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 2ctc_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARSTNTFNYA TYHTLDEIYD FMDLLVAEHP QLVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDLGIHS REWITQATGV WFAKKFTEDY GQDPSFTAIL DATA SEQUENCE DSMDIFLEIV TNPDGFAFTH SQNRLWRKTR SVTSSSLcVG VDANRNWDAG DATA SEQUENCE FGKAGASSSP cSETYHGKYA NSEVEVKSIV DFVKDHGNFK AFLSIHSYSQ DATA SEQUENCE LLLYPYGYTT QSIPDKTELN QVAKSAVEAL KSLYGTSYKY GSIITTIYQA DATA SEQUENCE SGGSIDWSYN QGIKYSFTFE LRDTGRYGFL LPASQIIPTA QETWLGVLTI DATA SEQUENCE MEHTLNN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.643 177.584 0.098 0.000 1.274 1 A CA 0.000 52.098 52.037 0.101 0.000 0.836 1 A CB 0.000 19.129 19.000 0.215 0.000 0.831 2 R N 0.636 121.178 120.500 0.070 0.000 2.254 2 R HA 0.242 4.626 4.340 0.072 0.000 0.195 2 R C 0.668 176.992 176.300 0.041 0.000 0.957 2 R CA 1.034 57.161 56.100 0.045 0.000 1.024 2 R CB 0.602 30.920 30.300 0.031 0.000 0.952 2 R HN 0.610 nan 8.270 nan 0.000 0.484 3 S N -0.820 114.921 115.700 0.068 0.000 2.564 3 S HA 0.121 4.635 4.470 0.072 0.000 0.274 3 S C 0.807 175.479 174.600 0.121 0.000 1.124 3 S CA -0.597 57.640 58.200 0.061 0.000 0.869 3 S CB 1.811 65.047 63.200 0.061 0.000 1.105 3 S HN 0.227 nan 8.310 nan 0.000 0.472 4 T N 0.899 115.510 114.554 0.096 0.000 3.007 4 T HA -0.017 4.376 4.350 0.072 0.000 0.270 4 T C 0.952 175.846 174.700 0.323 0.000 1.107 4 T CA 1.442 63.664 62.100 0.204 0.000 1.118 4 T CB -0.759 68.177 68.868 0.114 0.000 0.889 4 T HN 0.637 nan 8.240 nan 0.000 0.506 5 N N 1.070 119.898 118.700 0.214 0.000 2.463 5 N HA 0.023 4.806 4.740 0.072 0.000 0.181 5 N C 1.558 177.195 175.510 0.211 0.000 1.078 5 N CA 1.137 54.312 53.050 0.209 0.000 0.902 5 N CB 0.087 38.647 38.487 0.122 0.000 0.970 5 N HN 0.682 nan 8.380 nan 0.000 0.451 6 T N -2.730 111.939 114.554 0.193 0.000 3.054 6 T HA 0.138 4.531 4.350 0.072 0.000 0.255 6 T C 0.254 175.036 174.700 0.137 0.000 1.035 6 T CA -0.558 61.628 62.100 0.143 0.000 0.941 6 T CB -0.392 68.530 68.868 0.090 0.000 1.026 6 T HN 0.027 nan 8.240 nan 0.000 0.533 7 F N 3.568 123.514 119.950 -0.008 0.000 2.518 7 F HA 0.413 4.980 4.527 0.067 0.000 0.359 7 F C 0.386 176.027 175.800 -0.264 0.000 1.118 7 F CA -0.827 57.054 58.000 -0.199 0.000 1.287 7 F CB 0.491 39.308 39.000 -0.305 0.000 1.132 7 F HN 0.002 nan 8.300 nan 0.000 0.587 8 N N 5.151 123.439 118.700 -0.686 0.000 2.469 8 N HA 0.048 4.831 4.740 0.072 0.000 0.239 8 N C -0.127 175.219 175.510 -0.274 0.000 1.053 8 N CA -0.042 52.817 53.050 -0.318 0.000 0.937 8 N CB -0.047 38.305 38.487 -0.225 0.000 1.163 8 N HN 0.601 nan 8.380 nan 0.000 0.509 9 Y N 1.499 121.879 120.300 0.134 0.000 2.561 9 Y HA 0.127 4.722 4.550 0.074 0.000 0.291 9 Y C 1.793 177.732 175.900 0.065 0.000 1.141 9 Y CA 0.516 58.751 58.100 0.224 0.000 1.303 9 Y CB 0.271 38.927 38.460 0.327 0.000 1.015 9 Y HN 0.658 nan 8.280 nan 0.000 0.547 10 A N -0.775 122.095 122.820 0.082 0.000 2.462 10 A HA 0.310 4.673 4.320 0.072 0.000 0.261 10 A C 0.650 178.114 177.584 -0.199 0.000 1.323 10 A CA 0.370 52.375 52.037 -0.054 0.000 0.913 10 A CB -0.208 18.781 19.000 -0.019 0.000 1.028 10 A HN 0.158 nan 8.150 nan 0.000 0.511 11 T N -1.756 112.627 114.554 -0.285 0.000 2.864 11 T HA 0.553 4.946 4.350 0.072 0.000 0.299 11 T C -1.623 172.745 174.700 -0.553 0.000 1.166 11 T CA -0.397 61.450 62.100 -0.422 0.000 1.007 11 T CB 0.668 69.308 68.868 -0.381 0.000 1.219 11 T HN 0.119 nan 8.240 nan 0.000 0.506 12 Y N 2.685 122.839 120.300 -0.243 0.000 2.304 12 Y HA 0.469 5.061 4.550 0.070 0.000 0.328 12 Y C 1.222 176.881 175.900 -0.402 0.000 1.123 12 Y CA -0.301 57.689 58.100 -0.183 0.000 1.218 12 Y CB 0.674 39.147 38.460 0.021 0.000 1.207 12 Y HN 0.511 nan 8.280 nan 0.000 0.495 13 H N -0.153 118.972 119.070 0.093 0.000 2.737 13 H HA 0.375 4.974 4.556 0.071 0.000 0.358 13 H C -0.087 175.188 175.328 -0.089 0.000 1.187 13 H CA -0.582 55.466 56.048 -0.000 0.000 1.221 13 H CB 1.914 31.703 29.762 0.045 0.000 1.799 13 H HN 0.651 nan 8.280 nan 0.000 0.568 14 T N -1.398 113.074 114.554 -0.137 0.000 2.824 14 T HA 0.105 4.499 4.350 0.072 0.000 0.277 14 T C 1.436 176.055 174.700 -0.135 0.000 0.975 14 T CA -0.725 61.019 62.100 -0.593 0.000 0.966 14 T CB 0.885 69.452 68.868 -0.501 0.000 1.054 14 T HN 0.298 nan 8.240 nan 0.000 0.533 15 L N 0.592 121.691 121.223 -0.206 0.000 2.042 15 L HA -0.033 4.350 4.340 0.072 0.000 0.210 15 L C 2.053 178.809 176.870 -0.190 0.000 1.076 15 L CA 1.990 56.785 54.840 -0.075 0.000 0.749 15 L CB -1.082 40.885 42.059 -0.153 0.000 0.893 15 L HN 0.706 nan 8.230 nan 0.000 0.432 16 D N -0.492 119.838 120.400 -0.118 0.000 2.117 16 D HA -0.180 4.503 4.640 0.072 0.000 0.197 16 D C 2.092 178.444 176.300 0.086 0.000 0.987 16 D CA 1.330 55.328 54.000 -0.002 0.000 0.829 16 D CB -0.007 40.794 40.800 0.001 0.000 0.961 16 D HN 0.520 nan 8.370 nan 0.000 0.460 17 E N 0.193 120.436 120.200 0.072 0.000 2.077 17 E HA -0.116 4.277 4.350 0.072 0.000 0.193 17 E C 2.307 179.028 176.600 0.202 0.000 0.989 17 E CA 0.528 57.014 56.400 0.144 0.000 0.800 17 E CB -0.003 29.786 29.700 0.148 0.000 0.746 17 E HN 0.318 nan 8.360 nan 0.000 0.452 18 I N 0.140 120.816 120.570 0.176 0.000 2.315 18 I HA -0.240 3.973 4.170 0.072 0.000 0.248 18 I C 1.998 178.334 176.117 0.365 0.000 1.117 18 I CA 0.790 62.210 61.300 0.200 0.000 1.404 18 I CB -0.160 37.933 38.000 0.154 0.000 1.071 18 I HN 0.117 nan 8.210 nan 0.000 0.419 19 Y N 1.109 121.494 120.300 0.141 0.000 2.242 19 Y HA -0.222 4.349 4.550 0.035 0.000 0.291 19 Y C 2.375 178.303 175.900 0.048 0.000 1.137 19 Y CA 0.739 58.914 58.100 0.126 0.000 1.181 19 Y CB -0.911 37.661 38.460 0.187 0.000 0.989 19 Y HN 0.228 nan 8.280 nan 0.000 0.527 20 D N -0.674 119.862 120.400 0.228 0.000 2.117 20 D HA -0.187 4.496 4.640 0.072 0.000 0.198 20 D C 2.134 178.464 176.300 0.050 0.000 0.982 20 D CA 0.939 55.006 54.000 0.112 0.000 0.828 20 D CB -0.794 40.077 40.800 0.118 0.000 0.967 20 D HN 0.313 nan 8.370 nan 0.000 0.464 21 F N 1.204 121.106 119.950 -0.079 0.000 2.126 21 F HA -0.220 4.347 4.527 0.066 0.000 0.299 21 F C 2.252 177.932 175.800 -0.201 0.000 1.096 21 F CA 1.386 59.231 58.000 -0.258 0.000 1.255 21 F CB -0.282 38.334 39.000 -0.639 0.000 0.997 21 F HN -0.147 nan 8.300 nan 0.000 0.479 22 M N 0.196 119.686 119.600 -0.183 0.000 2.108 22 M HA -0.243 4.280 4.480 0.072 0.000 0.261 22 M C 1.743 177.826 176.300 -0.361 0.000 1.066 22 M CA 1.986 57.103 55.300 -0.306 0.000 1.107 22 M CB -0.652 31.824 32.600 -0.208 0.000 1.356 22 M HN 0.101 nan 8.290 nan 0.000 0.406 23 D N 0.436 120.674 120.400 -0.271 0.000 2.144 23 D HA -0.057 4.627 4.640 0.072 0.000 0.200 23 D C 2.107 178.268 176.300 -0.232 0.000 0.978 23 D CA 1.097 54.957 54.000 -0.234 0.000 0.833 23 D CB -0.264 40.438 40.800 -0.163 0.000 0.961 23 D HN 0.348 nan 8.370 nan 0.000 0.470 24 L N 0.139 121.206 121.223 -0.259 0.000 2.017 24 L HA -0.173 4.210 4.340 0.072 0.000 0.208 24 L C 2.448 179.150 176.870 -0.280 0.000 1.073 24 L CA 0.547 55.245 54.840 -0.236 0.000 0.745 24 L CB -0.386 41.541 42.059 -0.219 0.000 0.894 24 L HN 0.060 nan 8.230 nan 0.000 0.432 25 L N -0.590 120.360 121.223 -0.456 0.000 2.042 25 L HA -0.181 4.202 4.340 0.072 0.000 0.210 25 L C 2.371 179.143 176.870 -0.163 0.000 1.076 25 L CA 1.501 56.140 54.840 -0.335 0.000 0.749 25 L CB -0.285 41.442 42.059 -0.553 0.000 0.893 25 L HN -0.068 nan 8.230 nan 0.000 0.432 26 V N -0.443 119.336 119.914 -0.225 0.000 2.358 26 V HA -0.281 3.883 4.120 0.072 0.000 0.246 26 V C 2.719 178.730 176.094 -0.138 0.000 1.047 26 V CA 1.551 63.743 62.300 -0.181 0.000 1.035 26 V CB -1.179 30.515 31.823 -0.216 0.000 0.658 26 V HN 0.582 nan 8.190 nan 0.000 0.452 27 A N -0.089 122.641 122.820 -0.150 0.000 1.908 27 A HA -0.262 4.101 4.320 0.072 0.000 0.218 27 A C 2.134 179.627 177.584 -0.152 0.000 1.181 27 A CA 2.050 54.008 52.037 -0.132 0.000 0.627 27 A CB -0.444 18.483 19.000 -0.122 0.000 0.818 27 A HN 0.663 nan 8.150 nan 0.000 0.445 28 E N -1.336 118.751 120.200 -0.189 0.000 2.216 28 E HA -0.052 4.341 4.350 0.072 0.000 0.192 28 E C -0.010 176.213 176.600 -0.628 0.000 0.988 28 E CA 0.761 56.946 56.400 -0.358 0.000 0.834 28 E CB 0.007 29.498 29.700 -0.349 0.000 0.772 28 E HN 0.711 nan 8.360 nan 0.000 0.479 29 H N -0.429 118.586 119.070 -0.092 0.000 2.511 29 H HA 0.126 4.725 4.556 0.071 0.000 0.228 29 H C -1.961 173.308 175.328 -0.098 0.000 1.424 29 H CA -1.412 54.593 56.048 -0.072 0.000 1.321 29 H CB 0.822 30.552 29.762 -0.053 0.000 1.720 29 H HN 0.101 nan 8.280 nan 0.000 0.512 30 P HA -0.194 nan 4.420 nan 0.000 0.219 30 P C 1.548 178.816 177.300 -0.054 0.000 1.146 30 P CA 1.170 64.234 63.100 -0.060 0.000 0.808 30 P CB 0.400 32.058 31.700 -0.070 0.000 0.779 31 Q N -1.100 118.682 119.800 -0.030 0.000 2.389 31 Q HA 0.008 4.391 4.340 0.072 0.000 0.204 31 Q C 1.724 177.687 176.000 -0.061 0.000 0.944 31 Q CA 0.797 56.578 55.803 -0.036 0.000 0.908 31 Q CB -0.913 27.817 28.738 -0.014 0.000 1.002 31 Q HN 0.250 nan 8.270 nan 0.000 0.493 32 L N -0.013 121.178 121.223 -0.054 0.000 2.609 32 L HA 0.304 4.687 4.340 0.072 0.000 0.230 32 L C -0.072 176.695 176.870 -0.173 0.000 1.064 32 L CA 0.326 55.106 54.840 -0.099 0.000 0.873 32 L CB 1.193 43.230 42.059 -0.037 0.000 1.139 32 L HN -0.066 nan 8.230 nan 0.000 0.490 33 V N -0.560 119.230 119.914 -0.206 0.000 2.735 33 V HA 0.728 4.892 4.120 0.072 0.000 0.310 33 V C -0.509 175.398 176.094 -0.311 0.000 1.061 33 V CA -0.609 61.436 62.300 -0.425 0.000 0.913 33 V CB 1.635 33.153 31.823 -0.509 0.000 1.005 33 V HN 0.150 nan 8.190 nan 0.000 0.428 34 S N 2.242 117.737 115.700 -0.342 0.000 2.548 34 S HA 0.632 5.145 4.470 0.072 0.000 0.286 34 S C -0.861 173.605 174.600 -0.224 0.000 1.098 34 S CA -0.972 57.098 58.200 -0.218 0.000 0.930 34 S CB 2.153 65.278 63.200 -0.125 0.000 1.070 34 S HN 0.753 nan 8.310 nan 0.000 0.480 35 K N 2.296 122.585 120.400 -0.185 0.000 2.265 35 K HA 0.548 4.911 4.320 0.072 0.000 0.267 35 K C -1.376 175.182 176.600 -0.070 0.000 0.994 35 K CA -0.514 55.659 56.287 -0.189 0.000 0.860 35 K CB 0.396 32.695 32.500 -0.334 0.000 1.099 35 K HN 0.602 nan 8.250 nan 0.000 0.448 36 L N 3.638 124.878 121.223 0.029 0.000 2.334 36 L HA 0.385 4.768 4.340 0.072 0.000 0.276 36 L C -0.279 176.709 176.870 0.196 0.000 1.014 36 L CA -0.921 53.990 54.840 0.118 0.000 0.815 36 L CB 1.835 43.989 42.059 0.158 0.000 1.268 36 L HN 0.638 nan 8.230 nan 0.000 0.428 37 Q N 3.080 123.001 119.800 0.202 0.000 2.372 37 Q HA 0.332 4.715 4.340 0.072 0.000 0.259 37 Q C 0.361 176.406 176.000 0.075 0.000 0.993 37 Q CA -0.392 55.506 55.803 0.159 0.000 0.854 37 Q CB 1.334 30.154 28.738 0.137 0.000 1.231 37 Q HN 0.785 nan 8.270 nan 0.000 0.462 38 I N 0.446 121.031 120.570 0.025 0.000 3.860 38 I HA 0.563 4.776 4.170 0.072 0.000 0.319 38 I C 0.584 176.726 176.117 0.043 0.000 1.279 38 I CA 0.077 