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 1bgj_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 FRGISRQSIP AERLKVFERV YPFGWLGLLA DTPPVSHELI DATA SEQUENCE YANHPRGFAL CSQRSATRSR YYVQVPLTEK VEDWSDERFW TELKARLPAE DATA SEQUENCE VAEKLVTGPS LEKSIAPLRS FVVEPMQHGR LFLAGDAAHI VPPTGAKGLN DATA SEQUENCE LAASDVSTLY RLLLKAYREG RGELLERYSA ICLRRIWKAE RFSWWMTSVL DATA SEQUENCE HRFPDTDAFS QRIQQTELEY YLGSEAGLAT IAENYVGLPY E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.332 55.300 0.054 0.000 0.988 1 M CB 0.000 32.653 32.600 0.088 0.000 1.302 2 K N 0.028 120.460 120.400 0.052 0.000 2.556 2 K HA 0.904 5.224 4.320 0.000 0.000 0.274 2 K C -1.541 175.085 176.600 0.044 0.000 0.966 2 K CA 0.194 56.510 56.287 0.047 0.000 0.865 2 K CB 2.808 35.323 32.500 0.026 0.000 1.444 2 K HN 1.048 nan 8.250 nan 0.000 0.433 3 T N -0.269 114.312 114.554 0.044 0.000 2.658 3 T HA 0.236 4.586 4.350 0.000 0.000 0.306 3 T C -0.594 174.129 174.700 0.037 0.000 1.544 3 T CA -0.301 61.819 62.100 0.035 0.000 0.991 3 T CB 1.130 70.023 68.868 0.041 0.000 1.774 3 T HN 0.629 nan 8.240 nan 0.000 0.479 4 Q N -0.333 119.483 119.800 0.027 0.000 2.263 4 Q HA 0.372 4.712 4.340 0.000 0.000 0.196 4 Q C 0.006 176.106 176.000 0.167 0.000 0.965 4 Q CA 0.623 56.461 55.803 0.057 0.000 0.851 4 Q CB 0.456 29.115 28.738 -0.131 0.000 0.948 4 Q HN 0.377 nan 8.270 nan 0.000 0.516 5 V N 0.733 120.738 119.914 0.151 0.000 2.555 5 V HA 0.615 4.735 4.120 0.000 0.000 0.302 5 V C -1.001 175.163 176.094 0.118 0.000 1.038 5 V CA -0.710 61.716 62.300 0.210 0.000 0.887 5 V CB 1.599 33.566 31.823 0.239 0.000 0.991 5 V HN 0.263 nan 8.190 nan 0.000 0.434 6 A N 6.021 128.907 122.820 0.111 0.000 2.303 6 A HA 0.868 5.188 4.320 0.000 0.000 0.320 6 A C -0.787 176.817 177.584 0.033 0.000 1.192 6 A CA -0.480 51.587 52.037 0.049 0.000 0.821 6 A CB 0.622 19.649 19.000 0.046 0.000 1.188 6 A HN 0.755 nan 8.150 nan 0.000 0.492 7 I N 3.700 124.264 120.570 -0.011 0.000 2.354 7 I HA 0.295 4.465 4.170 0.000 0.000 0.292 7 I C -0.644 175.433 176.117 -0.066 0.000 0.989 7 I CA -0.582 60.706 61.300 -0.021 0.000 1.188 7 I CB 1.478 39.465 38.000 -0.022 0.000 1.342 7 I HN 0.409 nan 8.210 nan 0.000 0.457 8 I N 5.366 125.903 120.570 -0.054 0.000 2.304 8 I HA 0.498 4.668 4.170 0.000 0.000 0.291 8 I C 0.645 176.722 176.117 -0.067 0.000 1.018 8 I CA -0.336 60.916 61.300 -0.079 0.000 1.260 8 I CB 0.266 38.227 38.000 -0.067 0.000 1.390 8 I HN 0.828 nan 8.210 nan 0.000 0.475 9 G N 4.766 113.515 108.800 -0.086 0.000 3.445 9 G HA2 0.106 4.066 3.960 0.000 0.000 0.686 9 G HA3 0.106 4.066 3.960 0.000 0.000 0.686 9 G C 0.010 174.878 174.900 -0.054 0.000 1.113 9 G CA -0.366 44.698 45.100 -0.059 0.000 0.974 9 G HN 0.986 nan 8.290 nan 0.000 0.492 10 A N 1.787 124.577 122.820 -0.051 0.000 2.648 10 A HA 0.703 5.023 4.320 0.000 0.000 0.269 10 A C 1.502 179.116 177.584 0.049 0.000 1.392 10 A CA 1.236 53.256 52.037 -0.028 0.000 1.019 10 A CB -0.320 18.626 19.000 -0.089 0.000 1.009 10 A HN 2.031 nan 8.150 nan 0.000 0.565 11 G N -0.079 108.742 108.800 0.034 0.000 2.532 11 G HA2 0.448 4.408 3.960 0.000 0.000 0.291 11 G HA3 0.448 4.408 3.960 0.000 0.000 0.291 11 G C -0.816 174.106 174.900 0.037 0.000 1.349 11 G CA -0.841 44.287 45.100 0.047 0.000 1.038 11 G HN 0.124 nan 8.290 nan 0.000 0.518 12 P HA -0.126 nan 4.420 nan 0.000 0.216 12 P C 1.821 179.142 177.300 0.035 0.000 1.150 12 P CA 1.675 64.797 63.100 0.036 0.000 0.843 12 P CB 0.115 31.839 31.700 0.039 0.000 0.787 13 S N 0.035 115.756 115.700 0.036 0.000 2.368 13 S HA -0.044 4.426 4.470 0.000 0.000 0.224 13 S C 2.347 176.963 174.600 0.026 0.000 1.029 13 S CA 1.517 59.739 58.200 0.038 0.000 0.988 13 S CB -1.293 61.931 63.200 0.040 0.000 0.838 13 S HN 0.332 nan 8.310 nan 0.000 0.462 14 G N 1.740 110.549 108.800 0.014 0.000 2.404 14 G HA2 -0.076 3.884 3.960 0.000 0.000 0.214 14 G HA3 -0.076 3.884 3.960 0.000 0.000 0.214 14 G C 1.316 176.212 174.900 -0.008 0.000 1.189 14 G CA 0.478 45.577 45.100 -0.001 0.000 0.789 14 G HN 0.433 nan 8.290 nan 0.000 0.533 15 L N -0.183 121.038 121.223 -0.003 0.000 2.201 15 L HA 0.045 4.385 4.340 0.000 0.000 0.212 15 L C 2.607 179.472 176.870 -0.009 0.000 1.105 15 L CA 0.205 55.041 54.840 -0.007 0.000 0.775 15 L CB -0.345 41.720 42.059 0.011 0.000 0.913 15 L HN 0.177 nan 8.230 nan 0.000 0.440 16 L N -0.475 120.748 121.223 -0.000 0.000 2.156 16 L HA -0.145 4.195 4.340 0.000 0.000 0.208 16 L C 2.161 179.009 176.870 -0.036 0.000 1.095 16 L CA 1.441 56.275 54.840 -0.010 0.000 0.770 16 L CB -0.271 41.795 42.059 0.012 0.000 0.914 16 L HN 0.153 nan 8.230 nan 0.000 0.439 17 L N -0.777 120.437 121.223 -0.015 0.000 2.131 17 L HA 0.169 4.509 4.340 0.000 0.000 0.206 17 L C 2.280 179.143 176.870 -0.012 0.000 1.087 17 L CA 1.818 56.652 54.840 -0.010 0.000 0.767 17 L CB -1.253 40.819 42.059 0.022 0.000 0.917 17 L HN 0.220 nan 8.230 nan 0.000 0.441 18 G N -1.218 107.576 108.800 -0.010 0.000 2.422 18 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 18 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 18 G C 1.494 176.395 174.900 0.002 0.000 1.146 18 G CA 0.838 45.935 45.100 -0.005 0.000 0.769 18 G HN 0.429 nan 8.290 nan 0.000 0.547 19 Q N 0.123 119.908 119.800 -0.025 0.000 2.020 19 Q HA 0.125 4.465 4.340 0.000 0.000 0.198 19 Q C 2.585 178.558 176.000 -0.045 0.000 0.974 19 Q CA 0.949 56.740 55.803 -0.020 0.000 0.829 19 Q CB -0.514 28.203 28.738 -0.035 0.000 0.894 19 Q HN 0.470 nan 8.270 nan 0.000 0.433 20 L N -0.301 120.825 121.223 -0.163 0.000 2.013 20 L HA -0.234 4.107 4.340 0.000 0.000 0.212 20 L C 2.331 179.068 176.870 -0.222 0.000 1.073 20 L CA 1.185 55.779 54.840 -0.411 0.000 0.753 20 L CB -0.490 41.090 42.059 -0.799 0.000 0.890 20 L HN 0.285 nan 8.230 nan 0.000 0.432 21 L N -1.461 119.743 121.223 -0.032 0.000 2.056 21 L HA -0.251 4.089 4.340 0.000 0.000 0.207 21 L C 2.631 179.556 176.870 0.093 0.000 1.078 21 L CA 1.155 56.062 54.840 0.111 0.000 0.749 21 L CB -0.633 41.493 42.059 0.112 0.000 0.901 21 L HN 0.286 nan 8.230 nan 0.000 0.433 22 H N 0.490 119.554 119.070 -0.010 0.000 2.321 22 H HA -0.136 4.420 4.556 0.000 0.000 0.300 22 H C 2.076 177.404 175.328 -0.001 0.000 1.087 22 H CA 1.496 57.537 56.048 -0.011 0.000 1.319 22 H CB 0.217 29.968 29.762 -0.018 0.000 1.379 22 H HN -0.064 nan 8.280 nan 0.000 0.501 23 K N -0.009 120.433 120.400 0.069 0.000 2.442 23 K HA 0.013 4.333 4.320 0.000 0.000 0.198 23 K C 1.529 178.140 176.600 0.018 0.000 1.044 23 K CA 0.875 57.174 56.287 0.022 0.000 0.948 23 K CB -0.036 32.480 32.500 0.025 0.000 0.762 23 K HN 0.430 nan 8.250 nan 0.000 0.472 24 A N -0.684 122.166 122.820 0.050 0.000 2.390 24 A HA 0.393 4.713 4.320 0.000 0.000 0.232 24 A C 1.360 178.947 177.584 0.005 0.000 1.233 24 A CA 0.825 52.913 52.037 0.086 0.000 0.907 24 A CB 0.264 19.407 19.000 0.238 0.000 0.967 24 A HN 0.304 nan 8.150 nan 0.000 0.512 25 G N -0.425 108.329 108.800 -0.077 0.000 2.258 25 G HA2 -0.214 3.746 3.960 0.000 0.000 0.233 25 G HA3 -0.214 3.746 3.960 0.000 0.000 0.233 25 G C 0.186 175.002 174.900 -0.139 0.000 1.006 25 G CA 0.061 45.086 45.100 -0.126 0.000 0.620 25 G HN 0.435 nan 8.290 nan 0.000 0.511 26 I N 3.356 123.859 120.570 -0.112 0.000 2.471 26 I HA 0.190 4.360 4.170 0.000 0.000 0.294 26 I C 0.110 176.162 176.117 -0.108 0.000 1.123 26 I CA -0.357 60.827 61.300 -0.193 0.000 1.336 26 I CB 0.327 38.221 38.000 -0.177 0.000 1.430 26 I HN 0.068 nan 8.210 nan 0.000 0.533 27 D N 6.296 126.627 120.400 -0.115 0.000 2.443 27 D HA 0.104 4.744 4.640 0.000 0.000 0.239 27 D C -0.268 176.037 176.300 0.008 0.000 1.136 27 D CA 0.469 54.460 54.000 -0.014 0.000 0.879 27 D CB 0.749 41.538 40.800 -0.017 0.000 1.195 27 D HN 0.648 nan 8.370 nan 0.000 0.443 28 N N -1.428 117.305 118.700 0.055 0.000 2.591 28 N HA 0.538 5.278 4.740 0.000 0.000 0.263 28 N C -1.738 173.781 175.510 0.015 0.000 1.308 28 N CA -0.928 52.146 53.050 0.040 0.000 0.837 28 N CB 1.427 39.942 38.487 0.047 0.000 1.548 28 N HN 0.045 nan 8.380 nan 0.000 0.493 29 V N 1.094 121.005 119.914 -0.005 0.000 2.487 29 V HA 0.474 4.594 4.120 0.000 0.000 0.298 29 V C -0.462 175.578 176.094 -0.090 0.000 1.028 29 V CA -0.633 61.639 62.300 -0.047 0.000 0.860 29 V CB 1.379 33.181 31.823 -0.035 0.000 0.991 29 V HN 0.673 nan 8.190 nan 0.000 0.427 30 I N 5.397 125.884 120.570 -0.140 0.000 2.359 30 I HA 0.407 4.577 4.170 0.000 0.000 0.294 30 I C -1.098 174.852 176.117 -0.278 0.000 0.987 30 I CA -0.657 60.532 61.300 -0.185 0.000 1.225 30 I CB 1.739 39.626 38.000 -0.189 0.000 1.366 30 I HN 0.309 nan 8.210 nan 0.000 0.466 31 L N 6.333 127.386 121.223 -0.282 0.000 2.333 31 L HA 0.466 4.806 4.340 0.000 0.000 0.280 31 L C -0.276 176.428 176.870 -0.275 0.000 1.004 31 L CA -0.413 54.215 54.840 -0.353 0.000 0.820 31 L CB 1.412 43.220 42.059 -0.418 0.000 1.247 31 L HN 0.476 nan 8.230 nan 0.000 0.416 32 E N 2.127 122.161 120.200 -0.277 0.000 2.288 32 E HA 0.437 4.787 4.350 0.000 0.000 0.268 32 E C 0.371 176.932 176.600 -0.064 0.000 0.885 32 E CA -0.519 55.790 56.400 -0.152 0.000 0.767 32 E CB 1.719 31.335 29.700 -0.140 0.000 1.220 32 E HN 0.413 nan 8.360 nan 0.000 0.427 33 R N 1.999 122.476 120.500 -0.039 0.000 2.080 33 R HA 0.083 4.424 4.340 0.000 0.000 0.222 33 R C 0.220 176.505 176.300 -0.025 0.000 1.107 33 R CA 0.734 56.812 56.100 -0.037 0.000 0.980 33 R CB 0.243 30.504 30.300 -0.066 0.000 0.879 33 R HN 0.577 nan 8.270 nan 0.000 0.439 34 Q N 0.434 120.219 119.800 -0.026 0.000 2.199 34 Q HA 0.165 4.505 4.340 0.000 0.000 0.205 34 Q C -0.216 175.829 176.000 0.074 0.000 1.001 34 Q CA -0.156 55.607 55.803 -0.066 0.000 1.019 34 Q CB 1.083 29.668 28.738 -0.255 0.000 1.132 34 Q HN 0.186 nan 8.270 nan 0.000 0.530 35 T N -2.441 112.121 114.554 0.013 0.000 2.909 35 T HA 0.215 4.565 4.350 0.000 0.000 0.289 35 T C -2.011 172.586 174.700 -0.171 0.000 1.005 35 T CA -1.658 60.407 62.100 -0.058 0.000 1.084 35 T CB 0.890 69.752 68.868 -0.010 0.000 0.975 35 T HN 0.155 nan 8.240 nan 0.000 0.509 36 P HA -0.168 nan 4.420 nan 0.000 0.216 36 P C 0.933 178.126 177.300 -0.180 0.000 1.154 36 P CA 1.536 64.297 63.100 -0.564 0.000 0.865 36 P CB -0.142 31.139 31.700 -0.697 0.000 0.789 37 D N -3.061 117.271 120.400 -0.114 0.000 2.312 37 D HA -0.195 4.445 4.640 0.000 0.000 0.211 37 D C 1.705 178.015 176.300 0.016 0.000 0.964 37 D CA 0.574 54.548 54.000 -0.044 0.000 0.877 37 D CB -1.084 39.688 40.800 -0.045 0.000 0.924 37 D HN 0.200 nan 8.370 nan 0.000 0.515 38 Y N 1.155 121.417 120.300 -0.064 0.000 2.269 38 Y HA 0.018 4.568 4.550 0.000 0.000 0.294 38 Y C 2.118 178.007 175.900 -0.018 0.000 1.120 38 Y CA 0.632 58.714 58.100 -0.030 0.000 1.159 38 Y CB -0.049 38.401 38.460 -0.016 0.000 1.024 38 Y HN -0.100 nan 8.280 nan 0.000 0.532 39 V N -0.306 119.751 119.914 0.238 0.000 2.407 39 V HA -0.266 3.855 4.120 0.000 0.000 0.248 39 V C 2.094 178.239 176.094 0.085 0.000 1.055 39 V CA 1.329 63.728 62.300 0.166 0.000 1.049 39 V CB -0.788 31.117 31.823 0.137 0.000 0.662 39 V HN 0.270 nan 8.190 nan 0.000 0.455 40 L N 1.231 122.476 121.223 0.036 0.000 2.478 40 L HA 0.129 4.469 4.340 0.000 0.000 0.223 40 L C 2.315 179.168 176.870 -0.028 0.000 1.140 40 L CA 1.686 56.523 54.840 -0.005 0.000 0.842 40 L CB -1.346 40.697 42.059 -0.027 0.000 0.953 40 L HN 0.356 nan 8.230 nan 0.000 0.452 41 G N -1.127 107.646 108.800 -0.045 0.000 2.712 41 G HA2 -0.093 3.867 3.960 0.000 0.000 0.212 41 G HA3 -0.093 3.867 3.960 0.000 0.000 0.212 41 G C 0.893 175.744 174.900 -0.080 0.000 1.142 41 G CA -0.314 44.724 45.100 -0.103 0.000 0.789 41 G HN 0.234 nan 8.290 nan 0.000 0.535 42 R N 0.808 121.293 120.500 -0.026 0.000 2.248 42 R HA 0.218 4.559 4.340 0.000 0.000 0.328 42 R C 0.910 177.209 176.300 -0.003 0.000 1.067 42 R CA -0.663 55.436 56.100 -0.001 0.000 0.924 42 R CB 0.944 31.270 30.300 0.044 0.000 1.013 42 R HN 0.030 nan 8.270 nan 0.000 0.454 43 I N 2.428 122.995 120.570 -0.003 0.000 2.202 43 I HA -0.220 3.950 4.170 0.000 0.000 0.242 43 I C 1.731 177.868 176.117 0.035 0.000 1.091 43 I CA 1.138 62.438 61.300 0.001 0.000 1.368 43 I CB -0.747 37.251 38.000 -0.003 0.000 1.058 43 I HN 0.691 nan 8.210 nan 0.000 0.410 44 R N 0.367 120.907 120.500 0.066 0.000 3.488 44 R HA -0.268 4.073 4.340 0.000 0.000 0.590 44 R C 0.853 177.219 176.300 0.110 0.000 0.241 44 R CA 1.565 57.717 56.100 0.087 0.000 1.822 44 R CB -2.084 28.247 30.300 0.052 0.000 0.845 44 R HN 0.403 nan 8.270 nan 0.000 0.628 45 A N 0.468 123.335 122.820 0.077 0.000 2.531 45 A HA 0.381 4.701 4.320 0.000 0.000 0.236 45 A C 1.278 178.911 177.584 0.081 0.000 1.062 45 A CA 0.830 52.918 52.037 0.084 0.000 0.760 45 A CB 0.290 19.326 19.000 0.059 0.000 0.995 45 A HN 0.715 nan 8.150 nan 0.000 0.501 46 G N 0.604 109.473 108.800 0.115 0.000 2.663 46 G HA2 0.388 4.348 3.960 0.000 0.000 0.200 46 G HA3 0.388 4.348 3.960 0.000 0.000 0.200 46 G C -0.199 174.774 174.900 0.122 0.000 1.114 46 G CA 0.301 45.464 45.100 0.105 0.000 0.861 46 G HN 0.692 nan 8.290 nan 0.000 0.702 47 V N 2.814 122.812 119.914 0.140 0.000 2.347 47 V HA 0.523 4.643 4.120 0.000 0.000 0.280 47 V C -0.435 175.716 176.094 0.097 0.000 1.021 47 V CA -0.525 61.861 62.300 0.143 0.000 0.847 47 V CB 1.251 33.195 31.823 0.202 0.000 0.990 47 V HN 0.163 nan 8.190 nan 0.000 0.444 48 L N 4.423 125.702 121.223 0.094 0.000 2.325 48 L HA 0.629 4.969 4.340 0.000 0.000 0.278 48 L C 0.269 177.177 176.870 0.063 0.000 1.023 48 L CA -0.706 54.181 54.840 0.078 0.000 0.811 48 L CB 1.744 43.860 42.059 0.095 0.000 1.249 48 L HN 0.537 nan 8.230 nan 0.000 0.431 49 E N 0.659 120.891 120.200 0.053 0.000 2.342 49 E HA 0.044 4.394 4.350 0.000 0.000 0.257 49 E C 0.103 176.727 176.600 0.039 0.000 1.150 49 E CA -0.480 55.947 56.400 0.046 0.000 0.926 49 E CB 1.034 30.767 29.700 0.054 0.000 1.074 49 