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 2g6g_1_A DATA FIRST_RESID 32 DATA SEQUENCE PDTSVINGPD RPAGIPDPAG TTVAGGGAVY TVVPHLSXPH WAAQDFAKSL DATA SEQUENCE QSFRLGcANL KNRQGWQDVc AQAFQTPIHS FQAKRFFERY FTPWQVAGNG DATA SEQUENCE SLAGTVTGYY EPVLKGDGRR TERARFPIYG IPDDFISVPL PAGLRGGKNL DATA SEQUENCE VRIRQTGKNS GTIDNAGGTH TADLSRFPIT ARTTAIKGRF EGSRFLPYHT DATA SEQUENCE RNQINGGALD GKAPILGYAE DPVELFFXHI QGSGRLKTPS GKYIRIGYAD DATA SEQUENCE KNEHPYVSIG RYXADKGYLK LGQTSXQGIK AYXRQNPQRL AEVLGQNPSY DATA SEQUENCE IFFRELXXXX XDGPVGALGT PLXGEYAGAI DRHYITLGAP LFVATAHPVT DATA SEQUENCE RKALNRLIXA QDTGSAIKGA VRVDYFWGYG DEAGELAGKQ KTTGYVWQLL DATA SEQUENCE PNGXKPEYRP 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 32 P HA 0.000 nan 4.420 nan 0.000 0.216 32 P C 0.000 177.310 177.300 0.017 0.000 1.155 32 P CA 0.000 63.115 63.100 0.024 0.000 0.800 32 P CB 0.000 31.712 31.700 0.020 0.000 0.726 33 D N -0.360 120.045 120.400 0.009 0.000 2.354 33 D HA 0.336 4.977 4.640 0.002 0.000 0.247 33 D C 0.597 176.886 176.300 -0.018 0.000 1.138 33 D CA 0.486 54.496 54.000 0.018 0.000 0.958 33 D CB 1.636 42.460 40.800 0.040 0.000 1.144 33 D HN -0.119 nan 8.370 nan 0.000 0.458 34 T N -0.875 113.674 114.554 -0.007 0.000 2.955 34 T HA 0.041 4.392 4.350 0.002 0.000 0.251 34 T C 0.890 175.577 174.700 -0.023 0.000 1.002 34 T CA -0.158 61.922 62.100 -0.032 0.000 0.970 34 T CB 0.136 68.995 68.868 -0.016 0.000 1.091 34 T HN 0.486 nan 8.240 nan 0.000 0.495 35 S N 1.679 117.389 115.700 0.016 0.000 2.596 35 S HA 0.456 4.927 4.470 0.002 0.000 0.260 35 S C -0.224 174.398 174.600 0.037 0.000 1.336 35 S CA -0.530 57.693 58.200 0.038 0.000 0.993 35 S CB 0.600 63.842 63.200 0.070 0.000 0.923 35 S HN 0.128 nan 8.310 nan 0.000 0.567 36 V N 0.948 120.890 119.914 0.048 0.000 2.733 36 V HA 0.415 4.536 4.120 0.002 0.000 0.306 36 V C -0.488 175.640 176.094 0.056 0.000 1.084 36 V CA -0.711 61.616 62.300 0.046 0.000 0.905 36 V CB 1.436 33.277 31.823 0.030 0.000 1.010 36 V HN 0.911 nan 8.190 nan 0.000 0.424 37 I N 4.354 124.966 120.570 0.070 0.000 2.352 37 I HA 0.274 4.446 4.170 0.002 0.000 0.290 37 I C 0.413 176.553 176.117 0.038 0.000 1.036 37 I CA -0.113 61.220 61.300 0.054 0.000 1.336 37 I CB 1.147 39.186 38.000 0.065 0.000 1.407 37 I HN 0.848 nan 8.210 nan 0.000 0.497 38 N N 5.017 123.735 118.700 0.030 0.000 2.424 38 N HA 0.764 5.505 4.740 0.002 0.000 0.257 38 N C 0.015 175.541 175.510 0.027 0.000 1.250 38 N CA -0.420 52.647 53.050 0.028 0.000 0.946 38 N CB 0.885 39.387 38.487 0.025 0.000 1.175 38 N HN 0.833 nan 8.380 nan 0.000 0.477 39 G N -0.964 107.853 108.800 0.029 0.000 2.351 39 G HA2 0.115 4.076 3.960 0.002 0.000 0.353 39 G HA3 0.115 4.076 3.960 0.002 0.000 0.353 39 G C -3.038 171.884 174.900 0.037 0.000 1.358 39 G CA -1.196 43.922 45.100 0.030 0.000 0.995 39 G HN 0.654 nan 8.290 nan 0.000 0.611 40 P HA 0.288 nan 4.420 nan 0.000 0.267 40 P C -0.436 176.902 177.300 0.064 0.000 1.209 40 P CA -0.088 63.041 63.100 0.049 0.000 0.763 40 P CB 0.426 32.152 31.700 0.043 0.000 0.816 41 D N 3.002 123.452 120.400 0.084 0.000 2.730 41 D HA -0.068 4.573 4.640 0.002 0.000 0.225 41 D C 0.824 177.213 176.300 0.149 0.000 1.107 41 D CA 0.693 54.773 54.000 0.133 0.000 0.837 41 D CB 0.396 41.295 40.800 0.165 0.000 1.171 41 D HN 0.111 nan 8.370 nan 0.000 0.498 42 R N 3.158 123.764 120.500 0.175 0.000 2.694 42 R HA 0.186 4.527 4.340 0.002 0.000 0.268 42 R C -2.078 174.382 176.300 0.266 0.000 1.061 42 R CA -1.397 54.815 56.100 0.187 0.000 1.133 42 R CB -0.503 29.886 30.300 0.149 0.000 1.020 42 R HN 0.244 nan 8.270 nan 0.000 0.475 43 P HA -0.044 nan 4.420 nan 0.000 0.264 43 P C -0.195 177.171 177.300 0.110 0.000 1.183 43 P CA 0.433 63.592 63.100 0.098 0.000 0.763 43 P CB 0.533 32.265 31.700 0.055 0.000 0.807 44 A N 3.352 126.129 122.820 -0.072 0.000 2.044 44 A HA 0.452 4.774 4.320 0.002 0.000 0.213 44 A C 1.174 178.640 177.584 -0.196 0.000 1.169 44 A CA 1.058 52.898 52.037 -0.328 0.000 0.724 44 A CB -1.034 17.614 19.000 -0.585 0.000 0.840 44 A HN 0.775 nan 8.150 nan 0.000 0.463 45 G N -0.925 107.806 108.800 -0.114 0.000 2.750 45 G HA2 -0.164 3.797 3.960 0.002 0.000 0.228 45 G HA3 -0.164 3.797 3.960 0.002 0.000 0.228 45 G C -0.379 174.463 174.900 -0.098 0.000 1.367 45 G CA -0.093 44.954 45.100 -0.087 0.000 0.871 45 G HN 0.697 nan 8.290 nan 0.000 0.560 46 I N 1.819 122.347 120.570 -0.070 0.000 2.390 46 I HA 0.330 4.501 4.170 0.002 0.000 0.283 46 I C -2.160 173.928 176.117 -0.048 0.000 1.016 46 I CA -1.949 59.316 61.300 -0.058 0.000 1.151 46 I CB 2.161 40.137 38.000 -0.040 0.000 1.293 46 I HN 0.184 nan 8.210 nan 0.000 0.458 47 P HA 0.039 nan 4.420 nan 0.000 0.268 47 P C -0.668 176.601 177.300 -0.052 0.000 1.204 47 P CA -0.138 62.930 63.100 -0.053 0.000 0.768 47 P CB 0.441 32.095 31.700 -0.076 0.000 0.842 48 D N 4.634 125.014 120.400 -0.034 0.000 2.443 48 D HA 0.048 4.690 4.640 0.002 0.000 0.239 48 D C -1.772 174.440 176.300 -0.146 0.000 1.136 48 D CA -0.416 53.552 54.000 -0.054 0.000 0.879 48 D CB 0.194 41.002 40.800 0.014 0.000 1.195 48 D HN 0.302 nan 8.370 nan 0.000 0.443 49 P HA 0.139 nan 4.420 nan 0.000 0.276 49 P C -0.859 176.334 177.300 -0.178 0.000 1.252 49 P CA -0.538 62.485 63.100 -0.129 0.000 0.802 49 P CB 0.562 32.214 31.700 -0.081 0.000 1.035 50 A N 0.570 123.289 122.820 -0.169 0.000 2.565 50 A HA 0.376 4.697 4.320 0.002 0.000 0.237 50 A C 1.470 178.975 177.584 -0.132 0.000 1.053 50 A CA 0.971 52.901 52.037 -0.177 0.000 0.755 50 A CB -1.602 17.313 19.000 -0.142 0.000 0.980 50 A HN 0.926 nan 8.150 nan 0.000 0.506 51 G N 1.779 110.498 108.800 -0.134 0.000 2.217 51 G HA2 -0.211 3.750 3.960 0.002 0.000 0.246 51 G HA3 -0.211 3.750 3.960 0.002 0.000 0.246 51 G C 0.476 175.347 174.900 -0.048 0.000 0.990 51 G CA 0.389 45.446 45.100 -0.072 0.000 0.627 51 G HN 1.306 nan 8.290 nan 0.000 0.522 52 T N 2.342 116.840 114.554 -0.094 0.000 2.928 52 T HA 0.473 4.824 4.350 0.002 0.000 0.305 52 T C 0.339 175.104 174.700 0.108 0.000 1.035 52 T CA 1.204 63.295 62.100 -0.013 0.000 1.145 52 T CB 1.133 69.970 68.868 -0.052 0.000 0.963 52 T HN 0.480 nan 8.240 nan 0.000 0.545 53 T N 2.307 116.994 114.554 0.222 0.000 2.886 53 T HA 0.576 4.928 4.350 0.002 0.000 0.292 53 T C -0.526 174.367 174.700 0.322 0.000 1.012 53 T CA -0.717 61.556 62.100 0.288 0.000 0.982 53 T CB 1.532 70.496 68.868 0.159 0.000 1.018 53 T HN 0.354 nan 8.240 nan 0.000 0.451 54 V N 1.728 121.872 119.914 0.384 0.000 2.604 54 V HA 0.888 5.009 4.120 0.002 0.000 0.305 54 V C -0.178 176.118 176.094 0.337 0.000 1.043 54 V CA -0.852 61.605 62.300 0.262 0.000 0.888 54 V CB 1.680 33.540 31.823 0.062 0.000 0.995 54 V HN 1.179 nan 8.190 nan 0.000 0.429 55 A N 2.737 125.696 122.820 0.233 0.000 2.401 55 A HA 1.040 5.362 4.320 0.002 0.000 0.310 55 A C -0.078 177.624 177.584 0.196 0.000 1.075 55 A CA -0.139 52.017 52.037 0.197 0.000 0.746 55 A CB 2.023 21.085 19.000 0.103 0.000 1.277 55 A HN 1.546 nan 8.150 nan 0.000 0.425 56 G N -0.830 108.079 108.800 0.181 0.000 2.633 56 G HA2 0.568 4.530 3.960 0.002 0.000 0.299 56 G HA3 0.568 4.530 3.960 0.002 0.000 0.299 56 G C 0.447 175.234 174.900 -0.188 0.000 1.501 56 G CA 0.565 45.733 45.100 0.114 0.000 0.887 56 G HN 2.305 nan 8.290 nan 0.000 0.561 57 G N -0.600 107.862 108.800 -0.563 0.000 2.225 57 G HA2 0.274 4.235 3.960 0.002 0.000 0.267 57 G HA3 0.274 4.235 3.960 0.002 0.000 0.267 57 G C 1.811 176.545 174.900 -0.277 0.000 1.024 57 G CA 1.477 46.012 45.100 -0.941 0.000 0.784 57 G HN 2.844 nan 8.290 nan 0.000 0.507 58 G N -2.328 106.373 108.800 -0.164 0.000 2.179 58 G HA2 0.192 4.153 3.960 0.002 0.000 0.260 58 G HA3 0.192 4.153 3.960 0.002 0.000 0.260 58 G C 0.688 175.505 174.900 -0.139 0.000 0.977 58 G CA 1.254 46.282 45.100 -0.119 0.000 0.641 58 G HN 2.332 nan 8.290 nan 0.000 0.533 59 A N -0.633 122.118 122.820 -0.117 0.000 2.306 59 A HA 0.878 5.199 4.320 0.002 0.000 0.330 59 A C -0.224 177.235 177.584 -0.209 0.000 1.146 59 A CA -0.143 51.756 52.037 -0.231 0.000 0.827 59 A CB 2.082 20.921 19.000 -0.268 0.000 1.178 59 A HN 1.185 nan 8.150 nan 0.000 0.490 60 V N 1.803 121.535 119.914 -0.304 0.000 2.531 60 V HA 0.402 4.523 4.120 0.002 0.000 0.301 60 V C -1.525 174.436 176.094 -0.221 0.000 1.034 60 V CA -0.368 61.844 62.300 -0.147 0.000 0.865 60 V CB 1.186 32.981 31.823 -0.047 0.000 0.995 60 V HN 0.767 nan 8.190 nan 0.000 0.424 61 Y N 1.712 122.102 120.300 0.151 0.000 2.352 61 Y HA 0.705 5.256 4.550 0.002 0.000 0.339 61 Y C 0.545 176.681 175.900 0.394 0.000 0.992 61 Y CA -0.674 57.589 58.100 0.271 0.000 1.100 61 Y CB 2.244 40.865 38.460 0.268 0.000 1.192 61 Y HN 0.537 nan 8.280 nan 0.000 0.458 62 T N 2.834 117.655 114.554 0.445 0.000 2.881 62 T HA 0.317 4.669 4.350 0.002 0.000 0.291 62 T C -0.597 174.090 174.700 -0.020 0.000 0.990 62 T CA -0.751 61.472 62.100 0.205 0.000 0.976 62 T CB 1.025 69.945 68.868 0.087 0.000 0.970 62 T HN 0.316 nan 8.240 nan 0.000 0.438 63 V N 4.480 124.148 119.914 -0.410 0.000 2.617 63 V HA 0.257 4.378 4.120 0.002 0.000 0.304 63 V C 0.709 176.619 176.094 -0.305 0.000 1.040 63 V CA 0.036 61.949 62.300 -0.645 0.000 1.149 63 V CB 0.079 31.397 31.823 -0.842 0.000 0.914 63 V HN 0.758 nan 8.190 nan 0.000 0.487 64 V N 3.453 123.210 119.914 -0.262 0.000 3.074 64 V HA 0.746 4.867 4.120 0.002 0.000 0.314 64 V C -2.767 173.156 176.094 -0.285 0.000 1.117 64 V CA -2.883 59.309 62.300 -0.181 0.000 1.014 64 V CB 1.790 33.594 31.823 -0.031 0.000 1.057 64 V HN 0.646 nan 8.190 nan 0.000 0.438 65 P HA 0.253 nan 4.420 nan 0.000 0.269 65 P C 0.582 177.622 177.300 -0.432 0.000 1.215 65 P CA -0.003 62.932 63.100 -0.276 0.000 0.780 65 P CB 0.219 31.807 31.700 -0.187 0.000 0.898 66 H N 1.027 119.782 119.070 -0.525 0.000 2.457 66 H HA -0.072 4.485 4.556 0.002 0.000 0.297 66 H C 1.517 176.263 175.328 -0.970 0.000 1.092 66 H CA 1.419 56.889 56.048 -0.963 0.000 1.309 66 H CB -0.044 29.065 29.762 -1.087 0.000 1.382 66 H HN 0.340 nan 8.280 nan 0.000 0.535 67 L N 1.134 122.103 121.223 -0.422 0.000 2.492 67 L HA -0.025 4.316 4.340 0.002 0.000 0.223 67 L C 1.486 178.208 176.870 -0.247 0.000 1.132 67 L CA -0.095 54.591 54.840 -0.256 0.000 0.850 67 L CB -0.016 41.975 42.059 -0.114 