61.399 61.300 0.037 0.000 1.220 38 I CB 0.574 38.541 38.000 -0.055 0.000 1.027 38 I HN 0.557 nan 8.210 nan 0.000 0.428 39 G N 0.932 109.733 108.800 0.001 0.000 2.325 39 G HA2 0.487 4.490 3.960 0.072 0.000 0.295 39 G HA3 0.487 4.490 3.960 0.072 0.000 0.295 39 G C -1.622 173.255 174.900 -0.038 0.000 1.274 39 G CA -1.079 44.021 45.100 -0.000 0.000 0.857 39 G HN 0.107 nan 8.290 nan 0.000 0.499 40 R N -0.024 120.465 120.500 -0.019 0.000 2.686 40 R HA 0.643 5.026 4.340 0.072 0.000 0.283 40 R C 0.390 176.697 176.300 0.011 0.000 0.978 40 R CA -0.380 55.707 56.100 -0.023 0.000 0.897 40 R CB 2.100 32.386 30.300 -0.023 0.000 1.192 40 R HN 0.880 nan 8.270 nan 0.000 0.457 41 S N 0.981 116.701 115.700 0.033 0.000 2.617 41 S HA -0.037 4.476 4.470 0.072 0.000 0.259 41 S C 1.139 175.791 174.600 0.088 0.000 1.301 41 S CA -0.373 57.878 58.200 0.085 0.000 0.984 41 S CB 0.329 63.599 63.200 0.117 0.000 0.954 41 S HN 0.722 nan 8.310 nan 0.000 0.572 42 Y N 1.110 121.424 120.300 0.024 0.000 2.165 42 Y HA -0.116 4.479 4.550 0.074 0.000 0.286 42 Y C 2.043 177.953 175.900 0.016 0.000 1.155 42 Y CA 2.237 60.346 58.100 0.016 0.000 1.164 42 Y CB -0.345 38.126 38.460 0.017 0.000 0.978 42 Y HN 0.808 nan 8.280 nan 0.000 0.513 43 E N -0.597 119.658 120.200 0.091 0.000 2.403 43 E HA 0.162 4.555 4.350 0.072 0.000 0.187 43 E C 1.233 177.827 176.600 -0.011 0.000 1.073 43 E CA 0.425 56.834 56.400 0.014 0.000 0.888 43 E CB -0.191 29.568 29.700 0.098 0.000 1.035 43 E HN 0.661 nan 8.360 nan 0.000 0.471 44 G N 2.237 111.024 108.800 -0.023 0.000 2.143 44 G HA2 -0.338 3.665 3.960 0.072 0.000 0.249 44 G HA3 -0.338 3.665 3.960 0.072 0.000 0.249 44 G C 0.166 175.074 174.900 0.014 0.000 0.981 44 G CA -0.114 44.975 45.100 -0.018 0.000 0.665 44 G HN 0.210 nan 8.290 nan 0.000 0.528 45 R N 1.166 121.693 120.500 0.046 0.000 2.490 45 R HA 0.408 4.791 4.340 0.072 0.000 0.280 45 R C -2.122 174.188 176.300 0.017 0.000 1.077 45 R CA -1.401 54.745 56.100 0.076 0.000 1.065 45 R CB 0.641 31.018 30.300 0.128 0.000 1.003 45 R HN 0.164 nan 8.270 nan 0.000 0.470 46 P HA 0.059 nan 4.420 nan 0.000 0.271 46 P C -0.477 176.572 177.300 -0.419 0.000 1.218 46 P CA 0.223 63.114 63.100 -0.348 0.000 0.780 46 P CB 0.630 31.919 31.700 -0.684 0.000 0.901 47 I N 3.155 123.495 120.570 -0.382 0.000 2.328 47 I HA 0.259 4.472 4.170 0.072 0.000 0.287 47 I C -0.276 175.682 176.117 -0.265 0.000 1.012 47 I CA -0.664 60.517 61.300 -0.199 0.000 1.195 47 I CB 0.375 38.356 38.000 -0.031 0.000 1.350 47 I HN 0.231 nan 8.210 nan 0.000 0.464 48 Y N 5.147 125.418 120.300 -0.050 0.000 2.409 48 Y HA 0.623 5.205 4.550 0.052 0.000 0.339 48 Y C 0.001 175.876 175.900 -0.042 0.000 1.033 48 Y CA -1.097 56.942 58.100 -0.102 0.000 1.094 48 Y CB 1.915 40.224 38.460 -0.251 0.000 1.210 48 Y HN 0.133 nan 8.280 nan 0.000 0.456 49 V N 4.542 124.547 119.914 0.152 0.000 2.604 49 V HA 0.421 4.584 4.120 0.072 0.000 0.305 49 V C -0.450 175.679 176.094 0.058 0.000 1.043 49 V CA -1.061 61.291 62.300 0.088 0.000 0.888 49 V CB 1.993 33.862 31.823 0.077 0.000 0.995 49 V HN 0.562 nan 8.190 nan 0.000 0.429 50 L N 4.370 125.617 121.223 0.039 0.000 2.292 50 L HA 0.547 4.930 4.340 0.072 0.000 0.284 50 L C 0.108 176.893 176.870 -0.141 0.000 1.065 50 L CA -0.299 54.478 54.840 -0.104 0.000 0.806 50 L CB 1.196 43.194 42.059 -0.101 0.000 1.175 50 L HN 0.576 nan 8.230 nan 0.000 0.431 51 K N 3.563 123.760 120.400 -0.338 0.000 2.265 51 K HA 0.462 4.825 4.320 0.072 0.000 0.267 51 K C -1.479 174.779 176.600 -0.569 0.000 0.994 51 K CA -0.482 55.514 56.287 -0.484 0.000 0.860 51 K CB 0.866 33.123 32.500 -0.406 0.000 1.099 51 K HN 0.247 nan 8.250 nan 0.000 0.448 52 F N 2.205 121.978 119.950 -0.294 0.000 2.411 52 F HA 0.379 4.950 4.527 0.073 0.000 0.352 52 F C 0.341 175.981 175.800 -0.267 0.000 1.123 52 F CA -0.322 57.555 58.000 -0.205 0.000 1.044 52 F CB 2.024 40.947 39.000 -0.128 0.000 1.135 52 F HN 0.413 nan 8.300 nan 0.000 0.461 53 S N 0.664 116.291 115.700 -0.122 0.000 2.537 53 S HA 0.407 4.921 4.470 0.072 0.000 0.271 53 S C 0.127 174.620 174.600 -0.178 0.000 1.148 53 S CA -0.316 57.797 58.200 -0.146 0.000 0.868 53 S CB 1.297 64.424 63.200 -0.121 0.000 1.115 53 S HN 0.706 nan 8.310 nan 0.000 0.461 54 T N 0.426 114.869 114.554 -0.185 0.000 3.134 54 T HA 0.631 5.025 4.350 0.072 0.000 0.260 54 T C 1.077 175.722 174.700 -0.092 0.000 1.027 54 T CA 0.654 62.643 62.100 -0.185 0.000 0.913 54 T CB -0.206 68.525 68.868 -0.229 0.000 1.046 54 T HN 1.700 nan 8.240 nan 0.000 0.553 55 G N -0.079 108.679 108.800 -0.070 0.000 2.255 55 G HA2 0.439 4.442 3.960 0.072 0.000 0.216 55 G HA3 0.439 4.442 3.960 0.072 0.000 0.216 55 G C 0.155 175.043 174.900 -0.021 0.000 1.307 55 G CA -0.165 44.912 45.100 -0.037 0.000 1.162 55 G HN 1.684 nan 8.290 nan 0.000 0.494 56 G N -1.398 107.394 108.800 -0.013 0.000 2.796 56 G HA2 0.356 4.359 3.960 0.072 0.000 0.226 56 G HA3 0.356 4.359 3.960 0.072 0.000 0.226 56 G C 0.164 175.064 174.900 -0.000 0.000 1.381 56 G CA 0.965 46.061 45.100 -0.006 0.000 0.867 56 G HN 2.257 nan 8.290 nan 0.000 0.552 57 S N -0.422 115.277 115.700 -0.003 0.000 2.605 57 S HA 0.533 5.046 4.470 0.072 0.000 0.308 57 S C 0.418 175.004 174.600 -0.022 0.000 1.113 57 S CA 0.615 58.809 58.200 -0.009 0.000 1.049 57 S CB 0.826 64.016 63.200 -0.015 0.000 1.001 57 S HN 1.874 nan 8.310 nan 0.000 0.480 58 N N 2.720 121.400 118.700 -0.033 0.000 2.689 58 N HA -0.174 4.609 4.740 0.072 0.000 0.263 58 N C -0.276 175.214 175.510 -0.033 0.000 0.987 58 N CA 0.708 53.699 53.050 -0.099 0.000 0.782 58 N CB -0.823 37.524 38.487 -0.233 0.000 0.903 58 N HN 0.640 nan 8.380 nan 0.000 0.547 59 R N 0.720 121.244 120.500 0.041 0.000 2.738 59 R HA 0.200 4.584 4.340 0.072 0.000 0.268 59 R C -1.901 174.458 176.300 0.098 0.000 1.062 59 R CA -1.089 55.042 56.100 0.053 0.000 1.158 59 R CB 0.142 30.471 30.300 0.049 0.000 1.046 59 R HN 0.217 nan 8.270 nan 0.000 0.493 60 P HA 0.026 nan 4.420 nan 0.000 0.267 60 P C -1.291 176.061 177.300 0.086 0.000 1.200 60 P CA 0.202 63.354 63.100 0.086 0.000 0.772 60 P CB 0.941 32.688 31.700 0.079 0.000 0.855 61 A N 2.988 125.816 122.820 0.013 0.000 2.485 61 A HA 0.790 5.153 4.320 0.072 0.000 0.292 61 A C -0.894 176.857 177.584 0.279 0.000 1.147 61 A CA -0.811 51.254 52.037 0.047 0.000 0.750 61 A CB 1.096 19.869 19.000 -0.379 0.000 1.331 61 A HN 0.425 nan 8.150 nan 0.000 0.419 62 I N 1.016 121.868 120.570 0.469 0.000 2.406 62 I HA 0.312 4.525 4.170 0.072 0.000 0.290 62 I C -0.722 175.873 176.117 0.796 0.000 0.999 62 I CA -0.223 61.422 61.300 0.575 0.000 1.124 62 I CB 1.556 39.765 38.000 0.348 0.000 1.289 62 I HN 0.752 nan 8.210 nan 0.000 0.441 63 W N 8.397 130.011 121.300 0.523 0.000 2.433 63 W HA 0.696 5.397 4.660 0.069 0.000 0.315 63 W C -1.776 174.791 176.519 0.080 0.000 1.087 63 W CA -0.709 56.769 57.345 0.221 0.000 1.205 63 W CB 1.310 30.572 29.460 -0.330 0.000 1.288 63 W HN 0.314 nan 8.180 nan 0.000 0.504 64 I N 5.653 125.852 120.570 -0.619 0.000 2.512 64 I HA 0.135 4.348 4.170 0.072 0.000 0.287 64 I C -1.009 174.732 176.117 -0.628 0.000 1.069 64 I CA -0.562 60.524 61.300 -0.356 0.000 1.056 64 I CB 2.057 40.094 38.000 0.061 0.000 1.229 64 I HN 0.339 nan 8.210 nan 0.000 0.429 65 D N 6.526 126.732 120.400 -0.324 0.000 2.457 65 D HA 0.804 5.488 4.640 0.072 0.000 0.240 65 D C -1.086 175.212 176.300 -0.003 0.000 1.041 65 D CA -0.507 53.416 54.000 -0.129 0.000 0.861 65 D CB 2.071 42.986 40.800 0.192 0.000 1.394 65 D HN 0.243 nan 8.370 nan 0.000 0.473 66 L N 0.403 121.616 121.223 -0.016 0.000 2.376 66 L HA 0.740 5.123 4.340 0.072 0.000 0.258 66 L C 1.118 177.964 176.870 -0.040 0.000 1.013 66 L CA -0.593 54.224 54.840 -0.037 0.000 0.822 66 L CB 2.215 44.232 42.059 -0.069 0.000 1.388 66 L HN 0.840 nan 8.230 nan 0.000 0.413 67 G N 0.765 109.533 108.800 -0.054 0.000 2.153 67 G HA2 -0.303 3.700 3.960 0.072 0.000 0.252 67 G HA3 -0.303 3.700 3.960 0.072 0.000 0.252 67 G C 0.819 175.730 174.900 0.017 0.000 0.994 67 G CA 0.715 45.804 45.100 -0.019 0.000 0.698 67 G HN 0.709 nan 8.290 nan 0.000 0.521 68 I N -0.366 120.169 120.570 -0.059 0.000 2.361 68 I HA -0.012 4.201 4.170 0.072 0.000 0.251 68 I C 1.142 177.266 176.117 0.013 0.000 1.133 68 I CA 1.022 62.313 61.300 -0.016 0.000 1.413 68 I CB 0.085 38.065 38.000 -0.033 0.000 1.073 68 I HN 0.450 nan 8.210 nan 0.000 0.424 69 H N -0.356 118.766 119.070 0.086 0.000 2.597 69 H HA 0.155 4.754 4.556 0.071 0.000 0.303 69 H C 1.481 176.890 175.328 0.135 0.000 1.057 69 H CA -0.059 56.051 56.048 0.103 0.000 1.261 69 H CB 1.103 30.932 29.762 0.112 0.000 1.397 69 H HN 0.176 nan 8.280 nan 0.000 0.461 70 S N 3.611 119.508 115.700 0.328 0.000 2.383 70 S HA -0.283 4.230 4.470 0.072 0.000 0.229 70 S C 1.952 176.843 174.600 0.485 0.000 1.030 70 S CA 1.225 59.688 58.200 0.438 0.000 1.002 70 S CB -0.138 63.387 63.200 0.542 0.000 0.829 70 S HN 0.753 nan 8.310 nan 0.000 0.467 71 R N 1.740 122.372 120.500 0.219 0.000 2.280 71 R HA 0.113 4.497 4.340 0.072 0.000 0.207 71 R C 0.233 176.561 176.300 0.047 0.000 1.043 71 R CA 0.867 56.960 56.100 -0.012 0.000 1.006 71 R CB -0.581 29.517 30.300 -0.337 0.000 0.885 71 R HN 0.437 nan 8.270 nan 0.000 0.467 72 E N 1.065 121.407 120.200 0.237 0.000 2.346 72 E HA -0.036 4.357 4.350 0.072 0.000 0.317 72 E C -0.266 176.602 176.600 0.446 0.000 1.404 72 E CA -0.499 56.120 56.400 0.366 0.000 1.534 72 E CB -0.064 29.851 29.700 0.360 0.000 1.309 72 E HN 0.353 nan 8.360 nan 0.000 0.499 73 W N 0.493 121.879 121.300 0.144 0.000 2.341 73 W HA -0.205 4.501 4.660 0.077 0.000 0.283 73 W C 1.819 178.482 176.519 0.240 0.000 1.215 73 W CA 0.328 57.747 57.345 0.123 0.000 1.211 73 W CB -0.480 28.846 29.460 -0.223 0.000 1.131 73 W HN 0.428 nan 8.180 nan 0.000 0.552 74 I N 1.019 121.875 120.570 0.477 0.000 2.454 74 I HA -0.273 3.940 4.170 0.072 0.000 0.254 74 I C 2.573 178.824 176.117 0.224 0.000 1.156 74 I CA 2.388 63.928 61.300 0.399 0.000 1.433 74 I CB -0.936 37.250 38.000 0.310 0.000 1.082 74 I HN 0.039 nan 8.210 nan 0.000 0.432 75 T N -2.030 112.643 114.554 0.198 0.000 2.770 75 T HA -0.196 4.197 4.350 0.072 0.000 0.263 75 T C 1.829 176.521 174.700 -0.015 0.000 1.039 75 T CA 1.407 63.546 62.100 0.066 0.000 1.142 75 T CB -0.563 68.348 68.868 0.071 0.000 0.868 75 T HN 0.368 nan 8.240 nan 0.000 0.435 76 Q N 1.527 121.324 119.800 -0.004 0.000 2.124 76 Q HA 0.261 4.645 4.340 0.072 0.000 0.202 76 Q C 2.695 178.670 176.000 -0.041 0.000 0.977 76 Q CA 1.613 57.348 55.803 -0.113 0.000 0.850 76 Q CB -0.783 27.750 28.738 -0.342 0.000 0.901 76 Q HN 0.742 nan 8.270 nan 0.000 0.429 77 A N -0.024 122.843 122.820 0.080 0.000 1.902 77 A HA -0.200 4.163 4.320 0.072 0.000 0.217 77 A C 2.240 179.830 177.584 0.009 0.000 1.181 77 A CA 1.934 54.032 52.037 0.101 0.000 0.623 77 A CB -0.961 18.143 19.000 0.174 0.000 0.818 77 A HN 0.366 nan 8.150 nan 0.000 0.443 