E HN 0.441 nan 8.360 nan 0.000 0.449 50 Q N 1.013 120.823 119.800 0.018 0.000 2.167 50 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 50 Q C 1.835 177.801 176.000 -0.057 0.000 0.970 50 Q CA 2.008 57.803 55.803 -0.012 0.000 0.855 50 Q CB -0.541 28.186 28.738 -0.018 0.000 0.911 50 Q HN 0.778 nan 8.270 nan 0.000 0.438 51 G N 0.466 109.206 108.800 -0.098 0.000 2.422 51 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 51 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 51 G C 1.444 176.279 174.900 -0.108 0.000 1.146 51 G CA 1.103 46.027 45.100 -0.293 0.000 0.769 51 G HN 0.500 nan 8.290 nan 0.000 0.547 52 M N 0.363 119.999 119.600 0.060 0.000 2.156 52 M HA 0.084 4.564 4.480 0.000 0.000 0.264 52 M C 2.370 178.703 176.300 0.055 0.000 1.067 52 M CA 1.240 56.605 55.300 0.109 0.000 1.131 52 M CB -0.140 32.533 32.600 0.122 0.000 1.368 52 M HN -0.025 nan 8.290 nan 0.000 0.416 53 V N 1.223 121.154 119.914 0.029 0.000 2.332 53 V HA -0.286 3.834 4.120 0.000 0.000 0.248 53 V C 1.937 178.030 176.094 -0.003 0.000 1.055 53 V CA 2.254 64.563 62.300 0.014 0.000 1.038 53 V CB -1.075 30.749 31.823 0.002 0.000 0.651 53 V HN 0.506 nan 8.190 nan 0.000 0.450 54 D N -0.273 120.113 120.400 -0.024 0.000 2.144 54 D HA -0.122 4.518 4.640 0.000 0.000 0.200 54 D C 2.004 178.297 176.300 -0.011 0.000 0.978 54 D CA 0.905 54.888 54.000 -0.029 0.000 0.833 54 D CB -0.197 40.567 40.800 -0.060 0.000 0.961 54 D HN 0.324 nan 8.370 nan 0.000 0.470 55 L N 0.783 122.007 121.223 0.002 0.000 2.083 55 L HA -0.107 4.234 4.340 0.000 0.000 0.209 55 L C 2.183 179.063 176.870 0.015 0.000 1.083 55 L CA 1.236 56.095 54.840 0.031 0.000 0.752 55 L CB -0.487 41.625 42.059 0.089 0.000 0.899 55 L HN -0.020 nan 8.230 nan 0.000 0.433 56 L N -1.102 120.134 121.223 0.021 0.000 2.201 56 L HA -0.151 4.189 4.340 0.000 0.000 0.212 56 L C 2.696 179.569 176.870 0.005 0.000 1.105 56 L CA 1.028 55.879 54.840 0.019 0.000 0.775 56 L CB -0.390 41.692 42.059 0.038 0.000 0.913 56 L HN 0.261 nan 8.230 nan 0.000 0.440 57 R N 0.115 120.615 120.500 0.001 0.000 2.090 57 R HA -0.168 4.172 4.340 0.000 0.000 0.228 57 R C 2.139 178.438 176.300 -0.001 0.000 1.110 57 R CA 1.200 57.298 56.100 -0.003 0.000 0.973 57 R CB 0.023 30.319 30.300 -0.007 0.000 0.869 57 R HN 0.330 nan 8.270 nan 0.000 0.440 58 E N -0.416 119.784 120.200 -0.001 0.000 2.274 58 E HA -0.087 4.263 4.350 0.000 0.000 0.194 58 E C 1.102 177.686 176.600 -0.026 0.000 0.996 58 E CA 0.788 57.189 56.400 0.002 0.000 0.840 58 E CB 0.126 29.840 29.700 0.022 0.000 0.772 58 E HN 0.446 nan 8.360 nan 0.000 0.491 59 A N -0.142 122.655 122.820 -0.040 0.000 2.251 59 A HA 0.252 4.572 4.320 0.000 0.000 0.209 59 A C 1.704 179.277 177.584 -0.018 0.000 1.187 59 A CA 0.814 52.818 52.037 -0.054 0.000 0.823 59 A CB -0.291 18.676 19.000 -0.056 0.000 0.846 59 A HN 0.402 nan 8.150 nan 0.000 0.486 60 G N -1.425 107.372 108.800 -0.006 0.000 2.189 60 G HA2 -0.242 3.718 3.960 0.000 0.000 0.267 60 G HA3 -0.242 3.718 3.960 0.000 0.000 0.267 60 G C 0.234 175.138 174.900 0.008 0.000 0.975 60 G CA 0.418 45.521 45.100 0.004 0.000 0.644 60 G HN 1.082 nan 8.290 nan 0.000 0.537 61 V N 1.296 121.216 119.914 0.010 0.000 2.220 61 V HA 0.552 4.672 4.120 0.000 0.000 0.265 61 V C 0.421 176.529 176.094 0.023 0.000 1.078 61 V CA 0.182 62.495 62.300 0.021 0.000 0.872 61 V CB 1.009 32.849 31.823 0.029 0.000 1.121 61 V HN 0.484 nan 8.190 nan 0.000 0.460 62 D N 2.068 122.473 120.400 0.007 0.000 2.480 62 D HA 0.013 4.653 4.640 0.000 0.000 0.276 62 D C 1.366 177.642 176.300 -0.040 0.000 1.294 62 D CA -0.446 53.545 54.000 -0.015 0.000 0.829 62 D CB 0.278 41.066 40.800 -0.020 0.000 1.242 62 D HN 0.265 nan 8.370 nan 0.000 0.513 63 R N 1.151 121.638 120.500 -0.021 0.000 2.113 63 R HA -0.036 4.304 4.340 0.000 0.000 0.231 63 R C 2.289 178.560 176.300 -0.049 0.000 1.129 63 R CA 1.423 57.508 56.100 -0.025 0.000 0.915 63 R CB -0.013 30.283 30.300 -0.005 0.000 0.837 63 R HN 0.018 nan 8.270 nan 0.000 0.430 64 R N 0.247 120.731 120.500 -0.027 0.000 2.103 64 R HA -0.199 4.142 4.340 0.000 0.000 0.242 64 R C 2.325 178.505 176.300 -0.200 0.000 1.142 64 R CA 1.902 57.983 56.100 -0.031 0.000 0.960 64 R CB -0.421 29.926 30.300 0.078 0.000 0.858 64 R HN 0.401 nan 8.270 nan 0.000 0.439 65 M N -0.088 119.327 119.600 -0.308 0.000 2.117 65 M HA -0.118 4.362 4.480 0.000 0.000 0.262 65 M C 1.968 177.992 176.300 -0.461 0.000 1.065 65 M CA 2.046 56.906 55.300 -0.733 0.000 1.114 65 M CB -0.098 32.235 32.600 -0.446 0.000 1.361 65 M HN 0.121 nan 8.290 nan 0.000 0.408 66 A N -0.049 122.629 122.820 -0.236 0.000 2.209 66 A HA -0.110 4.210 4.320 0.000 0.000 0.212 66 A C 2.146 179.653 177.584 -0.128 0.000 1.158 66 A CA 1.205 53.151 52.037 -0.153 0.000 0.742 66 A CB -0.631 18.314 19.000 -0.092 0.000 0.790 66 A HN 0.663 nan 8.150 nan 0.000 0.472 67 R N -1.019 119.397 120.500 -0.139 0.000 2.142 67 R HA 0.002 4.343 4.340 0.000 0.000 0.204 67 R C 0.375 176.621 176.300 -0.089 0.000 1.059 67 R CA 1.093 57.141 56.100 -0.087 0.000 1.055 67 R CB 0.202 30.469 30.300 -0.055 0.000 0.976 67 R HN 0.315 nan 8.270 nan 0.000 0.483 68 D N -0.328 119.986 120.400 -0.144 0.000 2.392 68 D HA 0.113 4.753 4.640 0.000 0.000 0.206 68 D C 0.380 176.616 176.300 -0.107 0.000 1.046 68 D CA 0.306 54.258 54.000 -0.080 0.000 0.865 68 D CB 0.480 41.301 40.800 0.035 0.000 0.969 68 D HN 0.251 nan 8.370 nan 0.000 0.509 69 G N 0.785 109.405 108.800 -0.301 0.000 2.442 69 G HA2 0.418 4.378 3.960 0.000 0.000 0.249 69 G HA3 0.418 4.378 3.960 0.000 0.000 0.249 69 G C -0.170 174.662 174.900 -0.113 0.000 1.263 69 G CA -0.356 44.610 45.100 -0.223 0.000 0.846 69 G HN 0.090 nan 8.290 nan 0.000 0.555 70 L N 2.270 123.433 121.223 -0.100 0.000 2.272 70 L HA 0.299 4.639 4.340 0.000 0.000 0.289 70 L C 0.014 176.740 176.870 -0.240 0.000 1.032 70 L CA -0.966 53.794 54.840 -0.133 0.000 0.810 70 L CB 1.622 43.602 42.059 -0.131 0.000 1.205 70 L HN 0.124 nan 8.230 nan 0.000 0.422 71 V N 2.910 122.764 119.914 -0.100 0.000 2.530 71 V HA 0.174 4.294 4.120 0.000 0.000 0.282 71 V C -0.088 176.053 176.094 0.078 0.000 1.048 71 V CA -0.235 62.037 62.300 -0.046 0.000 0.997 71 V CB 0.722 32.550 31.823 0.009 0.000 0.987 71 V HN 0.637 nan 8.190 nan 0.000 0.477 72 H N 3.325 122.433 119.070 0.064 0.000 2.505 72 H HA 0.327 4.884 4.556 0.000 0.000 0.338 72 H C 0.263 175.628 175.328 0.062 0.000 1.057 72 H CA -0.628 55.456 56.048 0.058 0.000 1.202 72 H CB 1.867 31.671 29.762 0.070 0.000 1.466 72 H HN 0.690 nan 8.280 nan 0.000 0.499 73 E N 2.398 122.694 120.200 0.159 0.000 2.447 73 E HA 0.144 4.494 4.350 0.000 0.000 0.195 73 E C 0.699 177.337 176.600 0.064 0.000 1.028 73 E CA -0.088 56.371 56.400 0.098 0.000 0.876 73 E CB 0.914 30.660 29.700 0.076 0.000 0.885 73 E HN 0.687 nan 8.360 nan 0.000 0.500 74 G N 0.734 109.550 108.800 0.026 0.000 2.632 74 G HA2 0.430 4.390 3.960 0.000 0.000 0.292 74 G HA3 0.430 4.390 3.960 0.000 0.000 0.292 74 G C -0.941 173.909 174.900 -0.084 0.000 1.465 74 G CA -0.444 44.645 45.100 -0.019 0.000 0.824 74 G HN 0.049 nan 8.290 nan 0.000 0.509 75 V N -2.414 117.444 119.914 -0.093 0.000 3.182 75 V HA 0.946 5.066 4.120 0.000 0.000 0.311 75 V C -0.465 175.608 176.094 -0.036 0.000 1.221 75 V CA -1.020 61.228 62.300 -0.087 0.000 1.060 75 V CB 1.938 33.690 31.823 -0.118 0.000 1.164 75 V HN 0.824 nan 8.190 nan 0.000 0.466 76 E N 0.241 120.462 120.200 0.034 0.000 2.369 76 E HA 0.659 5.009 4.350 0.000 0.000 0.270 76 E C -1.733 174.964 176.600 0.160 0.000 0.909 76 E CA -0.867 55.574 56.400 0.068 0.000 0.775 76 E CB 2.459 32.182 29.700 0.039 0.000 1.270 76 E HN 0.584 nan 8.360 nan 0.000 0.445 77 I N 1.420 122.080 120.570 0.150 0.000 2.569 77 I HA 0.476 4.647 4.170 0.000 0.000 0.290 77 I C -0.769 175.480 176.117 0.221 0.000 1.088 77 I CA -0.620 60.797 61.300 0.194 0.000 1.047 77 I CB 1.495 39.586 38.000 0.151 0.000 1.237 77 I HN 0.515 nan 8.210 nan 0.000 0.421 78 A N 7.133 130.078 122.820 0.209 0.000 2.331 78 A HA 0.940 5.260 4.320 0.000 0.000 0.320 78 A C -1.141 176.612 177.584 0.282 0.000 1.138 78 A CA -0.373 51.771 52.037 0.178 0.000 0.790 78 A CB 1.192 20.236 19.000 0.072 0.000 1.206 78 A HN 0.624 nan 8.150 nan 0.000 0.470 79 F N -0.462 119.494 119.950 0.009 0.000 2.672 79 F HA 0.634 5.161 4.527 0.000 0.000 0.311 79 F C 0.220 176.015 175.800 -0.008 0.000 1.113 79 F CA -0.479 57.520 58.000 -0.001 0.000 0.996 79 F CB 1.113 40.111 39.000 -0.003 0.000 1.286 79 F HN 1.883 nan 8.300 nan 0.000 0.441 80 A N 2.070 124.852 122.820 -0.064 0.000 2.560 80 A HA 0.279 4.599 4.320 0.000 0.000 0.299 80 A C 1.910 179.361 177.584 -0.222 0.000 1.484 80 A CA 1.758 53.699 52.037 -0.160 0.000 0.749 80 A CB -2.144 16.772 19.000 -0.139 0.000 1.072 80 A HN 3.121 nan 8.150 nan 0.000 0.426 81 G N -2.292 106.419 108.800 -0.148 0.000 2.347 81 G HA2 -0.275 3.685 3.960 0.000 0.000 0.247 81 G HA3 -0.275 3.685 3.960 0.000 0.000 0.247 81 G C 0.176 174.991 174.900 -0.143 0.000 1.037 81 G CA 0.987 46.013 45.100 -0.123 0.000 0.622 81 G HN 1.363 nan 8.290 nan 0.000 0.521 82 Q N 0.242 119.897 119.800 -0.242 0.000 2.306 82 Q HA 0.635 4.975 4.340 0.000 0.000 0.265 82 Q C 0.020 175.921 176.000 -0.165 0.000 1.022 82 Q CA -0.568 55.110 55.803 -0.208 0.000 0.853 82 Q CB 1.502 30.089 28.738 -0.252 0.000 1.327 82 Q HN 0.542 nan 8.270 nan 0.000 0.449 83 R N 1.304 121.764 120.500 -0.067 0.000 2.393 83 R HA 0.554 4.894 4.340 0.000 0.000 0.310 83 R C -0.420 175.897 176.300 0.030 0.000 0.968 83 R CA -0.765 55.338 56.100 0.004 0.000 0.867 83 R CB 1.411 31.719 30.300 0.013 0.000 1.124 83 R HN 0.159 nan 8.270 nan 0.000 0.450 84 R N 1.622 122.176 120.500 0.091 0.000 2.513 84 R HA 0.300 4.641 4.340 0.000 0.000 0.301 84 R C -1.055 175.297 176.300 0.087 0.000 0.968 84 R CA -0.738 55.423 56.100 0.102 0.000 0.872 84 R CB 1.205 31.619 30.300 0.189 0.000 1.177 84 R HN 0.533 nan 8.270 nan 0.000 0.444 85 R N 4.123 124.658 120.500 0.058 0.000 2.540 85 R HA 0.513 4.854 4.340 0.000 0.000 0.287 85 R C -0.719 175.600 176.300 0.032 0.000 0.980 85 R CA -0.528 55.595 56.100 0.038 0.000 0.966 85 R CB 0.898 31.215 30.300 0.029 0.000 1.106 85 R HN 0.625 nan 8.270 nan 0.000 0.480 86 I N 3.082 123.659 120.570 0.011 0.000 2.382 86 I HA 0.117 4.287 4.170 0.000 0.000 0.285 86 I C -0.409 175.708 176.117 -0.001 0.000 1.007 86 I CA -0.523 60.780 61.300 0.006 0.000 1.142 86 I CB 1.694 39.687 38.000 -0.012 0.000 1.289 86 I HN 0.519 nan 8.210 nan 0.000 0.453 87 D N 7.508 127.916 120.400 0.012 0.000 2.402 87 D HA 0.144 4.784 4.640 0.000 0.000 0.235 87 D C 1.046 177.360 176.300 0.023 0.000 1.226 87 D CA -0.041 53.969 54.000 0.018 0.000 0.918 87 D CB 0.980 41.793 40.800 0.021 0.000 1.043 87 D HN 0.524 nan 8.370 nan 0.000 0.506 88 L N 3.307 124.548 121.223 0.030 0.000 2.141 88 L HA -0.130 4.210 4.340 0.000 0.000 0.209 88 L C 2.579 179.479 176.870 0.050 0.000 1.094 88 L CA 0.754 55.624 54.840 0.050 0.000 0.763 88 L CB -0.234 41.878 42.059 0.088 0.000 0.908 88 L HN 0.327 nan 8.230 nan 0.000 0.437 89 K N 0.913 121.341 120.400 0.047 0.000 1.991 89 K HA -0.225 4.095 4.320 0.000 0.000 0.212 89 K C 2.375 178.993 176.600 0.030 0.000 1.049 89 K CA 2.072 58.384 56.287 0.042 0.000 0.932 89 K CB -0.027 32.498 32.500 0.042 0.000 0.717 89 K HN 0.343 nan 8.250 nan 0.000 0.441 90 R N 0.354 120.869 120.500 0.025 0.000 2.073 90 R HA -0.062 4.278 4.340 0.000 0.000 0.229 90 R C 2.232 178.541 176.300 0.015 0.000 1.120 90 R CA 1.194 57.305 56.100 0.018 0.000 0.967 90 R CB -0.703 29.607 30.300 0.016 0.000 0.862 90 R HN 0.121 nan 8.270 nan 0.000 0.436 91 L N 1.987 123.220 121.223 0.016 0.000 2.456 91 L HA -0.020 4.321 4.340 0.000 0.000 0.224 91 L C 1.803 178.679 176.870 0.010 0.000 1.148 91 L CA 1.237 56.084 54.840 0.012 0.000 0.825 91 L CB -0.040 42.027 42.059 0.013 0.000 0.937 91 L HN 0.462 nan 8.230 nan 0.000 0.450 92 S N -1.868 113.841 115.700 0.016 0.000 2.578 92 S HA 0.316 4.786 4.470 0.000 0.000 0.231 92 S C 1.240 175.845 174.600 0.008 0.000 0.994 92 S CA 0.207 58.414 58.200 0.011 0.000 0.956 92 S CB 0.894 64.109 63.200 0.024 0.000 0.870 92 S HN 0.409 nan 8.310 nan 0.000 0.494 93 G N 0.271 109.076 108.800 0.009 0.000 2.131 93 G HA2 0.167 4.127 3.960 0.000 0.000 0.223 93 G HA3 0.167 4.127 3.960 0.000 0.000 0.223 93 G C 0.991 175.896 174.900 0.009 0.000 0.990 93 G CA 0.149 45.253 45.100 0.006 0.000 0.671 93 G HN 1.876 nan 8.290 nan 0.000 0.521 94 G N -1.317 107.492 108.800 0.015 0.000 2.163 94 G HA2 -0.162 3.798 3.960 0.000 0.000 0.213 94 G HA3 -0.162 3.798 3.960 0.000 0.000 0.213 94 G C 0.281 175.194 174.900 0.022 0.000 0.991 94 G CA 0.791 45.901 45.100 0.017 0.000 0.653 94 G HN 0.902 nan 8.290 nan 0.000 0.518 95 K N 0.571 120.986 120.400 0.026 0.000 2.090 95 K HA 0.718 5.038 4.320 0.000 0.000 0.250 95 K C 0.496 177.130 176.600 0.057 0.000 1.004 95 K CA 0.293 56.599 56.287 0.033 0.000 0.919 95 K CB 1.194 33.709 32.500 0.026 0.000 1.045 95 K HN 0.417 nan 8.250 nan 0.000 0.471 96 T N -3.106 111.488 114.554 0.067 0.000 2.792 96 T HA 0.512 4.862 4.350 0.000 0.000 0.303 96 T C -0.665 174.100 174.700 0.109 0.000 1.310 96 T CA -1.045 61.115 62.100 0.100 0.000 1.007 96 T CB 0.977 69.897 68.868 0.088 0.000 1.335 96 T HN 0.356 nan 8.240 nan 0.000 0.504 97 V N -1.292 118.715 119.914 0.155 0.000 2.715 97 V HA 0.878 4.998 4.120 0.000 0.000 0.310 97 V C -0.349 175.798 176.094 0.089 0.000 1.054 97 V CA -0.708 61.679 62.300 0.145 0.000 0.928 97 V CB 1.456 33.425 31.823 0.243 0.000 1.007 97 V HN 1.098 nan 8.190 nan 0.000 0.437 98 T N 2.951 117.534 114.554 0.049 0.000 2.794 98 T HA 0.577 4.927 4.350 0.000 0.000 0.280 98 T C -0.293 174.409 174.700 0.003 0.000 0.987 98 T CA -0.348 61.744 62.100 -0.013 0.000 0.993 98 T CB 1.561 70.426 68.868 -0.004 0.000 0.939 98 T HN 0.664 nan 