0.000 0.966 67 L HN 0.147 nan 8.230 nan 0.000 0.454 71 H N -1.185 117.945 119.070 0.100 0.000 3.047 71 H HA -0.243 4.314 4.556 0.002 0.000 0.263 71 H C 1.192 176.616 175.328 0.161 0.000 1.168 71 H CA 1.222 57.346 56.048 0.127 0.000 1.152 71 H CB -1.188 28.644 29.762 0.116 0.000 1.278 71 H HN 0.635 nan 8.280 nan 0.000 0.339 72 W N 1.347 122.625 121.300 -0.037 0.000 2.278 72 W HA -0.396 4.265 4.660 0.002 0.000 0.339 72 W C 2.301 178.968 176.519 0.247 0.000 1.348 72 W CA 2.809 60.123 57.345 -0.051 0.000 1.289 72 W CB -0.827 28.525 29.460 -0.181 0.000 1.124 72 W HN 0.423 nan 8.180 nan 0.000 0.469 73 A N 0.571 123.525 122.820 0.224 0.000 2.032 73 A HA -0.080 4.241 4.320 0.002 0.000 0.221 73 A C 2.043 179.728 177.584 0.169 0.000 1.165 73 A CA 2.700 54.836 52.037 0.165 0.000 0.645 73 A CB -1.263 17.852 19.000 0.192 0.000 0.807 73 A HN 0.488 nan 8.150 nan 0.000 0.453 74 A N -1.538 121.358 122.820 0.126 0.000 2.208 74 A HA 0.176 4.498 4.320 0.002 0.000 0.209 74 A C 1.038 178.604 177.584 -0.029 0.000 1.161 74 A CA 0.201 52.283 52.037 0.075 0.000 0.782 74 A CB -0.104 18.947 19.000 0.085 0.000 0.816 74 A HN 0.463 nan 8.150 nan 0.000 0.477 75 Q N 0.644 120.317 119.800 -0.211 0.000 2.417 75 Q HA 0.135 4.476 4.340 0.002 0.000 0.241 75 Q C -0.512 175.213 176.000 -0.458 0.000 1.008 75 Q CA -0.230 55.281 55.803 -0.487 0.000 0.901 75 Q CB 0.332 28.521 28.738 -0.915 0.000 1.259 75 Q HN 0.275 nan 8.270 nan 0.000 0.489 76 D N 1.457 121.683 120.400 -0.290 0.000 2.551 76 D HA 0.042 4.684 4.640 0.002 0.000 0.223 76 D C 0.256 176.457 176.300 -0.164 0.000 1.144 76 D CA -0.009 53.913 54.000 -0.129 0.000 1.025 76 D CB -0.450 40.339 40.800 -0.018 0.000 1.085 76 D HN 0.374 nan 8.370 nan 0.000 0.506 77 F N 1.207 121.147 119.950 -0.017 0.000 2.293 77 F HA -0.110 4.418 4.527 0.002 0.000 0.300 77 F C 2.485 178.334 175.800 0.082 0.000 1.086 77 F CA 0.712 58.731 58.000 0.031 0.000 1.375 77 F CB -0.063 38.954 39.000 0.029 0.000 1.045 77 F HN 0.378 nan 8.300 nan 0.000 0.516 78 A N 0.496 123.421 122.820 0.175 0.000 1.883 78 A HA -0.229 4.092 4.320 0.002 0.000 0.217 78 A C 2.254 179.806 177.584 -0.053 0.000 1.186 78 A CA 1.759 53.829 52.037 0.055 0.000 0.624 78 A CB -0.584 18.420 19.000 0.007 0.000 0.822 78 A HN 0.299 nan 8.150 nan 0.000 0.444 79 K N -0.107 120.173 120.400 -0.199 0.000 2.057 79 K HA -0.091 4.230 4.320 0.002 0.000 0.207 79 K C 2.345 178.681 176.600 -0.441 0.000 1.049 79 K CA 1.507 57.497 56.287 -0.496 0.000 0.931 79 K CB -0.269 31.611 32.500 -1.034 0.000 0.714 79 K HN 0.440 nan 8.250 nan 0.000 0.440 80 S N 1.722 117.296 115.700 -0.210 0.000 2.383 80 S HA -0.119 4.352 4.470 0.002 0.000 0.229 80 S C 1.830 176.644 174.600 0.356 0.000 1.030 80 S CA 0.877 59.143 58.200 0.109 0.000 1.002 80 S CB -0.185 63.064 63.200 0.081 0.000 0.829 80 S HN 0.269 nan 8.310 nan 0.000 0.467 81 L N 1.304 122.766 121.223 0.399 0.000 2.056 81 L HA -0.161 4.181 4.340 0.002 0.000 0.207 81 L C 2.488 179.437 176.870 0.132 0.000 1.078 81 L CA 1.398 56.440 54.840 0.336 0.000 0.749 81 L CB -0.439 41.699 42.059 0.132 0.000 0.901 81 L HN 0.401 nan 8.230 nan 0.000 0.433 82 Q N -1.156 118.657 119.800 0.022 0.000 2.084 82 Q HA -0.233 4.108 4.340 0.002 0.000 0.202 82 Q C 2.335 178.354 176.000 0.031 0.000 0.978 82 Q CA 1.843 57.628 55.803 -0.030 0.000 0.844 82 Q CB -0.169 28.529 28.738 -0.067 0.000 0.898 82 Q HN 0.415 nan 8.270 nan 0.000 0.426 83 S N 0.114 115.864 115.700 0.083 0.000 2.356 83 S HA -0.175 4.296 4.470 0.002 0.000 0.223 83 S C 1.609 176.330 174.600 0.202 0.000 1.032 83 S CA 0.988 59.278 58.200 0.149 0.000 1.005 83 S CB -0.311 63.016 63.200 0.213 0.000 0.867 83 S HN 0.418 nan 8.310 nan 0.000 0.449 84 F N 2.421 122.473 119.950 0.169 0.000 2.126 84 F HA -0.054 4.474 4.527 0.002 0.000 0.299 84 F C 2.315 178.175 175.800 0.100 0.000 1.096 84 F CA 1.653 59.779 58.000 0.210 0.000 1.255 84 F CB -0.350 38.889 39.000 0.399 0.000 0.997 84 F HN 0.138 nan 8.300 nan 0.000 0.479 85 R N -0.037 120.444 120.500 -0.032 0.000 2.096 85 R HA -0.159 4.183 4.340 0.002 0.000 0.235 85 R C 2.282 178.586 176.300 0.005 0.000 1.127 85 R CA 1.727 57.666 56.100 -0.269 0.000 0.968 85 R CB -0.609 29.341 30.300 -0.584 0.000 0.861 85 R HN 0.363 nan 8.270 nan 0.000 0.440 86 L N -0.716 120.514 121.223 0.011 0.000 2.083 86 L HA -0.117 4.224 4.340 0.002 0.000 0.209 86 L C 2.465 179.325 176.870 -0.016 0.000 1.083 86 L CA 1.416 56.277 54.840 0.035 0.000 0.752 86 L CB -0.643 41.435 42.059 0.032 0.000 0.899 86 L HN 0.372 nan 8.230 nan 0.000 0.433 87 G N -1.537 107.205 108.800 -0.096 0.000 2.484 87 G HA2 -0.173 3.788 3.960 0.002 0.000 0.218 87 G HA3 -0.173 3.788 3.960 0.002 0.000 0.218 87 G C 1.489 176.278 174.900 -0.185 0.000 1.130 87 G CA 0.458 45.464 45.100 -0.156 0.000 0.784 87 G HN 0.390 nan 8.290 nan 0.000 0.543 88 c N 0.853 119.350 118.600 -0.171 0.000 2.456 88 c HA 0.274 4.846 4.570 0.002 0.000 0.279 88 c C 3.335 177.421 174.090 -0.007 0.000 1.427 88 c CA 0.308 56.586 56.329 -0.085 0.000 1.778 88 c CB -0.838 41.727 42.510 0.090 0.000 1.842 88 c HN 0.576 nan 8.230 nan 0.000 0.531 89 A N 1.385 124.202 122.820 -0.005 0.000 1.940 89 A HA -0.184 4.137 4.320 0.002 0.000 0.219 89 A C 1.917 179.478 177.584 -0.040 0.000 1.176 89 A CA 2.030 54.050 52.037 -0.028 0.000 0.631 89 A CB -0.334 18.653 19.000 -0.022 0.000 0.814 89 A HN 0.643 nan 8.150 nan 0.000 0.446 90 N N -0.930 117.737 118.700 -0.055 0.000 2.482 90 N HA 0.115 4.856 4.740 0.002 0.000 0.179 90 N C 1.584 177.049 175.510 -0.074 0.000 1.039 90 N CA 0.344 53.359 53.050 -0.059 0.000 0.884 90 N CB -0.297 38.151 38.487 -0.065 0.000 1.113 90 N HN 0.382 nan 8.380 nan 0.000 0.440 91 L N 1.452 122.602 121.223 -0.121 0.000 2.131 91 L HA -0.111 4.231 4.340 0.002 0.000 0.210 91 L C 1.958 178.815 176.870 -0.022 0.000 1.092 91 L CA 1.195 55.929 54.840 -0.177 0.000 0.759 91 L CB -0.131 41.732 42.059 -0.327 0.000 0.903 91 L HN 0.125 nan 8.230 nan 0.000 0.435 92 K N 0.050 120.466 120.400 0.027 0.000 2.127 92 K HA -0.246 4.076 4.320 0.002 0.000 0.212 92 K C 1.332 177.994 176.600 0.103 0.000 1.050 92 K CA 2.086 58.428 56.287 0.092 0.000 0.929 92 K CB -0.076 32.448 32.500 0.041 0.000 0.715 92 K HN 0.422 nan 8.250 nan 0.000 0.457 93 N N 0.467 119.203 118.700 0.059 0.000 2.322 93 N HA 0.000 4.742 4.740 0.002 0.000 0.194 93 N C -0.398 175.157 175.510 0.075 0.000 1.126 93 N CA 0.331 53.413 53.050 0.054 0.000 0.845 93 N CB 0.468 38.966 38.487 0.020 0.000 0.976 93 N HN 0.116 nan 8.380 nan 0.000 0.475 94 R N 0.768 121.339 120.500 0.118 0.000 2.407 94 R HA 0.211 4.552 4.340 0.002 0.000 0.303 94 R C -0.029 176.431 176.300 0.267 0.000 0.981 94 R CA -0.704 55.494 56.100 0.163 0.000 0.905 94 R CB 1.136 31.505 30.300 0.114 0.000 1.099 94 R HN -0.085 nan 8.270 nan 0.000 0.459 95 Q N 0.871 120.789 119.800 0.197 0.000 2.286 95 Q HA 0.120 4.461 4.340 0.002 0.000 0.290 95 Q C 0.949 177.055 176.000 0.175 0.000 1.049 95 Q CA 1.931 57.825 55.803 0.153 0.000 0.923 95 Q CB 0.620 29.412 28.738 0.091 0.000 1.183 95 Q HN 0.863 nan 8.270 nan 0.000 0.383 96 G N 2.588 111.441 108.800 0.089 0.000 2.254 96 G HA2 -0.258 3.703 3.960 0.002 0.000 0.225 96 G HA3 -0.258 3.703 3.960 0.002 0.000 0.225 96 G C 0.328 175.155 174.900 -0.121 0.000 1.003 96 G CA 0.139 45.199 45.100 -0.067 0.000 0.622 96 G HN 0.651 nan 8.290 nan 0.000 0.507 97 W N 1.383 122.740 121.300 0.095 0.000 3.220 97 W HA 0.449 5.111 4.660 0.002 0.000 0.328 97 W C 2.326 178.934 176.519 0.148 0.000 1.205 97 W CA 0.683 58.117 57.345 0.148 0.000 1.773 97 W CB 0.349 29.911 29.460 0.170 0.000 1.086 97 W HN 0.331 nan 8.180 nan 0.000 0.622 98 Q N 0.392 120.352 119.800 0.266 0.000 2.050 98 Q HA -0.186 4.155 4.340 0.002 0.000 0.202 98 Q C 1.497 177.607 176.000 0.183 0.000 0.980 98 Q CA 1.882 57.805 55.803 0.199 0.000 0.840 98 Q CB -0.390 28.426 28.738 0.129 0.000 0.898 98 Q HN 0.089 nan 8.270 nan 0.000 0.424 99 D N -0.319 120.169 120.400 0.146 0.000 2.097 99 D HA -0.129 4.513 4.640 0.002 0.000 0.197 99 D C 2.015 178.405 176.300 0.150 0.000 0.984 99 D CA 1.582 55.658 54.000 0.127 0.000 0.826 99 D CB -0.265 40.599 40.800 0.105 0.000 0.973 99 D HN 0.278 nan 8.370 nan 0.000 0.460 100 V N -0.910 119.120 119.914 0.194 0.000 2.427 100 V HA -0.194 3.928 4.120 0.002 0.000 0.248 100 V C 2.503 178.951 176.094 0.590 0.000 1.051 100 V CA 1.122 63.602 62.300 0.300 0.000 1.048 100 V CB -1.186 30.745 31.823 0.181 0.000 0.666 100 V HN 0.157 nan 8.190 nan 0.000 0.456 101 c N 0.900 119.844 118.600 0.574 0.000 2.440 101 c HA 0.139 4.710 4.570 0.002 0.000 0.278 101 c C 3.291 177.614 174.090 0.388 0.000 1.295 101 c CA 1.089 57.721 56.329 0.505 0.000 1.738 101 c CB -1.329 41.392 42.510 0.351 0.000 1.987 101 c HN 0.716 nan 8.230 nan 0.000 0.492 102 A N -0.331 122.644 122.820 0.259 0.000 1.898 102 A HA -0.206 4.115 4.320 0.002 0.000 0.216 102 A C 2.052 179.712 177.584 0.125 0.000 1.181 102 A CA 1.876 54.023 52.037 0.184 0.000 0.620 102 A CB -0.681 18.384 19.000 0.109 0.000 0.819 102 A HN 0.553 nan 8.150 nan 0.000 0.442 103 Q N 0.072 119.895 119.800 0.038 0.000 2.135 103 Q HA -0.070 4.271 4.340 0.002 0.000 0.204 103 Q C 2.002 177.768 176.000 -0.390 0.000 0.981 103 Q CA 2.015 57.721 55.803 -0.161 0.000 0.856 103 Q CB -0.665 27.856 28.738 -0.362 0.000 0.902 103 Q HN 0.570 nan 8.270 nan 0.000 0.425 104 A N -0.672 121.928 122.820 -0.366 0.000 1.917 104 A HA -0.172 4.149 4.320 0.002 0.000 0.219 104 A C 1.697 178.963 177.584 -0.531 0.000 1.182 104 A CA 1.583 53.212 52.037 -0.680 0.000 0.633 104 A CB -0.888 18.056 19.000 -0.094 0.000 0.819 104 A HN 0.487 nan 8.150 nan 0.000 0.448 105 F N -0.327 119.528 119.950 -0.160 0.000 2.780 105 F HA 0.043 4.571 4.527 0.002 0.000 0.299 105 F C 2.178 177.912 175.800 -0.109 0.000 1.146 105 F CA 0.866 58.802 58.000 -0.106 0.000 1.428 105 F CB 0.117 39.086 39.000 -0.053 0.000 1.115 105 F HN 0.306 nan 8.300 nan 0.000 0.583 106 Q N -0.709 119.075 119.800 -0.027 0.000 2.247 106 Q HA 0.134 4.476 4.340 0.002 0.000 0.204 106 Q C -0.061 175.884 176.000 -0.092 0.000 0.872 106 Q CA 0.175 55.957 55.803 -0.034 0.000 0.951 106 Q CB 0.465 29.194 28.738 -0.017 0.000 1.099 106 Q HN 0.079 nan 8.270 nan 0.000 0.501 107 T N 2.853 