78 T N -0.335 114.162 114.554 -0.095 0.000 2.821 78 T HA -0.017 4.376 4.350 0.072 0.000 0.267 78 T C 1.927 176.343 174.700 -0.473 0.000 1.046 78 T CA 1.345 63.259 62.100 -0.310 0.000 1.139 78 T CB -0.513 68.098 68.868 -0.428 0.000 0.871 78 T HN 0.592 nan 8.240 nan 0.000 0.454 79 G N 0.971 109.568 108.800 -0.338 0.000 2.418 79 G HA2 -0.161 3.843 3.960 0.072 0.000 0.217 79 G HA3 -0.161 3.843 3.960 0.072 0.000 0.217 79 G C 1.695 176.515 174.900 -0.133 0.000 1.158 79 G CA 0.751 45.697 45.100 -0.257 0.000 0.771 79 G HN 0.423 nan 8.290 nan 0.000 0.545 80 V N -0.474 119.363 119.914 -0.129 0.000 2.295 80 V HA -0.165 3.998 4.120 0.072 0.000 0.246 80 V C 2.251 178.295 176.094 -0.083 0.000 1.049 80 V CA 1.907 64.051 62.300 -0.261 0.000 1.024 80 V CB -0.574 30.976 31.823 -0.455 0.000 0.648 80 V HN 0.628 nan 8.190 nan 0.000 0.447 81 W N -0.068 121.153 121.300 -0.131 0.000 2.355 81 W HA -0.203 4.499 4.660 0.070 0.000 0.309 81 W C 2.259 178.640 176.519 -0.230 0.000 1.206 81 W CA 1.548 58.805 57.345 -0.147 0.000 1.284 81 W CB -0.308 29.086 29.460 -0.109 0.000 1.145 81 W HN 0.212 nan 8.180 nan 0.000 0.502 82 F N 0.718 120.553 119.950 -0.191 0.000 2.126 82 F HA -0.201 4.369 4.527 0.072 0.000 0.299 82 F C 2.538 177.536 175.800 -1.336 0.000 1.096 82 F CA 1.462 58.995 58.000 -0.778 0.000 1.255 82 F CB -1.751 36.858 39.000 -0.651 0.000 0.997 82 F HN 0.010 nan 8.300 nan 0.000 0.479 83 A N -0.269 122.235 122.820 -0.527 0.000 1.883 83 A HA -0.272 4.091 4.320 0.072 0.000 0.217 83 A C 2.253 179.679 177.584 -0.263 0.000 1.186 83 A CA 2.192 54.055 52.037 -0.289 0.000 0.624 83 A CB -0.700 18.456 19.000 0.260 0.000 0.822 83 A HN 0.243 nan 8.150 nan 0.000 0.444 84 K N 0.266 120.526 120.400 -0.234 0.000 2.026 84 K HA -0.160 4.203 4.320 0.072 0.000 0.208 84 K C 1.998 178.242 176.600 -0.593 0.000 1.048 84 K CA 2.088 58.189 56.287 -0.310 0.000 0.929 84 K CB -0.292 31.991 32.500 -0.361 0.000 0.713 84 K HN 0.289 nan 8.250 nan 0.000 0.439 85 K N -0.198 119.618 120.400 -0.974 0.000 2.103 85 K HA -0.110 4.253 4.320 0.072 0.000 0.207 85 K C 1.815 177.928 176.600 -0.813 0.000 1.048 85 K CA 1.553 57.168 56.287 -1.121 0.000 0.930 85 K CB -0.511 30.980 32.500 -1.682 0.000 0.716 85 K HN 0.114 nan 8.250 nan 0.000 0.444 86 F N 1.009 120.432 119.950 -0.879 0.000 2.126 86 F HA -0.165 4.405 4.527 0.072 0.000 0.299 86 F C 2.518 178.173 175.800 -0.242 0.000 1.096 86 F CA 1.747 59.311 58.000 -0.726 0.000 1.255 86 F CB -1.706 36.781 39.000 -0.854 0.000 0.997 86 F HN 0.321 nan 8.300 nan 0.000 0.479 87 T N -2.676 111.826 114.554 -0.087 0.000 2.951 87 T HA -0.099 4.295 4.350 0.072 0.000 0.268 87 T C 1.670 176.279 174.700 -0.152 0.000 1.073 87 T CA 1.274 63.256 62.100 -0.196 0.000 1.134 87 T CB -0.327 68.141 68.868 -0.666 0.000 0.884 87 T HN 0.343 nan 8.240 nan 0.000 0.479 88 E N 0.845 120.930 120.200 -0.192 0.000 2.076 88 E HA -0.056 4.337 4.350 0.072 0.000 0.190 88 E C 1.683 178.244 176.600 -0.065 0.000 0.979 88 E CA 1.062 57.376 56.400 -0.145 0.000 0.807 88 E CB -0.005 29.540 29.700 -0.257 0.000 0.761 88 E HN 0.447 nan 8.360 nan 0.000 0.454 89 D N -0.444 119.912 120.400 -0.074 0.000 2.323 89 D HA -0.069 4.614 4.640 0.072 0.000 0.209 89 D C -0.104 176.355 176.300 0.265 0.000 0.973 89 D CA 0.300 54.329 54.000 0.049 0.000 0.874 89 D CB -0.025 40.724 40.800 -0.085 0.000 0.930 89 D HN 0.078 nan 8.370 nan 0.000 0.521 90 Y N 0.568 121.018 120.300 0.250 0.000 2.569 90 Y HA 0.322 4.916 4.550 0.073 0.000 0.332 90 Y C 1.506 177.463 175.900 0.095 0.000 1.120 90 Y CA 0.857 59.082 58.100 0.209 0.000 1.416 90 Y CB 0.352 38.906 38.460 0.158 0.000 1.210 90 Y HN 0.164 nan 8.280 nan 0.000 0.528 91 G N 4.230 112.645 108.800 -0.641 0.000 2.195 91 G HA2 -0.257 3.746 3.960 0.072 0.000 0.246 91 G HA3 -0.257 3.746 3.960 0.072 0.000 0.246 91 G C 0.835 175.630 174.900 -0.175 0.000 0.984 91 G CA 0.512 45.345 45.100 -0.444 0.000 0.633 91 G HN 0.537 nan 8.290 nan 0.000 0.525 92 Q N -0.197 119.552 119.800 -0.085 0.000 2.548 92 Q HA 0.186 4.569 4.340 0.072 0.000 0.230 92 Q C 0.445 176.443 176.000 -0.003 0.000 0.899 92 Q CA 0.915 56.700 55.803 -0.029 0.000 0.936 92 Q CB 0.284 29.019 28.738 -0.005 0.000 1.114 92 Q HN 0.569 nan 8.270 nan 0.000 0.606 93 D N 1.706 122.132 120.400 0.044 0.000 2.317 93 D HA 0.154 4.837 4.640 0.072 0.000 0.234 93 D C -1.870 174.466 176.300 0.061 0.000 1.112 93 D CA -2.007 52.044 54.000 0.085 0.000 0.840 93 D CB 1.823 42.728 40.800 0.175 0.000 1.078 93 D HN -0.187 nan 8.370 nan 0.000 0.486 94 P HA -0.157 nan 4.420 nan 0.000 0.215 94 P C 1.244 178.546 177.300 0.004 0.000 1.153 94 P CA 0.723 63.817 63.100 -0.009 0.000 0.853 94 P CB 0.233 31.926 31.700 -0.012 0.000 0.788 95 S N -1.887 113.837 115.700 0.040 0.000 2.355 95 S HA -0.140 4.373 4.470 0.072 0.000 0.222 95 S C 1.764 176.411 174.600 0.077 0.000 1.031 95 S CA 0.732 58.955 58.200 0.038 0.000 0.993 95 S CB -1.044 62.171 63.200 0.025 0.000 0.859 95 S HN -0.014 nan 8.310 nan 0.000 0.453 96 F N 2.375 122.340 119.950 0.024 0.000 2.171 96 F HA -0.054 4.516 4.527 0.071 0.000 0.300 96 F C 2.359 178.205 175.800 0.077 0.000 1.090 96 F CA 1.972 60.017 58.000 0.075 0.000 1.293 96 F CB -1.024 38.096 39.000 0.199 0.000 1.013 96 F HN 0.183 nan 8.300 nan 0.000 0.486 97 T N 0.510 115.040 114.554 -0.041 0.000 2.746 97 T HA -0.185 4.208 4.350 0.072 0.000 0.267 97 T C 2.243 176.880 174.700 -0.105 0.000 1.039 97 T CA 1.453 63.459 62.100 -0.158 0.000 1.142 97 T CB -0.867 67.832 68.868 -0.282 0.000 0.866 97 T HN 0.353 nan 8.240 nan 0.000 0.444 98 A N 0.838 123.604 122.820 -0.091 0.000 1.933 98 A HA -0.019 4.345 4.320 0.072 0.000 0.218 98 A C 2.267 179.792 177.584 -0.100 0.000 1.175 98 A CA 1.154 53.148 52.037 -0.071 0.000 0.628 98 A CB -0.752 18.215 19.000 -0.055 0.000 0.814 98 A HN 0.518 nan 8.150 nan 0.000 0.444 99 I N -1.202 119.268 120.570 -0.166 0.000 2.163 99 I HA -0.213 4.000 4.170 0.072 0.000 0.240 99 I C 2.269 178.239 176.117 -0.244 0.000 1.081 99 I CA 0.977 62.159 61.300 -0.196 0.000 1.353 99 I CB -0.195 37.679 38.000 -0.210 0.000 1.054 99 I HN 0.277 nan 8.210 nan 0.000 0.407 100 L N 0.372 121.352 121.223 -0.404 0.000 2.275 100 L HA -0.192 4.191 4.340 0.072 0.000 0.215 100 L C 1.701 178.472 176.870 -0.164 0.000 1.119 100 L CA 1.766 56.395 54.840 -0.351 0.000 0.790 100 L CB -0.793 40.945 42.059 -0.534 0.000 0.919 100 L HN 0.194 nan 8.230 nan 0.000 0.443 101 D N -1.767 118.605 120.400 -0.047 0.000 2.312 101 D HA -0.044 4.639 4.640 0.072 0.000 0.211 101 D C 1.874 178.156 176.300 -0.030 0.000 0.964 101 D CA 0.867 54.870 54.000 0.005 0.000 0.877 101 D CB 0.429 41.258 40.800 0.049 0.000 0.924 101 D HN 0.246 nan 8.370 nan 0.000 0.515 102 S N -1.344 114.326 115.700 -0.050 0.000 2.589 102 S HA 0.281 4.794 4.470 0.072 0.000 0.235 102 S C 0.605 175.188 174.600 -0.027 0.000 1.051 102 S CA -0.226 57.954 58.200 -0.034 0.000 0.978 102 S CB 1.383 64.565 63.200 -0.031 0.000 0.929 102 S HN 0.056 nan 8.310 nan 0.000 0.523 103 M N 1.187 120.758 119.600 -0.048 0.000 2.619 103 M HA 0.473 4.996 4.480 0.072 0.000 0.297 103 M C -1.799 174.482 176.300 -0.031 0.000 1.229 103 M CA -0.777 54.515 55.300 -0.014 0.000 0.860 103 M CB 1.873 34.471 32.600 -0.002 0.000 1.741 103 M HN -0.147 nan 8.290 nan 0.000 0.462 104 D N 1.526 121.950 120.400 0.039 0.000 2.217 104 D HA 0.657 5.340 4.640 0.072 0.000 0.248 104 D C -0.927 175.409 176.300 0.060 0.000 1.008 104 D CA -0.122 53.884 54.000 0.009 0.000 0.914 104 D CB 1.806 42.648 40.800 0.070 0.000 1.182 104 D HN 0.386 nan 8.370 nan 0.000 0.451 105 I N 1.355 121.904 120.570 -0.035 0.000 2.436 105 I HA 0.311 4.525 4.170 0.072 0.000 0.289 105 I C -0.793 175.378 176.117 0.089 0.000 1.010 105 I CA -0.760 60.603 61.300 0.106 0.000 1.098 105 I CB 1.176 39.121 38.000 -0.091 0.000 1.266 105 I HN 0.063 nan 8.210 nan 0.000 0.434 106 F N 6.692 126.851 119.950 0.349 0.000 2.426 106 F HA 0.501 5.070 4.527 0.069 0.000 0.348 106 F C -0.357 175.436 175.800 -0.012 0.000 1.124 106 F CA -0.681 57.489 58.000 0.283 0.000 1.008 106 F CB 1.614 40.938 39.000 0.540 0.000 1.139 106 F HN 0.215 nan 8.300 nan 0.000 0.452 107 L N 3.974 125.290 121.223 0.157 0.000 2.343 107 L HA 0.445 4.828 4.340 0.072 0.000 0.278 107 L C -0.611 176.209 176.870 -0.084 0.000 0.996 107 L CA -0.318 54.543 54.840 0.034 0.000 0.831 107 L CB 1.532 43.799 42.059 0.348 0.000 1.232 107 L HN 0.630 nan 8.230 nan 0.000 0.413 108 E N 4.828 124.862 120.200 -0.276 0.000 2.070 108 E HA 0.252 4.645 4.350 0.072 0.000 0.261 108 E C 0.496 177.075 176.600 -0.034 0.000 0.926 108 E CA -0.188 56.140 56.400 -0.120 0.000 0.760 108 E CB 0.717 30.342 29.700 -0.125 0.000 1.133 108 E HN 0.803 nan 8.360 nan 0.000 0.420 109 I N 2.932 123.517 120.570 0.025 0.000 2.315 109 I HA -0.106 4.107 4.170 0.072 0.000 0.248 109 I C 0.421 176.519 176.117 -0.031 0.000 1.117 109 I CA 0.651 61.953 61.300 0.003 0.000 1.404 109 I CB 0.334 38.355 38.000 0.035 0.000 1.071 109 I HN 0.292 nan 8.210 nan 0.000 0.419 110 V N 0.980 120.916 119.914 0.036 0.000 2.320 110 V HA 0.128 4.291 4.120 0.072 0.000 0.268 110 V C 0.803 176.951 176.094 0.090 0.000 1.021 110 V CA -0.195 62.098 62.300 -0.011 0.000 0.813 110 V CB 0.679 32.505 31.823 0.004 0.000 1.054 110 V HN 0.165 nan 8.190 nan 0.000 0.444 111 T N 1.215 115.820 114.554 0.084 0.000 2.951 111 T HA -0.086 4.307 4.350 0.072 0.000 0.268 111 T C 0.957 175.751 174.700 0.157 0.000 1.073 111 T CA 1.366 63.556 62.100 0.149 0.000 1.134 111 T CB -0.137 68.837 68.868 0.176 0.000 0.884 111 T HN 0.662 nan 8.240 nan 0.000 0.479 112 N N 1.024 119.817 118.700 0.154 0.000 2.841 112 N HA 0.158 4.941 4.740 0.072 0.000 0.257 112 N C -2.365 173.287 175.510 0.237 0.000 1.396 112 N CA -1.932 51.235 53.050 0.196 0.000 0.823 112 N CB 1.516 40.135 38.487 0.219 0.000 1.162 112 N HN -0.047 nan 8.380 nan 0.000 0.503 113 P HA -0.070 nan 4.420 nan 0.000 0.217 113 P C 0.382 177.840 177.300 0.262 0.000 1.150 113 P CA 1.067 64.313 63.100 0.242 0.000 0.832 113 P CB 0.405 32.228 31.700 0.206 0.000 0.787 114 D N -0.219 120.317 120.400 0.226 0.000 2.117 114 D HA -0.079 4.604 4.640 0.072 0.000 0.198 114 D C 2.318 178.765 176.300 0.245 0.000 0.982 114 D CA 1.664 55.784 54.000 0.201 0.000 0.828 114 D CB -1.171 39.730 40.800 0.168 0.000 0.967 114 D HN 0.177 nan 8.370 nan 0.000 0.464 115 G N -0.005 108.991 108.800 0.326 0.000 2.408 115 G HA2 -0.255 3.749 3.960 0.072 0.000 0.217 115 G HA3 -0.255 3.749 3.960 0.072 0.000 0.217 115 G C 1.438 176.658 174.900 0.533 0.000 1.150 115 G CA 0.116 45.502 45.100 0.477 0.000 0.776 115 G HN 0.179 nan 8.290 nan 0.000 0.542 116 F N 2.515 122.652 119.950 0.312 0.000 2.102 116 F HA 0.054 4.619 4.527 0.063 0.000 0.298 116 F C 2.770 178.786 175.800 0.359 0.000 1.105 116 F CA 1.063 59.256 58.000 0.320 0.000 1.239 116 F CB -0.448 38.672 39.000 0.201 0.000 0.991 116 F HN 0.222 nan 8.300 nan 