8.240 nan 0.000 0.449 99 V N 4.791 124.649 119.914 -0.094 0.000 2.348 99 V HA 0.451 4.571 4.120 0.000 0.000 0.270 99 V C -1.097 175.074 176.094 0.129 0.000 1.037 99 V CA -0.431 61.859 62.300 -0.015 0.000 0.872 99 V CB 0.027 31.764 31.823 -0.143 0.000 1.002 99 V HN 0.818 nan 8.190 nan 0.000 0.464 100 Y N 3.705 123.996 120.300 -0.014 0.000 2.299 100 Y HA 0.550 5.100 4.550 0.000 0.000 0.318 100 Y C 0.436 176.345 175.900 0.016 0.000 1.205 100 Y CA -0.853 57.245 58.100 -0.004 0.000 1.106 100 Y CB 1.276 39.732 38.460 -0.006 0.000 1.246 100 Y HN 0.718 nan 8.280 nan 0.000 0.415 101 G N 3.857 112.495 108.800 -0.269 0.000 2.474 101 G HA2 -0.007 3.953 3.960 0.000 0.000 0.233 101 G HA3 -0.007 3.953 3.960 0.000 0.000 0.233 101 G C 0.609 175.351 174.900 -0.263 0.000 1.278 101 G CA 0.230 45.189 45.100 -0.234 0.000 0.861 101 G HN 0.899 nan 8.290 nan 0.000 0.567 102 Q N 0.347 120.079 119.800 -0.113 0.000 2.119 102 Q HA -0.164 4.176 4.340 0.000 0.000 0.201 102 Q C 2.737 178.681 176.000 -0.093 0.000 0.972 102 Q CA 2.086 57.846 55.803 -0.071 0.000 0.847 102 Q CB -0.246 28.485 28.738 -0.010 0.000 0.903 102 Q HN 0.807 nan 8.270 nan 0.000 0.433 103 T N -1.502 112.991 114.554 -0.101 0.000 2.699 103 T HA -0.202 4.148 4.350 0.000 0.000 0.268 103 T C 1.463 176.089 174.700 -0.124 0.000 1.036 103 T CA 1.489 63.536 62.100 -0.088 0.000 1.147 103 T CB -0.325 68.494 68.868 -0.082 0.000 0.862 103 T HN 0.240 nan 8.240 nan 0.000 0.446 104 E N 0.810 120.865 120.200 -0.242 0.000 2.031 104 E HA 0.003 4.353 4.350 0.000 0.000 0.193 104 E C 2.437 178.919 176.600 -0.198 0.000 0.994 104 E CA 0.827 57.040 56.400 -0.313 0.000 0.800 104 E CB -0.919 28.291 29.700 -0.817 0.000 0.752 104 E HN 0.332 nan 8.360 nan 0.000 0.447 105 V N 0.761 120.543 119.914 -0.219 0.000 2.282 105 V HA -0.347 3.773 4.120 0.000 0.000 0.249 105 V C 2.156 178.254 176.094 0.007 0.000 1.057 105 V CA 2.402 64.688 62.300 -0.023 0.000 1.032 105 V CB -0.830 30.995 31.823 0.002 0.000 0.645 105 V HN 0.389 nan 8.190 nan 0.000 0.447 106 T N -0.657 113.888 114.554 -0.013 0.000 2.746 106 T HA -0.225 4.125 4.350 0.000 0.000 0.267 106 T C 2.016 176.725 174.700 0.016 0.000 1.039 106 T CA 1.647 63.754 62.100 0.012 0.000 1.142 106 T CB -0.306 68.571 68.868 0.014 0.000 0.866 106 T HN 0.397 nan 8.240 nan 0.000 0.444 107 R N 0.940 121.438 120.500 -0.004 0.000 2.091 107 R HA -0.157 4.183 4.340 0.000 0.000 0.238 107 R C 1.785 178.100 176.300 0.025 0.000 1.136 107 R CA 1.842 57.944 56.100 0.004 0.000 0.959 107 R CB -0.279 30.014 30.300 -0.011 0.000 0.856 107 R HN 0.320 nan 8.270 nan 0.000 0.437 108 D N 0.527 120.951 120.400 0.040 0.000 2.097 108 D HA -0.140 4.500 4.640 0.000 0.000 0.197 108 D C 2.048 178.376 176.300 0.046 0.000 0.984 108 D CA 1.063 55.100 54.000 0.061 0.000 0.826 108 D CB -0.240 40.626 40.800 0.109 0.000 0.973 108 D HN 0.247 nan 8.370 nan 0.000 0.460 109 L N 0.056 121.305 121.223 0.042 0.000 2.083 109 L HA -0.113 4.227 4.340 0.000 0.000 0.209 109 L C 2.584 179.470 176.870 0.027 0.000 1.083 109 L CA 0.732 55.590 54.840 0.031 0.000 0.752 109 L CB -0.212 41.864 42.059 0.029 0.000 0.899 109 L HN 0.011 nan 8.230 nan 0.000 0.433 110 M N -0.901 118.722 119.600 0.038 0.000 2.175 110 M HA -0.208 4.272 4.480 0.000 0.000 0.264 110 M C 2.125 178.446 176.300 0.036 0.000 1.063 110 M CA 1.703 57.033 55.300 0.050 0.000 1.119 110 M CB -0.130 32.507 32.600 0.062 0.000 1.377 110 M HN 0.185 nan 8.290 nan 0.000 0.415 111 E N -0.063 120.153 120.200 0.027 0.000 2.072 111 E HA -0.132 4.218 4.350 0.000 0.000 0.190 111 E C 2.070 178.679 176.600 0.014 0.000 0.982 111 E CA 1.058 57.470 56.400 0.021 0.000 0.803 111 E CB -0.147 29.566 29.700 0.022 0.000 0.755 111 E HN 0.501 nan 8.360 nan 0.000 0.453 112 A N 1.775 124.604 122.820 0.014 0.000 1.873 112 A HA -0.278 4.042 4.320 0.000 0.000 0.218 112 A C 2.128 179.704 177.584 -0.014 0.000 1.193 112 A CA 1.936 53.977 52.037 0.006 0.000 0.629 112 A CB -0.569 18.437 19.000 0.010 0.000 0.826 112 A HN 0.106 nan 8.150 nan 0.000 0.447 113 R N -0.578 119.907 120.500 -0.025 0.000 2.075 113 R HA -0.179 4.161 4.340 0.000 0.000 0.232 113 R C 2.180 178.443 176.300 -0.062 0.000 1.126 113 R CA 1.781 57.841 56.100 -0.068 0.000 0.963 113 R CB -0.247 30.017 30.300 -0.059 0.000 0.858 113 R HN 0.567 nan 8.270 nan 0.000 0.435 114 E N 0.546 120.736 120.200 -0.016 0.000 2.085 114 E HA -0.177 4.173 4.350 0.000 0.000 0.194 114 E C 1.653 178.246 176.600 -0.011 0.000 0.994 114 E CA 1.907 58.306 56.400 -0.002 0.000 0.801 114 E CB -0.255 29.456 29.700 0.019 0.000 0.743 114 E HN 0.433 nan 8.360 nan 0.000 0.453 115 A N 0.316 123.131 122.820 -0.008 0.000 1.902 115 A HA -0.174 4.146 4.320 0.000 0.000 0.217 115 A C 2.390 179.971 177.584 -0.005 0.000 1.181 115 A CA 2.168 54.205 52.037 -0.000 0.000 0.623 115 A CB -1.074 17.931 19.000 0.008 0.000 0.818 115 A HN 0.442 nan 8.150 nan 0.000 0.443 116 S N -1.283 114.397 115.700 -0.033 0.000 2.500 116 S HA 0.221 4.691 4.470 0.000 0.000 0.239 116 S C 1.618 176.190 174.600 -0.047 0.000 0.989 116 S CA 1.400 59.575 58.200 -0.042 0.000 0.951 116 S CB -0.756 62.342 63.200 -0.169 0.000 0.759 116 S HN 2.035 nan 8.310 nan 0.000 0.523 117 G N 0.598 109.363 108.800 -0.058 0.000 2.184 117 G HA2 -0.148 3.812 3.960 0.000 0.000 0.264 117 G HA3 -0.148 3.812 3.960 0.000 0.000 0.264 117 G C 0.261 175.119 174.900 -0.071 0.000 0.975 117 G CA 0.182 45.264 45.100 -0.030 0.000 0.642 117 G HN 1.404 nan 8.290 nan 0.000 0.536 118 A N 0.251 122.940 122.820 -0.218 0.000 2.407 118 A HA 0.660 4.980 4.320 0.000 0.000 0.248 118 A C 0.952 178.462 177.584 -0.122 0.000 1.082 118 A CA 0.966 52.855 52.037 -0.245 0.000 0.785 118 A CB 0.272 18.935 19.000 -0.561 0.000 1.020 118 A HN 0.842 nan 8.150 nan 0.000 0.489 119 T N 2.206 116.716 114.554 -0.073 0.000 2.940 119 T HA 0.423 4.773 4.350 0.000 0.000 0.309 119 T C 0.033 174.673 174.700 -0.101 0.000 1.056 119 T CA 0.780 62.844 62.100 -0.059 0.000 1.137 119 T CB 0.051 68.899 68.868 -0.034 0.000 0.976 119 T HN 0.711 nan 8.240 nan 0.000 0.547 120 T N 1.792 116.278 114.554 -0.112 0.000 3.578 120 T HA 0.297 4.647 4.350 0.000 0.000 0.329 120 T C -0.570 173.991 174.700 -0.231 0.000 0.913 120 T CA -0.698 61.270 62.100 -0.220 0.000 1.029 120 T CB 0.734 69.482 68.868 -0.200 0.000 1.045 120 T HN 0.338 nan 8.240 nan 0.000 0.460 121 V N 4.220 123.960 119.914 -0.290 0.000 2.259 121 V HA 0.350 4.470 4.120 0.000 0.000 0.267 121 V C -0.349 175.600 176.094 -0.241 0.000 1.051 121 V CA -0.817 61.370 62.300 -0.190 0.000 0.830 121 V CB -1.001 30.728 31.823 -0.157 0.000 1.080 121 V HN 0.757 nan 8.190 nan 0.000 0.467 122 Y N 1.807 122.089 120.300 -0.030 0.000 2.258 122 Y HA 0.175 4.725 4.550 0.000 0.000 0.345 122 Y C 1.510 177.404 175.900 -0.010 0.000 1.303 122 Y CA -0.104 57.980 58.100 -0.028 0.000 1.537 122 Y CB 0.207 38.660 38.460 -0.013 0.000 1.383 122 Y HN 0.565 nan 8.280 nan 0.000 0.606 123 Q N -1.132 118.775 119.800 0.178 0.000 2.437 123 Q HA -0.244 4.096 4.340 0.000 0.000 0.274 123 Q C -0.634 175.418 176.000 0.086 0.000 1.165 123 Q CA 0.367 56.230 55.803 0.100 0.000 0.925 123 Q CB -1.397 27.399 28.738 0.096 0.000 1.327 123 Q HN 0.592 nan 8.270 nan 0.000 0.505 124 A N 0.158 123.009 122.820 0.053 0.000 2.666 124 A HA 0.657 4.977 4.320 0.000 0.000 0.312 124 A C 0.499 178.126 177.584 0.072 0.000 1.471 124 A CA 0.438 52.520 52.037 0.076 0.000 1.134 124 A CB 0.222 19.139 19.000 -0.138 0.000 1.129 124 A HN 0.473 nan 8.150 nan 0.000 0.539 125 A N 1.838 124.725 122.820 0.111 0.000 2.240 125 A HA 0.658 4.978 4.320 0.000 0.000 0.292 125 A C 0.681 178.327 177.584 0.102 0.000 1.121 125 A CA -0.263 51.818 52.037 0.073 0.000 0.851 125 A CB -0.091 18.940 19.000 0.051 0.000 1.167 125 A HN 0.945 nan 8.150 nan 0.000 0.503 126 E N -1.543 118.693 120.200 0.060 0.000 2.328 126 E HA -0.136 4.214 4.350 0.000 0.000 0.233 126 E C -0.394 176.261 176.600 0.091 0.000 1.219 126 E CA 0.786 57.222 56.400 0.060 0.000 0.717 126 E CB -1.772 27.963 29.700 0.059 0.000 1.210 126 E HN 0.453 nan 8.360 nan 0.000 0.381 127 V N 1.219 121.176 119.914 0.071 0.000 2.521 127 V HA 0.165 4.285 4.120 0.000 0.000 0.286 127 V C 0.761 176.860 176.094 0.009 0.000 1.034 127 V CA 0.376 62.719 62.300 0.072 0.000 1.045 127 V CB 0.885 32.708 31.823 -0.000 0.000 0.974 127 V HN 0.155 nan 8.190 nan 0.000 0.480 128 R N 4.734 125.237 120.500 0.005 0.000 2.686 128 R HA 0.604 4.944 4.340 0.000 0.000 0.283 128 R C -1.061 175.018 176.300 -0.369 0.000 0.978 128 R CA -0.771 55.228 56.100 -0.168 0.000 0.897 128 R CB 2.024 32.250 30.300 -0.124 0.000 1.192 128 R HN 0.556 nan 8.270 nan 0.000 0.457 129 L N 3.538 124.465 121.223 -0.493 0.000 2.325 129 L HA 0.528 4.868 4.340 0.000 0.000 0.279 129 L C 0.073 176.454 176.870 -0.816 0.000 1.054 129 L CA -0.585 53.972 54.840 -0.472 0.000 0.804 129 L CB 0.987 42.900 42.059 -0.245 0.000 1.200 129 L HN 0.395 nan 8.230 nan 0.000 0.436 130 H N 1.595 120.444 119.070 -0.369 0.000 2.851 130 H HA 0.162 4.718 4.556 0.000 0.000 0.372 130 H C -0.921 174.170 175.328 -0.394 0.000 1.158 130 H CA -0.783 54.937 56.048 -0.547 0.000 1.159 130 H CB 2.091 31.080 29.762 -1.289 0.000 1.757 130 H HN 0.583 nan 8.280 nan 0.000 0.546 131 D N 1.833 122.184 120.400 -0.081 0.000 2.697 131 D HA -0.173 4.467 4.640 0.000 0.000 0.235 131 D C 1.415 177.708 176.300 -0.012 0.000 1.167 131 D CA 0.460 54.465 54.000 0.009 0.000 0.656 131 D CB -1.147 39.725 40.800 0.120 0.000 1.025 131 D HN 0.502 nan 8.370 nan 0.000 0.419 132 L N -0.489 120.714 121.223 -0.035 0.000 2.127 132 L HA -0.219 4.121 4.340 0.000 0.000 0.211 132 L C 2.405 179.201 176.870 -0.123 0.000 1.089 132 L CA 1.268 56.071 54.840 -0.061 0.000 0.757 132 L CB -0.378 41.681 42.059 -0.001 0.000 0.899 132 L HN 0.240 nan 8.230 nan 0.000 0.434 133 Q N -0.026 119.700 119.800 -0.122 0.000 2.424 133 Q HA 0.106 4.446 4.340 0.000 0.000 0.204 133 Q C 1.101 177.056 176.000 -0.074 0.000 0.933 133 Q CA 0.309 56.022 55.803 -0.151 0.000 0.929 133 Q CB 0.359 28.998 28.738 -0.165 0.000 1.037 133 Q HN 0.494 nan 8.270 nan 0.000 0.511 134 G N 0.391 109.171 108.800 -0.033 0.000 2.547 134 G HA2 0.065 4.025 3.960 0.000 0.000 0.291 134 G HA3 0.065 4.025 3.960 0.000 0.000 0.291 134 G C 0.108 174.999 174.900 -0.015 0.000 1.211 134 G CA -0.352 44.742 45.100 -0.009 0.000 0.950 134 G HN 0.031 nan 8.290 nan 0.000 0.504 135 E N -0.591 119.602 120.200 -0.012 0.000 2.204 135 E HA -0.037 4.313 4.350 0.000 0.000 0.194 135 E C 0.677 177.258 176.600 -0.033 0.000 0.989 135 E CA 0.835 57.219 56.400 -0.027 0.000 0.824 135 E CB 0.100 29.787 29.700 -0.021 0.000 0.756 135 E HN 0.270 nan 8.360 nan 0.000 0.477 136 R N 0.839 121.342 120.500 0.005 0.000 2.312 136 R HA 0.273 4.613 4.340 0.000 0.000 0.310 136 R C -2.451 173.916 176.300 0.112 0.000 1.064 136 R CA -1.593 54.526 56.100 0.032 0.000 0.983 136 R CB 1.283 31.602 30.300 0.032 0.000 1.139 136 R HN 0.041 nan 8.270 nan 0.000 0.536 137 P HA 0.314 nan 4.420 nan 0.000 0.283 137 P C -1.491 175.964 177.300 0.259 0.000 1.271 137 P CA -0.631 62.550 63.100 0.135 0.000 0.841 137 P CB 1.170 32.892 31.700 0.037 0.000 1.122 138 Y N -2.121 118.235 120.300 0.092 0.000 2.571 138 Y HA 0.670 5.220 4.550 0.000 0.000 0.341 138 Y C -1.610 174.406 175.900 0.194 0.000 1.076 138 Y CA -1.525 56.646 58.100 0.119 0.000 1.029 138 Y CB 0.760 39.274 38.460 0.089 0.000 1.308 138 Y HN 0.061 nan 8.280 nan 0.000 0.461 139 V N 2.124 122.225 119.914 0.312 0.000 2.444 139 V HA 0.650 4.771 4.120 0.000 0.000 0.294 139 V C -0.289 176.065 176.094 0.433 0.000 1.022 139 V CA -0.377 62.079 62.300 0.259 0.000 0.850 139 V CB 1.317 33.231 31.823 0.152 0.000 0.992 139 V HN 1.007 nan 8.190 nan 0.000 0.426 140 T N 2.123 116.938 114.554 0.435 0.000 2.859 140 T HA 0.907 5.257 4.350 0.000 0.000 0.281 140 T C -0.754 174.180 174.700 0.389 0.000 1.005 140 T CA -0.510 61.806 62.100 0.361 0.000 1.025 140 T CB 1.719 70.749 68.868 0.270 0.000 0.977 140 T HN 0.727 nan 8.240 nan 0.000 0.458 141 F N -1.317 118.677 119.950 0.073 0.000 2.711 141 F HA 0.783 5.310 4.527 0.000 0.000 0.313 141 F C -0.973 174.847 175.800 0.032 0.000 1.141 141 F CA -1.486 56.539 58.000 0.041 0.000 0.941 141 F CB 1.135 40.148 39.000 0.022 0.000 1.349 141 F HN 0.564 nan 8.300 nan 0.000 0.464 142 E N 0.891 121.161 120.200 0.117 0.000 2.166 142 E HA 0.483 4.833 4.350 0.000 0.000 0.275 142 E C -1.205 175.459 176.600 0.106 0.000 0.941 142 E CA -0.988 55.428 56.400 0.026 0.000 0.784 142 E CB 2.261 31.982 29.700 0.035 0.000 1.115 142 E HN 0.570 nan 8.360 nan 0.000 0.399 143 R N 3.036 123.563 120.500 0.045 0.000 2.371 143 R HA 0.126 4.466 4.340 0.000 0.000 0.312 143 R C -0.421 175.905 176.300 0.043 0.000 0.980 143 R CA 0.198 56.352 56.100 0.090 0.000 0.867 143 R CB 0.324 30.689 30.300 0.109 0.000 1.163 143 R HN 0.809 nan 8.270 nan 0.000 0.492 144 D N 2.300 122.729 120.400 0.048 0.000 4.018 144 D HA -0.231 4.409 4.640 0.000 0.000 0.207 144 D C 0.514 176.826 176.300 0.019 0.000 1.219 144 D CA 2.531 56.550 54.000 0.031 0.000 2.366 144 D CB -1.372 39.443 40.800 0.024 0.000 1.202 144 D HN 0.748 nan 8.370 nan 0.000 0.414 145 G N 0.053 108.858 108.800 0.007 0.000 4.260 145 G HA2 0.226 4.186 3.960 0.000 0.000 0.204 145 G HA3 0.226 4.186 3.960 0.000 0.000 0.204 145 G C -0.682 174.207 174.900 -0.018 0.000 0.952 145 G CA 0.299 45.398 45.100 -0.001 0.000 0.815 145 G HN 0.646 nan 8.290 nan 0.000 0.465 146 E N 0.363 120.543 120.200 -0.033 0.000 2.179 146 E HA 0.600 4.950 4.350 0.000 0.000 0.275 146 E C -0.409 176.125 176.600 -0.109 0.000 0.945 146 E CA -1.055 55.309 56.400 -0.060 0.000 0.792 146 E CB 1.966 31.631 29.700 -0.058 0.000 1.125 146 E HN 0.113 nan 8.360 nan 0.000 0.397 147 R N 4.067 124.498 120.500 -0.115 0.000 2.267 147 R HA 0.275 4.615 4.340 0.000 0.000 