117.287 114.554 -0.201 0.000 2.771 107 T HA 0.331 4.682 4.350 0.002 0.000 0.281 107 T C -2.507 172.116 174.700 -0.129 0.000 0.982 107 T CA -1.648 60.330 62.100 -0.203 0.000 0.978 107 T CB 1.426 70.031 68.868 -0.438 0.000 0.930 107 T HN -0.092 nan 8.240 nan 0.000 0.447 108 P HA 0.127 nan 4.420 nan 0.000 0.267 108 P C -0.054 177.224 177.300 -0.037 0.000 1.200 108 P CA -0.487 62.632 63.100 0.031 0.000 0.772 108 P CB 0.356 32.171 31.700 0.192 0.000 0.855 109 I N 4.015 124.485 120.570 -0.167 0.000 2.280 109 I HA 0.088 4.260 4.170 0.002 0.000 0.287 109 I C 0.495 176.340 176.117 -0.454 0.000 1.121 109 I CA 0.714 61.867 61.300 -0.245 0.000 1.798 109 I CB -1.787 36.078 38.000 -0.225 0.000 1.489 109 I HN 0.316 nan 8.210 nan 0.000 0.805 110 H N 1.023 120.119 119.070 0.043 0.000 2.930 110 H HA 0.293 4.850 4.556 0.002 0.000 0.371 110 H C 0.772 176.170 175.328 0.116 0.000 1.169 110 H CA -0.462 55.632 56.048 0.076 0.000 1.157 110 H CB 2.012 31.822 29.762 0.081 0.000 1.789 110 H HN 0.071 nan 8.280 nan 0.000 0.547 111 S N 1.610 117.476 115.700 0.277 0.000 2.387 111 S HA -0.107 4.364 4.470 0.002 0.000 0.226 111 S C 1.771 176.507 174.600 0.226 0.000 1.026 111 S CA 0.750 59.110 58.200 0.266 0.000 0.972 111 S CB -0.097 63.258 63.200 0.257 0.000 0.814 111 S HN 0.503 nan 8.310 nan 0.000 0.477 112 F N 2.390 122.401 119.950 0.102 0.000 2.075 112 F HA -0.191 4.337 4.527 0.002 0.000 0.297 112 F C 2.358 178.171 175.800 0.020 0.000 1.113 112 F CA 1.624 59.646 58.000 0.037 0.000 1.218 112 F CB -0.372 38.645 39.000 0.029 0.000 0.984 112 F HN 0.097 nan 8.300 nan 0.000 0.472 113 Q N 0.398 120.326 119.800 0.212 0.000 2.084 113 Q HA -0.093 4.248 4.340 0.002 0.000 0.202 113 Q C 2.383 178.388 176.000 0.009 0.000 0.978 113 Q CA 1.818 57.686 55.803 0.108 0.000 0.844 113 Q CB -0.883 27.951 28.738 0.158 0.000 0.898 113 Q HN 0.508 nan 8.270 nan 0.000 0.426 114 A N 0.760 123.603 122.820 0.038 0.000 1.902 114 A HA -0.241 4.080 4.320 0.002 0.000 0.217 114 A C 2.012 179.585 177.584 -0.019 0.000 1.181 114 A CA 1.721 53.797 52.037 0.064 0.000 0.623 114 A CB -0.513 18.615 19.000 0.212 0.000 0.818 114 A HN 0.289 nan 8.150 nan 0.000 0.443 115 K N -0.657 119.545 120.400 -0.330 0.000 2.032 115 K HA -0.193 4.128 4.320 0.002 0.000 0.209 115 K C 2.297 178.615 176.600 -0.470 0.000 1.048 115 K CA 1.442 57.159 56.287 -0.950 0.000 0.927 115 K CB -0.179 31.662 32.500 -1.100 0.000 0.712 115 K HN 0.303 nan 8.250 nan 0.000 0.441 116 R N -0.122 120.145 120.500 -0.389 0.000 2.096 116 R HA -0.151 4.190 4.340 0.002 0.000 0.235 116 R C 2.279 178.571 176.300 -0.014 0.000 1.127 116 R CA 1.287 57.244 56.100 -0.238 0.000 0.968 116 R CB -0.713 29.441 30.300 -0.243 0.000 0.861 116 R HN 0.312 nan 8.270 nan 0.000 0.440 117 F N 1.066 120.945 119.950 -0.117 0.000 2.069 117 F HA -0.215 4.313 4.527 0.002 0.000 0.298 117 F C 1.947 177.777 175.800 0.051 0.000 1.113 117 F CA 1.403 59.373 58.000 -0.050 0.000 1.214 117 F CB -0.717 38.088 39.000 -0.325 0.000 0.978 117 F HN -0.138 nan 8.300 nan 0.000 0.474 118 F N 0.808 120.698 119.950 -0.100 0.000 2.171 118 F HA -0.150 4.378 4.527 0.002 0.000 0.300 118 F C 2.438 178.241 175.800 0.005 0.000 1.090 118 F CA 1.609 59.546 58.000 -0.105 0.000 1.293 118 F CB -0.579 38.442 39.000 0.036 0.000 1.013 118 F HN 0.052 nan 8.300 nan 0.000 0.486 119 E N -0.141 120.014 120.200 -0.074 0.000 2.107 119 E HA -0.132 4.219 4.350 0.002 0.000 0.191 119 E C 2.200 178.615 176.600 -0.309 0.000 0.982 119 E CA 0.772 56.795 56.400 -0.629 0.000 0.809 119 E CB -0.090 29.335 29.700 -0.458 0.000 0.756 119 E HN 0.404 nan 8.360 nan 0.000 0.459 120 R N -0.684 119.731 120.500 -0.142 0.000 2.140 120 R HA 0.013 4.355 4.340 0.002 0.000 0.213 120 R C 1.274 177.368 176.300 -0.343 0.000 1.059 120 R CA 0.718 56.690 56.100 -0.214 0.000 1.000 120 R CB 0.186 30.352 30.300 -0.225 0.000 0.910 120 R HN 0.196 nan 8.270 nan 0.000 0.455 121 Y N -1.431 118.788 120.300 -0.136 0.000 2.449 121 Y HA 0.236 4.787 4.550 0.002 0.000 0.254 121 Y C -0.142 175.441 175.900 -0.528 0.000 1.140 121 Y CA -0.030 57.864 58.100 -0.344 0.000 1.272 121 Y CB 0.692 38.826 38.460 -0.543 0.000 1.114 121 Y HN -0.180 nan 8.280 nan 0.000 0.525 122 F N -1.425 118.534 119.950 0.015 0.000 2.588 122 F HA 0.518 5.046 4.527 0.002 0.000 0.314 122 F C -0.074 175.816 175.800 0.150 0.000 1.069 122 F CA -1.275 56.782 58.000 0.096 0.000 0.931 122 F CB 1.707 40.810 39.000 0.172 0.000 1.260 122 F HN -0.485 nan 8.300 nan 0.000 0.465 123 T N 3.196 117.909 114.554 0.266 0.000 2.807 123 T HA 0.456 4.808 4.350 0.002 0.000 0.279 123 T C -2.863 171.828 174.700 -0.015 0.000 0.993 123 T CA -1.650 60.460 62.100 0.016 0.000 0.970 123 T CB 1.748 70.597 68.868 -0.031 0.000 0.950 123 T HN 0.088 nan 8.240 nan 0.000 0.441 124 P HA 0.316 nan 4.420 nan 0.000 0.282 124 P C -1.286 175.941 177.300 -0.122 0.000 1.262 124 P CA -0.538 62.458 63.100 -0.173 0.000 0.773 124 P CB 0.349 31.757 31.700 -0.487 0.000 0.879 125 W N 2.580 123.976 121.300 0.160 0.000 2.318 125 W HA 0.416 5.078 4.660 0.002 0.000 0.315 125 W C 0.519 177.170 176.519 0.220 0.000 1.033 125 W CA -0.457 57.005 57.345 0.195 0.000 1.275 125 W CB 0.837 30.429 29.460 0.220 0.000 1.250 125 W HN 0.356 nan 8.180 nan 0.000 0.421 126 Q N 2.175 122.150 119.800 0.292 0.000 2.300 126 Q HA 0.279 4.620 4.340 0.002 0.000 0.280 126 Q C -0.630 175.347 176.000 -0.039 0.000 1.033 126 Q CA 0.227 55.980 55.803 -0.083 0.000 0.903 126 Q CB 0.762 29.439 28.738 -0.102 0.000 1.195 126 Q HN 0.387 nan 8.270 nan 0.000 0.386 127 V N 3.171 122.970 119.914 -0.191 0.000 2.435 127 V HA 0.732 4.853 4.120 0.002 0.000 0.290 127 V C -0.309 175.621 176.094 -0.274 0.000 1.030 127 V CA -0.626 61.551 62.300 -0.203 0.000 0.881 127 V CB 1.163 32.913 31.823 -0.122 0.000 0.983 127 V HN 0.856 nan 8.190 nan 0.000 0.445 128 A N 3.352 125.992 122.820 -0.300 0.000 2.355 128 A HA 0.906 5.227 4.320 0.002 0.000 0.317 128 A C 0.085 177.488 177.584 -0.301 0.000 1.094 128 A CA -0.253 51.635 52.037 -0.248 0.000 0.764 128 A CB 1.639 20.534 19.000 -0.176 0.000 1.230 128 A HN 1.096 nan 8.150 nan 0.000 0.448 129 G N 1.182 109.817 108.800 -0.275 0.000 2.530 129 G HA2 0.481 4.442 3.960 0.002 0.000 0.316 129 G HA3 0.481 4.442 3.960 0.002 0.000 0.316 129 G C -0.331 174.439 174.900 -0.217 0.000 1.298 129 G CA -0.657 44.256 45.100 -0.312 0.000 0.948 129 G HN 0.869 nan 8.290 nan 0.000 0.486 130 N N 0.498 119.084 118.700 -0.190 0.000 2.714 130 N HA -0.244 4.497 4.740 0.002 0.000 0.252 130 N C 1.508 176.955 175.510 -0.105 0.000 1.014 130 N CA 1.920 54.892 53.050 -0.130 0.000 0.735 130 N CB -1.082 37.335 38.487 -0.118 0.000 0.924 130 N HN 2.016 nan 8.380 nan 0.000 0.540 131 G N -1.838 106.899 108.800 -0.105 0.000 2.162 131 G HA2 -0.295 3.666 3.960 0.002 0.000 0.260 131 G HA3 -0.295 3.666 3.960 0.002 0.000 0.260 131 G C -0.067 174.788 174.900 -0.075 0.000 0.976 131 G CA 0.718 45.771 45.100 -0.079 0.000 0.655 131 G HN 0.960 nan 8.290 nan 0.000 0.533 132 S N -1.051 114.591 115.700 -0.097 0.000 2.538 132 S HA 0.664 5.136 4.470 0.002 0.000 0.288 132 S C 1.225 175.763 174.600 -0.104 0.000 1.108 132 S CA -0.595 57.556 58.200 -0.080 0.000 0.971 132 S CB 1.232 64.385 63.200 -0.079 0.000 1.041 132 S HN 0.350 nan 8.310 nan 0.000 0.483 133 L N 2.910 124.102 121.223 -0.052 0.000 2.395 133 L HA 0.246 4.587 4.340 0.002 0.000 0.218 133 L C 1.343 178.153 176.870 -0.099 0.000 1.130 133 L CA 0.389 55.202 54.840 -0.046 0.000 0.826 133 L CB -0.387 41.704 42.059 0.052 0.000 0.941 133 L HN 0.685 nan 8.230 nan 0.000 0.451 134 A N -0.010 122.715 122.820 -0.157 0.000 2.363 134 A HA 0.598 4.919 4.320 0.002 0.000 0.270 134 A C 0.364 177.748 177.584 -0.334 0.000 1.121 134 A CA 0.350 52.121 52.037 -0.443 0.000 0.800 134 A CB 0.401 19.226 19.000 -0.292 0.000 1.052 134 A HN 0.235 nan 8.150 nan 0.000 0.493 135 G N -0.132 108.437 108.800 -0.385 0.000 2.827 135 G HA2 0.601 4.562 3.960 0.002 0.000 0.296 135 G HA3 0.601 4.562 3.960 0.002 0.000 0.296 135 G C -0.912 173.866 174.900 -0.204 0.000 1.362 135 G CA -0.353 44.602 45.100 -0.242 0.000 0.809 135 G HN 0.692 nan 8.290 nan 0.000 0.522 136 T N 0.364 114.839 114.554 -0.131 0.000 2.794 136 T HA 0.549 4.900 4.350 0.002 0.000 0.280 136 T C -0.452 174.213 174.700 -0.057 0.000 0.987 136 T CA -0.206 61.842 62.100 -0.087 0.000 0.993 136 T CB 1.570 70.405 68.868 -0.056 0.000 0.939 136 T HN 0.381 nan 8.240 nan 0.000 0.449 137 V N 4.543 124.431 119.914 -0.043 0.000 2.370 137 V HA 0.603 4.724 4.120 0.002 0.000 0.283 137 V C 0.644 176.767 176.094 0.047 0.000 1.023 137 V CA -0.736 61.560 62.300 -0.005 0.000 0.857 137 V CB 1.313 33.108 31.823 -0.045 0.000 0.985 137 V HN 1.125 nan 8.190 nan 0.000 0.443 138 T N 1.650 116.264 114.554 0.100 0.000 2.841 138 T HA 0.894 5.245 4.350 0.002 0.000 0.276 138 T C 0.028 174.900 174.700 0.286 0.000 1.003 138 T CA -0.540 61.653 62.100 0.155 0.000 0.995 138 T CB 2.104 71.041 68.868 0.114 0.000 1.260 138 T HN 0.904 nan 8.240 nan 0.000 0.581 139 G N -0.292 108.723 108.800 0.358 0.000 2.563 139 G HA2 0.699 4.660 3.960 0.002 0.000 0.302 139 G HA3 0.699 4.660 3.960 0.002 0.000 0.302 139 G C -1.651 173.599 174.900 0.583 0.000 1.301 139 G CA -1.194 44.241 45.100 0.558 0.000 0.965 139 G HN 1.019 nan 8.290 nan 0.000 0.480 140 Y N -0.341 120.189 120.300 0.382 0.000 2.644 140 Y HA 0.842 5.393 4.550 0.002 0.000 0.338 140 Y C -0.930 175.264 175.900 0.491 0.000 1.119 140 Y CA -1.834 56.504 58.100 0.397 0.000 1.060 140 Y CB 1.807 40.438 38.460 0.285 0.000 1.294 140 Y HN 0.906 nan 8.280 nan 0.000 0.472 141 Y N -1.193 119.203 120.300 0.159 0.000 2.744 141 Y HA 0.594 5.146 4.550 0.002 0.000 0.330 141 Y C -1.745 174.294 175.900 0.231 0.000 1.263 141 Y CA -1.476 56.629 58.100 0.009 0.000 1.065 141 Y CB 1.946 40.379 38.460 -0.045 0.000 1.306 141 Y HN 0.807 nan 8.280 nan 0.000 0.459 142 E N 4.130 124.346 120.200 0.027 0.000 2.114 142 E HA 0.413 4.764 4.350 0.002 0.000 0.266 142 E C -2.775 173.707 176.600 -0.197 0.000 0.896 142 E CA -2.763 53.580 56.400 -0.095 0.000 0.750 142 E CB 1.618 31.419 29.700 0.168 0.000 1.121 142 E HN 0.421 nan 8.360 nan 0.000 0.413 143 P HA 0.013 nan 4.420 nan 0.000 0.271 143 P C -0.542 176.778 177.300 