0.000 0.474 117 A N -0.390 122.576 122.820 0.243 0.000 1.933 117 A HA -0.238 4.125 4.320 0.072 0.000 0.218 117 A C 2.180 179.855 177.584 0.152 0.000 1.175 117 A CA 1.608 53.707 52.037 0.103 0.000 0.628 117 A CB -1.624 17.438 19.000 0.102 0.000 0.814 117 A HN 0.466 nan 8.150 nan 0.000 0.444 118 F N 1.848 121.818 119.950 0.035 0.000 2.171 118 F HA -0.174 4.392 4.527 0.066 0.000 0.300 118 F C 2.757 178.569 175.800 0.020 0.000 1.090 118 F CA 2.200 60.173 58.000 -0.045 0.000 1.293 118 F CB -0.447 38.415 39.000 -0.230 0.000 1.013 118 F HN 0.372 nan 8.300 nan 0.000 0.486 119 T N -3.365 111.320 114.554 0.218 0.000 2.915 119 T HA -0.194 4.199 4.350 0.072 0.000 0.269 119 T C 1.940 176.639 174.700 -0.002 0.000 1.071 119 T CA 1.628 63.809 62.100 0.134 0.000 1.132 119 T CB -0.662 68.406 68.868 0.333 0.000 0.878 119 T HN 0.402 nan 8.240 nan 0.000 0.479 120 H N 1.139 120.225 119.070 0.027 0.000 2.415 120 H HA 0.128 4.731 4.556 0.079 0.000 0.297 120 H C 2.899 178.176 175.328 -0.085 0.000 1.048 120 H CA 1.678 57.722 56.048 -0.006 0.000 1.365 120 H CB 0.090 29.747 29.762 -0.176 0.000 1.421 120 H HN 0.635 nan 8.280 nan 0.000 0.533 121 S N -0.123 115.551 115.700 -0.043 0.000 2.421 121 S HA -0.013 4.500 4.470 0.072 0.000 0.224 121 S C 1.670 176.109 174.600 -0.269 0.000 1.035 121 S CA 0.439 58.559 58.200 -0.134 0.000 0.953 121 S CB 0.383 63.513 63.200 -0.118 0.000 0.810 121 S HN 0.293 nan 8.310 nan 0.000 0.497 122 Q N 0.163 119.649 119.800 -0.523 0.000 2.527 122 Q HA 0.344 4.727 4.340 0.072 0.000 0.252 122 Q C -0.417 175.282 176.000 -0.503 0.000 0.827 122 Q CA 0.207 55.638 55.803 -0.620 0.000 0.979 122 Q CB 0.050 28.080 28.738 -1.180 0.000 1.248 122 Q HN 0.537 nan 8.270 nan 0.000 0.578 123 N N 0.912 119.283 118.700 -0.548 0.000 2.581 123 N HA 0.147 4.930 4.740 0.072 0.000 0.279 123 N C 0.105 175.594 175.510 -0.035 0.000 1.124 123 N CA -0.007 52.952 53.050 -0.152 0.000 0.833 123 N CB 1.534 40.079 38.487 0.098 0.000 1.338 123 N HN -0.141 nan 8.380 nan 0.000 0.533 124 R N 3.163 123.588 120.500 -0.124 0.000 2.170 124 R HA 0.078 4.462 4.340 0.072 0.000 0.242 124 R C 0.671 176.849 176.300 -0.204 0.000 1.145 124 R CA 1.610 57.564 56.100 -0.243 0.000 0.984 124 R CB -0.297 29.796 30.300 -0.344 0.000 0.869 124 R HN 0.705 nan 8.270 nan 0.000 0.455 125 L N -0.263 120.918 121.223 -0.069 0.000 2.653 125 L HA 0.172 4.555 4.340 0.072 0.000 0.231 125 L C 0.332 177.199 176.870 -0.006 0.000 1.153 125 L CA -0.694 54.093 54.840 -0.089 0.000 0.933 125 L CB -0.214 41.807 42.059 -0.063 0.000 1.175 125 L HN 0.224 nan 8.230 nan 0.000 0.473 126 W N 2.329 123.628 121.300 -0.001 0.000 2.264 126 W HA -0.036 4.669 4.660 0.075 0.000 0.331 126 W C 1.073 177.608 176.519 0.027 0.000 1.364 126 W CA 0.368 57.765 57.345 0.087 0.000 1.253 126 W CB 0.712 30.362 29.460 0.317 0.000 1.215 126 W HN 0.230 nan 8.180 nan 0.000 0.561 127 R N 3.633 123.729 120.500 -0.673 0.000 2.191 127 R HA 0.069 4.452 4.340 0.072 0.000 0.196 127 R C 0.613 176.737 176.300 -0.293 0.000 0.991 127 R CA 0.357 56.198 56.100 -0.432 0.000 1.075 127 R CB 0.183 30.176 30.300 -0.511 0.000 1.040 127 R HN 0.327 nan 8.270 nan 0.000 0.526 128 K N 0.711 120.720 120.400 -0.651 0.000 2.318 128 K HA 0.112 4.476 4.320 0.072 0.000 0.243 128 K C 0.434 177.197 176.600 0.273 0.000 1.047 128 K CA 0.137 56.333 56.287 -0.152 0.000 0.937 128 K CB 0.673 33.026 32.500 -0.244 0.000 1.225 128 K HN 0.129 nan 8.250 nan 0.000 0.506 129 T N -1.006 113.694 114.554 0.245 0.000 2.801 129 T HA 0.175 4.568 4.350 0.072 0.000 0.324 129 T C 0.801 175.674 174.700 0.288 0.000 1.088 129 T CA -0.411 61.835 62.100 0.244 0.000 0.975 129 T CB 0.429 69.360 68.868 0.105 0.000 1.316 129 T HN 0.344 nan 8.240 nan 0.000 0.533 130 R N 0.478 121.020 120.500 0.070 0.000 2.629 130 R HA 0.267 4.650 4.340 0.072 0.000 0.386 130 R C 0.477 176.574 176.300 -0.338 0.000 1.071 130 R CA -0.239 55.796 56.100 -0.107 0.000 1.104 130 R CB -0.223 29.992 30.300 -0.142 0.000 1.370 130 R HN 0.850 nan 8.270 nan 0.000 0.574 131 S N -0.484 114.893 115.700 -0.538 0.000 2.572 131 S HA 0.252 4.765 4.470 0.072 0.000 0.279 131 S C 0.598 174.850 174.600 -0.580 0.000 1.341 131 S CA -0.539 56.959 58.200 -1.170 0.000 1.043 131 S CB 1.750 64.487 63.200 -0.771 0.000 0.887 131 S HN -0.078 nan 8.310 nan 0.000 0.516 132 V N 3.202 122.793 119.914 -0.539 0.000 2.406 132 V HA 0.263 4.427 4.120 0.072 0.000 0.272 132 V C 0.393 176.446 176.094 -0.068 0.000 1.043 132 V CA -0.500 61.715 62.300 -0.141 0.000 0.915 132 V CB 1.113 32.951 31.823 0.024 0.000 0.988 132 V HN 1.053 nan 8.190 nan 0.000 0.466 133 T N 4.119 118.653 114.554 -0.034 0.000 2.723 133 T HA 0.074 4.468 4.350 0.072 0.000 0.297 133 T C 1.371 176.075 174.700 0.007 0.000 0.925 133 T CA 0.419 62.524 62.100 0.008 0.000 1.030 133 T CB 1.237 70.100 68.868 -0.008 0.000 0.905 133 T HN 0.836 nan 8.240 nan 0.000 0.502 134 S N 3.373 119.091 115.700 0.031 0.000 2.414 134 S HA -0.179 4.334 4.470 0.072 0.000 0.238 134 S C 1.768 176.378 174.600 0.017 0.000 1.055 134 S CA 1.745 59.965 58.200 0.033 0.000 1.174 134 S CB -0.270 62.960 63.200 0.049 0.000 1.087 134 S HN 0.596 nan 8.310 nan 0.000 0.428 135 S N 0.919 116.626 115.700 0.012 0.000 2.699 135 S HA 0.548 5.061 4.470 0.072 0.000 0.251 135 S C -0.397 174.188 174.600 -0.025 0.000 1.179 135 S CA -0.212 57.988 58.200 -0.001 0.000 1.200 135 S CB -0.230 62.974 63.200 0.008 0.000 0.848 135 S HN 0.466 nan 8.310 nan 0.000 0.472 136 S N -0.139 115.542 115.700 -0.032 0.000 2.567 136 S HA 0.481 4.995 4.470 0.072 0.000 0.270 136 S C -0.251 174.326 174.600 -0.038 0.000 1.152 136 S CA -0.539 57.629 58.200 -0.053 0.000 0.835 136 S CB 0.821 63.959 63.200 -0.104 0.000 1.115 136 S HN 0.171 nan 8.310 nan 0.000 0.459 137 L N 1.820 123.020 121.223 -0.038 0.000 2.529 137 L HA 0.453 4.837 4.340 0.072 0.000 0.223 137 L C 0.413 177.270 176.870 -0.021 0.000 1.113 137 L CA 0.711 55.537 54.840 -0.024 0.000 0.861 137 L CB -0.104 41.945 42.059 -0.017 0.000 1.012 137 L HN 0.694 nan 8.230 nan 0.000 0.461 138 c N -0.473 118.104 118.600 -0.038 0.000 2.527 138 c HA 0.479 5.092 4.570 0.072 0.000 0.396 138 c C 0.471 174.555 174.090 -0.010 0.000 1.289 138 c CA -1.033 55.283 56.329 -0.021 0.000 2.047 138 c CB 0.676 43.141 42.510 -0.074 0.000 2.568 138 c HN -0.023 nan 8.230 nan 0.000 0.573 139 V N 3.678 123.628 119.914 0.060 0.000 2.547 139 V HA 0.878 5.042 4.120 0.072 0.000 0.299 139 V C 0.590 176.811 176.094 0.212 0.000 1.040 139 V CA 0.684 63.016 62.300 0.054 0.000 0.913 139 V CB 1.081 32.861 31.823 -0.071 0.000 0.992 139 V HN 1.393 nan 8.190 nan 0.000 0.449 140 G N 2.999 111.870 108.800 0.118 0.000 2.712 140 G HA2 0.048 4.051 3.960 0.072 0.000 0.686 140 G HA3 0.048 4.051 3.960 0.072 0.000 0.686 140 G C -1.173 173.844 174.900 0.195 0.000 1.321 140 G CA -0.388 44.818 45.100 0.177 0.000 0.813 140 G HN 0.941 nan 8.290 nan 0.000 0.599 141 V N 1.184 121.170 119.914 0.119 0.000 2.823 141 V HA 0.585 4.748 4.120 0.072 0.000 0.312 141 V C -0.179 175.947 176.094 0.052 0.000 1.072 141 V CA -0.515 61.823 62.300 0.063 0.000 0.937 141 V CB 1.984 33.762 31.823 -0.075 0.000 1.013 141 V HN 0.971 nan 8.190 nan 0.000 0.430 142 D N 2.690 123.118 120.400 0.047 0.000 2.352 142 D HA 0.302 4.985 4.640 0.072 0.000 0.245 142 D C 0.939 177.351 176.300 0.187 0.000 1.224 142 D CA 0.201 54.279 54.000 0.130 0.000 0.879 142 D CB 1.767 42.632 40.800 0.109 0.000 1.057 142 D HN 0.653 nan 8.370 nan 0.000 0.491 143 A N 4.412 127.363 122.820 0.217 0.000 2.125 143 A HA -0.193 4.171 4.320 0.072 0.000 0.219 143 A C 1.733 179.549 177.584 0.387 0.000 1.156 143 A CA 0.728 52.887 52.037 0.203 0.000 0.671 143 A CB -0.255 18.849 19.000 0.174 0.000 0.794 143 A HN 0.542 nan 8.150 nan 0.000 0.459 144 N N -0.572 118.365 118.700 0.394 0.000 2.313 144 N HA 0.054 4.838 4.740 0.072 0.000 0.207 144 N C 0.885 176.628 175.510 0.388 0.000 1.141 144 N CA 0.142 53.445 53.050 0.422 0.000 0.830 144 N CB 0.070 38.735 38.487 0.296 0.000 1.008 144 N HN 0.226 nan 8.380 nan 0.000 0.481 145 R N -0.989 119.725 120.500 0.357 0.000 2.531 145 R HA 0.225 4.609 4.340 0.072 0.000 0.316 145 R C 0.481 176.968 176.300 0.312 0.000 0.955 145 R CA -0.104 56.156 56.100 0.267 0.000 1.120 145 R CB -0.368 30.025 30.300 0.155 0.000 1.361 145 R HN 0.254 nan 8.270 nan 0.000 0.534 146 N N -0.173 118.734 118.700 0.345 0.000 2.280 146 N HA 0.008 4.791 4.740 0.072 0.000 0.192 146 N C -0.581 174.981 175.510 0.086 0.000 1.109 146 N CA -0.085 53.098 53.050 0.222 0.000 0.855 146 N CB 0.426 38.886 38.487 -0.044 0.000 0.974 146 N HN -0.017 nan 8.380 nan 0.000 0.482 147 W N 0.959 122.312 121.300 0.088 0.000 2.215 147 W HA 0.198 4.901 4.660 0.072 0.000 0.342 147 W C 0.563 177.121 176.519 0.065 0.000 1.237 147 W CA -0.543 56.777 57.345 -0.042 0.000 1.283 147 W CB 0.258 29.697 29.460 -0.035 0.000 1.131 147 W HN -0.067 nan 8.180 nan 0.000 0.606 148 D N 1.620 122.149 120.400 0.215 0.000 2.608 148 D HA 0.393 5.077 4.640 0.072 0.000 0.224 148 D C -0.893 175.582 176.300 0.292 0.000 1.123 148 D CA 0.149 54.276 54.000 0.212 0.000 1.030 148 D CB -0.540 40.353 40.800 0.154 0.000 1.093 148 D HN 0.363 nan 8.370 nan 0.000 0.497 149 A N 1.323 124.236 122.820 0.156 0.000 2.768 149 A HA 0.574 4.937 4.320 0.072 0.000 0.298 149 A C 0.895 178.121 177.584 -0.597 0.000 1.159 149 A CA -0.296 51.655 52.037 -0.144 0.000 0.783 149 A CB 0.459 19.544 19.000 0.142 0.000 1.333 149 A HN 0.474 nan 8.150 nan 0.000 0.412 150 G N 0.946 109.229 108.800 -0.861 0.000 2.249 150 G HA2 -0.228 3.775 3.960 0.072 0.000 0.273 150 G HA3 -0.228 3.775 3.960 0.072 0.000 0.273 150 G C 0.136 174.896 174.900 -0.232 0.000 1.036 150 G CA 0.442 45.126 45.100 -0.693 0.000 0.824 150 G HN 1.745 nan 8.290 nan 0.000 0.504 151 F N 0.727 120.545 119.950 -0.220 0.000 2.623 151 F HA 0.350 4.920 4.527 0.072 0.000 0.383 151 F C 1.601 177.274 175.800 -0.211 0.000 1.077 151 F CA 1.620 59.519 58.000 -0.167 0.000 1.268 151 F CB 0.399 39.318 39.000 -0.136 0.000 1.053 151 F HN 1.133 nan 8.300 nan 0.000 0.571 152 G N 3.898 111.943 108.800 -1.259 0.000 2.184 152 G HA2 -0.315 3.688 3.960 0.072 0.000 0.264 152 G HA3 -0.315 3.688 3.960 0.072 0.000 0.264 152 G C 0.660 175.339 174.900 -0.367 0.000 0.975 152 G CA 0.378 44.836 45.100 -1.069 0.000 0.642 152 G HN 0.705 nan 8.290 nan 0.000 0.536 153 K N 0.502 120.762 120.400 -0.234 0.000 2.136 153 K HA 0.609 4.972 4.320 0.072 0.000 0.237 153 K C 1.147 177.722 176.600 -0.041 0.000 1.048 153 K CA -0.136 56.103 56.287 -0.080 0.000 0.880 153 K CB 0.286 32.775 32.500 -0.019 0.000 1.105 153 K HN 0.589 nan 8.250 nan 0.000 0.507 154 A N -0.036 122.784 122.820 -0.001 0.000 2.540 154 A HA 0.368 4.731 4.320 0.072 0.000 0.239 154 A C 0.957 178.551 177.584 0.017 0.000 1.061 154 A CA 0.900 52.941 52.037 0.007 0.000 0.758 154 A CB -0.654 18.354 19.000 0.013 0.000 0.991 154 A HN 