0.319 147 R C -0.808 175.349 176.300 -0.239 0.000 1.067 147 R CA -0.276 55.728 56.100 -0.160 0.000 0.936 147 R CB 0.358 30.603 30.300 -0.092 0.000 1.006 147 R HN 0.594 nan 8.270 nan 0.000 0.452 148 L N 4.321 125.273 121.223 -0.453 0.000 2.342 148 L HA 0.572 4.913 4.340 0.000 0.000 0.271 148 L C -0.060 176.564 176.870 -0.410 0.000 1.008 148 L CA -1.075 53.462 54.840 -0.506 0.000 0.818 148 L CB 1.980 43.541 42.059 -0.829 0.000 1.296 148 L HN 0.581 nan 8.230 nan 0.000 0.427 149 R N 2.380 122.782 120.500 -0.163 0.000 2.360 149 R HA 0.529 4.870 4.340 0.000 0.000 0.318 149 R C -1.585 174.785 176.300 0.118 0.000 0.950 149 R CA -0.709 55.400 56.100 0.014 0.000 0.837 149 R CB 1.468 31.755 30.300 -0.022 0.000 1.165 149 R HN 0.503 nan 8.270 nan 0.000 0.458 150 L N 4.245 125.638 121.223 0.283 0.000 2.275 150 L HA 0.417 4.758 4.340 0.000 0.000 0.288 150 L C -1.066 175.934 176.870 0.216 0.000 1.046 150 L CA 0.056 55.057 54.840 0.269 0.000 0.805 150 L CB 1.439 43.709 42.059 0.351 0.000 1.193 150 L HN 0.640 nan 8.230 nan 0.000 0.426 151 D N 4.867 125.349 120.400 0.137 0.000 2.217 151 D HA 0.528 5.168 4.640 0.000 0.000 0.243 151 D C -0.663 175.694 176.300 0.096 0.000 1.054 151 D CA -0.036 54.035 54.000 0.118 0.000 0.838 151 D CB 1.738 42.565 40.800 0.045 0.000 1.162 151 D HN 0.794 nan 8.370 nan 0.000 0.472 152 C N 0.251 119.609 119.300 0.097 0.000 3.335 152 C HA 0.506 4.966 4.460 0.000 0.000 0.356 152 C C 0.495 175.493 174.990 0.013 0.000 1.570 152 C CA -0.591 58.468 59.018 0.067 0.000 1.271 152 C CB 1.500 29.295 27.740 0.091 0.000 1.873 152 C HN 0.468 nan 8.230 nan 0.000 0.439 153 D N -0.700 119.679 120.400 -0.036 0.000 2.338 153 D HA 0.228 4.868 4.640 0.000 0.000 0.224 153 D C -0.541 175.490 176.300 -0.447 0.000 0.967 153 D CA 1.521 55.345 54.000 -0.293 0.000 0.896 153 D CB 0.020 40.588 40.800 -0.387 0.000 1.028 153 D HN 0.682 nan 8.370 nan 0.000 0.493 154 Y N -0.243 120.153 120.300 0.160 0.000 2.492 154 Y HA 0.494 5.045 4.550 0.000 0.000 0.346 154 Y C -0.224 175.759 175.900 0.139 0.000 0.997 154 Y CA -0.937 57.264 58.100 0.169 0.000 1.025 154 Y CB 1.874 40.496 38.460 0.271 0.000 1.263 154 Y HN -0.310 nan 8.280 nan 0.000 0.454 155 I N 2.503 123.226 120.570 0.256 0.000 2.412 155 I HA 0.718 4.889 4.170 0.000 0.000 0.296 155 I C -0.335 175.886 176.117 0.174 0.000 0.987 155 I CA -1.011 60.379 61.300 0.150 0.000 1.180 155 I CB 1.715 39.750 38.000 0.059 0.000 1.340 155 I HN 0.756 nan 8.210 nan 0.000 0.455 156 A N 4.489 127.386 122.820 0.128 0.000 2.293 156 A HA 0.642 4.962 4.320 0.000 0.000 0.312 156 A C 0.202 177.819 177.584 0.055 0.000 1.309 156 A CA -0.541 51.565 52.037 0.115 0.000 0.839 156 A CB 0.589 19.642 19.000 0.088 0.000 1.155 156 A HN 0.874 nan 8.150 nan 0.000 0.501 157 G N 0.951 109.780 108.800 0.048 0.000 2.519 157 G HA2 0.406 4.366 3.960 0.000 0.000 0.306 157 G HA3 0.406 4.366 3.960 0.000 0.000 0.306 157 G C 0.120 175.028 174.900 0.013 0.000 0.965 157 G CA -0.143 44.964 45.100 0.012 0.000 1.291 157 G HN 0.778 nan 8.290 nan 0.000 0.450 158 C N 2.900 122.202 119.300 0.002 0.000 2.513 158 C HA 0.211 4.671 4.460 0.000 0.000 0.281 158 C C 0.847 175.830 174.990 -0.012 0.000 1.501 158 C CA -1.134 57.886 59.018 0.003 0.000 1.749 158 C CB -0.644 27.103 27.740 0.011 0.000 2.955 158 C HN 0.792 nan 8.230 nan 0.000 0.532 159 D N 0.110 120.494 120.400 -0.026 0.000 2.395 159 D HA 0.353 4.993 4.640 0.000 0.000 0.226 159 D C 1.004 177.285 176.300 -0.032 0.000 1.146 159 D CA 0.433 54.412 54.000 -0.036 0.000 0.830 159 D CB -0.086 40.682 40.800 -0.054 0.000 0.958 159 D HN 0.567 nan 8.370 nan 0.000 0.501 160 G N 0.218 109.008 108.800 -0.017 0.000 2.829 160 G HA2 -0.327 3.633 3.960 0.000 0.000 0.628 160 G HA3 -0.327 3.633 3.960 0.000 0.000 0.628 160 G C 0.193 175.091 174.900 -0.004 0.000 1.412 160 G CA -0.327 44.778 45.100 0.008 0.000 0.864 160 G HN 0.095 nan 8.290 nan 0.000 0.544 161 F N 1.023 120.896 119.950 -0.129 0.000 2.063 161 F HA -0.082 4.445 4.527 0.000 0.000 0.298 161 F C 2.540 178.229 175.800 -0.186 0.000 1.109 161 F CA 2.571 60.449 58.000 -0.205 0.000 1.212 161 F CB -0.068 38.797 39.000 -0.225 0.000 0.973 161 F HN 0.388 nan 8.300 nan 0.000 0.480 162 R N 0.388 120.753 120.500 -0.225 0.000 2.547 162 R HA 0.234 4.574 4.340 0.000 0.000 0.258 162 R C 0.587 176.777 176.300 -0.184 0.000 1.115 162 R CA 0.276 56.220 56.100 -0.260 0.000 1.152 162 R CB -0.565 29.675 30.300 -0.101 0.000 1.221 162 R HN 0.300 nan 8.270 nan 0.000 0.539 163 G N -0.423 108.272 108.800 -0.174 0.000 2.599 163 G HA2 0.101 4.061 3.960 0.000 0.000 0.264 163 G HA3 0.101 4.061 3.960 0.000 0.000 0.264 163 G C 0.606 175.428 174.900 -0.130 0.000 1.200 163 G CA -0.563 44.462 45.100 -0.124 0.000 0.896 163 G HN 0.232 nan 8.290 nan 0.000 0.536 164 I N 0.002 120.510 120.570 -0.103 0.000 2.617 164 I HA -0.047 4.123 4.170 0.000 0.000 0.256 164 I C 2.654 178.710 176.117 -0.102 0.000 1.167 164 I CA 1.248 62.488 61.300 -0.101 0.000 1.469 164 I CB -0.089 37.857 38.000 -0.090 0.000 1.098 164 I HN 0.386 nan 8.210 nan 0.000 0.436 165 S N 0.675 116.322 115.700 -0.089 0.000 2.359 165 S HA -0.269 4.201 4.470 0.000 0.000 0.222 165 S C 2.194 176.748 174.600 -0.076 0.000 1.038 165 S CA 1.836 59.991 58.200 -0.075 0.000 1.051 165 S CB -0.416 62.754 63.200 -0.050 0.000 0.944 165 S HN 0.498 nan 8.310 nan 0.000 0.433 166 R N 0.800 121.253 120.500 -0.078 0.000 2.152 166 R HA -0.036 4.304 4.340 0.000 0.000 0.232 166 R C 2.213 178.461 176.300 -0.088 0.000 1.117 166 R CA 1.160 57.221 56.100 -0.066 0.000 0.981 166 R CB -0.115 30.153 30.300 -0.054 0.000 0.870 166 R HN 0.490 nan 8.270 nan 0.000 0.451 167 Q N -0.789 118.946 119.800 -0.108 0.000 2.297 167 Q HA -0.006 4.334 4.340 0.000 0.000 0.204 167 Q C 1.401 177.335 176.000 -0.109 0.000 0.962 167 Q CA 1.253 56.991 55.803 -0.108 0.000 0.879 167 Q CB 0.423 29.093 28.738 -0.113 0.000 0.947 167 Q HN 0.244 nan 8.270 nan 0.000 0.462 168 S N 0.324 115.956 115.700 -0.112 0.000 2.603 168 S HA 0.124 4.594 4.470 0.000 0.000 0.220 168 S C 0.580 175.095 174.600 -0.141 0.000 0.967 168 S CA 0.239 58.367 58.200 -0.121 0.000 0.920 168 S CB 0.100 63.226 63.200 -0.123 0.000 0.773 168 S HN 0.205 nan 8.310 nan 0.000 0.529 169 I N 2.108 122.572 120.570 -0.177 0.000 2.437 169 I HA 0.311 4.481 4.170 0.000 0.000 0.298 169 I C -2.587 173.353 176.117 -0.295 0.000 0.984 169 I CA -2.807 58.293 61.300 -0.334 0.000 1.214 169 I CB 1.109 38.942 38.000 -0.278 0.000 1.365 169 I HN -0.232 nan 8.210 nan 0.000 0.469 170 P HA 0.009 nan 4.420 nan 0.000 0.261 170 P C 0.443 177.649 177.300 -0.156 0.000 1.203 170 P CA 0.133 63.107 63.100 -0.210 0.000 0.767 170 P CB 0.921 32.507 31.700 -0.190 0.000 0.785 171 A N 4.386 127.142 122.820 -0.107 0.000 1.958 171 A HA -0.287 4.034 4.320 0.000 0.000 0.221 171 A C 1.901 179.441 177.584 -0.072 0.000 1.178 171 A CA 1.864 53.852 52.037 -0.081 0.000 0.642 171 A CB -0.898 18.064 19.000 -0.063 0.000 0.816 171 A HN 0.582 nan 8.150 nan 0.000 0.453 172 E N -1.085 119.076 120.200 -0.065 0.000 2.150 172 E HA -0.154 4.196 4.350 0.000 0.000 0.193 172 E C 2.196 178.769 176.600 -0.046 0.000 0.985 172 E CA 1.048 57.418 56.400 -0.050 0.000 0.814 172 E CB -0.087 29.591 29.700 -0.037 0.000 0.752 172 E HN 0.549 nan 8.360 nan 0.000 0.466 173 R N -0.109 120.357 120.500 -0.057 0.000 2.189 173 R HA 0.080 4.420 4.340 0.000 0.000 0.218 173 R C 0.160 176.445 176.300 -0.025 0.000 1.074 173 R CA 0.452 56.531 56.100 -0.035 0.000 0.991 173 R CB 0.184 30.456 30.300 -0.046 0.000 0.883 173 R HN 0.053 nan 8.270 nan 0.000 0.457 174 L N 2.254 123.449 121.223 -0.046 0.000 2.282 174 L HA 0.300 4.640 4.340 0.000 0.000 0.288 174 L C -0.416 176.418 176.870 -0.060 0.000 1.033 174 L CA -0.739 54.083 54.840 -0.031 0.000 0.807 174 L CB 1.584 43.623 42.059 -0.033 0.000 1.209 174 L HN 0.039 nan 8.230 nan 0.000 0.423 175 K N 3.137 123.502 120.400 -0.058 0.000 2.213 175 K HA 0.633 4.953 4.320 0.000 0.000 0.270 175 K C -1.067 175.359 176.600 -0.290 0.000 1.002 175 K CA -0.726 55.447 56.287 -0.190 0.000 0.868 175 K CB 2.023 34.409 32.500 -0.190 0.000 1.093 175 K HN 0.219 nan 8.250 nan 0.000 0.454 176 V N 3.776 123.439 119.914 -0.418 0.000 2.483 176 V HA 0.461 4.581 4.120 0.000 0.000 0.295 176 V C -0.944 174.789 176.094 -0.603 0.000 1.035 176 V CA -0.753 61.294 62.300 -0.422 0.000 0.896 176 V CB 0.501 32.163 31.823 -0.268 0.000 0.986 176 V HN 0.604 nan 8.190 nan 0.000 0.447 177 F N 2.430 122.253 119.950 -0.211 0.000 2.518 177 F HA 0.716 5.243 4.527 0.000 0.000 0.323 177 F C 0.013 175.737 175.800 -0.127 0.000 1.129 177 F CA -0.643 57.318 58.000 -0.066 0.000 0.920 177 F CB 1.736 40.823 39.000 0.145 0.000 1.160 177 F HN 0.537 nan 8.300 nan 0.000 0.440 178 E N 2.832 123.094 120.200 0.105 0.000 2.343 178 E HA 0.530 4.880 4.350 0.000 0.000 0.278 178 E C -1.606 175.024 176.600 0.051 0.000 0.910 178 E CA -0.923 55.548 56.400 0.118 0.000 0.757 178 E CB 2.035 31.855 29.700 0.200 0.000 1.218 178 E HN 0.559 nan 8.360 nan 0.000 0.435 179 R N 3.528 124.026 120.500 -0.005 0.000 2.514 179 R HA 0.393 4.733 4.340 0.000 0.000 0.296 179 R C -1.898 174.219 176.300 -0.304 0.000 1.012 179 R CA -0.600 55.395 56.100 -0.176 0.000 0.897 179 R CB 1.905 32.055 30.300 -0.250 0.000 1.184 179 R HN 0.386 nan 8.270 nan 0.000 0.440 180 V N 5.993 125.721 119.914 -0.310 0.000 2.370 180 V HA 0.356 4.476 4.120 0.000 0.000 0.283 180 V C -0.543 175.284 176.094 -0.444 0.000 1.023 180 V CA -0.721 61.406 62.300 -0.288 0.000 0.857 180 V CB 1.029 32.762 31.823 -0.150 0.000 0.985 180 V HN 0.544 nan 8.190 nan 0.000 0.443 181 Y N 6.568 126.651 120.300 -0.361 0.000 2.319 181 Y HA 0.276 4.826 4.550 0.000 0.000 0.328 181 Y C -1.100 174.343 175.900 -0.761 0.000 1.133 181 Y CA -2.052 55.613 58.100 -0.724 0.000 1.265 181 Y CB 0.735 38.488 38.460 -1.178 0.000 1.218 181 Y HN 0.461 nan 8.280 nan 0.000 0.508 182 P HA -0.024 nan 4.420 nan 0.000 0.269 182 P C -1.120 176.096 177.300 -0.140 0.000 1.461 182 P CA 0.637 63.580 63.100 -0.262 0.000 0.809 182 P CB -0.659 30.994 31.700 -0.078 0.000 1.503 183 F N -2.829 117.103 119.950 -0.031 0.000 2.685 183 F HA 0.832 5.359 4.527 0.000 0.000 0.315 183 F C -0.110 175.691 175.800 0.002 0.000 1.126 183 F CA -1.527 56.459 58.000 -0.023 0.000 0.950 183 F CB 0.506 39.469 39.000 -0.062 0.000 1.360 183 F HN -0.125 nan 8.300 nan 0.000 0.469 184 G N -1.080 107.923 108.800 0.337 0.000 2.816 184 G HA2 0.539 4.500 3.960 0.000 0.000 0.288 184 G HA3 0.539 4.500 3.960 0.000 0.000 0.288 184 G C -2.694 172.464 174.900 0.429 0.000 1.334 184 G CA -0.824 44.432 45.100 0.259 0.000 0.978 184 G HN 0.586 nan 8.290 nan 0.000 0.493 185 W N 0.191 121.524 121.300 0.056 0.000 2.475 185 W HA 0.531 5.191 4.660 0.000 0.000 0.320 185 W C -0.796 175.782 176.519 0.099 0.000 1.022 185 W CA -1.070 56.324 57.345 0.081 0.000 1.240 185 W CB 1.705 31.170 29.460 0.010 0.000 1.328 185 W HN 0.298 nan 8.180 nan 0.000 0.439 186 L N 4.830 126.184 121.223 0.218 0.000 2.268 186 L HA 0.690 5.031 4.340 0.000 0.000 0.289 186 L C 0.469 177.488 176.870 0.248 0.000 1.064 186 L CA -0.049 54.858 54.840 0.112 0.000 0.824 186 L CB 0.006 41.978 42.059 -0.144 0.000 1.202 186 L HN 0.419 nan 8.230 nan 0.000 0.433 187 G N 5.223 114.152 108.800 0.215 0.000 2.395 187 G HA2 0.524 4.484 3.960 0.000 0.000 0.283 187 G HA3 0.524 4.484 3.960 0.000 0.000 0.283 187 G C -1.457 173.236 174.900 -0.346 0.000 1.178 187 G CA -0.508 44.582 45.100 -0.016 0.000 0.837 187 G HN 0.689 nan 8.290 nan 0.000 0.518 188 L N 2.071 122.941 121.223 -0.589 0.000 2.476 188 L HA 0.562 4.902 4.340 0.000 0.000 0.269 188 L C -1.433 175.169 176.870 -0.446 0.000 0.965 188 L CA -0.946 53.482 54.840 -0.687 0.000 0.845 188 L CB 1.936 43.119 42.059 -1.461 0.000 1.259 188 L HN 0.458 nan 8.230 nan 0.000 0.403 189 L N 5.094 126.140 121.223 -0.294 0.000 2.296 189 L HA 0.904 5.244 4.340 0.000 0.000 0.286 189 L C -0.376 176.447 176.870 -0.078 0.000 1.023 189 L CA 0.135 54.873 54.840 -0.170 0.000 0.812 189 L CB 1.433 43.413 42.059 -0.132 0.000 1.223 189 L HN 0.691 nan 8.230 nan 0.000 0.421 190 A N 2.985 125.821 122.820 0.026 0.000 2.386 190 A HA 0.562 4.883 4.320 0.000 0.000 0.308 190 A C -0.625 177.013 177.584 0.091 0.000 1.128 190 A CA -0.553 51.560 52.037 0.126 0.000 0.789 190 A CB 1.068 20.284 19.000 0.360 0.000 1.325 190 A HN 0.615 nan 8.150 nan 0.000 0.437 191 D N 1.512 121.962 120.400 0.084 0.000 3.179 191 D HA 0.284 4.924 4.640 0.000 0.000 0.267 191 D C -0.036 176.300 176.300 0.061 0.000 1.348 191 D CA 0.351 54.383 54.000 0.054 0.000 0.897 191 D CB -0.005 40.815 40.800 0.034 0.000 1.062 191 D HN 0.644 nan 8.370 nan 0.000 0.494 192 T N -2.011 112.597 114.554 0.090 0.000 2.924 192 T HA 0.642 4.992 4.350 0.000 0.000 0.291 192 T C -2.850 171.896 174.700 0.077 0.000 1.045 192 T CA -2.134 60.011 62.100 0.075 0.000 1.015 192 T CB 2.421 71.337 68.868 0.080 0.000 1.103 192 T HN -0.115 nan 8.240 nan 0.000 0.496 193 P HA 0.285 nan 4.420 nan 0.000 0.281 193 P C -2.472 174.880 177.300 0.086 0.000 1.252 193 P CA -1.494 61.640 63.100 0.055 0.000 0.778 193 P CB -0.145 31.575 31.700 0.034 0.000 0.895 194 P HA -0.104 nan 4.420 nan 0.000 0.267 194 P C 1.025 178.400 177.300 0.124 0.000 1.195 194 P CA 0.086 63.245 63.100 0.098 0.000 0.773 194 P CB 0.838 32.561 31.700 0.039 0.000 0.837 195 V N 0.823 120.848 119.914 0.185 0.000 3.217 195 V HA -0.012 4.109 4.120 0.000 0.000 0.264 195 V C 0.876 177.032 176.094 0.103 0.000 1.135 195 V CA 1.692 64.076 62.300 0.141 0.000 1.142 195 V CB -0.229 31.700 31.823 0.176 0.000 0.754 195 V HN 0.744 nan 8.190 nan 0.000 0.484 196 S N -1.769 113.992 115.700 0.101 0.000 2.537 196 S HA 0.336 4.807 4.470 0.000 0.000 0.270 196 S C 0.609 175.285 174.600 0.127 0.000 1.142 196 S CA -0.211 58.068 58.200 0.132 