0.034 0.000 1.218 143 P CA -0.291 62.764 63.100 -0.075 0.000 0.780 143 P CB 1.182 32.828 31.700 -0.089 0.000 0.901 144 V N 4.069 124.059 119.914 0.126 0.000 2.398 144 V HA 0.361 4.482 4.120 0.002 0.000 0.286 144 V C 0.480 176.640 176.094 0.111 0.000 1.026 144 V CA -0.524 61.838 62.300 0.103 0.000 0.868 144 V CB 1.018 32.942 31.823 0.169 0.000 0.982 144 V HN 0.336 nan 8.190 nan 0.000 0.443 145 L N 2.598 123.874 121.223 0.089 0.000 2.354 145 L HA 0.695 5.037 4.340 0.002 0.000 0.269 145 L C -0.288 176.641 176.870 0.097 0.000 1.005 145 L CA -1.170 53.723 54.840 0.088 0.000 0.819 145 L CB 1.617 43.717 42.059 0.069 0.000 1.311 145 L HN 0.382 nan 8.230 nan 0.000 0.423 146 K N 1.332 121.787 120.400 0.092 0.000 2.412 146 K HA 0.562 4.883 4.320 0.002 0.000 0.281 146 K C 0.254 176.908 176.600 0.090 0.000 1.027 146 K CA 0.303 56.641 56.287 0.085 0.000 0.989 146 K CB 0.910 33.455 32.500 0.074 0.000 0.935 146 K HN 0.905 nan 8.250 nan 0.000 0.475 147 G N 1.406 110.257 108.800 0.084 0.000 2.578 147 G HA2 0.294 4.255 3.960 0.002 0.000 0.302 147 G HA3 0.294 4.255 3.960 0.002 0.000 0.302 147 G C -1.672 173.278 174.900 0.082 0.000 1.243 147 G CA -0.301 44.857 45.100 0.097 0.000 0.843 147 G HN 0.518 nan 8.290 nan 0.000 0.486 148 D N -2.359 118.105 120.400 0.106 0.000 2.623 148 D HA 0.473 5.114 4.640 0.002 0.000 0.241 148 D C 1.180 177.558 176.300 0.130 0.000 1.241 148 D CA 0.259 54.313 54.000 0.089 0.000 0.788 148 D CB 1.733 42.569 40.800 0.059 0.000 1.413 148 D HN 0.638 nan 8.370 nan 0.000 0.429 149 G N 0.974 109.830 108.800 0.094 0.000 2.422 149 G HA2 -0.070 3.892 3.960 0.002 0.000 0.218 149 G HA3 -0.070 3.892 3.960 0.002 0.000 0.218 149 G C 0.564 175.569 174.900 0.175 0.000 1.140 149 G CA 0.603 45.764 45.100 0.101 0.000 0.775 149 G HN 0.302 nan 8.290 nan 0.000 0.545 150 R N -0.247 120.340 120.500 0.145 0.000 2.778 150 R HA 0.451 4.792 4.340 0.002 0.000 0.277 150 R C -0.516 175.742 176.300 -0.071 0.000 0.977 150 R CA -1.012 55.157 56.100 0.115 0.000 0.950 150 R CB 1.482 31.799 30.300 0.029 0.000 1.165 150 R HN 0.041 nan 8.270 nan 0.000 0.474 151 R N 1.171 121.391 120.500 -0.466 0.000 2.570 151 R HA 0.046 4.387 4.340 0.002 0.000 0.277 151 R C -0.208 175.860 176.300 -0.386 0.000 1.039 151 R CA 0.661 56.225 56.100 -0.895 0.000 1.065 151 R CB 0.488 30.126 30.300 -1.103 0.000 0.964 151 R HN 0.882 nan 8.270 nan 0.000 0.428 152 T N -0.900 113.468 114.554 -0.309 0.000 2.716 152 T HA 0.206 4.557 4.350 0.002 0.000 0.286 152 T C 0.768 175.370 174.700 -0.164 0.000 1.052 152 T CA -0.923 61.071 62.100 -0.176 0.000 1.024 152 T CB 1.329 70.135 68.868 -0.103 0.000 1.349 152 T HN 0.620 nan 8.240 nan 0.000 0.525 153 E N -0.202 119.931 120.200 -0.111 0.000 2.209 153 E HA -0.115 4.237 4.350 0.002 0.000 0.196 153 E C 2.117 178.666 176.600 -0.084 0.000 0.993 153 E CA 0.737 57.080 56.400 -0.095 0.000 0.819 153 E CB 0.045 29.707 29.700 -0.064 0.000 0.745 153 E HN 0.334 nan 8.360 nan 0.000 0.477 154 R N 0.267 120.730 120.500 -0.062 0.000 2.103 154 R HA 0.184 4.525 4.340 0.002 0.000 0.212 154 R C 0.684 176.980 176.300 -0.006 0.000 1.107 154 R CA 0.534 56.622 56.100 -0.021 0.000 1.025 154 R CB 0.233 30.535 30.300 0.004 0.000 0.929 154 R HN -0.030 nan 8.270 nan 0.000 0.456 155 A N 2.043 124.851 122.820 -0.019 0.000 2.807 155 A HA 0.215 4.536 4.320 0.002 0.000 0.307 155 A C 0.732 178.275 177.584 -0.069 0.000 1.532 155 A CA -0.074 51.983 52.037 0.035 0.000 1.215 155 A CB -0.101 18.941 19.000 0.070 0.000 1.127 155 A HN 0.205 nan 8.150 nan 0.000 0.543 156 R N 0.846 121.264 120.500 -0.135 0.000 2.307 156 R HA 0.167 4.508 4.340 0.002 0.000 0.200 156 R C -0.886 175.249 176.300 -0.275 0.000 0.893 156 R CA 0.377 56.256 56.100 -0.367 0.000 1.042 156 R CB 0.393 30.297 30.300 -0.661 0.000 1.059 156 R HN 0.660 nan 8.270 nan 0.000 0.530 157 F N 3.233 123.318 119.950 0.224 0.000 2.361 157 F HA 0.333 4.861 4.527 0.003 0.000 0.364 157 F C -1.933 173.917 175.800 0.084 0.000 1.120 157 F CA -2.965 55.133 58.000 0.164 0.000 1.102 157 F CB 1.053 40.114 39.000 0.102 0.000 1.183 157 F HN -0.209 nan 8.300 nan 0.000 0.476 158 P HA 0.138 nan 4.420 nan 0.000 0.271 158 P C -0.382 176.651 177.300 -0.445 0.000 1.216 158 P CA 0.111 62.902 63.100 -0.515 0.000 0.776 158 P CB 1.267 32.553 31.700 -0.689 0.000 0.881 159 I N 3.539 123.832 120.570 -0.462 0.000 2.321 159 I HA 0.269 4.441 4.170 0.002 0.000 0.291 159 I C 0.099 176.118 176.117 -0.163 0.000 0.998 159 I CA -0.834 60.340 61.300 -0.210 0.000 1.227 159 I CB 0.446 38.326 38.000 -0.200 0.000 1.368 159 I HN 0.285 nan 8.210 nan 0.000 0.466 160 Y N 4.007 124.462 120.300 0.259 0.000 2.323 160 Y HA 0.499 5.050 4.550 0.001 0.000 0.331 160 Y C 1.145 177.223 175.900 0.296 0.000 1.092 160 Y CA -0.497 57.773 58.100 0.284 0.000 1.150 160 Y CB 1.641 40.376 38.460 0.459 0.000 1.200 160 Y HN 0.632 nan 8.280 nan 0.000 0.472 161 G N 2.361 111.352 108.800 0.318 0.000 2.563 161 G HA2 0.347 4.308 3.960 0.002 0.000 0.283 161 G HA3 0.347 4.308 3.960 0.002 0.000 0.283 161 G C -0.360 174.531 174.900 -0.015 0.000 1.309 161 G CA -0.863 44.325 45.100 0.147 0.000 1.022 161 G HN 0.652 nan 8.290 nan 0.000 0.501 162 I N 2.080 122.518 120.570 -0.219 0.000 2.662 162 I HA 0.043 4.215 4.170 0.002 0.000 0.285 162 I C -1.710 174.135 176.117 -0.454 0.000 1.161 162 I CA -1.028 59.923 61.300 -0.580 0.000 1.415 162 I CB 1.022 38.737 38.000 -0.474 0.000 1.385 162 I HN 0.191 nan 8.210 nan 0.000 0.552 163 P HA -0.002 nan 4.420 nan 0.000 0.268 163 P C 0.045 177.285 177.300 -0.100 0.000 1.208 163 P CA -0.134 62.799 63.100 -0.280 0.000 0.777 163 P CB 0.526 32.090 31.700 -0.227 0.000 0.875 164 D N 0.809 121.205 120.400 -0.008 0.000 2.182 164 D HA -0.164 4.477 4.640 0.002 0.000 0.201 164 D C 0.953 177.303 176.300 0.084 0.000 0.986 164 D CA 1.550 55.572 54.000 0.038 0.000 0.847 164 D CB -0.342 40.488 40.800 0.050 0.000 0.942 164 D HN 0.549 nan 8.370 nan 0.000 0.467 165 D N -0.942 119.537 120.400 0.132 0.000 2.431 165 D HA -0.064 4.577 4.640 0.002 0.000 0.213 165 D C 0.012 176.430 176.300 0.197 0.000 1.130 165 D CA -0.643 53.468 54.000 0.185 0.000 0.834 165 D CB -0.904 40.022 40.800 0.209 0.000 0.985 165 D HN 0.073 nan 8.370 nan 0.000 0.504 166 F N 2.167 122.048 119.950 -0.114 0.000 2.471 166 F HA 0.317 4.844 4.527 0.001 0.000 0.365 166 F C -0.397 175.298 175.800 -0.175 0.000 1.095 166 F CA -0.703 57.063 58.000 -0.389 0.000 1.174 166 F CB 0.398 38.945 39.000 -0.756 0.000 1.105 166 F HN -0.179 nan 8.300 nan 0.000 0.535 167 I N 5.629 125.899 120.570 -0.501 0.000 2.406 167 I HA 0.190 4.361 4.170 0.002 0.000 0.290 167 I C -0.159 175.727 176.117 -0.385 0.000 0.999 167 I CA -0.531 60.619 61.300 -0.250 0.000 1.124 167 I CB 1.175 39.186 38.000 0.018 0.000 1.289 167 I HN 0.493 nan 8.210 nan 0.000 0.441 168 S N 5.649 121.192 115.700 -0.261 0.000 2.480 168 S HA 0.676 5.147 4.470 0.002 0.000 0.286 168 S C -0.626 173.910 174.600 -0.107 0.000 1.180 168 S CA -0.372 57.721 58.200 -0.178 0.000 1.075 168 S CB 0.876 64.043 63.200 -0.056 0.000 0.996 168 S HN 0.343 nan 8.310 nan 0.000 0.487 169 V N 7.716 127.563 119.914 -0.111 0.000 2.443 169 V HA 0.418 4.539 4.120 0.002 0.000 0.293 169 V C -2.413 173.613 176.094 -0.113 0.000 1.021 169 V CA -2.030 60.180 62.300 -0.150 0.000 0.848 169 V CB 1.605 33.264 31.823 -0.274 0.000 0.998 169 V HN 0.733 nan 8.190 nan 0.000 0.424 170 P HA 0.109 nan 4.420 nan 0.000 0.264 170 P C -0.637 176.614 177.300 -0.081 0.000 1.193 170 P CA 0.075 63.135 63.100 -0.066 0.000 0.763 170 P CB 0.550 32.219 31.700 -0.052 0.000 0.810 171 L N 6.143 127.326 121.223 -0.068 0.000 2.276 171 L HA 0.371 4.713 4.340 0.002 0.000 0.286 171 L C -2.118 174.722 176.870 -0.050 0.000 1.024 171 L CA -2.306 52.490 54.840 -0.073 0.000 0.826 171 L CB 1.712 43.728 42.059 -0.072 0.000 1.211 171 L HN 0.215 nan 8.230 nan 0.000 0.422 172 P HA 0.014 nan 4.420 nan 0.000 0.267 172 P C 0.445 177.728 177.300 -0.027 0.000 1.200 172 P CA -0.111 62.968 63.100 -0.035 0.000 0.772 172 P CB 0.927 32.605 31.700 -0.035 0.000 0.855 173 A N 3.506 126.315 122.820 -0.019 0.000 1.997 173 A HA -0.178 4.143 4.320 0.002 0.000 0.221 173 A C 2.365 179.942 177.584 -0.012 0.000 1.172 173 A CA 2.244 54.273 52.037 -0.012 0.000 0.645 173 A CB -1.805 17.190 19.000 -0.008 0.000 0.813 173 A HN 0.674 nan 8.150 nan 0.000 0.454 174 G N -0.591 108.199 108.800 -0.015 0.000 2.462 174 G HA2 -0.114 3.847 3.960 0.002 0.000 0.220 174 G HA3 -0.114 3.847 3.960 0.002 0.000 0.220 174 G C 1.210 176.102 174.900 -0.015 0.000 1.121 174 G CA 1.068 46.159 45.100 -0.014 0.000 0.758 174 G HN 0.506 nan 8.290 nan 0.000 0.559 175 L N -0.524 120.686 121.223 -0.021 0.000 2.769 175 L HA 0.287 4.628 4.340 0.002 0.000 0.240 175 L C 2.118 178.978 176.870 -0.017 0.000 1.163 175 L CA -0.209 54.617 54.840 -0.023 0.000 0.962 175 L CB 0.273 42.308 42.059 -0.040 0.000 1.258 175 L HN 0.099 nan 8.230 nan 0.000 0.513 176 R N 0.385 120.879 120.500 -0.010 0.000 2.323 176 R HA 0.031 4.373 4.340 0.002 0.000 0.198 176 R C 2.082 178.386 176.300 0.007 0.000 0.988 176 R CA 0.648 56.747 56.100 -0.002 0.000 1.041 176 R CB -0.070 30.230 30.300 0.000 0.000 0.926 176 R HN 0.325 nan 8.270 nan 0.000 0.476 177 G N 0.439 109.243 108.800 0.007 0.000 2.448 177 G HA2 -0.044 3.917 3.960 0.002 0.000 0.218 177 G HA3 -0.044 3.917 3.960 0.002 0.000 0.218 177 G C 1.008 175.919 174.900 0.018 0.000 1.135 177 G CA 0.473 45.581 45.100 0.012 0.000 0.784 177 G HN 0.421 nan 8.290 nan 0.000 0.543 178 G N 0.027 108.836 108.800 0.014 0.000 2.246 178 G HA2 -0.275 3.686 3.960 0.002 0.000 0.273 178 G HA3 -0.275 3.686 3.960 0.002 0.000 0.273 178 G C 0.879 175.800 174.900 0.036 0.000 1.055 178 G CA 0.940 46.055 45.100 0.025 0.000 0.851 178 G HN 0.603 nan 8.290 nan 0.000 0.500 179 K N -0.909 119.506 120.400 0.025 0.000 2.367 179 K HA 0.114 4.436 4.320 0.002 0.000 0.195 179 K C 0.760 177.377 176.600 0.028 0.000 1.060 179 K CA -0.224 56.081 56.287 0.029 0.000 1.022 179 K CB 0.283 32.796 32.500 0.022 0.000 0.894 179 K HN 0.294 nan 8.250 nan 0.000 0.540 180 N N 1.518 120.229 118.700 0.018 0.000 2.518 180 N HA 0.126 4.867 4.740 0.002 0.000 0.266 180 N C -0.655 174.869 175.510 0.022 0.000 1.196 180 N