0.855 nan 8.150 nan 0.000 0.502 155 G N -0.284 108.514 108.800 -0.003 0.000 2.159 155 G HA2 0.396 4.400 3.960 0.072 0.000 0.170 155 G HA3 0.396 4.400 3.960 0.072 0.000 0.170 155 G C 0.069 174.954 174.900 -0.025 0.000 1.007 155 G CA 0.280 45.372 45.100 -0.014 0.000 0.672 155 G HN 2.404 nan 8.290 nan 0.000 0.507 156 A N -0.937 121.876 122.820 -0.011 0.000 2.594 156 A HA 0.919 5.283 4.320 0.072 0.000 0.295 156 A C -0.269 177.319 177.584 0.007 0.000 1.071 156 A CA 0.479 52.523 52.037 0.012 0.000 0.685 156 A CB 1.406 20.445 19.000 0.064 0.000 1.285 156 A HN 1.624 nan 8.150 nan 0.000 0.405 157 S N -0.089 115.571 115.700 -0.065 0.000 2.525 157 S HA 0.520 5.033 4.470 0.072 0.000 0.290 157 S C 0.774 175.197 174.600 -0.296 0.000 1.152 157 S CA 0.097 58.233 58.200 -0.106 0.000 1.072 157 S CB 1.481 64.640 63.200 -0.068 0.000 1.027 157 S HN 0.830 nan 8.310 nan 0.000 0.500 158 S N 2.255 117.841 115.700 -0.190 0.000 2.558 158 S HA 0.172 4.685 4.470 0.072 0.000 0.217 158 S C 0.618 175.185 174.600 -0.056 0.000 0.975 158 S CA -0.035 58.076 58.200 -0.150 0.000 0.912 158 S CB -0.038 63.175 63.200 0.022 0.000 0.776 158 S HN 0.684 nan 8.310 nan 0.000 0.526 159 S N 2.023 117.646 115.700 -0.128 0.000 2.465 159 S HA 0.316 4.830 4.470 0.072 0.000 0.279 159 S C -1.865 172.368 174.600 -0.613 0.000 1.201 159 S CA -1.741 56.301 58.200 -0.263 0.000 1.053 159 S CB 1.014 64.116 63.200 -0.165 0.000 0.953 159 S HN 0.042 nan 8.310 nan 0.000 0.488 160 P HA -0.038 nan 4.420 nan 0.000 0.217 160 P C 0.970 177.920 177.300 -0.584 0.000 1.148 160 P CA 1.013 63.320 63.100 -1.323 0.000 0.828 160 P CB -0.080 31.164 31.700 -0.760 0.000 0.783 161 c N -1.699 116.701 118.600 -0.334 0.000 2.500 161 c HA 0.147 4.761 4.570 0.072 0.000 0.273 161 c C 1.617 175.625 174.090 -0.136 0.000 1.428 161 c CA -0.082 56.145 56.329 -0.170 0.000 1.766 161 c CB -1.608 40.831 42.510 -0.119 0.000 1.817 161 c HN 0.227 nan 8.230 nan 0.000 0.543 162 S N 0.898 116.508 115.700 -0.151 0.000 2.572 162 S HA 0.048 4.561 4.470 0.072 0.000 0.279 162 S C 1.208 175.750 174.600 -0.097 0.000 1.341 162 S CA -0.080 58.059 58.200 -0.102 0.000 1.043 162 S CB 0.521 63.673 63.200 -0.079 0.000 0.887 162 S HN 0.391 nan 8.310 nan 0.000 0.516 163 E N 1.773 121.895 120.200 -0.129 0.000 2.347 163 E HA -0.049 4.345 4.350 0.072 0.000 0.196 163 E C 1.510 178.024 176.600 -0.143 0.000 1.008 163 E CA 1.166 57.452 56.400 -0.190 0.000 0.852 163 E CB -0.281 29.296 29.700 -0.205 0.000 0.783 163 E HN 0.816 nan 8.360 nan 0.000 0.505 164 T N -2.074 112.428 114.554 -0.086 0.000 3.248 164 T HA 0.066 4.459 4.350 0.072 0.000 0.271 164 T C 0.252 174.950 174.700 -0.002 0.000 1.005 164 T CA -0.699 61.371 62.100 -0.051 0.000 0.902 164 T CB -0.671 68.146 68.868 -0.085 0.000 1.102 164 T HN -0.079 nan 8.240 nan 0.000 0.548 165 Y N 4.428 124.642 120.300 -0.142 0.000 2.632 165 Y HA 0.144 4.736 4.550 0.071 0.000 0.329 165 Y C 1.341 177.178 175.900 -0.104 0.000 1.174 165 Y CA -0.857 57.127 58.100 -0.193 0.000 1.469 165 Y CB 0.409 38.772 38.460 -0.162 0.000 1.242 165 Y HN 0.502 nan 8.280 nan 0.000 0.540 166 H N 3.665 122.484 119.070 -0.419 0.000 2.548 166 H HA 0.391 4.990 4.556 0.072 0.000 0.268 166 H C 1.040 176.083 175.328 -0.474 0.000 0.975 166 H CA -0.269 55.550 56.048 -0.383 0.000 1.195 166 H CB -0.465 29.037 29.762 -0.434 0.000 1.397 166 H HN 0.904 nan 8.280 nan 0.000 0.572 167 G N 0.514 108.638 108.800 -1.126 0.000 2.757 167 G HA2 -0.248 3.755 3.960 0.072 0.000 0.638 167 G HA3 -0.248 3.755 3.960 0.072 0.000 0.638 167 G C 0.504 175.349 174.900 -0.092 0.000 1.344 167 G CA -0.191 44.500 45.100 -0.681 0.000 0.855 167 G HN 0.283 nan 8.290 nan 0.000 0.537 168 K N -0.588 119.727 120.400 -0.141 0.000 2.057 168 K HA 0.015 4.378 4.320 0.072 0.000 0.206 168 K C 0.956 177.601 176.600 0.075 0.000 1.050 168 K CA 2.378 58.663 56.287 -0.003 0.000 0.935 168 K CB -0.045 32.424 32.500 -0.051 0.000 0.715 168 K HN 0.862 nan 8.250 nan 0.000 0.439 169 Y N -2.648 117.604 120.300 -0.080 0.000 2.656 169 Y HA 0.573 5.166 4.550 0.072 0.000 0.334 169 Y C -0.986 174.340 175.900 -0.958 0.000 1.179 169 Y CA -2.042 55.770 58.100 -0.480 0.000 1.050 169 Y CB 0.545 38.828 38.460 -0.296 0.000 1.308 169 Y HN -0.066 nan 8.280 nan 0.000 0.456 170 A N 1.597 123.590 122.820 -1.378 0.000 2.565 170 A HA 0.217 4.580 4.320 0.072 0.000 0.237 170 A C 0.460 177.793 177.584 -0.418 0.000 1.053 170 A CA 0.748 52.155 52.037 -1.049 0.000 0.755 170 A CB -1.220 17.370 19.000 -0.682 0.000 0.980 170 A HN 1.087 nan 8.150 nan 0.000 0.506 171 N N 0.276 118.727 118.700 -0.415 0.000 2.782 171 N HA -0.268 4.515 4.740 0.072 0.000 0.251 171 N C 1.070 176.434 175.510 -0.244 0.000 1.101 171 N CA 0.787 53.621 53.050 -0.361 0.000 0.764 171 N CB -1.464 36.839 38.487 -0.307 0.000 1.122 171 N HN 0.986 nan 8.380 nan 0.000 0.561 172 S N -0.698 114.783 115.700 -0.365 0.000 2.402 172 S HA -0.118 4.395 4.470 0.072 0.000 0.229 172 S C 0.665 175.121 174.600 -0.241 0.000 1.021 172 S CA 0.741 58.665 58.200 -0.460 0.000 0.974 172 S CB 0.201 62.840 63.200 -0.935 0.000 0.800 172 S HN 0.207 nan 8.310 nan 0.000 0.484 173 E N 1.536 121.597 120.200 -0.233 0.000 2.259 173 E HA 0.203 4.596 4.350 0.072 0.000 0.281 173 E C 0.955 177.480 176.600 -0.125 0.000 1.037 173 E CA -0.145 56.168 56.400 -0.145 0.000 0.854 173 E CB 1.581 31.202 29.700 -0.131 0.000 1.051 173 E HN 0.110 nan 8.360 nan 0.000 0.409 174 V N 3.749 123.642 119.914 -0.034 0.000 2.594 174 V HA -0.286 3.877 4.120 0.072 0.000 0.253 174 V C 1.297 177.366 176.094 -0.042 0.000 1.069 174 V CA 2.015 64.301 62.300 -0.024 0.000 1.082 174 V CB -0.027 31.817 31.823 0.034 0.000 0.680 174 V HN 0.531 nan 8.190 nan 0.000 0.469 175 E N -0.276 119.910 120.200 -0.022 0.000 2.204 175 E HA -0.121 4.272 4.350 0.072 0.000 0.194 175 E C 2.009 178.562 176.600 -0.079 0.000 0.989 175 E CA 1.449 57.849 56.400 -0.000 0.000 0.824 175 E CB -0.233 29.503 29.700 0.059 0.000 0.756 175 E HN 0.564 nan 8.360 nan 0.000 0.477 176 V N 0.493 120.261 119.914 -0.243 0.000 2.331 176 V HA -0.118 4.046 4.120 0.072 0.000 0.242 176 V C 2.100 177.835 176.094 -0.597 0.000 1.034 176 V CA 1.172 63.110 62.300 -0.602 0.000 1.027 176 V CB -0.311 30.965 31.823 -0.912 0.000 0.667 176 V HN 0.085 nan 8.190 nan 0.000 0.457 177 K N 1.108 121.266 120.400 -0.404 0.000 2.103 177 K HA -0.130 4.233 4.320 0.072 0.000 0.207 177 K C 2.277 178.768 176.600 -0.182 0.000 1.048 177 K CA 1.839 57.948 56.287 -0.296 0.000 0.930 177 K CB -0.813 31.578 32.500 -0.183 0.000 0.716 177 K HN 0.412 nan 8.250 nan 0.000 0.444 178 S N 0.400 116.032 115.700 -0.114 0.000 2.370 178 S HA -0.093 4.420 4.470 0.072 0.000 0.226 178 S C 1.905 176.513 174.600 0.013 0.000 1.033 178 S CA 1.495 59.685 58.200 -0.017 0.000 1.011 178 S CB -0.290 62.917 63.200 0.013 0.000 0.852 178 S HN 0.303 nan 8.310 nan 0.000 0.457 179 I N 0.753 121.291 120.570 -0.054 0.000 2.233 179 I HA -0.111 4.102 4.170 0.072 0.000 0.243 179 I C 2.203 178.259 176.117 -0.100 0.000 1.093 179 I CA 0.712 61.973 61.300 -0.064 0.000 1.380 179 I CB -0.578 37.435 38.000 0.022 0.000 1.067 179 I HN 0.122 nan 8.210 nan 0.000 0.413 180 V N 1.237 120.990 119.914 -0.268 0.000 2.252 180 V HA -0.345 3.818 4.120 0.072 0.000 0.249 180 V C 2.144 178.244 176.094 0.009 0.000 1.056 180 V CA 2.238 64.371 62.300 -0.278 0.000 1.022 180 V CB -0.705 30.809 31.823 -0.514 0.000 0.641 180 V HN 0.421 nan 8.190 nan 0.000 0.445 181 D N -0.831 119.575 120.400 0.009 0.000 2.117 181 D HA -0.181 4.502 4.640 0.072 0.000 0.197 181 D C 1.882 178.261 176.300 0.131 0.000 0.987 181 D CA 1.358 55.403 54.000 0.075 0.000 0.829 181 D CB -0.376 40.463 40.800 0.065 0.000 0.961 181 D HN 0.461 nan 8.370 nan 0.000 0.460 182 F N 1.362 121.330 119.950 0.030 0.000 2.102 182 F HA -0.212 4.361 4.527 0.076 0.000 0.298 182 F C 2.250 178.119 175.800 0.116 0.000 1.105 182 F CA 1.088 59.133 58.000 0.076 0.000 1.239 182 F CB -0.241 38.799 39.000 0.067 0.000 0.991 182 F HN -0.216 nan 8.300 nan 0.000 0.474 183 V N 0.458 120.435 119.914 0.105 0.000 2.358 183 V HA -0.281 3.882 4.120 0.072 0.000 0.246 183 V C 2.382 178.588 176.094 0.186 0.000 1.047 183 V CA 2.045 64.386 62.300 0.069 0.000 1.035 183 V CB -0.636 31.172 31.823 -0.025 0.000 0.658 183 V HN 0.264 nan 8.190 nan 0.000 0.452 184 K N -0.263 120.248 120.400 0.185 0.000 2.026 184 K HA -0.189 4.174 4.320 0.072 0.000 0.208 184 K C 1.949 178.599 176.600 0.084 0.000 1.048 184 K CA 1.751 58.130 56.287 0.152 0.000 0.929 184 K CB -0.288 32.309 32.500 0.161 0.000 0.713 184 K HN 0.428 nan 8.250 nan 0.000 0.439 185 D N -0.312 120.109 120.400 0.035 0.000 2.117 185 D HA -0.178 4.505 4.640 0.072 0.000 0.197 185 D C 1.854 178.128 176.300 -0.044 0.000 0.987 185 D CA 1.047 55.035 54.000 -0.019 0.000 0.829 185 D CB -0.271 40.500 40.800 -0.049 0.000 0.961 185 D HN 0.275 nan 8.370 nan 0.000 0.460 186 H N 0.398 119.360 119.070 -0.179 0.000 2.321 186 H HA -0.100 4.499 4.556 0.071 0.000 0.300 186 H C 1.542 176.829 175.328 -0.067 0.000 1.087 186 H CA 2.153 58.093 56.048 -0.180 0.000 1.319 186 H CB -0.180 29.449 29.762 -0.221 0.000 1.379 186 H HN 0.249 nan 8.280 nan 0.000 0.501 187 G N 0.785 109.730 108.800 0.242 0.000 2.205 187 G HA2 -0.338 3.666 3.960 0.072 0.000 0.269 187 G HA3 -0.338 3.666 3.960 0.072 0.000 0.269 187 G C 0.673 175.695 174.900 0.203 0.000 0.977 187 G CA 0.885 46.087 45.100 0.170 0.000 0.652 187 G HN 0.553 nan 8.290 nan 0.000 0.539 188 N N -0.503 118.438 118.700 0.401 0.000 2.497 188 N HA 0.378 5.161 4.740 0.072 0.000 0.284 188 N C -0.439 175.131 175.510 0.099 0.000 1.459 188 N CA -0.592 52.591 53.050 0.221 0.000 0.899 188 N CB -0.012 38.539 38.487 0.107 0.000 1.316 188 N HN 0.173 nan 8.380 nan 0.000 0.500 189 F N 0.739 120.791 119.950 0.169 0.000 2.427 189 F HA 0.305 4.875 4.527 0.071 0.000 0.352 189 F C 1.686 177.596 175.800 0.183 0.000 1.100 189 F CA -0.165 57.914 58.000 0.131 0.000 1.191 189 F CB 1.336 40.419 39.000 0.138 0.000 1.128 189 F HN -0.136 nan 8.300 nan 0.000 0.533 190 K N 2.125 122.754 120.400 0.382 0.000 2.370 190 K HA 0.420 4.783 4.320 0.072 0.000 0.194 190 K C 0.029 176.913 176.600 0.473 0.000 1.070 190 K CA 0.282 56.782 56.287 0.355 0.000 0.998 190 K CB 0.671 33.350 32.500 0.299 0.000 0.911 190 K HN 0.511 nan 8.250 nan 0.000 0.533 191 A N 0.863 124.006 122.820 0.537 0.000 2.498 191 A HA 0.722 5.086 4.320 0.072 0.000 0.298 191 A C -1.826 176.154 177.584 0.659 0.000 1.075 191 A CA -0.576 51.812 52.037 0.586 0.000 0.714 191 A CB 1.288 20.606 19.000 0.530 0.000 1.299 191 A HN 0.103 nan 8.150 nan 0.000 0.407 192 F N 2.131 122.359 119.950 0.464 0.000 2.671 192 F HA 0.631 5.201 4.527 0.072 0.000 0.332 192 F C -1.567 174.530 175.800 0.494 0.000 1.189 192 F CA -0.619 57.666 58.000 0.476 0.000 0.988 192 F CB 1.189 40.365 39.000 0.293 0.000 1.258 192 F HN 0.468 nan 8.300 nan 0.000 0.471 193 L N 