0.000 0.870 196 S CB 1.157 64.408 63.200 0.085 0.000 1.112 196 S HN 0.614 nan 8.310 nan 0.000 0.466 197 H N 1.966 121.019 119.070 -0.029 0.000 2.518 197 H HA 0.265 4.821 4.556 0.000 0.000 0.289 197 H C 0.094 175.317 175.328 -0.176 0.000 1.051 197 H CA 0.802 56.826 56.048 -0.040 0.000 1.280 197 H CB 0.013 29.761 29.762 -0.024 0.000 1.380 197 H HN 0.588 nan 8.280 nan 0.000 0.566 198 E N 0.078 119.901 120.200 -0.629 0.000 2.392 198 E HA 0.410 4.760 4.350 0.000 0.000 0.269 198 E C -0.894 175.519 176.600 -0.311 0.000 0.924 198 E CA -1.325 54.669 56.400 -0.677 0.000 0.784 198 E CB 2.174 31.419 29.700 -0.759 0.000 1.292 198 E HN -0.062 nan 8.360 nan 0.000 0.447 199 L N 1.735 122.831 121.223 -0.212 0.000 2.426 199 L HA 0.237 4.577 4.340 0.000 0.000 0.271 199 L C -0.263 176.554 176.870 -0.089 0.000 1.169 199 L CA 0.709 55.482 54.840 -0.112 0.000 0.836 199 L CB 0.008 42.042 42.059 -0.042 0.000 1.112 199 L HN 0.365 nan 8.230 nan 0.000 0.465 200 I N 3.035 123.527 120.570 -0.130 0.000 2.389 200 I HA 0.294 4.464 4.170 0.000 0.000 0.288 200 I C -1.004 174.998 176.117 -0.192 0.000 0.999 200 I CA -0.618 60.638 61.300 -0.073 0.000 1.129 200 I CB 1.055 39.026 38.000 -0.049 0.000 1.288 200 I HN 0.348 nan 8.210 nan 0.000 0.444 201 Y N 4.619 124.889 120.300 -0.050 0.000 2.341 201 Y HA 0.710 5.260 4.550 0.000 0.000 0.337 201 Y C 0.298 176.121 175.900 -0.128 0.000 1.014 201 Y CA -0.593 57.456 58.100 -0.084 0.000 1.111 201 Y CB 1.969 40.485 38.460 0.093 0.000 1.194 201 Y HN 0.602 nan 8.280 nan 0.000 0.462 202 A N 3.611 126.308 122.820 -0.205 0.000 2.374 202 A HA 0.458 4.778 4.320 0.000 0.000 0.305 202 A C -1.253 176.281 177.584 -0.084 0.000 1.053 202 A CA -0.861 51.114 52.037 -0.103 0.000 0.726 202 A CB 0.993 19.911 19.000 -0.136 0.000 1.229 202 A HN 0.664 nan 8.150 nan 0.000 0.431 203 N N 1.681 120.421 118.700 0.067 0.000 2.425 203 N HA 0.426 5.167 4.740 0.000 0.000 0.268 203 N C -1.126 174.455 175.510 0.118 0.000 0.991 203 N CA 0.069 53.169 53.050 0.083 0.000 0.931 203 N CB 0.812 39.346 38.487 0.078 0.000 1.130 203 N HN 0.873 nan 8.380 nan 0.000 0.493 204 H N 2.434 121.490 119.070 -0.023 0.000 2.961 204 H HA 0.429 4.985 4.556 0.000 0.000 0.371 204 H C -1.964 173.356 175.328 -0.013 0.000 1.190 204 H CA -1.499 54.536 56.048 -0.021 0.000 1.138 204 H CB 2.221 31.948 29.762 -0.059 0.000 1.816 204 H HN 0.309 nan 8.280 nan 0.000 0.551 205 P HA -0.102 nan 4.420 nan 0.000 0.220 205 P C 0.710 178.081 177.300 0.119 0.000 1.144 205 P CA 1.277 64.347 63.100 -0.050 0.000 0.800 205 P CB 0.229 31.834 31.700 -0.159 0.000 0.772 206 R N -1.659 119.038 120.500 0.330 0.000 2.161 206 R HA 0.341 4.681 4.340 0.000 0.000 0.213 206 R C 1.179 177.527 176.300 0.081 0.000 1.055 206 R CA 0.802 57.008 56.100 0.176 0.000 0.996 206 R CB -0.096 30.277 30.300 0.121 0.000 0.901 206 R HN 0.207 nan 8.270 nan 0.000 0.456 207 G N 0.033 108.876 108.800 0.072 0.000 2.369 207 G HA2 -0.023 3.937 3.960 0.000 0.000 0.293 207 G HA3 -0.023 3.937 3.960 0.000 0.000 0.293 207 G C -1.672 173.197 174.900 -0.052 0.000 1.301 207 G CA -1.004 44.089 45.100 -0.013 0.000 0.913 207 G HN 0.065 nan 8.290 nan 0.000 0.540 208 F N 1.368 121.127 119.950 -0.318 0.000 2.459 208 F HA 0.689 5.217 4.527 0.000 0.000 0.346 208 F C 0.533 176.106 175.800 -0.379 0.000 1.128 208 F CA 0.828 58.570 58.000 -0.430 0.000 1.268 208 F CB 1.041 39.525 39.000 -0.859 0.000 1.161 208 F HN 1.129 nan 8.300 nan 0.000 0.583 209 A N 5.213 127.287 122.820 -1.243 0.000 2.532 209 A HA 0.853 5.173 4.320 0.000 0.000 0.290 209 A C -2.158 174.542 177.584 -1.473 0.000 1.143 209 A CA -0.734 50.702 52.037 -1.003 0.000 0.728 209 A CB 1.679 20.352 19.000 -0.546 0.000 1.317 209 A HN 1.050 nan 8.150 nan 0.000 0.414 210 L N -0.436 120.317 121.223 -0.783 0.000 2.592 210 L HA 0.642 4.982 4.340 0.000 0.000 0.258 210 L C -1.723 175.017 176.870 -0.217 0.000 0.926 210 L CA -0.200 54.284 54.840 -0.594 0.000 0.885 210 L CB 1.445 43.196 42.059 -0.514 0.000 1.380 210 L HN 0.692 nan 8.230 nan 0.000 0.415 211 C N 3.118 122.301 119.300 -0.194 0.000 2.301 211 C HA 0.794 5.254 4.460 0.000 0.000 0.313 211 C C 0.653 175.510 174.990 -0.221 0.000 1.121 211 C CA -0.418 58.548 59.018 -0.088 0.000 1.507 211 C CB -0.149 27.649 27.740 0.097 0.000 1.975 211 C HN 0.850 nan 8.230 nan 0.000 0.425 212 S N 1.823 117.331 115.700 -0.319 0.000 2.767 212 S HA 0.782 5.252 4.470 0.000 0.000 0.300 212 S C -0.807 173.645 174.600 -0.248 0.000 1.123 212 S CA -0.386 57.702 58.200 -0.188 0.000 0.992 212 S CB 1.194 64.367 63.200 -0.044 0.000 1.138 212 S HN 0.866 nan 8.310 nan 0.000 0.550 213 Q N 0.147 119.896 119.800 -0.085 0.000 2.511 213 Q HA 0.598 4.938 4.340 0.000 0.000 0.289 213 Q C -0.725 175.275 176.000 -0.002 0.000 1.021 213 Q CA -1.090 54.679 55.803 -0.055 0.000 0.785 213 Q CB 1.124 29.875 28.738 0.022 0.000 1.472 213 Q HN 0.406 nan 8.270 nan 0.000 0.411 214 R N -0.126 120.374 120.500 -0.001 0.000 2.369 214 R HA 0.332 4.672 4.340 0.000 0.000 0.210 214 R C 0.030 176.361 176.300 0.051 0.000 0.881 214 R CA 1.090 57.201 56.100 0.017 0.000 1.031 214 R CB 1.125 31.417 30.300 -0.013 0.000 1.184 214 R HN 0.932 nan 8.270 nan 0.000 0.581 215 S N -2.617 113.111 115.700 0.048 0.000 2.671 215 S HA 0.393 4.863 4.470 0.000 0.000 0.270 215 S C 0.477 175.110 174.600 0.056 0.000 1.166 215 S CA -0.201 58.035 58.200 0.061 0.000 0.868 215 S CB 0.591 63.826 63.200 0.060 0.000 1.190 215 S HN -0.051 nan 8.310 nan 0.000 0.494 216 A N 0.802 123.656 122.820 0.056 0.000 2.015 216 A HA 0.198 4.518 4.320 0.000 0.000 0.219 216 A C 1.645 179.255 177.584 0.044 0.000 1.163 216 A CA 1.904 53.973 52.037 0.054 0.000 0.646 216 A CB -1.144 17.886 19.000 0.049 0.000 0.806 216 A HN 1.625 nan 8.150 nan 0.000 0.448 217 T N -3.419 111.158 114.554 0.038 0.000 3.296 217 T HA 0.508 4.858 4.350 0.000 0.000 0.285 217 T C 0.008 174.728 174.700 0.033 0.000 1.014 217 T CA -0.426 61.694 62.100 0.034 0.000 0.920 217 T CB -0.214 68.670 68.868 0.027 0.000 1.143 217 T HN 0.377 nan 8.240 nan 0.000 0.522 218 R N 0.482 121.001 120.500 0.030 0.000 2.515 218 R HA 0.586 4.926 4.340 0.000 0.000 0.278 218 R C -1.633 174.662 176.300 -0.008 0.000 1.107 218 R CA -0.226 55.885 56.100 0.019 0.000 0.945 218 R CB 1.693 31.998 30.300 0.009 0.000 1.219 218 R HN 0.192 nan 8.270 nan 0.000 0.434 219 S N 2.226 117.915 115.700 -0.019 0.000 2.607 219 S HA 0.619 5.089 4.470 0.000 0.000 0.303 219 S C -1.251 173.200 174.600 -0.249 0.000 1.086 219 S CA -0.823 57.287 58.200 -0.149 0.000 0.995 219 S CB 1.818 64.960 63.200 -0.097 0.000 1.084 219 S HN 0.557 nan 8.310 nan 0.000 0.507 220 R N 1.426 121.645 120.500 -0.469 0.000 2.473 220 R HA 0.492 4.832 4.340 0.000 0.000 0.303 220 R C -2.344 173.537 176.300 -0.698 0.000 1.002 220 R CA -0.381 55.438 56.100 -0.468 0.000 0.884 220 R CB 0.010 30.131 30.300 -0.298 0.000 1.173 220 R HN 0.637 nan 8.270 nan 0.000 0.464 221 Y N 3.696 123.772 120.300 -0.374 0.000 2.409 221 Y HA 0.535 5.085 4.550 0.000 0.000 0.339 221 Y C -0.717 174.940 175.900 -0.405 0.000 1.033 221 Y CA -0.537 57.402 58.100 -0.268 0.000 1.094 221 Y CB 1.738 40.205 38.460 0.011 0.000 1.210 221 Y HN 0.432 nan 8.280 nan 0.000 0.456 222 Y N 0.854 121.198 120.300 0.073 0.000 2.512 222 Y HA 0.671 5.221 4.550 0.000 0.000 0.348 222 Y C -0.418 175.332 175.900 -0.249 0.000 0.990 222 Y CA -1.386 56.662 58.100 -0.088 0.000 1.033 222 Y CB 2.011 40.197 38.460 -0.456 0.000 1.259 222 Y HN 0.417 nan 8.280 nan 0.000 0.461 223 V N -0.503 119.367 119.914 -0.074 0.000 3.040 223 V HA 0.572 4.692 4.120 0.000 0.000 0.312 223 V C -1.064 174.918 176.094 -0.188 0.000 1.115 223 V CA -1.131 60.999 62.300 -0.282 0.000 0.998 223 V CB 2.007 33.535 31.823 -0.491 0.000 1.042 223 V HN 0.808 nan 8.190 nan 0.000 0.433 224 Q N 1.646 121.358 119.800 -0.148 0.000 2.296 224 Q HA 0.651 4.991 4.340 0.000 0.000 0.257 224 Q C -0.864 175.098 176.000 -0.063 0.000 0.942 224 Q CA -0.436 55.354 55.803 -0.023 0.000 0.939 224 Q CB 1.655 30.377 28.738 -0.026 0.000 1.198 224 Q HN 1.227 nan 8.270 nan 0.000 0.429 225 V N 1.684 121.589 119.914 -0.015 0.000 2.876 225 V HA 0.687 4.807 4.120 0.000 0.000 0.312 225 V C -2.789 173.362 176.094 0.094 0.000 1.085 225 V CA -2.662 59.614 62.300 -0.041 0.000 0.945 225 V CB 1.565 33.209 31.823 -0.297 0.000 1.017 225 V HN 0.682 nan 8.190 nan 0.000 0.428 226 P HA 0.313 nan 4.420 nan 0.000 0.270 226 P C 0.957 178.329 177.300 0.121 0.000 1.223 226 P CA -0.137 63.051 63.100 0.147 0.000 0.785 226 P CB 0.573 32.360 31.700 0.146 0.000 0.923 227 L N 0.774 122.057 121.223 0.101 0.000 2.362 227 L HA -0.121 4.219 4.340 0.000 0.000 0.219 227 L C 1.763 178.679 176.870 0.075 0.000 1.134 227 L CA 1.586 56.469 54.840 0.072 0.000 0.807 227 L CB -1.084 40.998 42.059 0.039 0.000 0.927 227 L HN 0.493 nan 8.230 nan 0.000 0.447 228 T N -4.286 110.322 114.554 0.090 0.000 3.129 228 T HA 0.076 4.426 4.350 0.000 0.000 0.251 228 T C 0.732 175.503 174.700 0.120 0.000 1.117 228 T CA -0.144 62.010 62.100 0.091 0.000 1.034 228 T CB -0.059 68.860 68.868 0.084 0.000 0.968 228 T HN 0.103 nan 8.240 nan 0.000 0.526 229 E N 2.796 123.086 120.200 0.151 0.000 2.289 229 E HA 0.245 4.595 4.350 0.000 0.000 0.278 229 E C -0.170 176.547 176.600 0.195 0.000 1.032 229 E CA -0.147 56.389 56.400 0.228 0.000 0.854 229 E CB 1.088 30.970 29.700 0.305 0.000 1.046 229 E HN 0.663 nan 8.360 nan 0.000 0.409 230 K N 0.365 120.904 120.400 0.233 0.000 2.164 230 K HA 0.294 4.614 4.320 0.000 0.000 0.258 230 K C 0.753 177.510 176.600 0.263 0.000 0.951 230 K CA -0.734 55.664 56.287 0.185 0.000 0.844 230 K CB 1.812 34.390 32.500 0.131 0.000 1.099 230 K HN 0.149 nan 8.250 nan 0.000 0.435 231 V N 2.108 122.130 119.914 0.180 0.000 2.453 231 V HA -0.269 3.851 4.120 0.000 0.000 0.252 231 V C 1.970 178.192 176.094 0.214 0.000 1.068 231 V CA 2.289 64.701 62.300 0.188 0.000 1.070 231 V CB -0.611 31.267 31.823 0.092 0.000 0.664 231 V HN 0.987 nan 8.190 nan 0.000 0.461 232 E N -0.854 119.437 120.200 0.151 0.000 2.204 232 E HA -0.228 4.122 4.350 0.000 0.000 0.194 232 E C 1.591 178.247 176.600 0.093 0.000 0.989 232 E CA 1.377 57.840 56.400 0.105 0.000 0.824 232 E CB -0.613 29.126 29.700 0.065 0.000 0.756 232 E HN 0.614 nan 8.360 nan 0.000 0.477 233 D N 0.146 120.617 120.400 0.118 0.000 2.312 233 D HA -0.071 4.569 4.640 0.000 0.000 0.211 233 D C -0.257 175.928 176.300 -0.190 0.000 0.964 233 D CA 0.534 54.512 54.000 -0.035 0.000 0.877 233 D CB -0.222 40.547 40.800 -0.051 0.000 0.924 233 D HN 0.255 nan 8.370 nan 0.000 0.515 234 W N 2.313 123.633 121.300 0.032 0.000 2.289 234 W HA 0.261 4.922 4.660 0.000 0.000 0.342 234 W C 0.666 177.201 176.519 0.027 0.000 0.958 234 W CA -0.640 56.732 57.345 0.045 0.000 1.492 234 W CB 0.216 29.723 29.460 0.079 0.000 1.336 234 W HN -0.249 nan 8.180 nan 0.000 0.371 235 S N 0.043 115.807 115.700 0.106 0.000 2.634 235 S HA 0.133 4.603 4.470 0.000 0.000 0.261 235 S C 0.938 175.602 174.600 0.107 0.000 1.271 235 S CA -0.298 57.949 58.200 0.078 0.000 0.985 235 S CB 1.322 64.540 63.200 0.031 0.000 0.968 235 S HN 0.389 nan 8.310 nan 0.000 0.568 236 D N 0.597 121.040 120.400 0.071 0.000 2.097 236 D HA -0.064 4.577 4.640 0.000 0.000 0.195 236 D C 1.916 178.329 176.300 0.188 0.000 0.989 236 D CA 1.446 55.481 54.000 0.058 0.000 0.827 236 D CB -0.407 40.467 40.800 0.122 0.000 0.966 236 D HN 0.727 nan 8.370 nan 0.000 0.456 237 E N 0.303 120.624 120.200 0.202 0.000 2.035 237 E HA -0.254 4.096 4.350 0.000 0.000 0.204 237 E C 2.174 178.889 176.600 0.192 0.000 1.025 237 E CA 1.052 57.578 56.400 0.209 0.000 0.835 237 E CB -0.086 29.676 29.700 0.103 0.000 0.764 237 E HN 0.129 nan 8.360 nan 0.000 0.457 238 R N -0.173 120.392 120.500 0.107 0.000 2.152 238 R HA -0.149 4.191 4.340 0.000 0.000 0.232 238 R C 2.259 178.646 176.300 0.145 0.000 1.117 238 R CA 0.919 57.050 56.100 0.051 0.000 0.981 238 R CB -0.235 30.001 30.300 -0.106 0.000 0.870 238 R HN 0.156 nan 8.270 nan 0.000 0.451 239 F N -0.268 119.729 119.950 0.078 0.000 2.113 239 F HA -0.144 4.383 4.527 0.000 0.000 0.297 239 F C 1.516 177.283 175.800 -0.056 0.000 1.103 239 F CA 1.572 59.583 58.000 0.018 0.000 1.248 239 F CB -0.439 38.408 39.000 -0.256 0.000 0.999 239 F HN 0.023 nan 8.300 nan 0.000 0.475 240 W N 0.341 121.755 121.300 0.189 0.000 2.363 240 W HA -0.198 4.463 4.660 0.000 0.000 0.296 240 W C 2.529 178.991 176.519 -0.095 0.000 1.212 240 W CA 1.334 58.693 57.345 0.024 0.000 1.260 240 W CB -0.928 28.553 29.460 0.035 0.000 1.131 240 W HN -0.123 nan 8.180 nan 0.000 0.530 241 T N 0.001 114.663 114.554 0.180 0.000 2.708 241 T HA -0.263 4.087 4.350 0.000 0.000 0.266 241 T C 1.430 176.113 174.700 -0.029 0.000 1.037 241 T CA 1.825 63.957 62.100 0.053 0.000 1.146 241 T CB -0.362 68.528 68.868 0.036 0.000 0.865 241 T HN 0.026 nan 8.240 nan 0.000 0.435 242 E N 0.922 121.084 120.200 -0.062 0.000 2.051 242 E HA -0.082 4.268 4.350 0.000 0.000 0.192 242 E C 2.016 178.471 176.600 -0.242 0.000 0.991 242 E CA 0.765 57.092 56.400 -0.122 0.000 0.799 242 E CB -0.647 29.030 29.700 -0.037 0.000 0.748 242 E HN 0.301 nan 8.360 nan 0.000 0.449 243 L N 1.114 122.126 121.223 -0.352 0.000 1.989 243 L HA -0.202 4.138 4.340 0.000 0.000 0.211 243 L C 1.982 178.719 176.870 -0.223 0.000 1.071 243 L CA 2.106 56.734 54.840 -0.354 0.000 0.749 243 L CB -0.503 41.343 42.059 -0.355 0.000 0.890 243 L HN 0.042 nan 8.230 nan 0.000 0.431 244 K N -0.593 119.727 120.400 -0.134 0.000 2.074 244 K HA -0.190 4.130 4.320 0.000 0.000 0.209 244 K C 2.051 178.563 176.600 -0.147 0.000 1.048 244 K CA 1.480 57.699 56.287 -0.113 0.000 0.926 244 K CB -0.475 31.985 32.500 -0.067 0.000 0.713 244 K HN 0.534 nan 8.250 nan 0.000 0.444 245 A N 1.388 124.106 122.820 -0.170 0.000 1.933 245 A HA -0.146 4.174 4.320 0.000 0.000 