CA 0.044 53.102 53.050 0.013 0.000 0.947 180 N CB 0.566 39.051 38.487 -0.003 0.000 1.098 180 N HN 0.023 nan 8.380 nan 0.000 0.450 181 L N 1.958 123.196 121.223 0.026 0.000 2.260 181 L HA 0.404 4.745 4.340 0.002 0.000 0.289 181 L C 0.271 177.153 176.870 0.021 0.000 1.057 181 L CA -0.832 54.029 54.840 0.036 0.000 0.811 181 L CB 0.412 42.495 42.059 0.040 0.000 1.184 181 L HN 0.254 nan 8.230 nan 0.000 0.429 182 V N 1.376 121.300 119.914 0.016 0.000 3.113 182 V HA 0.672 4.793 4.120 0.002 0.000 0.316 182 V C -0.306 175.797 176.094 0.015 0.000 1.125 182 V CA -1.114 61.184 62.300 -0.003 0.000 1.026 182 V CB 2.144 33.943 31.823 -0.041 0.000 1.080 182 V HN 0.714 nan 8.190 nan 0.000 0.444 183 R N 1.473 121.975 120.500 0.003 0.000 2.604 183 R HA 0.742 5.083 4.340 0.002 0.000 0.287 183 R C -1.159 175.133 176.300 -0.014 0.000 0.970 183 R CA -0.797 55.317 56.100 0.025 0.000 0.946 183 R CB 1.821 32.136 30.300 0.025 0.000 1.127 183 R HN 0.630 nan 8.270 nan 0.000 0.473 184 I N 1.685 122.265 120.570 0.017 0.000 2.530 184 I HA 0.441 4.612 4.170 0.002 0.000 0.297 184 I C 0.007 176.154 176.117 0.050 0.000 1.011 184 I CA -0.715 60.543 61.300 -0.070 0.000 1.107 184 I CB 1.819 39.606 38.000 -0.355 0.000 1.285 184 I HN 0.471 nan 8.210 nan 0.000 0.436 185 R N 3.400 123.893 120.500 -0.013 0.000 2.437 185 R HA 0.315 4.656 4.340 0.002 0.000 0.310 185 R C -0.396 175.895 176.300 -0.015 0.000 0.955 185 R CA -0.697 55.391 56.100 -0.020 0.000 0.851 185 R CB 2.216 32.494 30.300 -0.038 0.000 1.161 185 R HN 0.634 nan 8.270 nan 0.000 0.446 186 Q N 0.814 120.565 119.800 -0.080 0.000 2.364 186 Q HA 0.019 4.360 4.340 0.002 0.000 0.267 186 Q C 0.322 176.301 176.000 -0.033 0.000 0.999 186 Q CA 0.631 56.420 55.803 -0.023 0.000 0.886 186 Q CB 0.852 29.492 28.738 -0.162 0.000 1.243 186 Q HN 0.768 nan 8.270 nan 0.000 0.415 187 T N -0.591 113.960 114.554 -0.005 0.000 3.016 187 T HA 0.473 4.824 4.350 0.002 0.000 0.271 187 T C 0.291 174.988 174.700 -0.004 0.000 0.968 187 T CA 0.112 62.203 62.100 -0.015 0.000 0.891 187 T CB 0.830 69.686 68.868 -0.020 0.000 1.149 187 T HN 0.620 nan 8.240 nan 0.000 0.524 188 G N 0.498 109.305 108.800 0.012 0.000 2.506 188 G HA2 0.426 4.387 3.960 0.002 0.000 0.292 188 G HA3 0.426 4.387 3.960 0.002 0.000 0.292 188 G C 0.024 174.947 174.900 0.038 0.000 1.425 188 G CA -0.233 44.877 45.100 0.017 0.000 0.788 188 G HN 0.079 nan 8.290 nan 0.000 0.490 189 K N -0.607 119.814 120.400 0.035 0.000 2.044 189 K HA -0.103 4.219 4.320 0.002 0.000 0.210 189 K C 1.063 177.706 176.600 0.071 0.000 1.049 189 K CA 2.162 58.478 56.287 0.049 0.000 0.927 189 K CB -0.154 32.367 32.500 0.034 0.000 0.713 189 K HN 0.423 nan 8.250 nan 0.000 0.443 190 N N -0.053 118.684 118.700 0.062 0.000 2.338 190 N HA 0.051 4.792 4.740 0.002 0.000 0.251 190 N C -1.485 174.052 175.510 0.046 0.000 1.199 190 N CA -0.353 52.742 53.050 0.076 0.000 0.879 190 N CB 1.511 40.060 38.487 0.103 0.000 1.159 190 N HN 0.134 nan 8.380 nan 0.000 0.514 191 S N -1.368 114.357 115.700 0.043 0.000 2.564 191 S HA 0.905 5.376 4.470 0.002 0.000 0.274 191 S C -0.324 174.286 174.600 0.016 0.000 1.124 191 S CA -0.827 57.378 58.200 0.009 0.000 0.869 191 S CB 2.382 65.583 63.200 0.002 0.000 1.105 191 S HN 0.077 nan 8.310 nan 0.000 0.472 192 G N -0.347 108.428 108.800 -0.043 0.000 2.687 192 G HA2 0.720 4.681 3.960 0.002 0.000 0.291 192 G HA3 0.720 4.681 3.960 0.002 0.000 0.291 192 G C -1.426 173.406 174.900 -0.113 0.000 1.420 192 G CA -0.491 44.572 45.100 -0.063 0.000 0.796 192 G HN 0.940 nan 8.290 nan 0.000 0.485 193 T N -0.446 114.036 114.554 -0.119 0.000 2.909 193 T HA 0.555 4.906 4.350 0.002 0.000 0.299 193 T C -0.558 174.059 174.700 -0.137 0.000 1.073 193 T CA -0.510 61.520 62.100 -0.116 0.000 0.999 193 T CB 1.122 69.947 68.868 -0.073 0.000 1.098 193 T HN 0.422 nan 8.240 nan 0.000 0.477 194 I N 3.966 124.456 120.570 -0.133 0.000 2.452 194 I HA 0.269 4.441 4.170 0.002 0.000 0.287 194 I C -0.175 175.897 176.117 -0.076 0.000 1.079 194 I CA 0.248 61.478 61.300 -0.117 0.000 1.387 194 I CB 0.466 38.398 38.000 -0.113 0.000 1.404 194 I HN 0.506 nan 8.210 nan 0.000 0.522 195 D N 6.141 126.505 120.400 -0.060 0.000 2.336 195 D HA 0.169 4.810 4.640 0.002 0.000 0.248 195 D C 0.394 176.678 176.300 -0.028 0.000 1.326 195 D CA -0.440 53.536 54.000 -0.040 0.000 0.973 195 D CB 0.732 41.510 40.800 -0.037 0.000 1.255 195 D HN 0.287 nan 8.370 nan 0.000 0.558 196 N N 1.871 120.556 118.700 -0.025 0.000 2.244 196 N HA -0.068 4.673 4.740 0.002 0.000 0.183 196 N C 1.500 177.003 175.510 -0.012 0.000 1.016 196 N CA 1.156 54.196 53.050 -0.016 0.000 0.866 196 N CB 0.126 38.604 38.487 -0.015 0.000 0.980 196 N HN 0.516 nan 8.380 nan 0.000 0.430 197 A N 0.167 122.978 122.820 -0.015 0.000 1.855 197 A HA 0.165 4.486 4.320 0.002 0.000 0.213 197 A C 1.935 179.511 177.584 -0.014 0.000 1.195 197 A CA 1.535 53.564 52.037 -0.013 0.000 0.610 197 A CB -0.716 18.275 19.000 -0.014 0.000 0.837 197 A HN 0.316 nan 8.150 nan 0.000 0.444 198 G N -0.501 108.289 108.800 -0.017 0.000 3.690 198 G HA2 0.444 4.405 3.960 0.002 0.000 0.283 198 G HA3 0.444 4.405 3.960 0.002 0.000 0.283 198 G C 0.604 175.494 174.900 -0.017 0.000 1.057 198 G CA 0.437 45.526 45.100 -0.018 0.000 0.821 198 G HN 0.697 nan 8.290 nan 0.000 0.526 199 G N -0.068 108.726 108.800 -0.010 0.000 2.544 199 G HA2 0.354 4.315 3.960 0.002 0.000 0.242 199 G HA3 0.354 4.315 3.960 0.002 0.000 0.242 199 G C 1.070 175.980 174.900 0.017 0.000 1.247 199 G CA 0.642 45.746 45.100 0.006 0.000 0.840 199 G HN 0.246 nan 8.290 nan 0.000 0.578 200 T N -1.954 112.635 114.554 0.058 0.000 3.015 200 T HA 0.196 4.547 4.350 0.002 0.000 0.250 200 T C 0.535 175.194 174.700 -0.069 0.000 1.057 200 T CA 0.456 62.561 62.100 0.008 0.000 1.066 200 T CB 0.055 68.941 68.868 0.029 0.000 0.959 200 T HN 0.489 nan 8.240 nan 0.000 0.488 201 H N 1.426 120.546 119.070 0.083 0.000 2.747 201 H HA 0.585 5.142 4.556 0.002 0.000 0.371 201 H C -0.288 175.132 175.328 0.153 0.000 1.161 201 H CA -0.669 55.485 56.048 0.177 0.000 1.167 201 H CB 1.647 31.654 29.762 0.408 0.000 1.732 201 H HN 0.185 nan 8.280 nan 0.000 0.544 202 T N -0.377 114.335 114.554 0.263 0.000 2.845 202 T HA 0.747 5.099 4.350 0.002 0.000 0.288 202 T C 0.014 174.866 174.700 0.254 0.000 0.980 202 T CA -0.856 61.359 62.100 0.191 0.000 1.071 202 T CB 0.968 69.912 68.868 0.128 0.000 0.941 202 T HN 0.680 nan 8.240 nan 0.000 0.487 203 A N 2.652 125.596 122.820 0.207 0.000 2.335 203 A HA 0.546 4.868 4.320 0.002 0.000 0.304 203 A C -0.467 177.233 177.584 0.194 0.000 1.118 203 A CA -0.840 51.359 52.037 0.270 0.000 0.757 203 A CB 1.120 20.246 19.000 0.210 0.000 1.188 203 A HN 0.834 nan 8.150 nan 0.000 0.460 204 D N 3.453 124.002 120.400 0.249 0.000 2.441 204 D HA 0.262 4.903 4.640 0.002 0.000 0.221 204 D C 0.992 177.457 176.300 0.275 0.000 1.156 204 D CA -0.262 53.850 54.000 0.187 0.000 0.896 204 D CB 0.383 41.264 40.800 0.135 0.000 1.028 204 D HN 0.477 nan 8.370 nan 0.000 0.509 205 L N 2.472 123.802 121.223 0.179 0.000 2.187 205 L HA -0.196 4.145 4.340 0.002 0.000 0.213 205 L C 2.386 179.387 176.870 0.218 0.000 1.100 205 L CA 1.149 56.096 54.840 0.177 0.000 0.765 205 L CB -0.590 41.479 42.059 0.017 0.000 0.904 205 L HN 0.395 nan 8.230 nan 0.000 0.437 206 S N -0.198 115.589 115.700 0.145 0.000 2.440 206 S HA -0.155 4.316 4.470 0.002 0.000 0.238 206 S C 1.914 176.576 174.600 0.104 0.000 1.010 206 S CA 0.668 58.931 58.200 0.105 0.000 0.972 206 S CB -0.249 62.992 63.200 0.068 0.000 0.774 206 S HN 0.404 nan 8.310 nan 0.000 0.501 207 R N -0.213 120.365 120.500 0.130 0.000 2.297 207 R HA 0.346 4.687 4.340 0.002 0.000 0.197 207 R C -0.561 175.683 176.300 -0.093 0.000 0.943 207 R CA -0.027 56.078 56.100 0.008 0.000 1.038 207 R CB -0.432 29.837 30.300 -0.051 0.000 0.957 207 R HN 0.452 nan 8.270 nan 0.000 0.484 208 F N 2.287 122.225 119.950 -0.021 0.000 2.397 208 F HA 0.273 4.801 4.527 0.002 0.000 0.331 208 F C -1.357 174.411 175.800 -0.054 0.000 1.090 208 F CA -2.636 55.330 58.000 -0.056 0.000 1.065 208 F CB 1.003 39.976 39.000 -0.044 0.000 1.184 208 F HN -0.163 nan 8.300 nan 0.000 0.499 209 P HA 0.133 nan 4.420 nan 0.000 0.231 209 P C -0.437 176.901 177.300 0.062 0.000 1.756 209 P CA 0.519 63.633 63.100 0.024 0.000 0.990 209 P CB -0.507 31.142 31.700 -0.084 0.000 1.973 210 I N 1.573 122.195 120.570 0.086 0.000 2.342 210 I HA 0.217 4.388 4.170 0.002 0.000 0.291 210 I C 1.275 177.421 176.117 0.048 0.000 1.010 210 I CA 0.040 61.378 61.300 0.063 0.000 1.308 210 I CB 1.290 39.323 38.000 0.055 0.000 1.400 210 I HN 0.149 nan 8.210 nan 0.000 0.488 211 T N 1.832 116.410 114.554 0.039 0.000 2.858 211 T HA 0.570 4.921 4.350 0.002 0.000 0.285 211 T C 0.993 175.708 174.700 0.026 0.000 1.052 211 T CA -0.224 61.897 62.100 0.035 0.000 1.009 211 T CB 1.577 70.469 68.868 0.040 0.000 1.241 211 T HN 0.492 nan 8.240 nan 0.000 0.542 212 A N 0.428 123.263 122.820 0.025 0.000 1.948 212 A HA -0.104 4.217 4.320 0.002 0.000 0.220 212 A C 2.284 179.879 177.584 0.019 0.000 1.177 212 A CA 1.432 53.481 52.037 0.020 0.000 0.636 212 A CB -0.840 18.172 19.000 0.021 0.000 0.815 212 A HN 0.794 nan 8.150 nan 0.000 0.449 213 R N -0.629 119.884 120.500 0.022 0.000 2.310 213 R HA 0.046 4.387 4.340 0.002 0.000 0.202 213 R C -0.213 176.097 176.300 0.017 0.000 0.933 213 R CA 0.262 56.374 56.100 0.020 0.000 1.054 213 R CB -0.163 30.149 30.300 0.021 0.000 0.985 213 R HN 0.348 nan 8.270 nan 0.000 0.489 214 T N 0.807 115.372 114.554 0.017 0.000 2.834 214 T HA 0.027 4.378 4.350 0.002 0.000 0.298 214 T C 1.255 175.957 174.700 0.004 0.000 0.966 214 T CA 0.322 62.432 62.100 0.015 0.000 1.141 214 T CB 1.416 70.294 68.868 0.017 0.000 0.905 214 T HN 0.274 nan 8.240 nan 0.000 0.535 215 T N -0.438 114.119 114.554 0.005 0.000 3.003 215 T HA 0.622 4.973 4.350 0.002 0.000 0.261 215 T C 0.300 174.992 174.700 -0.013 0.000 1.003 215 T CA -0.057 62.041 62.100 -0.005 0.000 0.917 215 T CB 0.440 69.308 68.868 0.000 0.000 1.084 215 T HN 0.710 nan 8.240 nan 0.000 0.522 216 A N 1.415 124.229 122.820 -0.009 0.000 2.594 216 A HA 0.719 5.040 4.320 0.002 0.000 0.296 216 A C -1.066 176.506 177.584 -0.020 0.000 1.061 216 A CA -1.224 50.799 52.037 -0.023 0.000 0.689 216 A CB 0.983 19.981 19.000 -0.003 0.000 1.280 216 A HN 0.700 nan 8.150 nan 0.000 0.406 217 I N -1.190 119.345 120.570 -0.058 0.000 2.648 217 I HA 0.829 5.000 4.170 0.002 0.000 0.304 217 I C -0.801 175.315 176.117 -0.002 0.000 1.009 217 I CA -0.982 60.297 61.300 -0.034 0.000 1.114 217 I CB 2.075 39.918 38.000 -0.262 0.000 1.293 217 I HN 0.290 nan 8.210 nan 0.000 0.449 218 K N 3.550 123.980 120.400 0.050 0.000 2.397 218 K HA 0.807 5.128 4.320 0.002 0.000 0.253 218 K C -0.410 176.135 176.600 -0.093 0.000 0.932 218 K CA -0.580 55.592 56.287 -0.191 0.000 0.795 218 K CB 1.932 34.300 32.500 -0.220 0.000 1.159 218 K HN 1.085 nan 8.250 nan 0.000 0.424 219 G N 1.419 110.016 108.800 -0.338 0.000 2.634 219 G HA2 0.668 4.629 3.960 0.002 0.000 0.309 219 G HA3 0.668 4.629 3.960 0.002 0.000 0.309 219 G C -1.543 172.959 174.900 -0.663 0.000 1.299 219 G CA -0.888 43.819 45.100 -0.655 0.000 0.798 219 G HN 0.509 nan 8.290 nan 0.000 0.490 220 R N -1.218 118.765 120.500 -0.862 0.000 2.707 220 R HA 0.639 4.980 4.340 0.002 0.000 0.272 220 R C -1.584 174.411 176.300 -0.508 0.000 1.011 220 R CA -0.911 54.923 56.100 -0.444 0.000 0.893 220 R CB 1.432 31.644 30.300 -0.146 0.000 1.233 220 R HN 0.298 nan 8.270 nan 0.000 0.464 221 F N 0.901 120.846 119.950 -0.007 0.000 2.412 221 F HA 0.303 4.831 4.527 0.001 0.000 0.348 221 F C 0.415 176.226 175.800 0.018 0.000 1.102 221 F CA 0.010 57.983 58.000 -0.045 0.000 1.196 221 F CB 1.377 40.229 39.000 -0.247 0.000 1.144 221 F HN 0.628 nan 8.300 nan 0.000 0.541 222 E N 2.628 122.992 120.200 0.272 0.000 2.378 222 E HA 0.485 4.836 4.350 0.002 0.000 0.282 222 E C 0.196 176.929 176.600 0.221 0.000 0.910 222 E CA 0.106 56.614 56.400 0.180 0.000 0.816 222 E CB 0.872 30.604 29.700 0.053 0.000 1.359 222 E HN 0.765 nan 8.360 nan 0.000 0.397 223 G N 3.520 112.440 108.800 0.200 0.000 2.622 223 G HA2 -0.405 3.556 3.960 0.002 0.000 0.307 223 G HA3 -0.405 3.556 3.960 0.002 0.000 0.307 223 G C 1.041 176.041 174.900 0.165 0.000 1.226 223 G CA 0.908 46.096 45.100 0.146 0.000 0.997 223 G HN 1.343 nan 8.290 nan 0.000 0.551 224 S N 0.519 116.273 115.700 0.090 0.000 2.593 224 S HA 0.383 4.854 4.470 0.002 0.000 0.217 224 S C 0.997 175.695 174.600 0.163 0.000 0.966 224 S CA 1.007 59.204 58.200 -0.004 0.000 0.914 224 S CB 0.122 63.315 63.200 -0.011 0.000 0.776 224 S HN 0.773 nan 8.310 nan 0.000 0.523 225 R N -0.188 120.525 120.500 0.356 0.000 2.832 225 R HA 0.592 4.933 4.340 0.002 0.000 0.271 225 R C -1.657 174.931 176.300 0.481 0.000 0.996 225 R CA -0.816 55.499 56.100 0.358 0.000 0.977 225 R CB 1.218 31.631 30.300 0.189 0.000 1.168 225 R HN 0.322 nan 8.270 nan 0.000 0.482 226 F N 2.607 122.679 119.950 0.203 0.000 2.402 226 F HA 0.444 4.972 4.527 0.002 0.000 0.355 226 F C -1.119 174.740 175.800 0.098 0.000 1.123 226 F CA -0.697 57.311 58.000 0.013 0.000 1.021 226 F CB 0.707 39.666 39.000 -0.069 0.000 1.160 226 F HN 0.172 nan 8.300 nan 0.000 0.451 227 L N 7.216 128.179 121.223 -0.433 0.000 2.334 227 L HA 0.555 4.896 4.340 0.002 0.000 0.272 227 L C -2.267 174.192 176.870 -0.685 0.000 1.020 227 L CA -2.398 52.186 54.840 -0.426 0.000 0.812 227 L CB 1.501 43.358 42.059 -0.337 0.000 1.264 227 L HN 0.445 nan 8.230 nan 0.000 0.439 228 P HA -0.058 nan 4.420 nan 0.000 0.266 228 P C -0.944 176.117 177.300 -0.399 0.000 1.195 228 P CA 0.114 62.697 63.100 -0.862 0.000 0.768 228 P CB 0.235 31.435 31.700 -0.833 0.000 0.838 229 Y N 2.743 122.882 120.300 -0.270 0.000 2.426 229 Y HA -0.022 4.529 4.550 0.002 0.000 0.344 229 Y C 1.589 177.498 175.900 0.015 0.000 1.256 229 Y CA 0.227 58.245 58.100 -0.136 0.000 1.451 229 Y CB 0.309 38.809 38.460 0.067 0.000 1.342 229 Y HN 0.412 nan 8.280 nan 0.000 0.600 230 H N 1.896 120.656 119.070 -0.517 0.000 3.064 230 H HA -0.027 4.531 4.556 0.002 0.000 0.329 230 H C 0.541 175.823 175.328 -0.076 0.000 1.020 230 H CA 0.835 56.700 56.048 -0.304 0.000 1.402 230 H CB 0.328 29.844 29.762 -0.410 0.000 1.379 230 H HN 0.690 nan 8.280 nan 0.000 0.594 231 T N -0.386 114.084 114.554 -0.139 0.000 2.788 231 T HA 0.094 4.445 4.350 0.002 0.000 0.287 231 T C 1.544 176.172 174.700 -0.120 0.000 1.007 231 T CA -0.850 61.102 62.100 -0.247 0.000 1.005 231 T CB 1.470 70.110 68.868 -0.381 0.000 1.012 231 T HN 0.697 nan 8.240 nan 0.000 0.530 232 R N 0.743 121.214 120.500 -0.049 0.000 2.091 232 R HA -0.195 4.147 4.340 0.002 0.000 0.238 232 R C 2.298 178.570 176.300 -0.047 0.000 1.136 232 R CA 1.969 58.071 56.100 0.003 0.000 0.959 232 R CB -0.578 29.857 30.300 0.225 0.000 0.856 232 R HN 0.868 nan 8.270 nan 0.000 0.437 233 N N -0.049 118.622 118.700 -0.050 0.000 2.084 233 N HA -0.219 4.522 4.740 0.002 0.000 0.190 233 N C 1.665 177.136 175.510 -0.065 0.000 1.030 233 N CA 1.588 54.609 53.050 -0.048 0.000 0.849 233 N CB 0.012 38.463 38.487 -0.061 0.000 1.012 233 N HN 0.453 nan 8.380 nan 0.000 0.423 234 Q N 0.342 120.086 119.800 -0.093 0.000 2.084 234 Q HA -0.083 4.259 4.340 0.002 0.000 0.202 234 Q C 2.237 178.133 176.000 -0.173 0.000 0.978 234 Q CA 1.191 56.929 55.803 -0.108 0.000 0.844 234 Q CB 0.015 28.713 28.738 -0.067 0.000 0.898 234 Q HN 0.490 nan 8.270 nan 0.000 0.426 235 I N 0.976 121.414 120.570 -0.219 0.000 2.179 235 I HA -0.295 3.877 4.170 0.002 0.000 0.242 235 I C 1.781 177.841 176.117 -0.096 0.000 1.088 235 I CA 1.224 62.354 61.300 -0.283 0.000 1.357 235 I CB -0.400 37.242 38.000 -0.596 0.000 1.051 235 I HN 0.276 nan 8.210 nan 0.000 0.409 236 N N 0.523 119.206 118.700 -0.029 0.000 2.137 236 N HA -0.157 4.585 4.740 0.002 0.000 0.190 236 N C 1.757 177.307 175.510 0.068 0.000 1.017 236 N CA 1.189 54.288 53.050 0.083 0.000 0.859 236 N CB -0.284 38.250 38.487 0.080 0.000 1.002 236 N HN 0.403 nan 8.380 nan 0.000 0.428 237 G N -0.790 108.015 108.800 0.008 0.000 2.920 237 G HA2 0.266 4.228 3.960 0.002 0.000 0.208 237 G HA3 0.266 4.228 3.960 0.002 0.000 0.208 237 G C 0.770 175.665 174.900 -0.009 0.000 1.159 237 G CA 0.404 45.506 45.100 0.004 0.000 0.784 237 G HN 0.435 nan 8.290 nan 0.000 0.535 238 G N -1.245 107.545 108.800 -0.017 0.000 2.135 238 G HA2 0.080 4.041 3.960 0.002 0.000 0.183 238 G HA3 0.080 4.041 3.960 0.002 0.000 0.183 238 G C 1.109 175.943 174.900 -0.110 0.000 1.004 238 G CA 0.646 45.737 45.100 -0.015 0.000 0.677 238 G HN 1.000 nan 8.290 nan 0.000 0.512 239 A N -0.378 122.301 122.820 -0.234 0.000 2.019 239 A HA 0.267 4.588 4.320 0.002 0.000 0.219 239 A C 2.129 179.453 177.584 -0.433 0.000 1.164 239 A CA 1.681 53.448 52.037 -0.449 0.000 0.644 239 A CB -0.190 18.289 19.000 -0.869 0.000 0.805 239 A HN 0.898 nan 8.150 nan 0.000 0.449 240 L N -0.179 120.840 121.223 -0.339 0.000 2.607 240 L HA 0.097 4.438 4.340 0.002 0.000 0.228 240 L C -0.516 176.280 176.870 -0.122 0.000 1.123 240 L CA -0.459 54.194 54.840 -0.312 0.000 0.890 240 L CB -0.363 41.295 42.059 -0.669 0.000 1.103 240 L HN 0.117 nan 8.230 nan 0.000 0.468 241 D N 1.920 122.297 120.400 -0.039 0.000 2.472 241 D HA 0.146 4.787 4.640 0.002 0.000 0.248 241 D C 1.346 177.670 176.300 0.040 0.000 1.174 241 D CA 1.218 55.248 54.000 0.049 0.000 0.883 241 D CB 0.878 41.702 40.800 0.040 0.000 1.149 241 D HN 0.322 nan 8.370 nan 0.000 0.488 242 G N 2.921 111.766 108.800 0.076 0.000 2.203 242 G HA2 -0.353 3.608 3.960 0.002 0.000 0.263 242 G HA3 -0.353 3.608 3.960 0.002 0.000 0.263 242 G C 0.905 175.837 174.900 0.053 0.000 1.012 242 G CA 0.518 45.657 45.100 0.065 0.000 0.749 242 G HN 0.554 nan 8.290 nan 0.000 0.512 243 K N -0.896 119.532 120.400 0.046 0.000 2.517 243 K HA 0.606 4.927 4.320 0.002 0.000 0.210 243 K C 0.381 176.995 176.600 0.023 0.000 1.166 243 K CA 0.721 57.027 56.287 0.031 0.000 1.030 243 K CB 0.673 33.179 32.500 0.009 0.000 0.974 243 K HN 1.023 nan 8.250 nan 0.000 0.585 244 A N 1.739 124.588 122.820 0.049 0.000 2.589 244 A HA 0.562 4.883 4.320 0.002 0.000 0.296 244 A C -2.959 174.721 177.584 0.159 0.000 1.062 244 A CA -1.104 50.969 52.037 0.061 0.000 0.686 244 A CB 1.150 20.143 19.000 -0.013 0.000 1.282 244 A HN -0.089 nan 8.150 nan 0.000 0.404 245 P HA 0.460 nan 4.420 nan 0.000 0.271 245 P C -0.860 176.536 177.300 0.160 0.000 1.216 245 P CA 0.235 63.402 63.100 0.112 0.000 0.776 245 P CB 0.388 32.125 31.700 0.062 0.000 0.881 246 I N 3.018 123.627 120.570 0.066 0.000 2.378 246 I HA 0.186 4.358 4.170 0.002 0.000 0.291 246 I C 1.237 177.287 176.117 -0.110 0.000 0.992 246 I CA -0.425 60.820 61.300 -0.092 0.000 1.154 246 I CB 1.363 39.226 38.000 -0.227 0.000 1.315 246 I HN 0.223 nan 8.210 nan 0.000 0.448 247 L N 5.604 126.746 121.223 -0.136 0.000 2.554 247 L HA 0.491 4.832 4.340 0.002 0.000 0.225 247 L C 0.902 177.706 176.870 -0.110 0.000 1.104 247 L CA -0.071 54.720 54.840 -0.081 0.000 0.866 247 L CB -0.270 41.763 42.059 -0.045 0.000 1.047 247 L HN 0.793 nan 8.230 nan 0.000 0.468 248 G N -1.238 107.420 108.800 -0.237 0.000 2.321 248 G HA2 0.341 4.302 3.960 0.002 0.000 0.298 248 G HA3 0.341 4.302 3.960 0.002 0.000 0.298 248 G C -2.221 172.444 174.900 -0.391 0.000 1.385 248 G CA -0.653 44.349 45.100 -0.164 0.000 0.856 248 G HN -0.186 nan 8.290 nan 0.000 0.584 249 Y N -0.149 120.139 120.300 -0.019 0.000 2.425 249 Y HA 0.734 5.285 4.550 0.002 0.000 0.344 249 Y C 0.670 176.593 175.900 0.039 0.000 0.969 249 Y CA -0.076 58.025 58.100 0.001 0.000 1.052 249 Y CB 2.373 40.823 38.460 -0.016 0.000 1.215 249 Y HN 0.921 nan 8.280 nan 0.000 0.451 250 A N 1.811 124.764 122.820 0.223 0.000 2.269 250 A HA 0.506 4.828 4.320 0.002 0.000 0.319 250 A C 0.575 178.346 177.584 0.312 0.000 1.110 250 A CA -0.546 51.615 52.037 0.206 0.000 0.847 250 A CB 0.796 19.884 19.000 0.146 0.000 1.161 250 A HN 0.932 nan 8.150 nan 0.000 0.497 251 E N -0.521 119.824 120.200 0.242 0.000 2.276 251 E HA -0.009 4.342 4.350 0.002 0.000 0.193 251 E C -0.702 176.093 176.600 0.326 0.000 0.983 251 E CA 0.579 57.135 56.400 0.261 0.000 0.861 251 E CB 0.283 30.072 29.700 0.148 0.000 0.817 251 E HN 0.722 nan 8.360 nan 0.000 0.485 252 D N -0.076 120.431 120.400 0.177 0.000 2.502 252 D HA 0.096 4.737 4.640 0.002 0.000 0.249 252 D C -1.946 174.244 176.300 -0.183 0.000 1.092 252 D CA -2.302 51.709 54.000 0.018 0.000 0.839 252 D CB 1.932 42.754 40.800 0.036 