4.782 126.260 121.223 0.425 0.000 2.341 193 L HA 0.591 4.975 4.340 0.072 0.000 0.278 193 L C -0.307 176.765 176.870 0.337 0.000 1.005 193 L CA -0.901 54.225 54.840 0.477 0.000 0.818 193 L CB 1.956 44.296 42.059 0.468 0.000 1.259 193 L HN 0.527 nan 8.230 nan 0.000 0.418 194 S N 4.024 119.992 115.700 0.447 0.000 2.552 194 S HA 0.655 5.168 4.470 0.072 0.000 0.314 194 S C -0.583 174.285 174.600 0.447 0.000 1.099 194 S CA -0.623 57.811 58.200 0.390 0.000 1.070 194 S CB 0.658 64.135 63.200 0.462 0.000 0.998 194 S HN 0.362 nan 8.310 nan 0.000 0.474 195 I N 5.725 126.464 120.570 0.282 0.000 2.377 195 I HA 0.515 4.728 4.170 0.072 0.000 0.293 195 I C 0.579 176.760 176.117 0.106 0.000 0.987 195 I CA -0.406 61.069 61.300 0.291 0.000 1.185 195 I CB 1.022 39.121 38.000 0.165 0.000 1.341 195 I HN 0.713 nan 8.210 nan 0.000 0.455 196 H N 2.891 122.123 119.070 0.270 0.000 2.949 196 H HA 0.691 5.291 4.556 0.074 0.000 0.310 196 H C -0.522 174.983 175.328 0.296 0.000 1.405 196 H CA -0.598 55.616 56.048 0.276 0.000 1.253 196 H CB 2.519 32.450 29.762 0.281 0.000 1.932 196 H HN 0.643 nan 8.280 nan 0.000 0.602 197 S N -0.132 115.857 115.700 0.481 0.000 2.570 197 S HA 0.528 5.041 4.470 0.072 0.000 0.270 197 S C -1.527 173.335 174.600 0.436 0.000 1.149 197 S CA -0.870 57.583 58.200 0.423 0.000 0.837 197 S CB 1.867 65.323 63.200 0.427 0.000 1.124 197 S HN 0.626 nan 8.310 nan 0.000 0.465 198 Y N -1.208 119.196 120.300 0.173 0.000 2.659 198 Y HA 0.928 5.521 4.550 0.071 0.000 0.333 198 Y C 0.763 176.653 175.900 -0.017 0.000 1.064 198 Y CA -0.729 57.392 58.100 0.035 0.000 1.141 198 Y CB 1.428 39.824 38.460 -0.106 0.000 1.316 198 Y HN 0.787 nan 8.280 nan 0.000 0.509 199 S N -1.380 114.349 115.700 0.049 0.000 4.452 199 S HA -0.134 4.380 4.470 0.072 0.000 0.076 199 S C -0.541 173.958 174.600 -0.168 0.000 0.859 199 S CA 0.135 58.292 58.200 -0.070 0.000 0.979 199 S CB -0.952 62.134 63.200 -0.190 0.000 0.500 199 S HN 0.827 nan 8.310 nan 0.000 0.778 200 Q N 0.509 120.126 119.800 -0.304 0.000 2.456 200 Q HA -0.156 4.227 4.340 0.072 0.000 0.325 200 Q C -1.016 174.489 176.000 -0.825 0.000 1.453 200 Q CA 0.972 56.213 55.803 -0.938 0.000 0.848 200 Q CB -1.408 26.903 28.738 -0.712 0.000 1.123 200 Q HN 0.627 nan 8.270 nan 0.000 0.374 201 L N 0.642 121.627 121.223 -0.397 0.000 2.371 201 L HA 0.754 5.138 4.340 0.072 0.000 0.262 201 L C -0.830 176.181 176.870 0.234 0.000 1.006 201 L CA -1.287 53.543 54.840 -0.017 0.000 0.818 201 L CB 1.576 43.596 42.059 -0.066 0.000 1.354 201 L HN 0.160 nan 8.230 nan 0.000 0.415 202 L N 3.261 124.600 121.223 0.193 0.000 2.342 202 L HA 0.619 5.002 4.340 0.072 0.000 0.276 202 L C -1.277 175.635 176.870 0.071 0.000 0.997 202 L CA -0.026 54.805 54.840 -0.015 0.000 0.838 202 L CB 1.279 43.207 42.059 -0.218 0.000 1.224 202 L HN 0.396 nan 8.230 nan 0.000 0.416 203 L N 5.483 126.744 121.223 0.064 0.000 2.342 203 L HA 0.637 5.020 4.340 0.072 0.000 0.271 203 L C -0.920 176.017 176.870 0.111 0.000 1.008 203 L CA -0.931 53.904 54.840 -0.009 0.000 0.818 203 L CB 1.738 43.754 42.059 -0.072 0.000 1.296 203 L HN 0.635 nan 8.230 nan 0.000 0.427 204 Y N 0.482 120.777 120.300 -0.009 0.000 2.633 204 Y HA 0.799 5.392 4.550 0.072 0.000 0.339 204 Y C -2.890 172.850 175.900 -0.265 0.000 1.045 204 Y CA -3.674 54.292 58.100 -0.224 0.000 1.098 204 Y CB 0.057 38.309 38.460 -0.347 0.000 1.296 204 Y HN 0.268 nan 8.280 nan 0.000 0.494 205 P HA 0.142 nan 4.420 nan 0.000 0.272 205 P C -1.404 175.646 177.300 -0.418 0.000 1.230 205 P CA 0.297 63.159 63.100 -0.397 0.000 0.788 205 P CB 0.401 31.626 31.700 -0.791 0.000 0.949 206 Y N -0.894 119.277 120.300 -0.215 0.000 2.602 206 Y HA 0.559 5.152 4.550 0.072 0.000 0.330 206 Y C 1.729 177.526 175.900 -0.172 0.000 1.114 206 Y CA -0.122 57.845 58.100 -0.222 0.000 1.182 206 Y CB 0.964 39.186 38.460 -0.396 0.000 1.305 206 Y HN 0.424 nan 8.280 nan 0.000 0.502 207 G N -0.761 108.110 108.800 0.118 0.000 2.743 207 G HA2 -0.112 3.892 3.960 0.072 0.000 0.206 207 G HA3 -0.112 3.892 3.960 0.072 0.000 0.206 207 G C 0.886 175.848 174.900 0.104 0.000 1.115 207 G CA 0.265 45.422 45.100 0.096 0.000 0.782 207 G HN 0.734 nan 8.290 nan 0.000 0.524 208 Y N 0.217 120.554 120.300 0.062 0.000 2.500 208 Y HA 0.476 5.069 4.550 0.072 0.000 0.270 208 Y C 0.646 176.525 175.900 -0.035 0.000 1.134 208 Y CA 0.243 58.344 58.100 0.003 0.000 1.293 208 Y CB -0.068 38.381 38.460 -0.019 0.000 1.063 208 Y HN 0.002 nan 8.280 nan 0.000 0.534 209 T N -0.048 114.219 114.554 -0.479 0.000 2.903 209 T HA 0.293 4.686 4.350 0.072 0.000 0.299 209 T C 0.799 175.385 174.700 -0.190 0.000 1.093 209 T CA -0.002 61.877 62.100 -0.368 0.000 1.002 209 T CB 1.537 69.995 68.868 -0.683 0.000 1.127 209 T HN 0.284 nan 8.240 nan 0.000 0.488 210 T N 0.706 115.202 114.554 -0.097 0.000 3.085 210 T HA 0.104 4.497 4.350 0.072 0.000 0.263 210 T C 0.926 175.612 174.700 -0.025 0.000 1.127 210 T CA 0.233 62.305 62.100 -0.045 0.000 1.103 210 T CB -0.178 68.674 68.868 -0.026 0.000 0.921 210 T HN 0.673 nan 8.240 nan 0.000 0.510 211 Q N 1.839 121.620 119.800 -0.033 0.000 2.315 211 Q HA 0.126 4.509 4.340 0.072 0.000 0.289 211 Q C -0.813 175.242 176.000 0.091 0.000 1.044 211 Q CA -0.015 55.802 55.803 0.023 0.000 0.920 211 Q CB 0.375 29.122 28.738 0.015 0.000 1.214 211 Q HN 0.279 nan 8.270 nan 0.000 0.392 212 S N 4.299 120.033 115.700 0.057 0.000 2.548 212 S HA 0.255 4.768 4.470 0.072 0.000 0.277 212 S C 0.320 174.925 174.600 0.008 0.000 1.315 212 S CA -0.672 57.542 58.200 0.024 0.000 1.050 212 S CB 0.188 63.396 63.200 0.012 0.000 0.918 212 S HN 0.585 nan 8.310 nan 0.000 0.497 213 I N 1.334 121.820 120.570 -0.139 0.000 2.779 213 I HA 0.277 4.490 4.170 0.072 0.000 0.285 213 I C -1.807 174.277 176.117 -0.055 0.000 1.134 213 I CA -1.887 59.295 61.300 -0.196 0.000 1.398 213 I CB 0.079 37.687 38.000 -0.653 0.000 1.404 213 I HN 0.350 nan 8.210 nan 0.000 0.587 214 P HA -0.107 nan 4.420 nan 0.000 0.222 214 P C 0.388 177.692 177.300 0.005 0.000 1.147 214 P CA 1.238 64.359 63.100 0.036 0.000 0.790 214 P CB -0.008 31.728 31.700 0.060 0.000 0.780 215 D N -0.933 119.465 120.400 -0.004 0.000 2.395 215 D HA 0.016 4.699 4.640 0.072 0.000 0.226 215 D C 1.564 177.776 176.300 -0.146 0.000 1.146 215 D CA -0.035 53.934 54.000 -0.052 0.000 0.830 215 D CB 0.102 40.889 40.800 -0.021 0.000 0.958 215 D HN 0.229 nan 8.370 nan 0.000 0.501 216 K N 0.725 121.037 120.400 -0.148 0.000 2.074 216 K HA -0.152 4.211 4.320 0.072 0.000 0.209 216 K C 1.564 178.061 176.600 -0.173 0.000 1.048 216 K CA 1.278 57.449 56.287 -0.194 0.000 0.926 216 K CB 0.189 32.646 32.500 -0.072 0.000 0.713 216 K HN -0.057 nan 8.250 nan 0.000 0.444 217 T N 0.790 115.295 114.554 -0.081 0.000 2.684 217 T HA -0.186 4.208 4.350 0.072 0.000 0.267 217 T C 1.690 176.356 174.700 -0.057 0.000 1.036 217 T CA 1.713 63.786 62.100 -0.045 0.000 1.148 217 T CB -0.190 68.672 68.868 -0.010 0.000 0.863 217 T HN 0.444 nan 8.240 nan 0.000 0.436 218 E N 0.586 120.757 120.200 -0.048 0.000 2.051 218 E HA -0.085 4.308 4.350 0.072 0.000 0.192 218 E C 2.213 178.768 176.600 -0.074 0.000 0.991 218 E CA 0.820 57.214 56.400 -0.010 0.000 0.799 218 E CB -0.162 29.581 29.700 0.071 0.000 0.748 218 E HN 0.401 nan 8.360 nan 0.000 0.449 219 L N 1.177 122.296 121.223 -0.173 0.000 2.083 219 L HA -0.175 4.209 4.340 0.072 0.000 0.209 219 L C 2.636 179.332 176.870 -0.290 0.000 1.083 219 L CA 0.986 55.693 54.840 -0.222 0.000 0.752 219 L CB -0.804 40.916 42.059 -0.565 0.000 0.899 219 L HN 0.344 nan 8.230 nan 0.000 0.433 220 N N 0.165 118.645 118.700 -0.366 0.000 2.120 220 N HA -0.246 4.537 4.740 0.072 0.000 0.188 220 N C 1.952 177.438 175.510 -0.039 0.000 1.024 220 N CA 1.279 54.278 53.050 -0.085 0.000 0.852 220 N CB 0.191 38.701 38.487 0.037 0.000 1.003 220 N HN 0.259 nan 8.380 nan 0.000 0.424 221 Q N 0.849 120.605 119.800 -0.073 0.000 2.079 221 Q HA -0.008 4.375 4.340 0.072 0.000 0.200 221 Q C 2.020 177.917 176.000 -0.172 0.000 0.974 221 Q CA 1.117 56.868 55.803 -0.087 0.000 0.840 221 Q CB -0.307 28.405 28.738 -0.044 0.000 0.898 221 Q HN 0.168 nan 8.270 nan 0.000 0.430 222 V N 0.689 120.479 119.914 -0.206 0.000 2.343 222 V HA -0.253 3.910 4.120 0.072 0.000 0.247 222 V C 2.271 178.161 176.094 -0.340 0.000 1.051 222 V CA 1.718 63.836 62.300 -0.304 0.000 1.036 222 V CB -1.292 30.322 31.823 -0.348 0.000 0.654 222 V HN 0.483 nan 8.190 nan 0.000 0.451 223 A N -0.081 122.565 122.820 -0.291 0.000 1.877 223 A HA -0.283 4.080 4.320 0.072 0.000 0.216 223 A C 2.351 179.531 177.584 -0.673 0.000 1.186 223 A CA 2.266 54.065 52.037 -0.397 0.000 0.620 223 A CB -0.518 18.449 19.000 -0.054 0.000 0.822 223 A HN 0.532 nan 8.150 nan 0.000 0.443 224 K N -0.217 119.709 120.400 -0.790 0.000 2.032 224 K HA -0.140 4.223 4.320 0.072 0.000 0.209 224 K C 2.205 178.573 176.600 -0.386 0.000 1.048 224 K CA 1.751 57.567 56.287 -0.785 0.000 0.927 224 K CB -0.230 32.029 32.500 -0.402 0.000 0.712 224 K HN 0.417 nan 8.250 nan 0.000 0.441 225 S N 0.397 115.926 115.700 -0.284 0.000 2.382 225 S HA -0.122 4.391 4.470 0.072 0.000 0.228 225 S C 1.979 176.458 174.600 -0.202 0.000 1.027 225 S CA 1.151 59.234 58.200 -0.195 0.000 0.991 225 S CB -0.216 62.887 63.200 -0.161 0.000 0.823 225 S HN 0.536 nan 8.310 nan 0.000 0.469 226 A N 1.373 124.036 122.820 -0.261 0.000 1.930 226 A HA -0.037 4.326 4.320 0.072 0.000 0.217 226 A C 2.420 179.889 177.584 -0.192 0.000 1.175 226 A CA 1.571 53.475 52.037 -0.222 0.000 0.627 226 A CB -0.929 17.911 19.000 -0.267 0.000 0.815 226 A HN 0.533 nan 8.150 nan 0.000 0.443 227 V N -2.117 117.658 119.914 -0.233 0.000 2.515 227 V HA -0.186 3.978 4.120 0.072 0.000 0.250 227 V C 1.830 177.870 176.094 -0.090 0.000 1.058 227 V CA 2.240 64.447 62.300 -0.155 0.000 1.064 227 V CB -0.919 30.878 31.823 -0.044 0.000 0.675 227 V HN 0.584 nan 8.190 nan 0.000 0.461 228 E N 1.193 121.333 120.200 -0.100 0.000 2.072 228 E HA -0.077 4.316 4.350 0.072 0.000 0.191 228 E C 2.436 178.997 176.600 -0.065 0.000 0.985 228 E CA 1.329 57.694 56.400 -0.058 0.000 0.801 228 E CB -0.380 29.284 29.700 -0.061 0.000 0.750 228 E HN 0.724 nan 8.360 nan 0.000 0.452 229 A N 1.533 124.296 122.820 -0.095 0.000 1.877 229 A HA -0.185 4.178 4.320 0.072 0.000 0.216 229 A C 2.205 179.734 177.584 -0.091 0.000 1.186 229 A CA 1.123 53.100 52.037 -0.099 0.000 0.620 229 A CB -0.757 18.166 19.000 -0.128 0.000 0.822 229 A HN 0.277 nan 8.150 nan 0.000 0.443 230 L N -0.411 120.753 121.223 -0.100 0.000 2.012 230 L HA -0.210 4.173 4.340 0.072 0.000 0.210 230 L C 2.539 179.388 176.870 -0.035 0.000 1.073 230 L CA 2.387 57.174 54.840 -0.088 0.000 0.748 230 L CB -0.275 41.675 42.059 -0.183 0.000 0.891 230 L HN 0.476 nan 8.230 nan 0.000 0.431 231 K N -0.422 119.968 120.400 -0.016 0.000 2.209 231 K HA -0.185 4.178 4.320 0.072 0.000 0.204 231 K C 2.174 178.777 176.600 0.005 0.000 