan 0.000 0.440