0.000 1.264 252 D HN -0.266 nan 8.370 nan 0.000 0.511 253 P HA -0.060 nan 4.420 nan 0.000 0.224 253 P C 1.258 178.467 177.300 -0.152 0.000 1.157 253 P CA 0.261 63.020 63.100 -0.569 0.000 0.799 253 P CB 0.476 31.609 31.700 -0.946 0.000 0.809 254 V N 2.392 122.266 119.914 -0.067 0.000 2.307 254 V HA -0.226 3.896 4.120 0.002 0.000 0.245 254 V C 2.860 179.149 176.094 0.326 0.000 1.045 254 V CA 2.370 64.747 62.300 0.128 0.000 1.024 254 V CB -1.438 30.445 31.823 0.101 0.000 0.651 254 V HN 0.271 nan 8.190 nan 0.000 0.449 255 E N 0.258 120.566 120.200 0.180 0.000 2.150 255 E HA -0.196 4.156 4.350 0.002 0.000 0.193 255 E C 2.316 179.037 176.600 0.202 0.000 0.985 255 E CA 1.223 57.748 56.400 0.207 0.000 0.814 255 E CB -0.368 29.398 29.700 0.110 0.000 0.752 255 E HN 0.530 nan 8.360 nan 0.000 0.466 256 L N 0.237 121.528 121.223 0.113 0.000 2.046 256 L HA -0.154 4.187 4.340 0.002 0.000 0.208 256 L C 2.487 179.386 176.870 0.047 0.000 1.077 256 L CA 1.615 56.493 54.840 0.064 0.000 0.747 256 L CB -0.358 41.703 42.059 0.003 0.000 0.896 256 L HN 0.202 nan 8.230 nan 0.000 0.432 257 F N -0.021 119.866 119.950 -0.105 0.000 2.126 257 F HA -0.232 4.296 4.527 0.002 0.000 0.299 257 F C 1.142 176.875 175.800 -0.112 0.000 1.096 257 F CA 0.904 58.780 58.000 -0.206 0.000 1.255 257 F CB -0.146 38.747 39.000 -0.179 0.000 0.997 257 F HN -0.138 nan 8.300 nan 0.000 0.479 261 I N 1.003 121.554 120.570 -0.031 0.000 2.208 261 I HA -0.280 3.891 4.170 0.002 0.000 0.245 261 I C 1.881 177.994 176.117 -0.007 0.000 1.097 261 I CA 1.690 62.953 61.300 -0.062 0.000 1.363 261 I CB -0.080 37.893 38.000 -0.045 0.000 1.051 261 I HN 0.216 nan 8.210 nan 0.000 0.413 262 Q N 0.329 120.162 119.800 0.054 0.000 2.172 262 Q HA -0.005 4.336 4.340 0.002 0.000 0.200 262 Q C 1.758 177.782 176.000 0.040 0.000 0.964 262 Q CA 1.380 57.208 55.803 0.042 0.000 0.855 262 Q CB -0.256 28.455 28.738 -0.045 0.000 0.918 262 Q HN 0.617 nan 8.270 nan 0.000 0.444 263 G N -0.702 108.146 108.800 0.080 0.000 2.175 263 G HA2 -0.242 3.719 3.960 0.002 0.000 0.244 263 G HA3 -0.242 3.719 3.960 0.002 0.000 0.244 263 G C 0.209 175.271 174.900 0.271 0.000 0.982 263 G CA 0.532 45.699 45.100 0.111 0.000 0.641 263 G HN 0.733 nan 8.290 nan 0.000 0.527 264 S N -1.715 114.106 115.700 0.202 0.000 2.643 264 S HA 0.991 5.462 4.470 0.002 0.000 0.270 264 S C -0.167 174.424 174.600 -0.014 0.000 1.166 264 S CA 0.323 58.613 58.200 0.149 0.000 0.815 264 S CB 2.014 65.266 63.200 0.086 0.000 1.139 264 S HN 2.139 nan 8.310 nan 0.000 0.472 265 G N -0.091 108.652 108.800 -0.094 0.000 2.430 265 G HA2 0.623 4.584 3.960 0.002 0.000 0.300 265 G HA3 0.623 4.584 3.960 0.002 0.000 0.300 265 G C -2.130 172.682 174.900 -0.146 0.000 1.330 265 G CA -0.901 44.121 45.100 -0.129 0.000 0.813 265 G HN 0.757 nan 8.290 nan 0.000 0.487 266 R N -0.180 120.239 120.500 -0.135 0.000 2.538 266 R HA 0.555 4.896 4.340 0.002 0.000 0.292 266 R C -0.870 175.412 176.300 -0.030 0.000 1.008 266 R CA -0.707 55.307 56.100 -0.143 0.000 0.896 266 R CB 1.439 31.537 30.300 -0.338 0.000 1.187 266 R HN 0.435 nan 8.270 nan 0.000 0.440 267 L N 3.780 125.015 121.223 0.021 0.000 2.305 267 L HA 0.377 4.719 4.340 0.002 0.000 0.281 267 L C 0.113 177.105 176.870 0.203 0.000 1.085 267 L CA -0.249 54.640 54.840 0.083 0.000 0.813 267 L CB 1.154 43.239 42.059 0.044 0.000 1.157 267 L HN 0.426 nan 8.230 nan 0.000 0.436 268 K N 2.620 123.138 120.400 0.197 0.000 2.263 268 K HA 0.315 4.636 4.320 0.002 0.000 0.272 268 K C -0.086 176.537 176.600 0.039 0.000 1.033 268 K CA -0.540 55.830 56.287 0.137 0.000 0.884 268 K CB 1.038 33.642 32.500 0.173 0.000 1.107 268 K HN 0.687 nan 8.250 nan 0.000 0.460 269 T N 1.544 116.089 114.554 -0.015 0.000 2.849 269 T HA 0.239 4.591 4.350 0.002 0.000 0.284 269 T C -1.788 172.897 174.700 -0.025 0.000 1.004 269 T CA -1.661 60.435 62.100 -0.008 0.000 1.021 269 T CB 0.996 69.857 68.868 -0.012 0.000 1.013 269 T HN 0.373 nan 8.240 nan 0.000 0.527 270 P HA -0.067 nan 4.420 nan 0.000 0.221 270 P C 1.703 178.985 177.300 -0.030 0.000 1.145 270 P CA 0.815 63.905 63.100 -0.016 0.000 0.795 270 P CB -0.049 31.645 31.700 -0.010 0.000 0.775 271 S N -1.496 114.181 115.700 -0.038 0.000 2.447 271 S HA 0.049 4.520 4.470 0.002 0.000 0.233 271 S C 1.619 176.173 174.600 -0.077 0.000 1.006 271 S CA 1.295 59.466 58.200 -0.048 0.000 0.957 271 S CB -1.106 62.068 63.200 -0.043 0.000 0.773 271 S HN 0.300 nan 8.310 nan 0.000 0.507 272 G N 0.542 109.276 108.800 -0.110 0.000 2.176 272 G HA2 -0.202 3.759 3.960 0.002 0.000 0.232 272 G HA3 -0.202 3.759 3.960 0.002 0.000 0.232 272 G C -0.103 174.599 174.900 -0.331 0.000 0.986 272 G CA 0.093 45.079 45.100 -0.189 0.000 0.643 272 G HN 0.556 nan 8.290 nan 0.000 0.522 273 K N -0.181 120.078 120.400 -0.235 0.000 2.185 273 K HA 0.539 4.860 4.320 0.002 0.000 0.271 273 K C -0.458 176.001 176.600 -0.236 0.000 1.013 273 K CA -0.381 55.772 56.287 -0.223 0.000 0.943 273 K CB 0.888 33.335 32.500 -0.088 0.000 0.998 273 K HN 0.270 nan 8.250 nan 0.000 0.468 274 Y N 1.321 121.604 120.300 -0.027 0.000 2.342 274 Y HA 0.336 4.887 4.550 0.002 0.000 0.334 274 Y C 0.280 176.150 175.900 -0.050 0.000 1.067 274 Y CA -0.987 57.082 58.100 -0.052 0.000 1.128 274 Y CB 1.149 39.551 38.460 -0.098 0.000 1.200 274 Y HN 0.260 nan 8.280 nan 0.000 0.464 275 I N 4.716 125.370 120.570 0.139 0.000 2.359 275 I HA 0.333 4.504 4.170 0.002 0.000 0.284 275 I C -0.375 175.737 176.117 -0.008 0.000 1.018 275 I CA -0.523 60.805 61.300 0.046 0.000 1.173 275 I CB 0.789 38.804 38.000 0.025 0.000 1.326 275 I HN 0.493 nan 8.210 nan 0.000 0.462 276 R N 6.283 126.765 120.500 -0.030 0.000 2.340 276 R HA 0.614 4.955 4.340 0.002 0.000 0.300 276 R C -0.796 175.468 176.300 -0.059 0.000 1.069 276 R CA -0.113 55.942 56.100 -0.075 0.000 0.984 276 R CB 0.986 31.241 30.300 -0.076 0.000 1.003 276 R HN 0.536 nan 8.270 nan 0.000 0.459 277 I N 1.479 122.001 120.570 -0.079 0.000 2.499 277 I HA 0.395 4.567 4.170 0.002 0.000 0.288 277 I C 0.157 176.285 176.117 0.018 0.000 1.048 277 I CA -0.497 60.760 61.300 -0.070 0.000 1.062 277 I CB 2.396 40.267 38.000 -0.215 0.000 1.238 277 I HN 0.660 nan 8.210 nan 0.000 0.426 278 G N 3.728 112.606 108.800 0.129 0.000 2.481 278 G HA2 0.393 4.354 3.960 0.002 0.000 0.315 278 G HA3 0.393 4.354 3.960 0.002 0.000 0.315 278 G C -1.535 173.546 174.900 0.301 0.000 1.231 278 G CA -0.604 44.612 45.100 0.192 0.000 0.968 278 G HN 0.447 nan 8.290 nan 0.000 0.482 279 Y N 1.357 121.723 120.300 0.109 0.000 2.805 279 Y HA 0.258 4.809 4.550 0.002 0.000 0.331 279 Y C 1.023 176.865 175.900 -0.095 0.000 1.241 279 Y CA 1.094 59.140 58.100 -0.091 0.000 1.546 279 Y CB 1.097 39.490 38.460 -0.113 0.000 1.248 279 Y HN 0.550 nan 8.280 nan 0.000 0.559 280 A N 3.721 126.058 122.820 -0.805 0.000 2.011 280 A HA 0.248 4.569 4.320 0.002 0.000 0.204 280 A C 0.040 177.152 177.584 -0.787 0.000 1.520 280 A CA 0.945 52.643 52.037 -0.565 0.000 0.819 280 A CB 0.119 18.925 19.000 -0.323 0.000 1.087 280 A HN 0.698 nan 8.150 nan 0.000 0.526 281 D N -1.676 118.152 120.400 -0.954 0.000 2.779 281 D HA 0.392 5.033 4.640 0.002 0.000 0.331 281 D C -1.653 174.406 176.300 -0.402 0.000 1.331 281 D CA -0.217 53.435 54.000 -0.579 0.000 0.866 281 D CB 1.159 41.832 40.800 -0.212 0.000 1.409 281 D HN 0.387 nan 8.370 nan 0.000 0.486 282 K N -0.620 119.805 120.400 0.041 0.000 2.512 282 K HA 0.442 4.764 4.320 0.002 0.000 0.263 282 K C 0.363 177.211 176.600 0.412 0.000 0.966 282 K CA -0.696 55.670 56.287 0.131 0.000 0.851 282 K CB 1.357 33.941 32.500 0.140 0.000 1.395 282 K HN 0.193 nan 8.250 nan 0.000 0.440 283 N N 1.171 120.137 118.700 0.443 0.000 2.512 283 N HA -0.161 4.580 4.740 0.002 0.000 0.183 283 N C -0.310 175.391 175.510 0.318 0.000 1.073 283 N CA 0.937 54.339 53.050 0.586 0.000 0.911 283 N CB -0.380 38.536 38.487 0.715 0.000 0.964 283 N HN 0.847 nan 8.380 nan 0.000 0.447 284 E N -1.444 118.893 120.200 0.230 0.000 3.916 284 E HA -0.207 4.144 4.350 0.002 0.000 0.331 284 E C -0.710 175.921 176.600 0.050 0.000 0.729 284 E CA 0.669 57.139 56.400 0.117 0.000 1.222 284 E CB -2.028 27.722 29.700 0.084 0.000 1.633 284 E HN 0.662 nan 8.360 nan 0.000 0.437 285 H N 1.398 120.553 119.070 0.141 0.000 2.815 285 H HA 0.123 4.681 4.556 0.002 0.000 0.350 285 H C -1.773 173.614 175.328 0.099 0.000 1.080 285 H CA -0.700 55.409 56.048 0.101 0.000 1.433 285 H CB 0.143 29.957 29.762 0.087 0.000 1.432 285 H HN 0.029 nan 8.280 nan 0.000 0.592 286 P HA -0.124 nan 4.420 nan 0.000 0.267 286 P C -0.368 177.029 177.300 0.161 0.000 1.201 286 P CA 0.351 63.543 63.100 0.153 0.000 0.775 286 P CB 0.323 32.092 31.700 0.114 0.000 0.854 287 Y N 2.342 122.676 120.300 0.057 0.000 2.436 287 Y HA 0.272 4.823 4.550 0.002 0.000 0.336 287 Y C -0.373 175.559 175.900 0.052 0.000 1.049 287 Y CA 0.104 58.229 58.100 0.042 0.000 1.294 287 Y CB 0.465 38.937 38.460 0.019 0.000 1.179 287 Y HN 0.036 nan 8.280 nan 0.000 0.520 288 V N 6.045 125.625 119.914 -0.556 0.000 2.495 288 V HA 0.227 4.348 4.120 0.002 0.000 0.298 288 V C -0.263 175.415 176.094 -0.694 0.000 1.031 288 V CA -0.981 61.071 62.300 -0.412 0.000 0.871 288 V CB 1.737 33.450 31.823 -0.184 0.000 0.988 288 V HN 0.798 nan 8.190 nan 0.000 0.432 289 S N 4.484 119.987 115.700 -0.328 0.000 2.455 289 S HA 0.243 4.714 4.470 0.002 0.000 0.278 289 S C 1.181 175.776 174.600 -0.009 0.000 1.216 289 S CA -0.515 57.627 58.200 -0.096 0.000 1.055 289 S CB 0.147 63.435 63.200 0.146 0.000 0.939 289 S HN 0.641 nan 8.310 nan 0.000 0.494 290 I N 3.842 124.412 120.570 0.001 0.000 2.546 290 I HA 0.221 4.392 4.170 0.002 0.000 0.255 290 I C 2.136 178.313 176.117 0.100 0.000 1.163 290 I CA 0.975 62.288 61.300 0.021 0.000 1.457 290 I CB -0.901 37.014 38.000 -0.143 0.000 1.092 290 I HN 0.665 nan 8.210 nan 0.000 0.434 291 G N 1.383 110.247 108.800 0.106 0.000 2.440 291 G HA2 -0.251 3.710 3.960 0.002 0.000 0.218 291 G HA3 -0.251 3.710 3.960 0.002 0.000 0.218 291 G C 1.833 176.784 174.900 0.086 0.000 1.154 291 G CA 0.851 46.015 45.100 0.107 0.000 0.767 291 G HN 0.341 nan 8.290 nan 0.000 0.552 292 R N -1.153 119.404 120.500 0.096 0.000 2.081 292 R HA 0.037 4.379 4.340 0.002 0.000 0.235 292 R C 1.391 177.734 