1.048 231 K CA 1.368 57.677 56.287 0.036 0.000 0.940 231 K CB -0.113 32.417 32.500 0.050 0.000 0.729 231 K HN 0.578 nan 8.250 nan 0.000 0.451 232 S N 0.511 116.190 115.700 -0.035 0.000 2.419 232 S HA -0.173 4.340 4.470 0.072 0.000 0.235 232 S C 1.836 176.371 174.600 -0.109 0.000 1.019 232 S CA 0.919 59.084 58.200 -0.058 0.000 0.982 232 S CB -0.208 62.955 63.200 -0.062 0.000 0.789 232 S HN 0.272 nan 8.310 nan 0.000 0.490 233 L N -0.425 120.691 121.223 -0.178 0.000 2.084 233 L HA 0.302 4.685 4.340 0.072 0.000 0.202 233 L C 1.465 177.995 176.870 -0.567 0.000 1.074 233 L CA 1.584 56.164 54.840 -0.434 0.000 0.757 233 L CB -0.440 41.282 42.059 -0.562 0.000 0.918 233 L HN 0.378 nan 8.230 nan 0.000 0.444 234 Y N -1.409 118.909 120.300 0.029 0.000 2.527 234 Y HA 0.488 5.081 4.550 0.072 0.000 0.247 234 Y C 1.542 177.468 175.900 0.043 0.000 1.138 234 Y CA -0.086 58.034 58.100 0.034 0.000 1.228 234 Y CB 0.180 38.660 38.460 0.035 0.000 1.252 234 Y HN 0.148 nan 8.280 nan 0.000 0.531 235 G N 0.611 109.495 108.800 0.139 0.000 2.143 235 G HA2 -0.283 3.720 3.960 0.072 0.000 0.249 235 G HA3 -0.283 3.720 3.960 0.072 0.000 0.249 235 G C 0.132 175.120 174.900 0.146 0.000 0.981 235 G CA 0.341 45.511 45.100 0.117 0.000 0.665 235 G HN 0.232 nan 8.290 nan 0.000 0.528 236 T N 1.164 115.834 114.554 0.194 0.000 2.817 236 T HA 0.427 4.820 4.350 0.072 0.000 0.295 236 T C 0.582 175.444 174.700 0.270 0.000 0.958 236 T CA 0.998 63.239 62.100 0.234 0.000 1.157 236 T CB 1.458 70.507 68.868 0.302 0.000 0.898 236 T HN 0.473 nan 8.240 nan 0.000 0.536 237 S N 3.163 119.001 115.700 0.231 0.000 2.438 237 S HA 0.490 5.003 4.470 0.072 0.000 0.293 237 S C -1.119 173.642 174.600 0.268 0.000 1.141 237 S CA -0.647 57.688 58.200 0.225 0.000 1.080 237 S CB -0.021 63.254 63.200 0.125 0.000 0.978 237 S HN 0.510 nan 8.310 nan 0.000 0.479 238 Y N 3.138 123.499 120.300 0.102 0.000 2.487 238 Y HA 0.557 5.150 4.550 0.071 0.000 0.337 238 Y C 0.239 176.214 175.900 0.124 0.000 1.076 238 Y CA -0.940 57.226 58.100 0.111 0.000 1.115 238 Y CB 1.442 39.977 38.460 0.126 0.000 1.235 238 Y HN 0.516 nan 8.280 nan 0.000 0.468 239 K N 1.839 122.351 120.400 0.187 0.000 2.185 239 K HA 0.600 4.963 4.320 0.072 0.000 0.240 239 K C -1.629 175.089 176.600 0.196 0.000 0.983 239 K CA -0.672 55.676 56.287 0.102 0.000 0.873 239 K CB 1.339 33.812 32.500 -0.046 0.000 1.118 239 K HN 0.517 nan 8.250 nan 0.000 0.441 240 Y N -2.606 117.707 120.300 0.021 0.000 2.597 240 Y HA 0.848 5.441 4.550 0.072 0.000 0.340 240 Y C -0.119 175.753 175.900 -0.046 0.000 1.097 240 Y CA -1.248 56.858 58.100 0.011 0.000 1.037 240 Y CB 1.654 40.159 38.460 0.076 0.000 1.305 240 Y HN 0.721 nan 8.280 nan 0.000 0.463 241 G N 0.283 109.028 108.800 -0.091 0.000 2.341 241 G HA2 0.440 4.443 3.960 0.072 0.000 0.293 241 G HA3 0.440 4.443 3.960 0.072 0.000 0.293 241 G C -1.312 173.012 174.900 -0.959 0.000 1.298 241 G CA -0.571 44.286 45.100 -0.405 0.000 0.868 241 G HN 1.321 nan 8.290 nan 0.000 0.540 242 S N -0.848 114.291 115.700 -0.935 0.000 2.593 242 S HA 0.427 4.940 4.470 0.072 0.000 0.269 242 S C 1.681 176.036 174.600 -0.408 0.000 1.334 242 S CA 0.122 57.866 58.200 -0.760 0.000 1.015 242 S CB 0.873 63.840 63.200 -0.389 0.000 0.912 242 S HN 0.695 nan 8.310 nan 0.000 0.541 243 I N 1.531 121.930 120.570 -0.285 0.000 2.127 243 I HA -0.181 4.032 4.170 0.072 0.000 0.241 243 I C 2.422 178.449 176.117 -0.149 0.000 1.075 243 I CA 1.621 62.809 61.300 -0.187 0.000 1.334 243 I CB -0.403 37.544 38.000 -0.088 0.000 1.040 243 I HN 0.731 nan 8.210 nan 0.000 0.405 244 I N 0.638 121.151 120.570 -0.094 0.000 2.226 244 I HA -0.325 3.888 4.170 0.072 0.000 0.245 244 I C 2.655 178.728 176.117 -0.074 0.000 1.100 244 I CA 2.102 63.373 61.300 -0.048 0.000 1.374 244 I CB -0.096 37.888 38.000 -0.028 0.000 1.057 244 I HN 0.435 nan 8.210 nan 0.000 0.413 245 T N -3.796 110.690 114.554 -0.113 0.000 3.023 245 T HA -0.021 4.372 4.350 0.072 0.000 0.266 245 T C 1.510 176.130 174.700 -0.133 0.000 1.093 245 T CA 1.365 63.400 62.100 -0.109 0.000 1.129 245 T CB -0.306 68.494 68.868 -0.112 0.000 0.899 245 T HN 0.272 nan 8.240 nan 0.000 0.491 246 T N 0.630 115.077 114.554 -0.178 0.000 3.046 246 T HA 0.434 4.827 4.350 0.072 0.000 0.242 246 T C 1.612 176.180 174.700 -0.220 0.000 1.018 246 T CA 0.217 62.201 62.100 -0.194 0.000 1.131 246 T CB 0.088 68.822 68.868 -0.223 0.000 0.904 246 T HN 0.335 nan 8.240 nan 0.000 0.459 247 I N -0.563 119.826 120.570 -0.302 0.000 3.578 247 I HA 0.292 4.505 4.170 0.072 0.000 0.238 247 I C -0.853 175.014 176.117 -0.418 0.000 1.080 247 I CA -0.061 60.925 61.300 -0.523 0.000 1.538 247 I CB 0.990 38.523 38.000 -0.777 0.000 1.477 247 I HN 0.258 nan 8.210 nan 0.000 0.464 248 Y N -0.481 119.788 120.300 -0.052 0.000 2.814 248 Y HA 0.344 4.937 4.550 0.071 0.000 0.348 248 Y C -0.627 175.257 175.900 -0.027 0.000 1.245 248 Y CA -1.602 56.475 58.100 -0.038 0.000 1.086 248 Y CB -0.109 38.332 38.460 -0.031 0.000 1.373 248 Y HN 0.156 nan 8.280 nan 0.000 0.451 249 Q N 1.536 121.473 119.800 0.229 0.000 2.311 249 Q HA 0.643 5.026 4.340 0.072 0.000 0.272 249 Q C -1.044 175.062 176.000 0.177 0.000 1.012 249 Q CA 0.228 56.119 55.803 0.147 0.000 0.891 249 Q CB 0.603 29.387 28.738 0.076 0.000 1.201 249 Q HN 0.962 nan 8.270 nan 0.000 0.391 250 A N 3.395 126.327 122.820 0.187 0.000 2.408 250 A HA 0.569 4.933 4.320 0.072 0.000 0.295 250 A C -0.970 176.716 177.584 0.171 0.000 1.040 250 A CA -0.556 51.581 52.037 0.168 0.000 0.707 250 A CB 1.579 20.742 19.000 0.272 0.000 1.235 250 A HN 0.796 nan 8.150 nan 0.000 0.418 251 S N 1.080 116.856 115.700 0.127 0.000 2.593 251 S HA 0.725 5.238 4.470 0.072 0.000 0.297 251 S C 0.818 175.485 174.600 0.113 0.000 1.112 251 S CA 0.122 58.397 58.200 0.126 0.000 1.043 251 S CB 1.432 64.646 63.200 0.023 0.000 1.054 251 S HN 2.625 nan 8.310 nan 0.000 0.516 252 G N 0.765 109.647 108.800 0.137 0.000 2.176 252 G HA2 -0.049 3.954 3.960 0.072 0.000 0.252 252 G HA3 -0.049 3.954 3.960 0.072 0.000 0.252 252 G C 0.444 175.550 174.900 0.343 0.000 1.024 252 G CA -0.176 45.081 45.100 0.261 0.000 0.755 252 G HN 1.354 nan 8.290 nan 0.000 0.507 253 G N -0.435 108.506 108.800 0.234 0.000 2.448 253 G HA2 0.614 4.618 3.960 0.072 0.000 0.285 253 G HA3 0.614 4.618 3.960 0.072 0.000 0.285 253 G C 1.216 176.032 174.900 -0.140 0.000 1.176 253 G CA 0.776 45.937 45.100 0.101 0.000 0.852 253 G HN 1.280 nan 8.290 nan 0.000 0.530 254 S N 1.255 116.597 115.700 -0.597 0.000 2.368 254 S HA -0.205 4.308 4.470 0.072 0.000 0.225 254 S C 2.310 176.628 174.600 -0.470 0.000 1.030 254 S CA 1.494 58.996 58.200 -1.163 0.000 0.999 254 S CB -0.558 61.771 63.200 -1.451 0.000 0.844 254 S HN 0.863 nan 8.310 nan 0.000 0.459 255 I N -0.422 120.067 120.570 -0.136 0.000 2.676 255 I HA 0.007 4.221 4.170 0.072 0.000 0.259 255 I C 1.405 177.542 176.117 0.035 0.000 1.194 255 I CA 1.444 62.731 61.300 -0.022 0.000 1.473 255 I CB -0.432 37.641 38.000 0.121 0.000 1.096 255 I HN -0.021 nan 8.210 nan 0.000 0.443 256 D N 0.837 121.325 120.400 0.147 0.000 2.149 256 D HA -0.169 4.515 4.640 0.072 0.000 0.201 256 D C 1.609 178.113 176.300 0.340 0.000 0.972 256 D CA 1.309 55.538 54.000 0.381 0.000 0.835 256 D CB -0.338 40.790 40.800 0.546 0.000 0.966 256 D HN 0.663 nan 8.370 nan 0.000 0.476 257 W N 2.030 123.353 121.300 0.039 0.000 2.354 257 W HA -0.232 4.473 4.660 0.075 0.000 0.315 257 W C 2.597 179.060 176.519 -0.094 0.000 1.206 257 W CA 2.770 60.124 57.345 0.014 0.000 1.290 257 W CB -0.422 29.094 29.460 0.093 0.000 1.152 257 W HN 0.003 nan 8.180 nan 0.000 0.489 258 S N -0.827 114.668 115.700 -0.342 0.000 2.368 258 S HA -0.350 4.163 4.470 0.072 0.000 0.225 258 S C 1.893 176.240 174.600 -0.422 0.000 1.030 258 S CA 1.401 59.182 58.200 -0.699 0.000 0.999 258 S CB -1.616 60.985 63.200 -0.998 0.000 0.844 258 S HN 0.502 nan 8.310 nan 0.000 0.459 259 Y N 3.265 123.389 120.300 -0.293 0.000 2.181 259 Y HA -0.074 4.519 4.550 0.072 0.000 0.288 259 Y C 2.040 177.831 175.900 -0.182 0.000 1.146 259 Y CA 1.852 59.826 58.100 -0.210 0.000 1.164 259 Y CB -0.604 37.744 38.460 -0.187 0.000 0.982 259 Y HN 0.228 nan 8.280 nan 0.000 0.515 260 N N -0.080 118.570 118.700 -0.084 0.000 2.453 260 N HA -0.123 4.661 4.740 0.072 0.000 0.183 260 N C 1.170 176.484 175.510 -0.326 0.000 1.041 260 N CA 0.882 53.858 53.050 -0.123 0.000 0.900 260 N CB -0.188 38.308 38.487 0.016 0.000 0.961 260 N HN 0.478 nan 8.380 nan 0.000 0.443 261 Q N -0.703 118.784 119.800 -0.522 0.000 2.403 261 Q HA 0.205 4.589 4.340 0.072 0.000 0.203 261 Q C 1.020 176.812 176.000 -0.346 0.000 0.932 261 Q CA 0.345 55.846 55.803 -0.504 0.000 0.945 261 Q CB 0.144 28.428 28.738 -0.756 0.000 1.045 261 Q HN 0.398 nan 8.270 nan 0.000 0.511 262 G N 1.013 109.585 108.800 -0.379 0.000 2.159 262 G HA2 -0.235 3.768 3.960 0.072 0.000 0.227 262 G HA3 -0.235 3.768 3.960 0.072 0.000 0.227 262 G C 0.122 174.854 174.900 -0.279 0.000 0.986 262 G CA -0.224 44.674 45.100 -0.336 0.000 0.651 262 G HN 0.339 nan 8.290 nan 0.000 0.523 263 I N 1.614 122.031 120.570 -0.255 0.000 2.269 263 I HA 0.185 4.399 4.170 0.072 0.000 0.293 263 I C 1.655 177.707 176.117 -0.110 0.000 1.106 263 I CA -0.277 60.980 61.300 -0.071 0.000 1.248 263 I CB 1.114 39.139 38.000 0.041 0.000 1.444 263 I HN 0.129 nan 8.210 nan 0.000 0.497 264 K N 5.106 125.391 120.400 -0.191 0.000 2.032 264 K HA -0.164 4.199 4.320 0.072 0.000 0.209 264 K C 0.133 176.589 176.600 -0.241 0.000 1.048 264 K CA 1.588 57.686 56.287 -0.315 0.000 0.927 264 K CB 0.064 32.215 32.500 -0.582 0.000 0.712 264 K HN 0.425 nan 8.250 nan 0.000 0.441 265 Y N 1.349 121.756 120.300 0.178 0.000 2.636 265 Y HA 0.159 4.752 4.550 0.072 0.000 0.334 265 Y C -0.416 175.616 175.900 0.220 0.000 1.286 265 Y CA -0.311 57.928 58.100 0.232 0.000 1.688 265 Y CB 0.457 39.161 38.460 0.406 0.000 1.662 265 Y HN -0.154 nan 8.280 nan 0.000 0.465 266 S N 3.411 119.094 115.700 -0.028 0.000 2.498 266 S HA 0.655 5.169 4.470 0.072 0.000 0.324 266 S C -0.868 173.596 174.600 -0.227 0.000 1.071 266 S CA -0.536 57.712 58.200 0.079 0.000 1.113 266 S CB 0.213 63.463 63.200 0.084 0.000 0.976 266 S HN 0.308 nan 8.310 nan 0.000 0.462 267 F N 0.624 120.777 119.950 0.338 0.000 2.599 267 F HA 0.517 5.087 4.527 0.071 0.000 0.311 267 F C 0.430 176.413 175.800 0.303 0.000 1.076 267 F CA -0.703 57.453 58.000 0.259 0.000 0.937 267 F CB 2.197 41.319 39.000 0.203 0.000 1.282 267 F HN 0.203 nan 8.300 nan 0.000 0.460 268 T N 2.291 117.095 114.554 0.416 0.000 2.807 268 T HA 0.563 4.957 4.350 0.072 0.000 0.279 268 T C -1.225 173.675 174.700 0.333 0.000 0.993 268 T CA -0.436 61.904 62.100 0.399 0.000 0.970 268 T CB 0.616 69.645 68.868 0.268 0.000 0.950 268 T HN 0.174 nan 8.240 nan 0.000 0.441 269 F N 2.222 122.379 119.950 0.345 0.000 2.443 269 F HA 0.394 4.965 4.527 0.073 0.000 0.335 269 F C 0.891 