0.218 245 A C 1.874 179.203 177.584 -0.426 0.000 1.175 245 A CA 1.230 53.141 52.037 -0.211 0.000 0.628 245 A CB -0.264 18.635 19.000 -0.168 0.000 0.814 245 A HN 0.223 nan 8.150 nan 0.000 0.444 246 R N -1.193 119.031 120.500 -0.461 0.000 2.310 246 R HA 0.330 4.671 4.340 0.000 0.000 0.202 246 R C -0.220 175.864 176.300 -0.360 0.000 0.933 246 R CA -0.063 55.652 56.100 -0.641 0.000 1.054 246 R CB -0.102 29.927 30.300 -0.452 0.000 0.985 246 R HN 0.398 nan 8.270 nan 0.000 0.489 247 L N 0.313 121.397 121.223 -0.231 0.000 2.304 247 L HA 0.464 4.804 4.340 0.000 0.000 0.268 247 L C -2.199 174.634 176.870 -0.061 0.000 1.010 247 L CA -2.607 52.160 54.840 -0.121 0.000 0.813 247 L CB 1.042 43.035 42.059 -0.110 0.000 1.315 247 L HN -0.277 nan 8.230 nan 0.000 0.445 248 P HA 0.040 nan 4.420 nan 0.000 0.268 248 P C -0.030 177.254 177.300 -0.027 0.000 1.205 248 P CA 0.024 63.114 63.100 -0.017 0.000 0.771 248 P CB 0.904 32.595 31.700 -0.015 0.000 0.858 249 A N 4.086 126.894 122.820 -0.022 0.000 1.892 249 A HA -0.239 4.081 4.320 0.000 0.000 0.218 249 A C 1.850 179.417 177.584 -0.029 0.000 1.188 249 A CA 1.814 53.835 52.037 -0.026 0.000 0.631 249 A CB -1.035 17.952 19.000 -0.021 0.000 0.822 249 A HN 0.694 nan 8.150 nan 0.000 0.447 250 E N 0.157 120.343 120.200 -0.024 0.000 2.265 250 E HA -0.115 4.235 4.350 0.000 0.000 0.196 250 E C 1.742 178.330 176.600 -0.020 0.000 0.996 250 E CA 1.648 58.035 56.400 -0.021 0.000 0.832 250 E CB -0.699 28.990 29.700 -0.017 0.000 0.756 250 E HN 0.418 nan 8.360 nan 0.000 0.491 251 V N 1.243 121.145 119.914 -0.020 0.000 2.825 251 V HA 0.074 4.194 4.120 0.000 0.000 0.246 251 V C 2.541 178.616 176.094 -0.032 0.000 1.068 251 V CA 1.126 63.416 62.300 -0.016 0.000 1.088 251 V CB -0.270 31.547 31.823 -0.009 0.000 0.733 251 V HN 0.369 nan 8.190 nan 0.000 0.468 252 A N 1.546 124.338 122.820 -0.046 0.000 1.968 252 A HA -0.176 4.144 4.320 0.000 0.000 0.217 252 A C 2.055 179.598 177.584 -0.069 0.000 1.169 252 A CA 1.641 53.639 52.037 -0.065 0.000 0.638 252 A CB -0.327 18.632 19.000 -0.068 0.000 0.812 252 A HN 0.734 nan 8.150 nan 0.000 0.446 253 E N 0.275 120.442 120.200 -0.054 0.000 2.427 253 E HA -0.057 4.293 4.350 0.000 0.000 0.196 253 E C 1.453 178.019 176.600 -0.057 0.000 1.028 253 E CA 1.270 57.637 56.400 -0.055 0.000 0.864 253 E CB -0.144 29.530 29.700 -0.043 0.000 0.813 253 E HN 0.595 nan 8.360 nan 0.000 0.514 254 K N -0.026 120.344 120.400 -0.050 0.000 2.308 254 K HA 0.165 4.485 4.320 0.000 0.000 0.197 254 K C 0.127 176.692 176.600 -0.058 0.000 1.049 254 K CA -0.374 55.888 56.287 -0.043 0.000 0.991 254 K CB 0.156 32.644 32.500 -0.021 0.000 0.836 254 K HN 0.069 nan 8.250 nan 0.000 0.500 255 L N 2.237 123.413 121.223 -0.079 0.000 2.601 255 L HA -0.061 4.279 4.340 0.000 0.000 0.277 255 L C -0.572 176.181 176.870 -0.195 0.000 1.219 255 L CA 0.674 55.438 54.840 -0.126 0.000 0.915 255 L CB 0.503 42.456 42.059 -0.177 0.000 1.160 255 L HN -0.190 nan 8.230 nan 0.000 0.494 256 V N 5.602 125.400 119.914 -0.194 0.000 2.328 256 V HA 0.344 4.464 4.120 0.000 0.000 0.278 256 V C 0.587 176.418 176.094 -0.439 0.000 1.021 256 V CA -0.230 61.930 62.300 -0.234 0.000 0.838 256 V CB 1.024 32.777 31.823 -0.116 0.000 0.999 256 V HN 0.994 nan 8.190 nan 0.000 0.447 257 T N 2.127 116.281 114.554 -0.667 0.000 2.770 257 T HA 0.847 5.198 4.350 0.000 0.000 0.281 257 T C 0.291 174.631 174.700 -0.601 0.000 0.981 257 T CA -0.008 61.343 62.100 -1.249 0.000 0.955 257 T CB 1.782 69.710 68.868 -1.566 0.000 1.060 257 T HN 1.280 nan 8.240 nan 0.000 0.531 258 G N -0.197 108.385 108.800 -0.363 0.000 2.358 258 G HA2 0.461 4.421 3.960 0.000 0.000 0.301 258 G HA3 0.461 4.421 3.960 0.000 0.000 0.301 258 G C -3.440 171.668 174.900 0.348 0.000 1.539 258 G CA -1.206 43.925 45.100 0.050 0.000 0.893 258 G HN 0.687 nan 8.290 nan 0.000 0.636 259 P HA 0.220 nan 4.420 nan 0.000 0.266 259 P C 0.476 177.857 177.300 0.134 0.000 1.186 259 P CA 0.244 63.444 63.100 0.166 0.000 0.767 259 P CB 0.572 32.324 31.700 0.087 0.000 0.820 260 S N 2.163 117.894 115.700 0.051 0.000 2.562 260 S HA 0.274 4.744 4.470 0.000 0.000 0.275 260 S C 0.869 175.448 174.600 -0.034 0.000 1.281 260 S CA -0.566 57.609 58.200 -0.040 0.000 1.045 260 S CB 0.420 63.529 63.200 -0.153 0.000 0.962 260 S HN 0.296 nan 8.310 nan 0.000 0.503 261 L N 0.212 121.406 121.223 -0.049 0.000 2.357 261 L HA 0.448 4.788 4.340 0.000 0.000 0.211 261 L C 1.167 177.998 176.870 -0.065 0.000 1.075 261 L CA 0.390 55.204 54.840 -0.043 0.000 0.830 261 L CB -0.051 41.986 42.059 -0.037 0.000 0.996 261 L HN 0.713 nan 8.230 nan 0.000 0.467 262 E N 0.692 120.835 120.200 -0.095 0.000 2.366 262 E HA 0.395 4.745 4.350 0.000 0.000 0.278 262 E C -1.623 174.886 176.600 -0.151 0.000 0.923 262 E CA -0.465 55.873 56.400 -0.103 0.000 0.761 262 E CB 3.066 32.711 29.700 -0.092 0.000 1.231 262 E HN -0.124 nan 8.360 nan 0.000 0.443 263 K N 1.403 121.727 120.400 -0.126 0.000 2.550 263 K HA 0.467 4.787 4.320 0.000 0.000 0.252 263 K C -1.825 174.733 176.600 -0.070 0.000 0.943 263 K CA -0.393 55.804 56.287 -0.151 0.000 0.806 263 K CB 1.559 33.970 32.500 -0.148 0.000 1.289 263 K HN 0.693 nan 8.250 nan 0.000 0.435 264 S N 1.966 117.639 115.700 -0.044 0.000 2.633 264 S HA 0.461 4.931 4.470 0.000 0.000 0.271 264 S C -1.141 173.491 174.600 0.052 0.000 1.112 264 S CA -0.979 57.227 58.200 0.011 0.000 0.828 264 S CB 0.619 63.830 63.200 0.019 0.000 1.086 264 S HN 0.448 nan 8.310 nan 0.000 0.461 265 I N 1.560 122.166 120.570 0.061 0.000 2.328 265 I HA 0.593 4.763 4.170 0.000 0.000 0.287 265 I C 0.285 176.459 176.117 0.095 0.000 1.012 265 I CA -0.663 60.687 61.300 0.085 0.000 1.195 265 I CB 1.396 39.425 38.000 0.048 0.000 1.350 265 I HN 0.906 nan 8.210 nan 0.000 0.464 266 A N 9.588 132.494 122.820 0.144 0.000 2.269 266 A HA 0.605 4.925 4.320 0.000 0.000 0.302 266 A C -2.445 175.145 177.584 0.009 0.000 1.266 266 A CA -1.434 50.641 52.037 0.063 0.000 0.894 266 A CB -0.048 18.985 19.000 0.054 0.000 1.147 266 A HN 0.385 nan 8.150 nan 0.000 0.537 267 P HA 0.339 nan 4.420 nan 0.000 0.286 267 P C -0.850 176.359 177.300 -0.153 0.000 1.269 267 P CA -0.306 62.757 63.100 -0.063 0.000 0.787 267 P CB 1.141 32.808 31.700 -0.056 0.000 0.920 268 L N 4.195 125.318 121.223 -0.168 0.000 2.395 268 L HA 0.522 4.862 4.340 0.000 0.000 0.269 268 L C 1.122 177.945 176.870 -0.078 0.000 1.133 268 L CA 0.344 55.056 54.840 -0.213 0.000 0.812 268 L CB 0.019 41.898 42.059 -0.301 0.000 1.125 268 L HN 0.531 nan 8.230 nan 0.000 0.452 269 R N 0.440 120.914 120.500 -0.044 0.000 2.690 269 R HA 0.652 4.992 4.340 0.000 0.000 0.269 269 R C -1.638 174.697 176.300 0.059 0.000 1.037 269 R CA -0.454 55.632 56.100 -0.025 0.000 0.877 269 R CB 1.692 31.872 30.300 -0.201 0.000 1.255 269 R HN 0.594 nan 8.270 nan 0.000 0.467 270 S N 2.027 117.780 115.700 0.089 0.000 2.532 270 S HA 0.726 5.196 4.470 0.000 0.000 0.299 270 S C -1.810 172.904 174.600 0.190 0.000 1.105 270 S CA -0.443 57.841 58.200 0.140 0.000 1.018 270 S CB 1.132 64.444 63.200 0.186 0.000 1.021 270 S HN 0.422 nan 8.310 nan 0.000 0.483 271 F N 2.910 122.853 119.950 -0.013 0.000 2.635 271 F HA 0.661 5.188 4.527 0.000 0.000 0.314 271 F C -1.760 174.048 175.800 0.014 0.000 1.119 271 F CA -0.399 57.629 58.000 0.047 0.000 1.000 271 F CB 1.083 40.132 39.000 0.082 0.000 1.278 271 F HN 0.362 nan 8.300 nan 0.000 0.446 272 V N 6.101 125.796 119.914 -0.365 0.000 2.851 272 V HA 0.605 4.725 4.120 0.000 0.000 0.307 272 V C -1.386 174.537 176.094 -0.286 0.000 1.129 272 V CA -0.904 61.211 62.300 -0.308 0.000 0.932 272 V CB 1.846 33.258 31.823 -0.685 0.000 1.024 272 V HN 0.681 nan 8.190 nan 0.000 0.426 273 V N 3.607 123.450 119.914 -0.119 0.000 2.628 273 V HA 0.683 4.803 4.120 0.000 0.000 0.306 273 V C -0.676 175.486 176.094 0.114 0.000 1.045 273 V CA -0.119 62.165 62.300 -0.026 0.000 0.905 273 V CB 2.119 33.961 31.823 0.033 0.000 0.997 273 V HN 1.019 nan 8.190 nan 0.000 0.436 274 E N 7.267 127.576 120.200 0.182 0.000 2.260 274 E HA 0.459 4.809 4.350 0.000 0.000 0.266 274 E C -2.628 174.051 176.600 0.133 0.000 0.887 274 E CA -1.602 54.919 56.400 0.201 0.000 0.777 274 E CB 2.986 32.901 29.700 0.359 0.000 1.205 274 E HN 0.548 nan 8.360 nan 0.000 0.414 275 P HA 0.206 nan 4.420 nan 0.000 0.323 275 P C 0.023 177.398 177.300 0.125 0.000 1.309 275 P CA -0.303 62.870 63.100 0.121 0.000 0.739 275 P CB 1.021 32.794 31.700 0.121 0.000 1.454 276 M N -1.392 118.305 119.600 0.162 0.000 2.484 276 M HA 0.145 4.626 4.480 0.000 0.000 0.307 276 M C 0.422 176.896 176.300 0.291 0.000 1.149 276 M CA 0.244 55.675 55.300 0.217 0.000 0.972 276 M CB 0.092 32.830 32.600 0.230 0.000 1.400 276 M HN 0.307 nan 8.290 nan 0.000 0.508 277 Q N -1.349 118.576 119.800 0.208 0.000 2.590 277 Q HA 0.523 4.863 4.340 0.000 0.000 0.295 277 Q C -1.247 174.797 176.000 0.074 0.000 0.973 277 Q CA -1.073 54.790 55.803 0.100 0.000 0.768 277 Q CB 1.964 30.784 28.738 0.137 0.000 1.479 277 Q HN 0.199 nan 8.270 nan 0.000 0.419 278 H N -1.013 117.946 119.070 -0.186 0.000 3.287 278 H HA 0.420 4.976 4.556 0.000 0.000 0.330 278 H C 0.323 175.527 175.328 -0.207 0.000 1.064 278 H CA 0.983 56.946 56.048 -0.142 0.000 1.544 278 H CB 0.995 30.697 29.762 -0.100 0.000 1.918 278 H HN 1.052 nan 8.280 nan 0.000 0.477 279 G N 4.188 112.725 108.800 -0.438 0.000 2.815 279 G HA2 -0.401 3.559 3.960 0.000 0.000 0.326 279 G HA3 -0.401 3.559 3.960 0.000 0.000 0.326 279 G C 0.892 175.591 174.900 -0.334 0.000 1.191 279 G CA 0.703 45.585 45.100 -0.364 0.000 0.965 279 G HN 0.622 nan 8.290 nan 0.000 0.564 280 R N -0.265 120.065 120.500 -0.283 0.000 2.546 280 R HA 0.485 4.825 4.340 0.000 0.000 0.320 280 R C -0.007 176.090 176.300 -0.339 0.000 1.021 280 R CA -0.218 55.759 56.100 -0.205 0.000 1.088 280 R CB 0.381 30.703 30.300 0.036 0.000 1.278 280 R HN 0.387 nan 8.270 nan 0.000 0.557 281 L N 0.582 121.510 121.223 -0.491 0.000 2.305 281 L HA 0.533 4.874 4.340 0.000 0.000 0.284 281 L C -1.420 175.144 176.870 -0.510 0.000 1.013 281 L CA -0.431 54.222 54.840 -0.312 0.000 0.819 281 L CB 0.666 42.655 42.059 -0.117 0.000 1.227 281 L HN -0.134 nan 8.230 nan 0.000 0.417 282 F N 5.220 125.137 119.950 -0.056 0.000 2.507 282 F HA 0.596 5.123 4.527 0.000 0.000 0.325 282 F C -0.360 175.410 175.800 -0.050 0.000 1.116 282 F CA -0.720 57.201 58.000 -0.131 0.000 0.930 282 F CB 1.555 40.266 39.000 -0.482 0.000 1.146 282 F HN 0.257 nan 8.300 nan 0.000 0.447 283 L N 3.008 124.370 121.223 0.232 0.000 2.343 283 L HA 0.913 5.253 4.340 0.000 0.000 0.275 283 L C -0.110 176.898 176.870 0.230 0.000 1.056 283 L CA -0.817 54.122 54.840 0.164 0.000 0.804 283 L CB 1.464 43.590 42.059 0.112 0.000 1.203 283 L HN 0.784 nan 8.230 nan 0.000 0.440 284 A N 1.154 124.044 122.820 0.117 0.000 2.574 284 A HA 0.824 5.144 4.320 0.000 0.000 0.297 284 A C -0.071 177.514 177.584 0.003 0.000 1.062 284 A CA 0.092 52.200 52.037 0.119 0.000 0.686 284 A CB 1.420 20.511 19.000 0.150 0.000 1.285 284 A HN 1.085 nan 8.150 nan 0.000 0.403 285 G N 1.101 109.885 108.800 -0.027 0.000 2.542 285 G HA2 -0.153 3.807 3.960 0.000 0.000 0.235 285 G HA3 -0.153 3.807 3.960 0.000 0.000 0.235 285 G C 0.152 174.919 174.900 -0.223 0.000 1.286 285 G CA 0.522 45.603 45.100 -0.033 0.000 0.904 285 G HN 0.844 nan 8.290 nan 0.000 0.577 286 D N 0.876 121.238 120.400 -0.062 0.000 2.384 286 D HA 0.176 4.816 4.640 0.000 0.000 0.222 286 D C 2.479 178.768 176.300 -0.018 0.000 0.976 286 D CA 1.499 55.486 54.000 -0.022 0.000 0.915 286 D CB -0.483 40.345 40.800 0.047 0.000 0.896 286 D HN 0.858 nan 8.370 nan 0.000 0.523 287 A N 0.210 122.989 122.820 -0.069 0.000 2.119 287 A HA 0.155 4.475 4.320 0.000 0.000 0.217 287 A C 2.070 179.640 177.584 -0.023 0.000 1.153 287 A CA 1.562 53.568 52.037 -0.052 0.000 0.692 287 A CB 0.079 19.055 19.000 -0.040 0.000 0.799 287 A HN 0.235 nan 8.150 nan 0.000 0.458 288 A N -1.276 121.469 122.820 -0.125 0.000 2.074 288 A HA 0.488 4.808 4.320 0.000 0.000 0.200 288 A C 0.518 178.148 177.584 0.076 0.000 1.335 288 A CA 0.805 52.808 52.037 -0.056 0.000 0.922 288 A CB 0.168 19.076 19.000 -0.154 0.000 0.972 288 A HN 0.765 nan 8.150 nan 0.000 0.475 289 H N -1.994 117.219 119.070 0.240 0.000 3.046 289 H HA 0.729 5.285 4.556 0.000 0.000 0.363 289 H C -1.418 173.994 175.328 0.140 0.000 1.203 289 H CA -1.390 54.797 56.048 0.233 0.000 1.169 289 H CB 0.492 30.250 29.762 -0.007 0.000 1.851 289 H HN -0.043 nan 8.280 nan 0.000 0.546 290 I N 2.371 123.121 120.570 0.300 0.000 2.545 290 I HA 0.525 4.695 4.170 0.000 0.000 0.292 290 I C -0.289 175.851 176.117 0.038 0.000 1.040 290 I CA -1.042 60.301 61.300 0.071 0.000 1.068 290 I CB 1.850 39.751 38.000 -0.165 0.000 1.251 290 I HN 0.701 nan 8.210 nan 0.000 0.424 291 V N 3.315 123.214 119.914 -0.025 0.000 2.789 291 V HA 0.646 4.766 4.120 0.000 0.000 0.311 291 V C -2.638 173.385 176.094 -0.119 0.000 1.073 291 V CA -2.100 60.176 62.300 -0.039 0.000 0.921 291 V CB 1.802 33.598 31.823 -0.046 0.000 1.009 291 V HN 0.570 nan 8.190 nan 0.000 0.426 292 P HA 0.201 nan 4.420 nan 0.000 0.267 292 P C -1.983 175.082 177.300 -0.393 0.000 1.205 292 P CA -1.026 61.874 63.100 -0.334 0.000 0.765 292 P CB 0.656 32.109 31.700 -0.411 0.000 0.828 293 P HA -0.212 nan 4.420 nan 0.000 0.219 293 P C 1.207 178.339 177.300 -0.280 0.000 1.144 293 P CA 1.539 64.280 63.100 -0.599 0.000 0.806 293 P CB -0.620 30.398 31.700 -1.138 0.000 0.771 294 T N -0.181 114.221 114.554 -0.254 0.000 2.649 294 T HA -0.186 4.164 4.350 0.000 0.000 0.268 294 T C 2.114 176.914 174.700 0.168 0.000 1.036 294 T CA 2.052 64.262 62.100 0.183 0.000 1.157 294 T CB -1.286 67.559 68.868 -0.038 0.000 0.861 294 T HN 0.296 nan 8.240 nan 0.000 0.445 295 G N 0.294 109.084 108.800 -0.017 0.000 2.712 295 G HA2 0.347 4.307 3.960 