176.895 175.800 0.340 0.000 1.104 269 F CA -0.926 57.283 58.000 0.348 0.000 1.013 269 F CB 1.351 40.551 39.000 0.333 0.000 1.136 269 F HN 0.341 nan 8.300 nan 0.000 0.470 270 E N 5.280 125.753 120.200 0.455 0.000 2.102 270 E HA 0.316 4.710 4.350 0.072 0.000 0.263 270 E C -0.250 176.527 176.600 0.296 0.000 0.894 270 E CA -0.278 56.305 56.400 0.305 0.000 0.746 270 E CB 1.583 31.348 29.700 0.107 0.000 1.129 270 E HN 0.540 nan 8.360 nan 0.000 0.416 271 L N 1.583 123.016 121.223 0.350 0.000 2.464 271 L HA 0.313 4.696 4.340 0.072 0.000 0.224 271 L C 1.317 178.319 176.870 0.220 0.000 1.219 271 L CA -0.612 54.432 54.840 0.340 0.000 0.831 271 L CB 0.130 42.370 42.059 0.302 0.000 1.284 271 L HN 0.264 nan 8.230 nan 0.000 0.522 272 R N 0.331 120.958 120.500 0.212 0.000 2.811 272 R HA -0.002 4.381 4.340 0.072 0.000 0.265 272 R C -0.583 175.811 176.300 0.158 0.000 1.026 272 R CA -0.190 55.998 56.100 0.147 0.000 1.142 272 R CB 0.175 30.554 30.300 0.131 0.000 1.027 272 R HN 0.648 nan 8.270 nan 0.000 0.465 273 D N -0.852 119.592 120.400 0.073 0.000 2.443 273 D HA 0.035 4.718 4.640 0.072 0.000 0.249 273 D C 0.726 177.072 176.300 0.077 0.000 1.218 273 D CA -0.275 53.748 54.000 0.038 0.000 1.108 273 D CB -0.315 40.485 40.800 0.000 0.000 1.197 273 D HN 0.498 nan 8.370 nan 0.000 0.600 274 T N -5.413 109.147 114.554 0.010 0.000 3.129 274 T HA 0.551 4.944 4.350 0.072 0.000 0.267 274 T C 1.146 175.869 174.700 0.038 0.000 1.018 274 T CA 0.269 62.414 62.100 0.075 0.000 0.903 274 T CB 0.003 68.880 68.868 0.014 0.000 1.067 274 T HN 0.871 nan 8.240 nan 0.000 0.549 275 G N 1.783 110.445 108.800 -0.230 0.000 2.624 275 G HA2 -0.207 3.796 3.960 0.072 0.000 0.190 275 G HA3 -0.207 3.796 3.960 0.072 0.000 0.190 275 G C 0.951 175.629 174.900 -0.370 0.000 1.008 275 G CA 0.230 45.127 45.100 -0.338 0.000 0.731 275 G HN 0.407 nan 8.290 nan 0.000 0.478 276 R N 0.394 120.690 120.500 -0.340 0.000 2.096 276 R HA -0.000 4.383 4.340 0.072 0.000 0.240 276 R C 1.895 177.777 176.300 -0.697 0.000 1.139 276 R CA 2.470 58.273 56.100 -0.495 0.000 0.952 276 R CB -0.680 29.319 30.300 -0.502 0.000 0.854 276 R HN 0.539 nan 8.270 nan 0.000 0.436 277 Y N -1.681 118.465 120.300 -0.257 0.000 2.535 277 Y HA 0.368 4.961 4.550 0.073 0.000 0.264 277 Y C 1.631 177.293 175.900 -0.397 0.000 1.087 277 Y CA 0.397 58.351 58.100 -0.244 0.000 1.285 277 Y CB 0.045 38.412 38.460 -0.156 0.000 1.200 277 Y HN 0.335 nan 8.280 nan 0.000 0.514 278 G N 1.154 109.590 108.800 -0.606 0.000 2.596 278 G HA2 -0.400 3.604 3.960 0.072 0.000 0.304 278 G HA3 -0.400 3.604 3.960 0.072 0.000 0.304 278 G C 0.803 175.313 174.900 -0.649 0.000 1.189 278 G CA 0.823 45.111 45.100 -1.352 0.000 0.986 278 G HN 0.197 nan 8.290 nan 0.000 0.548 279 F N 1.038 120.936 119.950 -0.088 0.000 2.365 279 F HA 0.259 4.831 4.527 0.074 0.000 0.300 279 F C 2.132 177.869 175.800 -0.105 0.000 1.090 279 F CA 1.031 59.035 58.000 0.007 0.000 1.408 279 F CB -0.184 38.813 39.000 -0.004 0.000 1.060 279 F HN 0.155 nan 8.300 nan 0.000 0.534 280 L N 1.202 122.433 121.223 0.015 0.000 3.035 280 L HA 0.205 4.588 4.340 0.072 0.000 0.232 280 L C -0.160 176.698 176.870 -0.019 0.000 1.341 280 L CA -0.581 54.223 54.840 -0.060 0.000 1.177 280 L CB -0.452 41.572 42.059 -0.058 0.000 1.555 280 L HN -0.011 nan 8.230 nan 0.000 0.473 281 L N 2.342 123.583 121.223 0.031 0.000 2.499 281 L HA 0.214 4.598 4.340 0.072 0.000 0.273 281 L C -1.909 174.982 176.870 0.035 0.000 1.195 281 L CA -0.887 53.972 54.840 0.031 0.000 0.882 281 L CB 0.198 42.335 42.059 0.131 0.000 1.133 281 L HN 0.017 nan 8.230 nan 0.000 0.483 282 P HA 0.008 nan 4.420 nan 0.000 0.266 282 P C -0.032 177.265 177.300 -0.005 0.000 1.195 282 P CA 0.292 63.295 63.100 -0.161 0.000 0.768 282 P CB 0.710 32.179 31.700 -0.385 0.000 0.838 283 A N 2.908 125.740 122.820 0.020 0.000 2.024 283 A HA -0.201 4.162 4.320 0.072 0.000 0.220 283 A C 2.072 179.547 177.584 -0.182 0.000 1.164 283 A CA 2.157 54.079 52.037 -0.191 0.000 0.643 283 A CB -1.587 17.296 19.000 -0.194 0.000 0.806 283 A HN 0.617 nan 8.150 nan 0.000 0.451 284 S N -0.746 114.877 115.700 -0.128 0.000 2.469 284 S HA -0.173 4.340 4.470 0.072 0.000 0.238 284 S C 1.540 176.061 174.600 -0.131 0.000 0.998 284 S CA 1.290 59.418 58.200 -0.119 0.000 0.957 284 S CB -0.344 62.795 63.200 -0.102 0.000 0.764 284 S HN 0.725 nan 8.310 nan 0.000 0.514 285 Q N -0.038 119.686 119.800 -0.127 0.000 2.319 285 Q HA 0.347 4.730 4.340 0.072 0.000 0.202 285 Q C 1.570 177.494 176.000 -0.127 0.000 0.896 285 Q CA -0.067 55.662 55.803 -0.123 0.000 0.942 285 Q CB -0.120 28.572 28.738 -0.076 0.000 1.083 285 Q HN 0.602 nan 8.270 nan 0.000 0.510 286 I N 0.625 121.105 120.570 -0.150 0.000 2.099 286 I HA -0.345 3.868 4.170 0.072 0.000 0.239 286 I C 2.121 178.100 176.117 -0.230 0.000 1.066 286 I CA 1.576 62.774 61.300 -0.170 0.000 1.324 286 I CB -0.243 37.615 38.000 -0.237 0.000 1.037 286 I HN 0.207 nan 8.210 nan 0.000 0.401 287 I N 0.388 120.822 120.570 -0.227 0.000 2.179 287 I HA -0.186 4.028 4.170 0.072 0.000 0.242 287 I C -0.458 175.448 176.117 -0.352 0.000 1.088 287 I CA 1.545 62.644 61.300 -0.335 0.000 1.357 287 I CB -1.553 36.367 38.000 -0.134 0.000 1.051 287 I HN 0.176 nan 8.210 nan 0.000 0.409 288 P HA -0.120 nan 4.420 nan 0.000 0.217 288 P C 1.636 178.855 177.300 -0.134 0.000 1.150 288 P CA 1.542 64.472 63.100 -0.284 0.000 0.832 288 P CB -0.154 31.142 31.700 -0.674 0.000 0.787 289 T N -0.451 114.008 114.554 -0.158 0.000 2.708 289 T HA -0.132 4.261 4.350 0.072 0.000 0.266 289 T C 1.919 176.550 174.700 -0.115 0.000 1.037 289 T CA 1.725 63.789 62.100 -0.059 0.000 1.146 289 T CB -0.961 67.890 68.868 -0.028 0.000 0.865 289 T HN 0.047 nan 8.240 nan 0.000 0.435 290 A N 1.398 124.016 122.820 -0.337 0.000 1.877 290 A HA -0.185 4.178 4.320 0.072 0.000 0.216 290 A C 2.292 179.574 177.584 -0.503 0.000 1.186 290 A CA 1.656 53.380 52.037 -0.522 0.000 0.620 290 A CB -0.704 17.708 19.000 -0.979 0.000 0.822 290 A HN 0.557 nan 8.150 nan 0.000 0.443 291 Q N -0.365 119.047 119.800 -0.647 0.000 2.050 291 Q HA -0.235 4.148 4.340 0.072 0.000 0.202 291 Q C 2.155 178.205 176.000 0.083 0.000 0.980 291 Q CA 1.776 57.432 55.803 -0.244 0.000 0.840 291 Q CB -0.297 28.417 28.738 -0.039 0.000 0.898 291 Q HN 0.963 nan 8.270 nan 0.000 0.424 292 E N 0.064 120.329 120.200 0.108 0.000 2.106 292 E HA -0.140 4.253 4.350 0.072 0.000 0.192 292 E C 1.698 178.340 176.600 0.070 0.000 0.984 292 E CA 1.559 58.022 56.400 0.104 0.000 0.806 292 E CB -0.302 29.507 29.700 0.181 0.000 0.750 292 E HN 0.125 nan 8.360 nan 0.000 0.458 293 T N 1.047 115.659 114.554 0.096 0.000 2.788 293 T HA -0.199 4.194 4.350 0.072 0.000 0.268 293 T C 1.223 176.000 174.700 0.128 0.000 1.044 293 T CA 1.280 63.419 62.100 0.065 0.000 1.139 293 T CB -0.581 68.338 68.868 0.086 0.000 0.867 293 T HN 0.439 nan 8.240 nan 0.000 0.454 294 W N 2.000 123.350 121.300 0.084 0.000 2.338 294 W HA -0.156 4.548 4.660 0.073 0.000 0.304 294 W C 1.503 177.963 176.519 -0.098 0.000 1.212 294 W CA 0.875 58.170 57.345 -0.082 0.000 1.264 294 W CB -0.375 29.138 29.460 0.088 0.000 1.142 294 W HN 0.251 nan 8.180 nan 0.000 0.512 295 L N 0.725 121.821 121.223 -0.211 0.000 2.083 295 L HA -0.132 4.251 4.340 0.072 0.000 0.209 295 L C 2.830 179.521 176.870 -0.299 0.000 1.083 295 L CA 1.512 56.152 54.840 -0.333 0.000 0.752 295 L CB -1.640 40.324 42.059 -0.158 0.000 0.899 295 L HN 0.071 nan 8.230 nan 0.000 0.433 296 G N -0.192 108.501 108.800 -0.177 0.000 2.421 296 G HA2 -0.176 3.828 3.960 0.072 0.000 0.216 296 G HA3 -0.176 3.828 3.960 0.072 0.000 0.216 296 G C 1.605 176.463 174.900 -0.070 0.000 1.171 296 G CA 0.849 45.912 45.100 -0.061 0.000 0.775 296 G HN 0.173 nan 8.290 nan 0.000 0.543 297 V N 0.750 120.534 119.914 -0.216 0.000 2.358 297 V HA -0.115 4.049 4.120 0.072 0.000 0.246 297 V C 2.675 178.570 176.094 -0.331 0.000 1.047 297 V CA 1.565 63.743 62.300 -0.202 0.000 1.035 297 V CB -0.418 31.280 31.823 -0.207 0.000 0.658 297 V HN 0.348 nan 8.190 nan 0.000 0.452 298 L N 0.127 120.934 121.223 -0.694 0.000 2.083 298 L HA -0.150 4.234 4.340 0.072 0.000 0.209 298 L C 2.403 179.065 176.870 -0.345 0.000 1.083 298 L CA 2.404 56.824 54.840 -0.700 0.000 0.752 298 L CB -1.027 40.347 42.059 -1.142 0.000 0.899 298 L HN 0.351 nan 8.230 nan 0.000 0.433 299 T N -0.007 114.372 114.554 -0.291 0.000 2.708 299 T HA -0.169 4.224 4.350 0.072 0.000 0.266 299 T C 1.968 176.578 174.700 -0.150 0.000 1.037 299 T CA 2.097 64.083 62.100 -0.191 0.000 1.146 299 T CB -0.337 68.421 68.868 -0.183 0.000 0.865 299 T HN 0.353 nan 8.240 nan 0.000 0.435 300 I N 0.653 121.130 120.570 -0.156 0.000 2.286 300 I HA -0.165 4.048 4.170 0.072 0.000 0.248 300 I C 2.517 178.594 176.117 -0.068 0.000 1.115 300 I CA 1.278 62.500 61.300 -0.129 0.000 1.392 300 I CB -0.389 37.546 38.000 -0.109 0.000 1.065 300 I HN 0.258 nan 8.210 nan 0.000 0.418 301 M N 0.008 119.571 119.600 -0.061 0.000 2.159 301 M HA -0.221 4.302 4.480 0.072 0.000 0.263 301 M C 2.109 178.375 176.300 -0.057 0.000 1.063 301 M CA 1.810 57.092 55.300 -0.030 0.000 1.110 301 M CB -0.450 32.139 32.600 -0.019 0.000 1.374 301 M HN 0.177 nan 8.290 nan 0.000 0.411 302 E N -0.791 119.364 120.200 -0.075 0.000 2.110 302 E HA -0.244 4.149 4.350 0.072 0.000 0.193 302 E C 1.829 178.383 176.600 -0.077 0.000 0.988 302 E CA 1.297 57.654 56.400 -0.071 0.000 0.804 302 E CB -0.200 29.456 29.700 -0.073 0.000 0.745 302 E HN 0.561 nan 8.360 nan 0.000 0.458 303 H N -0.169 118.793 119.070 -0.181 0.000 2.389 303 H HA -0.039 4.560 4.556 0.072 0.000 0.299 303 H C 1.927 177.070 175.328 -0.309 0.000 1.081 303 H CA 1.856 57.771 56.048 -0.223 0.000 1.345 303 H CB 0.131 29.745 29.762 -0.247 0.000 1.393 303 H HN -0.015 nan 8.280 nan 0.000 0.520 304 T N 0.730 115.122 114.554 -0.270 0.000 2.746 304 T HA -0.143 4.250 4.350 0.072 0.000 0.267 304 T C 1.972 176.603 174.700 -0.115 0.000 1.039 304 T CA 1.229 63.163 62.100 -0.276 0.000 1.142 304 T CB -0.380 68.431 68.868 -0.095 0.000 0.866 304 T HN 0.237 nan 8.240 nan 0.000 0.444 305 L N 1.588 122.754 121.223 -0.095 0.000 2.083 305 L HA -0.004 4.379 4.340 0.072 0.000 0.209 305 L C 1.798 178.621 176.870 -0.079 0.000 1.083 305 L CA 1.639 56.442 54.840 -0.062 0.000 0.752 305 L CB -0.420 41.601 42.059 -0.062 0.000 0.899 305 L HN 0.140 nan 8.230 nan 0.000 0.433 306 N N -0.491 118.126 118.700 -0.139 0.000 2.373 306 N HA 0.068 4.851 4.740 0.072 0.000 0.181 306 N C -0.144 175.270 175.510 -0.161 0.000 1.082 306 N CA 0.252 53.215 53.050 -0.146 0.000 0.885 306 N CB 0.131 38.517 38.487 -0.168 0.000 0.977 306 N HN 0.543 nan 8.380 nan 0.000 0.462 307 N N 0.000 118.585 118.700 -0.192 0.000 1.763 307 N HA 0.000 4.783 4.740 0.072 0.000 0.220 307 N CA 0.000 52.998 53.050 -0.087 0.000 0.885 307 N CB 0.000 38.352 38.487 -0.225 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667