0.000 0.000 0.212 295 G HA3 0.347 4.307 3.960 0.000 0.000 0.212 295 G C 0.740 175.676 174.900 0.060 0.000 1.142 295 G CA 0.319 45.412 45.100 -0.013 0.000 0.789 295 G HN 0.993 nan 8.290 nan 0.000 0.535 296 A N -1.004 121.857 122.820 0.068 0.000 2.734 296 A HA -0.150 4.170 4.320 0.000 0.000 0.296 296 A C 1.126 178.704 177.584 -0.010 0.000 1.474 296 A CA 1.756 53.820 52.037 0.044 0.000 0.735 296 A CB -1.861 17.169 19.000 0.051 0.000 1.062 296 A HN 0.422 nan 8.150 nan 0.000 0.463 297 K N -1.072 119.325 120.400 -0.005 0.000 2.435 297 K HA 0.313 4.633 4.320 0.000 0.000 0.199 297 K C 2.160 178.750 176.600 -0.015 0.000 1.153 297 K CA 0.970 57.252 56.287 -0.009 0.000 0.974 297 K CB -0.134 32.369 32.500 0.005 0.000 0.997 297 K HN 0.705 nan 8.250 nan 0.000 0.547 298 G N 1.912 110.705 108.800 -0.012 0.000 2.672 298 G HA2 -0.325 3.635 3.960 0.000 0.000 0.218 298 G HA3 -0.325 3.635 3.960 0.000 0.000 0.218 298 G C 1.328 176.256 174.900 0.047 0.000 1.238 298 G CA 1.444 46.554 45.100 0.017 0.000 0.791 298 G HN 0.222 nan 8.290 nan 0.000 0.606 299 L N 1.244 122.492 121.223 0.042 0.000 2.042 299 L HA -0.062 4.278 4.340 0.000 0.000 0.210 299 L C 2.362 179.266 176.870 0.057 0.000 1.076 299 L CA 2.084 56.956 54.840 0.054 0.000 0.749 299 L CB -0.659 41.432 42.059 0.052 0.000 0.893 299 L HN 0.213 nan 8.230 nan 0.000 0.432 300 N N -0.711 118.015 118.700 0.044 0.000 2.309 300 N HA -0.130 4.610 4.740 0.000 0.000 0.182 300 N C 1.857 177.375 175.510 0.012 0.000 1.018 300 N CA 1.329 54.410 53.050 0.050 0.000 0.876 300 N CB -0.084 38.428 38.487 0.043 0.000 0.972 300 N HN 0.420 nan 8.380 nan 0.000 0.434 301 L N 0.502 121.712 121.223 -0.021 0.000 2.162 301 L HA 0.062 4.402 4.340 0.000 0.000 0.205 301 L C 2.432 179.307 176.870 0.009 0.000 1.086 301 L CA 0.353 55.138 54.840 -0.092 0.000 0.778 301 L CB -0.298 41.616 42.059 -0.242 0.000 0.928 301 L HN 0.044 nan 8.230 nan 0.000 0.446 302 A N 0.264 123.145 122.820 0.102 0.000 1.940 302 A HA -0.207 4.113 4.320 0.000 0.000 0.219 302 A C 2.494 180.121 177.584 0.071 0.000 1.176 302 A CA 1.796 53.907 52.037 0.124 0.000 0.631 302 A CB -0.603 18.460 19.000 0.105 0.000 0.814 302 A HN 0.402 nan 8.150 nan 0.000 0.446 303 A N 0.333 123.186 122.820 0.056 0.000 1.898 303 A HA -0.082 4.239 4.320 0.000 0.000 0.216 303 A C 2.513 180.098 177.584 0.002 0.000 1.181 303 A CA 2.294 54.376 52.037 0.075 0.000 0.620 303 A CB -0.978 18.106 19.000 0.139 0.000 0.819 303 A HN 0.949 nan 8.150 nan 0.000 0.442 304 S N 0.282 115.856 115.700 -0.211 0.000 2.383 304 S HA -0.179 4.291 4.470 0.000 0.000 0.227 304 S C 1.448 175.903 174.600 -0.242 0.000 1.026 304 S CA 1.320 59.160 58.200 -0.600 0.000 0.981 304 S CB -0.520 62.103 63.200 -0.962 0.000 0.818 304 S HN 0.529 nan 8.310 nan 0.000 0.472 305 D N 1.756 122.108 120.400 -0.079 0.000 2.078 305 D HA -0.053 4.588 4.640 0.000 0.000 0.193 305 D C 2.229 178.625 176.300 0.160 0.000 0.990 305 D CA 1.225 55.260 54.000 0.059 0.000 0.827 305 D CB -0.746 40.153 40.800 0.165 0.000 0.975 305 D HN 0.284 nan 8.370 nan 0.000 0.451 306 V N 0.908 120.894 119.914 0.120 0.000 2.282 306 V HA -0.263 3.857 4.120 0.000 0.000 0.249 306 V C 2.669 178.856 176.094 0.154 0.000 1.057 306 V CA 2.056 64.428 62.300 0.120 0.000 1.032 306 V CB -0.555 31.320 31.823 0.086 0.000 0.645 306 V HN 0.203 nan 8.190 nan 0.000 0.447 307 S N -0.701 115.092 115.700 0.155 0.000 2.353 307 S HA -0.244 4.226 4.470 0.000 0.000 0.222 307 S C 2.093 176.822 174.600 0.215 0.000 1.035 307 S CA 2.485 60.831 58.200 0.244 0.000 1.025 307 S CB -0.464 62.921 63.200 0.310 0.000 0.902 307 S HN 0.708 nan 8.310 nan 0.000 0.440 308 T N 2.531 117.163 114.554 0.130 0.000 2.720 308 T HA -0.075 4.276 4.350 0.000 0.000 0.268 308 T C 1.688 176.452 174.700 0.107 0.000 1.037 308 T CA 1.431 63.594 62.100 0.106 0.000 1.144 308 T CB -0.487 68.424 68.868 0.071 0.000 0.864 308 T HN 0.277 nan 8.240 nan 0.000 0.444 309 L N 0.532 121.837 121.223 0.137 0.000 2.056 309 L HA 0.009 4.349 4.340 0.000 0.000 0.207 309 L C 2.161 179.006 176.870 -0.042 0.000 1.078 309 L CA 1.588 56.390 54.840 -0.064 0.000 0.749 309 L CB -0.982 40.996 42.059 -0.135 0.000 0.901 309 L HN 0.370 nan 8.230 nan 0.000 0.433 310 Y N 0.349 120.622 120.300 -0.045 0.000 2.114 310 Y HA -0.267 4.283 4.550 0.000 0.000 0.284 310 Y C 2.749 178.638 175.900 -0.018 0.000 1.143 310 Y CA 2.048 60.137 58.100 -0.019 0.000 1.135 310 Y CB -0.575 37.897 38.460 0.019 0.000 0.980 310 Y HN 0.086 nan 8.280 nan 0.000 0.499 311 R N 0.184 120.516 120.500 -0.280 0.000 2.096 311 R HA -0.179 4.161 4.340 0.000 0.000 0.240 311 R C 2.410 178.567 176.300 -0.239 0.000 1.139 311 R CA 2.249 58.127 56.100 -0.371 0.000 0.952 311 R CB -0.558 29.656 30.300 -0.144 0.000 0.854 311 R HN 0.465 nan 8.270 nan 0.000 0.436 312 L N -0.021 121.101 121.223 -0.167 0.000 2.093 312 L HA -0.153 4.187 4.340 0.000 0.000 0.208 312 L C 2.187 178.923 176.870 -0.223 0.000 1.085 312 L CA 0.954 55.687 54.840 -0.178 0.000 0.755 312 L CB -0.313 41.630 42.059 -0.194 0.000 0.904 312 L HN 0.248 nan 8.230 nan 0.000 0.435 313 L N -0.677 120.409 121.223 -0.229 0.000 2.141 313 L HA -0.213 4.127 4.340 0.000 0.000 0.209 313 L C 2.482 179.342 176.870 -0.016 0.000 1.094 313 L CA 0.945 55.684 54.840 -0.168 0.000 0.763 313 L CB -0.273 41.756 42.059 -0.049 0.000 0.908 313 L HN 0.282 nan 8.230 nan 0.000 0.437 314 L N -0.322 120.854 121.223 -0.078 0.000 2.027 314 L HA -0.230 4.110 4.340 0.000 0.000 0.206 314 L C 2.604 179.450 176.870 -0.040 0.000 1.074 314 L CA 1.397 56.205 54.840 -0.052 0.000 0.745 314 L CB -0.227 41.696 42.059 -0.226 0.000 0.898 314 L HN 0.208 nan 8.230 nan 0.000 0.433 315 K N -0.586 119.757 120.400 -0.095 0.000 2.209 315 K HA -0.158 4.162 4.320 0.000 0.000 0.204 315 K C 1.942 178.504 176.600 -0.064 0.000 1.048 315 K CA 1.290 57.532 56.287 -0.075 0.000 0.940 315 K CB -0.014 32.433 32.500 -0.088 0.000 0.729 315 K HN 0.333 nan 8.250 nan 0.000 0.451 316 A N -0.546 122.214 122.820 -0.101 0.000 1.943 316 A HA -0.036 4.284 4.320 0.000 0.000 0.213 316 A C 1.619 179.125 177.584 -0.130 0.000 1.181 316 A CA 0.710 52.663 52.037 -0.142 0.000 0.653 316 A CB -0.330 18.518 19.000 -0.253 0.000 0.833 316 A HN 0.183 nan 8.150 nan 0.000 0.451 317 Y N 0.549 120.864 120.300 0.025 0.000 2.134 317 Y HA -0.100 4.450 4.550 0.000 0.000 0.283 317 Y C 2.774 178.688 175.900 0.023 0.000 1.108 317 Y CA 1.882 60.011 58.100 0.048 0.000 1.096 317 Y CB -0.448 38.045 38.460 0.055 0.000 1.005 317 Y HN 0.424 nan 8.280 nan 0.000 0.487 318 R N 0.319 120.927 120.500 0.182 0.000 2.062 318 R HA -0.076 4.264 4.340 0.000 0.000 0.226 318 R C 1.643 177.975 176.300 0.053 0.000 1.125 318 R CA 1.883 58.040 56.100 0.096 0.000 0.966 318 R CB -0.729 29.608 30.300 0.062 0.000 0.861 318 R HN 0.265 nan 8.270 nan 0.000 0.433 319 E N 0.325 120.543 120.200 0.029 0.000 2.511 319 E HA 0.053 4.404 4.350 0.000 0.000 0.196 319 E C 0.353 176.957 176.600 0.006 0.000 1.066 319 E CA 0.386 56.792 56.400 0.009 0.000 0.871 319 E CB 0.168 29.863 29.700 -0.009 0.000 0.863 319 E HN 0.698 nan 8.360 nan 0.000 0.520 320 G N 2.183 110.990 108.800 0.012 0.000 2.283 320 G HA2 -0.341 3.619 3.960 0.000 0.000 0.280 320 G HA3 -0.341 3.619 3.960 0.000 0.000 0.280 320 G C 0.117 175.009 174.900 -0.012 0.000 1.029 320 G CA 0.211 45.313 45.100 0.004 0.000 0.840 320 G HN 0.190 nan 8.290 nan 0.000 0.505 321 R N -0.015 120.468 120.500 -0.027 0.000 3.057 321 R HA 0.355 4.696 4.340 0.000 0.000 0.291 321 R C 1.675 177.946 176.300 -0.047 0.000 1.394 321 R CA 0.098 56.180 56.100 -0.030 0.000 1.630 321 R CB 0.641 30.924 30.300 -0.029 0.000 1.268 321 R HN 0.252 nan 8.270 nan 0.000 0.621 322 G N 0.857 109.633 108.800 -0.039 0.000 2.559 322 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 322 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 322 G C 0.931 175.822 174.900 -0.015 0.000 1.126 322 G CA 0.281 45.359 45.100 -0.037 0.000 0.778 322 G HN 0.352 nan 8.290 nan 0.000 0.543 323 E N 0.478 120.673 120.200 -0.007 0.000 2.204 323 E HA -0.025 4.325 4.350 0.000 0.000 0.194 323 E C 2.288 178.889 176.600 0.002 0.000 0.989 323 E CA 0.295 56.698 56.400 0.006 0.000 0.824 323 E CB -0.271 29.432 29.700 0.005 0.000 0.756 323 E HN 0.432 nan 8.360 nan 0.000 0.477 324 L N 0.166 121.376 121.223 -0.021 0.000 2.265 324 L HA -0.136 4.204 4.340 0.000 0.000 0.215 324 L C 1.836 178.688 176.870 -0.029 0.000 1.117 324 L CA 0.621 55.445 54.840 -0.027 0.000 0.782 324 L CB -0.377 41.654 42.059 -0.048 0.000 0.914 324 L HN 0.177 nan 8.230 nan 0.000 0.441 325 L N -0.714 120.477 121.223 -0.053 0.000 2.456 325 L HA -0.122 4.219 4.340 0.000 0.000 0.224 325 L C 2.513 179.455 176.870 0.120 0.000 1.148 325 L CA 0.534 55.333 54.840 -0.069 0.000 0.825 325 L CB -0.433 41.532 42.059 -0.156 0.000 0.937 325 L HN 0.231 nan 8.230 nan 0.000 0.450 326 E N 1.126 121.391 120.200 0.108 0.000 2.204 326 E HA -0.146 4.204 4.350 0.000 0.000 0.194 326 E C 1.693 178.371 176.600 0.132 0.000 0.989 326 E CA 0.616 57.094 56.400 0.131 0.000 0.824 326 E CB 0.157 29.906 29.700 0.080 0.000 0.756 326 E HN 0.557 nan 8.360 nan 0.000 0.477 327 R N -0.150 120.410 120.500 0.101 0.000 2.391 327 R HA 0.007 4.347 4.340 0.000 0.000 0.249 327 R C 1.559 177.921 176.300 0.104 0.000 0.957 327 R CA -0.181 55.968 56.100 0.082 0.000 1.093 327 R CB -0.569 29.755 30.300 0.041 0.000 1.156 327 R HN 0.077 nan 8.270 nan 0.000 0.526 328 Y N 2.465 122.781 120.300 0.025 0.000 2.060 328 Y HA -0.215 4.335 4.550 0.000 0.000 0.276 328 Y C 2.160 178.085 175.900 0.040 0.000 1.127 328 Y CA 2.350 60.457 58.100 0.011 0.000 1.104 328 Y CB -0.457 38.023 38.460 0.034 0.000 0.983 328 Y HN 0.091 nan 8.280 nan 0.000 0.483 329 S N 0.833 116.525 115.700 -0.013 0.000 2.387 329 S HA -0.288 4.182 4.470 0.000 0.000 0.230 329 S C 2.231 176.777 174.600 -0.091 0.000 1.035 329 S CA 1.226 59.356 58.200 -0.117 0.000 1.014 329 S CB -1.050 62.200 63.200 0.083 0.000 0.836 329 S HN 0.670 nan 8.310 nan 0.000 0.466 330 A N 1.525 124.331 122.820 -0.022 0.000 1.877 330 A HA -0.068 4.252 4.320 0.000 0.000 0.216 330 A C 2.117 179.674 177.584 -0.045 0.000 1.186 330 A CA 1.356 53.386 52.037 -0.011 0.000 0.620 330 A CB -0.714 18.294 19.000 0.014 0.000 0.822 330 A HN 0.478 nan 8.150 nan 0.000 0.443 331 I N -0.719 119.807 120.570 -0.072 0.000 2.142 331 I HA -0.320 3.850 4.170 0.000 0.000 0.240 331 I C 2.644 178.679 176.117 -0.136 0.000 1.078 331 I CA 1.293 62.543 61.300 -0.085 0.000 1.343 331 I CB -0.564 37.393 38.000 -0.072 0.000 1.046 331 I HN 0.401 nan 8.210 nan 0.000 0.405 332 C N 0.808 119.959 119.300 -0.247 0.000 2.413 332 C HA -0.182 4.278 4.460 0.000 0.000 0.278 332 C C 2.739 177.613 174.990 -0.193 0.000 1.224 332 C CA 0.682 59.532 59.018 -0.279 0.000 1.732 332 C CB -1.125 26.330 27.740 -0.475 0.000 2.050 332 C HN 0.445 nan 8.230 nan 0.000 0.463 333 L N 0.157 121.288 121.223 -0.154 0.000 2.137 333 L HA -0.257 4.083 4.340 0.000 0.000 0.213 333 L C 2.827 179.690 176.870 -0.012 0.000 1.085 333 L CA 1.539 56.321 54.840 -0.097 0.000 0.760 333 L CB -0.669 41.396 42.059 0.010 0.000 0.893 333 L HN 0.393 nan 8.230 nan 0.000 0.434 334 R N -0.321 120.174 120.500 -0.008 0.000 2.083 334 R HA -0.219 4.122 4.340 0.000 0.000 0.237 334 R C 2.495 178.796 176.300 0.002 0.000 1.137 334 R CA 1.929 58.041 56.100 0.021 0.000 0.951 334 R CB -0.207 30.088 30.300 -0.008 0.000 0.851 334 R HN 0.255 nan 8.270 nan 0.000 0.434 335 R N 0.446 120.908 120.500 -0.062 0.000 2.093 335 R HA -0.018 4.322 4.340 0.000 0.000 0.224 335 R C 2.173 178.403 176.300 -0.115 0.000 1.101 335 R CA 1.033 57.084 56.100 -0.082 0.000 0.979 335 R CB -0.128 30.093 30.300 -0.132 0.000 0.877 335 R HN 0.170 nan 8.270 nan 0.000 0.441 336 I N -0.550 119.899 120.570 -0.200 0.000 2.118 336 I HA -0.336 3.834 4.170 0.000 0.000 0.241 336 I C 1.882 177.824 176.117 -0.291 0.000 1.070 336 I CA 1.726 62.818 61.300 -0.347 0.000 1.327 336 I CB -0.462 37.252 38.000 -0.478 0.000 1.034 336 I HN 0.328 nan 8.210 nan 0.000 0.405 337 W N 1.195 122.411 121.300 -0.140 0.000 2.338 337 W HA -0.224 4.437 4.660 0.000 0.000 0.304 337 W C 2.700 179.173 176.519 -0.076 0.000 1.212 337 W CA 0.895 58.161 57.345 -0.131 0.000 1.264 337 W CB -0.181 29.180 29.460 -0.164 0.000 1.142 337 W HN -0.052 nan 8.180 nan 0.000 0.512 338 K N 0.034 120.531 120.400 0.162 0.000 2.097 338 K HA -0.126 4.194 4.320 0.000 0.000 0.206 338 K C 2.132 178.803 176.600 0.119 0.000 1.049 338 K CA 1.597 57.952 56.287 0.112 0.000 0.933 338 K CB -0.625 31.904 32.500 0.049 0.000 0.717 338 K HN 0.094 nan 8.250 nan 0.000 0.442 339 A N 1.018 123.874 122.820 0.061 0.000 1.898 339 A HA -0.162 4.158 4.320 0.000 0.000 0.216 339 A C 1.876 179.547 177.584 0.145 0.000 1.181 339 A CA 1.430 53.515 52.037 0.081 0.000 0.620 339 A CB -0.345 18.636 19.000 -0.032 0.000 0.819 339 A HN 0.218 nan 8.150 nan 0.000 0.442 340 E N -0.464 119.783 120.200 0.078 0.000 2.110 340 E HA -0.209 4.141 4.350 0.000 0.000 0.193 340 E C 2.206 178.981 176.600 0.292 0.000 0.988 340 E CA 1.021 57.492 56.400 0.118 0.000 0.804 340 E CB -0.305 29.391 29.700 -0.006 0.000 0.745 340 E HN 0.607 nan 8.360 nan 0.000 0.458 341 R N 0.133 120.825 120.500 0.321 0.000 2.115 341 R HA -0.131 4.209 4.340 0.000 0.000 0.230 341 R C 2.188 178.851 176.300 0.604 0.000 1.111 341 R CA 0.860 57.218 56.100 0.430 0.000 0.976 341 R CB -0.246 30.221 30.300 0.278 0.000 0.870 341 R HN 0.126 nan 8.270 nan 0.000 0.445 342 F N 1.108 121.218 119.950 0.267 0.000 2.234 342 F HA 0.001 4.528 4.527 0.000 0.000 0.296 342 F C 2.106 178.073 175.800 0.279 0.000 1.089 342 F CA 1.332 59.469 58.000 0.228 0.000 1.343 342 F CB -0.268 38.793 39.000 0.102 0.000 1.040 342 F HN -0.074 nan 8.300 nan 0.000 0.498 343 S N -0.018 115.772 115.700 0.151 0.000 2.382 343 S HA -0.247 4.223 4.470 0.000 0.000 0.228 343 S C 1.632 176.253 174.600 0.035 0.000 1.027 343 S CA 1.420 59.613 58.200 -0.011 0.000 0.991 343 S CB -1.075 62.154 63.200 0.049 0.000 0.823 343 S HN 0.759 nan 8.310 nan 0.000 0.469 344 W N 1.039 122.365 121.300 0.043 0.000 2.409 344 W HA -0.071 4.589 4.660 0.000 0.000 0.299 344 W C 1.956 178.523 176.519 0.080 0.000 1.203 344 W CA 0.728 58.138 57.345 0.108 0.000 1.298 344 W CB -0.702 28.890 29.460 0.220 0.000 1.127 344 W HN 0.343 nan 8.180 nan 0.000 0.528 345 W N 1.224 122.323 121.300 -0.335 0.000 2.354 345 W HA -0.259 4.401 4.660 0.000 0.000 0.315 345 W C 2.393 178.599 176.519 -0.522 0.000 1.206 345 W CA 2.899 59.842 57.345 -0.669 0.000 1.290 345 W CB -0.683 28.589 29.460 -0.313 0.000 1.152 345 W HN -0.195 nan 8.180 nan 0.000 0.489 346 M N -0.033 119.362 119.600 -0.341 0.000 2.108 346 M HA -0.209 4.271 4.480 0.000 0.000 0.261 346 M C 1.828 177.865 176.300 -0.437 0.000 1.066 346 M CA 2.289 57.292 55.300 -0.496 0.000 1.107 346 M CB -1.833 30.471 32.600 -0.493 0.000 1.356 346 M HN -0.011 nan 8.290 nan 0.000 0.406 347 T N 0.647 114.990 114.554 -0.352 0.000 2.821 347 T HA -0.071 4.279 4.350 0.000 0.000 0.267 347 T C 1.895 176.518 174.700 -0.127 0.000 1.046 347 T CA 1.787 63.726 62.100 -0.267 0.000 1.139 347 T CB -0.236 68.320 68.868 -0.519 0.000 0.871 347 T HN 0.585 nan 8.240 nan 0.000 0.454 348 S N 1.415 116.915 115.700 -0.332 0.000 2.470 348 S HA 0.000 4.470 4.470 0.000 0.000 0.225 348 S C 2.138 176.531 174.600 -0.346 0.000 1.006 348 S CA 0.645 58.692 58.200 -0.256 0.000 0.934 348 S CB -0.508 62.326 63.200 -0.610 0.000 0.778 348 S HN 0.488 nan 8.310 nan 0.000 0.517 349 V N -1.455 118.101 119.914 -0.596 0.000 3.354 349 V HA 0.400 4.520 4.120 0.000 0.000 0.258 349 V C 1.637 177.524 176.094 -0.345 0.000 1.159 349 V CA 0.396 62.342 62.300 -0.590 0.000 1.125 349 V CB -0.729 30.478 31.823 -1.026 0.000 0.774 349 V HN 0.451 nan 8.190 nan 0.000 0.464 350 L N -0.849 120.237 121.223 -0.228 0.000 2.609 350 L HA 0.426 4.766 4.340 0.000 0.000 0.230 350 L C 0.597 177.415 176.870 -0.086 0.000 1.087 350 L CA 0.039 54.824 54.840 -0.092 0.000 0.874 350 L CB -0.057 41.996 42.059 -0.010 0.000 1.114 350 L HN 0.360 nan 8.230 nan 0.000 0.488 351 H N 0.278 119.261 119.070 -0.145 0.000 2.472 351 H HA 0.388 4.944 4.556 0.000 0.000 0.335 351 H C -0.050 175.220 175.328 -0.097 0.000 1.136 351 H CA -0.725 55.137 56.048 -0.311 0.000 1.264 351 H CB 0.961 30.162 29.762 -0.935 0.000 1.486 351 H HN -0.018 nan 8.280 nan 0.000 0.517 352 R N 1.688 122.160 120.500 -0.047 0.000 2.254 352 R HA 0.383 4.723 4.340 0.000 0.000 0.318 352 R C -1.598 174.771 176.300 0.115 0.000 1.031 352 R CA -0.318 55.845 56.100 0.106 0.000 0.905 352 R CB 0.235 30.570 30.300 0.058 0.000 1.050 352 R HN 0.233 nan 8.270 nan 0.000 0.456 353 F N 3.484 123.492 119.950 0.097 0.000 2.432 353 F HA 0.500 5.027 4.527 0.000 0.000 0.329 353 F C -1.674 174.221 175.800 0.159 0.000 1.076 353 F CA -2.602 55.523 58.000 0.208 0.000 1.018 353 F CB 1.435 40.568 39.000 0.221 0.000 1.201 353 F HN 0.553 nan 8.300 nan 0.000 0.489 354 P HA 0.122 nan 4.420 nan 0.000 0.280 354 P C -1.001 176.421 177.300 0.204 0.000 1.244 354 P CA -0.074 63.158 63.100 0.221 0.000 0.784 354 P CB 0.897 32.709 31.700 0.186 0.000 0.913 355 D N 0.065 120.555 120.400 0.151 0.000 2.760 355 D HA -0.087 4.553 4.640 0.000 0.000 0.244 355 D C -0.668 175.707 176.300 0.124 0.000 1.123 355 D CA 1.074 55.147 54.000 0.122 0.000 0.719 355 D CB -1.874 38.990 40.800 0.108 0.000 1.045 355 D HN 0.343 nan 8.370 nan 0.000 0.426 356 T N 1.021 115.648 114.554 0.122 0.000 2.771 356 T HA 0.418 4.768 4.350 0.000 0.000 0.281 356 T C 0.450 175.198 174.700 0.081 0.000 0.982 356 T CA -0.937 61.222 62.100 0.099 0.000 0.978 356 T CB 1.732 70.662 68.868 0.103 0.000 0.930 356 T HN 0.185 nan 8.240 nan 0.000 0.447 357 D N 2.209 122.658 120.400 0.082 0.000 2.393 357 D HA 0.401 5.041 4.640 0.000 0.000 0.246 357 D C 1.481 177.835 176.300 0.090 0.000 1.275 357 D CA -0.579 53.475 54.000 0.090 0.000 0.979 357 D CB 0.342 41.206 40.800 0.106 0.000 1.101 357 D HN 0.394 nan 8.370 nan 0.000 0.505 358 A N -0.646 122.235 122.820 0.102 0.000 1.969 358 A HA -0.095 4.225 4.320 0.000 0.000 0.218 358 A C 1.878 179.535 177.584 0.123 0.000 1.169 358 A CA 0.999 53.094 52.037 0.096 0.000 0.635 358 A CB -1.082 17.975 19.000 0.094 0.000 0.810 358 A HN 0.569 nan 8.150 nan 0.000 0.445 359 F N 2.046 122.006 119.950 0.015 0.000 2.113 359 F HA -0.162 4.365 4.527 0.000 0.000 0.297 359 F C 2.643 178.448 175.800 0.007 0.000 1.103 359 F CA 1.821 59.829 58.000 0.013 0.000 1.248 359 F CB -0.445 38.562 39.000 0.012 0.000 0.999 359 F HN 0.277 nan 8.300 nan 0.000 0.475 360 S N -0.087 115.560 115.700 -0.089 0.000 2.383 360 S HA -0.236 4.234 4.470 0.000 0.000 0.227 360 S C 1.862 176.350 174.600 -0.187 0.000 1.026 360 S CA 1.229 59.312 58.200 -0.194 0.000 0.981 360 S CB -0.788 62.370 63.200 -0.070 0.000 0.818 360 S HN 0.555 nan 8.310 nan 0.000 0.472 361 Q N 0.593 120.335 119.800 -0.095 0.000 2.084 361 Q HA -0.003 4.337 4.340 0.000 0.000 0.202 361 Q C 2.452 178.397 176.000 -0.092 0.000 0.978 361 Q CA 0.911 56.675 55.803 -0.065 0.000 0.844 361 Q CB -0.143 28.589 28.738 -0.011 0.000 0.898 361 Q HN 0.305 nan 8.270 nan 0.000 0.426 362 R N 0.398 120.827 120.500 -0.118 0.000 2.092 362 R HA -0.065 4.275 4.340 0.000 0.000 0.231 362 R C 2.067 178.261 176.300 -0.178 0.000 1.119 362 R CA 0.835 56.867 56.100 -0.113 0.000 0.970 362 R CB -0.339 29.909 30.300 -0.086 0.000 0.864 362 R HN 0.296 nan 8.270 nan 0.000 0.440 363 I N 0.890 121.263 120.570 -0.327 0.000 2.394 363 I HA -0.212 3.958 4.170 0.000 0.000 0.251 363 I C 2.444 178.456 176.117 -0.175 0.000 1.136 363 I CA 1.061 62.178 61.300 -0.305 0.000 1.425 363 I CB -0.924 36.803 38.000 -0.455 0.000 1.079 363 I HN 0.257 nan 8.210 nan 0.000 0.425 364 Q N 0.523 120.219 119.800 -0.174 0.000 2.079 364 Q HA -0.245 4.095 4.340 0.000 0.000 0.200 364 Q C 2.270 178.188 176.000 -0.137 0.000 0.974 364 Q CA 1.608 57.310 55.803 -0.168 0.000 0.840 364 Q CB -0.002 28.643 28.738 -0.155 0.000 0.898 364 Q HN 0.481 nan 8.270 nan 0.000 0.430 365 Q N -0.733 119.023 119.800 -0.073 0.000 2.084 365 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 365 Q C 1.806 177.821 176.000 0.024 0.000 0.978 365 Q CA 1.943 57.749 55.803 0.004 0.000 0.844 365 Q CB 0.129 28.913 28.738 0.075 0.000 0.898 365 Q HN 0.432 nan 8.270 nan 0.000 0.426 366 T N 0.895 115.458 114.554 0.015 0.000 2.867 366 T HA -0.103 4.247 4.350 0.000 0.000 0.268 366 T C 1.438 176.200 174.700 0.104 0.000 1.057 366 T CA 0.862 62.999 62.100 0.062 0.000 1.136 366 T CB -0.094 68.790 68.868 0.028 0.000 0.874 366 T HN 0.260 nan 8.240 nan 0.000 0.466 367 E N 0.996 121.237 120.200 0.068 0.000 2.118 367 E HA -0.057 4.293 4.350 0.000 0.000 0.195 367 E C 2.187 178.935 176.600 0.246 0.000 0.992 367 E CA 0.845 57.377 56.400 0.219 0.000 0.804 367 E CB -0.246 29.494 29.700 0.067 0.000 0.741 367 E HN 0.484 nan 8.360 nan 0.000 0.458 368 L N 0.339 121.515 121.223 -0.080 0.000 2.095 368 L HA -0.100 4.240 4.340 0.000 0.000 0.204 368 L C 2.382 179.186 176.870 -0.110 0.000 1.080 368 L CA 0.814 55.449 54.840 -0.342 0.000 0.759 368 L CB -0.280 41.059 42.059 -1.199 0.000 0.914 368 L HN 0.053 nan 8.230 nan 0.000 0.439 369 E N -0.661 119.590 120.200 0.085 0.000 2.110 369 E HA -0.265 4.085 4.350 0.000 0.000 0.193 369 E C 1.912 178.619 176.600 0.178 0.000 0.988 369 E CA 1.528 58.087 56.400 0.264 0.000 0.804 369 E CB -0.052 29.801 29.700 0.255 0.000 0.745 369 E HN 0.433 nan 8.360 nan 0.000 0.458 370 Y N -0.057 120.283 120.300 0.066 0.000 2.153 370 Y HA -0.217 4.333 4.550 0.000 0.000 0.289 370 Y C 1.824 177.694 175.900 -0.050 0.000 1.119 370 Y CA 1.421 59.505 58.100 -0.028 0.000 1.116 370 Y CB -0.551 37.836 38.460 -0.122 0.000 1.004 370 Y HN -0.034 nan 8.280 nan 0.000 0.501 371 Y N 0.356 120.648 120.300 -0.013 0.000 2.384 371 Y HA -0.189 4.361 4.550 0.000 0.000 0.289 371 Y C 1.962 177.816 175.900 -0.075 0.000 1.152 371 Y CA 1.519 59.584 58.100 -0.058 0.000 1.258 371 Y CB -0.308 38.301 38.460 0.248 0.000 0.979 371 Y HN 0.190 nan 8.280 nan 0.000 0.549 372 L N -1.880 119.399 121.223 0.095 0.000 2.607 372 L HA 0.210 4.550 4.340 0.000 0.000 0.228 372 L C 1.975 178.866 176.870 0.035 0.000 1.123 372 L CA 0.606 55.504 54.840 0.096 0.000 0.890 372 L CB 0.045 42.211 42.059 0.178 0.000 1.103 372 L HN 0.197 nan 8.230 nan 0.000 0.468 373 G N -1.467 107.296 108.800 -0.062 0.000 2.815 373 G HA2 -0.025 3.935 3.960 0.000 0.000 0.215 373 G HA3 -0.025 3.935 3.960 0.000 0.000 0.215 373 G C 0.419 175.223 174.900 -0.161 0.000 1.054 373 G CA 0.099 45.156 45.100 -0.072 0.000 0.832 373 G HN 0.149 nan 8.290 nan 0.000 0.557 374 S N 0.314 115.809 115.700 -0.342 0.000 2.499 374 S HA 0.300 4.770 4.470 0.000 0.000 0.279 374 S C 1.011 175.486 174.600 -0.208 0.000 1.219 374 S CA -0.370 57.612 58.200 -0.363 0.000 1.062 374 S CB 1.431 64.139 63.200 -0.821 0.000 0.978 374 S HN 0.139 nan 8.310 nan 0.000 0.489 375 E N 3.392 123.525 120.200 -0.112 0.000 2.204 375 E HA -0.094 4.256 4.350 0.000 0.000 0.195 375 E C 1.913 178.482 176.600 -0.052 0.000 0.990 375 E CA 1.163 57.527 56.400 -0.061 0.000 0.821 375 E CB -0.171 29.510 29.700 -0.033 0.000 0.750 375 E HN 0.791 nan 8.360 nan 0.000 0.477 376 A N 0.309 123.092 122.820 -0.063 0.000 1.975 376 A HA 0.063 4.383 4.320 0.000 0.000 0.215 376 A C 2.349 179.922 177.584 -0.019 0.000 1.170 376 A CA 1.274 53.296 52.037 -0.024 0.000 0.656 376 A CB -0.435 18.568 19.000 0.006 0.000 0.821 376 A HN 0.300 nan 8.150 nan 0.000 0.449 377 G N -0.090 108.643 108.800 -0.111 0.000 2.403 377 G HA2 -0.065 3.895 3.960 0.000 0.000 0.216 377 G HA3 -0.065 3.895 3.960 0.000 0.000 0.216 377 G C 1.518 176.472 174.900 0.090 0.000 1.154 377 G CA 0.864 45.938 45.100 -0.045 0.000 0.784 377 G HN 0.399 nan 8.290 nan 0.000 0.538 378 L N 0.736 121.963 121.223 0.007 0.000 2.046 378 L HA -0.043 4.297 4.340 0.000 0.000 0.208 378 L C 3.415 180.303 176.870 0.030 0.000 1.077 378 L CA 0.987 55.849 54.840 0.037 0.000 0.747 378 L CB -0.430 41.634 42.059 0.009 0.000 0.896 378 L HN 0.288 nan 8.230 nan 0.000 0.432 379 A N 0.467 123.294 122.820 0.011 0.000 1.883 379 A HA -0.283 4.037 4.320 0.000 0.000 0.217 379 A C 2.470 180.044 177.584 -0.017 0.000 1.186 379 A CA 2.662 54.699 52.037 -0.000 0.000 0.624 379 A CB -1.227 17.772 19.000 -0.003 0.000 0.822 379 A HN 0.545 nan 8.150 nan 0.000 0.444 380 T N -1.282 113.268 114.554 -0.007 0.000 2.737 380 T HA -0.153 4.197 4.350 0.000 0.000 0.269 380 T C 1.782 176.392 174.700 -0.150 0.000 1.040 380 T CA 1.720 63.783 62.100 -0.061 0.000 1.142 380 T CB -0.654 68.206 68.868 -0.014 0.000 0.861 380 T HN 0.404 nan 8.240 nan 0.000 0.456 381 I N 1.592 122.118 120.570 -0.072 0.000 2.333 381 I HA 0.045 4.215 4.170 0.000 0.000 0.246 381 I C 3.276 179.367 176.117 -0.044 0.000 1.106 381 I CA 0.880 62.166 61.300 -0.024 0.000 1.411 381 I CB -0.743 37.348 38.000 0.152 0.000 1.082 381 I HN 0.334 nan 8.210 nan 0.000 0.420 382 A N 1.792 124.610 122.820 -0.004 0.000 1.865 382 A HA -0.272 4.048 4.320 0.000 0.000 0.217 382 A C 2.239 179.820 177.584 -0.004 0.000 1.191 382 A CA 2.275 54.326 52.037 0.024 0.000 0.623 382 A CB -0.865 18.146 19.000 0.019 0.000 0.826 382 A HN 0.656 nan 8.150 nan 0.000 0.444 383 E N -0.918 119.243 120.200 -0.065 0.000 2.208 383 E HA -0.144 4.206 4.350 0.000 0.000 0.193 383 E C 1.605 178.110 176.600 -0.158 0.000 0.988 383 E CA 1.094 57.446 56.400 -0.080 0.000 0.828 383 E CB -0.342 29.315 29.700 -0.072 0.000 0.763 383 E HN 0.582 nan 8.360 nan 0.000 0.478 384 N N -0.315 118.185 118.700 -0.334 0.000 2.300 384 N HA -0.100 4.641 4.740 0.000 0.000 0.179 384 N C 1.385 176.563 175.510 -0.552 0.000 1.016 384 N CA 0.786 53.452 53.050 -0.640 0.000 0.876 384 N CB -0.102 37.548 38.487 -1.395 0.000 0.979 384 N HN 0.238 nan 8.380 nan 0.000 0.432 385 Y N 1.930 121.987 120.300 -0.404 0.000 2.220 385 Y HA -0.142 4.408 4.550 0.000 0.000 0.291 385 Y C 2.365 178.287 175.900 0.037 0.000 1.129 385 Y CA 1.096 59.186 58.100 -0.018 0.000 1.161 385 Y CB -0.153 38.383 38.460 0.126 0.000 0.997 385 Y HN -0.116 nan 8.280 nan 0.000 0.522 386 V N -2.001 117.984 119.914 0.119 0.000 2.809 386 V HA 0.299 4.419 4.120 0.000 0.000 0.256 386 V C 0.903 177.003 176.094 0.009 0.000 1.080 386 V CA 0.754 63.103 62.300 0.081 0.000 1.102 386 V CB -1.243 30.629 31.823 0.082 0.000 0.705 386 V HN 0.595 nan 8.190 nan 0.000 0.475 387 G N -0.011 108.770 108.800 -0.032 0.000 2.906 387 G HA2 0.057 4.017 3.960 0.000 0.000 0.686 387 G HA3 0.057 4.017 3.960 0.000 0.000 0.686 387 G C -1.141 173.758 174.900 -0.002 0.000 1.170 387 G CA -0.441 44.650 45.100 -0.016 0.000 0.775 387 G HN 0.358 nan 8.290 nan 0.000 0.630 388 L N 3.734 124.958 121.223 0.001 0.000 2.436 388 L HA 0.550 4.890 4.340 0.000 0.000 0.265 388 L C -0.927 175.997 176.870 0.090 0.000 1.168 388 L CA -1.661 53.188 54.840 0.015 0.000 0.815 388 L CB 0.211 42.267 42.059 -0.005 0.000 1.109 388 L HN 0.567 nan 8.230 nan 0.000 0.462 389 P HA -0.019 nan 4.420 nan 0.000 0.268 389 P C -1.178 176.260 177.300 0.229 0.000 1.205 389 P CA -0.158 63.009 63.100 0.112 0.000 0.771 389 P CB 0.187 31.917 31.700 0.049 0.000 0.858 390 Y N 1.652 121.948 120.300 -0.007 0.000 2.442 390 Y HA 0.077 4.627 4.550 0.000 0.000 0.330 390 Y C 1.595 177.492 175.900 -0.005 0.000 1.129 390 Y CA -0.548 57.549 58.100 -0.004 0.000 1.365 390 Y CB 0.135 38.600 38.460 0.008 0.000 1.233 390 Y HN 0.465 nan 8.280 nan 0.000 0.529 391 E N 0.000 120.272 120.200 0.121 0.000 2.725 391 E HA 0.000 4.350 4.350 0.000 0.000 0.291 391 E CA 0.000 56.437 56.400 0.062 0.000 0.976 391 E CB 0.000 29.715 29.700 0.024 0.000 0.812 391 E HN 0.000 nan 8.360 nan 0.000 0.440