176.300 0.071 0.000 1.131 292 R CA 0.447 56.591 56.100 0.073 0.000 0.960 292 R CB -0.439 29.908 30.300 0.078 0.000 0.856 292 R HN 0.474 nan 8.270 nan 0.000 0.436 296 D N 0.799 121.074 120.400 -0.209 0.000 2.103 296 D HA -0.039 4.602 4.640 0.002 0.000 0.199 296 D C 1.459 177.546 176.300 -0.354 0.000 0.978 296 D CA 1.036 54.884 54.000 -0.254 0.000 0.829 296 D CB 0.001 40.643 40.800 -0.264 0.000 0.981 296 D HN 0.294 nan 8.370 nan 0.000 0.464 297 K N -0.060 120.009 120.400 -0.552 0.000 2.442 297 K HA 0.001 4.322 4.320 0.002 0.000 0.198 297 K C 1.261 177.530 176.600 -0.551 0.000 1.042 297 K CA 0.755 56.634 56.287 -0.680 0.000 0.958 297 K CB 0.244 32.066 32.500 -1.130 0.000 0.766 297 K HN 0.268 nan 8.250 nan 0.000 0.474 298 G N 0.560 109.150 108.800 -0.350 0.000 2.179 298 G HA2 -0.333 3.629 3.960 0.002 0.000 0.260 298 G HA3 -0.333 3.629 3.960 0.002 0.000 0.260 298 G C 0.861 175.691 174.900 -0.116 0.000 0.977 298 G CA 0.552 45.531 45.100 -0.201 0.000 0.641 298 G HN 0.399 nan 8.290 nan 0.000 0.533 299 Y N -0.339 119.877 120.300 -0.141 0.000 2.151 299 Y HA 0.131 4.682 4.550 0.002 0.000 0.284 299 Y C 1.702 177.421 175.900 -0.303 0.000 1.166 299 Y CA 1.279 59.267 58.100 -0.187 0.000 1.163 299 Y CB 0.022 38.321 38.460 -0.267 0.000 0.974 299 Y HN 0.325 nan 8.280 nan 0.000 0.511 300 L N -1.430 119.723 121.223 -0.118 0.000 2.568 300 L HA 0.343 4.685 4.340 0.002 0.000 0.257 300 L C -0.869 175.958 176.870 -0.071 0.000 1.024 300 L CA -1.141 53.627 54.840 -0.120 0.000 0.854 300 L CB 2.412 44.351 42.059 -0.200 0.000 1.460 300 L HN -0.279 nan 8.230 nan 0.000 0.409 301 K N 0.547 120.921 120.400 -0.044 0.000 2.098 301 K HA 0.434 4.755 4.320 0.002 0.000 0.257 301 K C -0.372 176.216 176.600 -0.020 0.000 0.999 301 K CA -0.657 55.611 56.287 -0.032 0.000 0.924 301 K CB 1.279 33.767 32.500 -0.020 0.000 1.028 301 K HN 0.420 nan 8.250 nan 0.000 0.466 302 L N 2.510 123.726 121.223 -0.012 0.000 2.388 302 L HA 0.026 4.368 4.340 0.002 0.000 0.252 302 L C 0.493 177.369 176.870 0.010 0.000 1.357 302 L CA 0.479 55.321 54.840 0.004 0.000 1.214 302 L CB -0.570 41.493 42.059 0.006 0.000 1.392 302 L HN 1.043 nan 8.230 nan 0.000 0.432 303 G N 0.722 109.529 108.800 0.011 0.000 4.242 303 G HA2 -0.109 3.852 3.960 0.002 0.000 0.159 303 G HA3 -0.109 3.852 3.960 0.002 0.000 0.159 303 G C 0.767 175.673 174.900 0.010 0.000 0.921 303 G CA -0.329 44.778 45.100 0.011 0.000 0.910 303 G HN 0.387 nan 8.290 nan 0.000 0.419 304 Q N 1.349 121.151 119.800 0.004 0.000 2.387 304 Q HA 0.169 4.510 4.340 0.002 0.000 0.211 304 Q C 0.028 176.035 176.000 0.012 0.000 0.952 304 Q CA 0.256 56.061 55.803 0.003 0.000 0.957 304 Q CB 0.101 28.835 28.738 -0.007 0.000 1.002 304 Q HN 0.255 nan 8.270 nan 0.000 0.502 305 T N 1.135 115.707 114.554 0.030 0.000 3.455 305 T HA 0.209 4.561 4.350 0.002 0.000 0.286 305 T C -0.206 174.544 174.700 0.083 0.000 1.157 305 T CA -0.218 61.924 62.100 0.069 0.000 1.090 305 T CB -0.125 68.792 68.868 0.082 0.000 1.112 305 T HN 0.284 nan 8.240 nan 0.000 0.779 309 G N 1.446 110.230 108.800 -0.026 0.000 2.404 309 G HA2 -0.142 3.820 3.960 0.002 0.000 0.215 309 G HA3 -0.142 3.820 3.960 0.002 0.000 0.215 309 G C 1.304 176.238 174.900 0.057 0.000 1.174 309 G CA 0.925 46.035 45.100 0.016 0.000 0.780 309 G HN 0.158 nan 8.290 nan 0.000 0.537 310 I N 0.395 120.995 120.570 0.050 0.000 2.226 310 I HA -0.117 4.054 4.170 0.002 0.000 0.245 310 I C 2.686 178.871 176.117 0.113 0.000 1.100 310 I CA 1.181 62.539 61.300 0.096 0.000 1.374 310 I CB -0.115 37.960 38.000 0.124 0.000 1.057 310 I HN 0.088 nan 8.210 nan 0.000 0.413 311 K N 1.179 121.610 120.400 0.051 0.000 2.097 311 K HA -0.156 4.165 4.320 0.002 0.000 0.205 311 K C 2.164 178.784 176.600 0.033 0.000 1.050 311 K CA 1.444 57.750 56.287 0.031 0.000 0.938 311 K CB -0.024 32.474 32.500 -0.004 0.000 0.718 311 K HN 0.320 nan 8.250 nan 0.000 0.442 312 A N 0.477 123.323 122.820 0.043 0.000 1.897 312 A HA -0.110 4.211 4.320 0.002 0.000 0.215 312 A C 1.192 178.806 177.584 0.049 0.000 1.181 312 A CA 0.504 52.563 52.037 0.037 0.000 0.620 312 A CB -0.532 18.489 19.000 0.036 0.000 0.821 312 A HN 0.442 nan 8.150 nan 0.000 0.443 316 Q N 0.157 119.858 119.800 -0.165 0.000 2.376 316 Q HA 0.256 4.598 4.340 0.002 0.000 0.206 316 Q C -0.512 175.337 176.000 -0.252 0.000 0.921 316 Q CA 0.749 56.444 55.803 -0.179 0.000 0.911 316 Q CB 0.701 29.342 28.738 -0.162 0.000 1.032 316 Q HN 0.262 nan 8.270 nan 0.000 0.510 317 N N 1.180 119.643 118.700 -0.395 0.000 2.844 317 N HA 0.165 4.906 4.740 0.002 0.000 0.268 317 N C -2.236 173.106 175.510 -0.280 0.000 1.574 317 N CA -0.876 51.928 53.050 -0.409 0.000 0.838 317 N CB 1.470 39.515 38.487 -0.738 0.000 1.177 317 N HN 0.085 nan 8.380 nan 0.000 0.495 318 P HA -0.119 nan 4.420 nan 0.000 0.229 318 P C 1.121 178.381 177.300 -0.067 0.000 1.160 318 P CA 0.840 63.886 63.100 -0.089 0.000 0.777 318 P CB 0.620 32.294 31.700 -0.045 0.000 0.814 319 Q N -0.043 119.711 119.800 -0.076 0.000 2.436 319 Q HA -0.058 4.284 4.340 0.002 0.000 0.209 319 Q C 1.494 177.466 176.000 -0.046 0.000 0.965 319 Q CA 0.635 56.411 55.803 -0.044 0.000 0.910 319 Q CB 0.152 28.871 28.738 -0.033 0.000 0.980 319 Q HN 0.116 nan 8.270 nan 0.000 0.491 320 R N -0.341 120.102 120.500 -0.095 0.000 2.334 320 R HA 0.075 4.416 4.340 0.002 0.000 0.212 320 R C 1.893 178.150 176.300 -0.071 0.000 0.897 320 R CA -0.043 55.989 56.100 -0.113 0.000 1.056 320 R CB -0.382 29.746 30.300 -0.287 0.000 1.046 320 R HN 0.267 nan 8.270 nan 0.000 0.513 321 L N 1.270 122.457 121.223 -0.060 0.000 1.955 321 L HA -0.169 4.173 4.340 0.002 0.000 0.213 321 L C 2.318 179.157 176.870 -0.053 0.000 1.072 321 L CA 2.052 56.857 54.840 -0.057 0.000 0.755 321 L CB -0.488 41.545 42.059 -0.044 0.000 0.888 321 L HN 0.196 nan 8.230 nan 0.000 0.432 322 A N -0.768 122.039 122.820 -0.022 0.000 1.892 322 A HA -0.324 3.997 4.320 0.002 0.000 0.218 322 A C 2.259 179.824 177.584 -0.032 0.000 1.188 322 A CA 2.165 54.195 52.037 -0.012 0.000 0.631 322 A CB -0.898 18.108 19.000 0.010 0.000 0.822 322 A HN 0.675 nan 8.150 nan 0.000 0.447 323 E N -0.254 119.932 120.200 -0.023 0.000 2.023 323 E HA -0.159 4.192 4.350 0.002 0.000 0.196 323 E C 2.023 178.562 176.600 -0.101 0.000 1.003 323 E CA 1.843 58.230 56.400 -0.022 0.000 0.809 323 E CB -0.204 29.537 29.700 0.068 0.000 0.755 323 E HN 0.321 nan 8.360 nan 0.000 0.449 324 V N 1.196 121.068 119.914 -0.069 0.000 2.261 324 V HA -0.265 3.856 4.120 0.002 0.000 0.246 324 V C 2.555 178.507 176.094 -0.236 0.000 1.047 324 V CA 1.358 63.584 62.300 -0.124 0.000 1.015 324 V CB -0.507 31.292 31.823 -0.039 0.000 0.642 324 V HN 0.290 nan 8.190 nan 0.000 0.446 325 L N 1.119 122.207 121.223 -0.225 0.000 2.012 325 L HA -0.099 4.242 4.340 0.002 0.000 0.210 325 L C 2.560 179.393 176.870 -0.062 0.000 1.073 325 L CA 2.358 57.052 54.840 -0.243 0.000 0.748 325 L CB -1.864 40.098 42.059 -0.162 0.000 0.891 325 L HN 0.405 nan 8.230 nan 0.000 0.431 326 G N -1.704 107.053 108.800 -0.071 0.000 2.586 326 G HA2 -0.218 3.744 3.960 0.002 0.000 0.215 326 G HA3 -0.218 3.744 3.960 0.002 0.000 0.215 326 G C 1.443 176.274 174.900 -0.114 0.000 1.128 326 G CA 0.076 45.141 45.100 -0.057 0.000 0.774 326 G HN 0.341 nan 8.290 nan 0.000 0.543 327 Q N 0.141 119.818 119.800 -0.207 0.000 2.170 327 Q HA -0.057 4.284 4.340 0.002 0.000 0.203 327 Q C 1.085 176.989 176.000 -0.160 0.000 0.976 327 Q CA 0.374 56.008 55.803 -0.282 0.000 0.858 327 Q CB -0.178 28.242 28.738 -0.531 0.000 0.907 327 Q HN 0.677 nan 8.270 nan 0.000 0.433 328 N N 1.400 120.058 118.700 -0.070 0.000 2.469 328 N HA 0.057 4.798 4.740 0.002 0.000 0.239 328 N C -2.015 173.504 175.510 0.013 0.000 1.053 328 N CA -1.532 51.490 53.050 -0.046 0.000 0.937 328 N CB 1.345 39.854 38.487 0.036 0.000 1.163 328 N HN -0.126 nan 8.380 nan 0.000 0.509 329 P HA -0.058 nan 4.420 nan 0.000 0.224 329 P C 0.650 178.013 177.300 0.104 0.000 1.157 329 P CA 0.357 63.453 63.100 -0.006 0.000 0.799 329 P CB 0.137 31.798 31.700 -0.065 0.000 0.809 330 S N -0.541 115.250 115.700 0.151 0.000 2.558 330 S HA 0.008 4.479 4.470 0.002 0.000 0.291 330 S C -0.851 173.879 174.600 0.217 0.000 1.306 330 S CA 0.131 58.452 58.200 0.202 0.000 1.056 330 S CB -0.571 62.739 63.200 0.183 0.000 0.836 330 S HN 0.125 nan 8.310 nan 0.000 0.504 331 Y N 4.032 124.344 120.300 0.021 0.000 2.442 331 Y HA 0.497 5.048 4.550 0.003 0.000 0.330 331 Y C -1.015 174.661 175.900 -0.374 0.000 1.100 331 Y CA -1.096 56.957 58.100 -0.079 0.000 1.034 331 Y CB 1.023 39.406 38.460 -0.129 0.000 1.285 331 Y HN 0.548 nan 8.280 nan 0.000 0.440 332 I N 6.290 126.339 120.570 -0.869 0.000 2.359 332 I HA 0.319 4.490 4.170 0.002 0.000 0.294 332 I C -0.670 174.589 176.117 -1.431 0.000 0.987 332 I CA -0.662 59.977 61.300 -1.102 0.000 1.225 332 I CB 0.637 37.931 38.000 -1.176 0.000 1.366 332 I HN 0.480 nan 8.210 nan 0.000 0.466 333 F N 5.223 124.703 119.950 -0.784 0.000 2.425 333 F HA 0.581 5.109 4.527 0.002 0.000 0.331 333 F C 0.020 175.275 175.800 -0.909 0.000 1.085 333 F CA -0.468 57.153 58.000 -0.633 0.000 1.028 333 F CB 1.371 40.064 39.000 -0.513 0.000 1.177 333 F HN 0.191 nan 8.300 nan 0.000 0.487 334 F N 0.597 120.500 119.950 -0.078 0.000 2.639 334 F HA 0.723 5.251 4.527 0.002 0.000 0.339 334 F C -0.249 175.496 175.800 -0.092 0.000 1.071 334 F CA -1.139 56.782 58.000 -0.131 0.000 0.994 334 F CB 1.836 40.773 39.000 -0.105 0.000 1.341 334 F HN 0.317 nan 8.300 nan 0.000 0.498 335 R N -0.198 120.390 120.500 0.146 0.000 2.808 335 R HA 0.603 4.944 4.340 0.002 0.000 0.272 335 R C -1.780 174.553 176.300 0.056 0.000 0.995 335 R CA -1.057 55.079 56.100 0.060 0.000 0.917 335 R CB 1.593 31.897 30.300 0.007 0.000 1.217 335 R HN 0.497 nan 8.270 nan 0.000 0.471 336 E N 2.061 122.277 120.200 0.026 0.000 2.344 336 E HA 0.227 4.578 4.350 0.002 0.000 0.270 336 E C -0.320 176.285 176.600 0.008 0.000 1.021 336 E CA -0.076 56.331 56.400 0.011 0.000 0.887 336 E CB 0.576 30.280 29.700 0.007 0.000 0.997 336 E HN 0.349 nan 8.360 nan 0.000 0.429 344 G N 2.746 111.565 108.800 0.031 0.000 2.640 344 G HA2 0.142 4.103 3.960 0.002 0.000 0.686 344 G HA3 0.142 4.103 3.960 0.002 0.000 0.686 344 G C -3.061 171.823 174.900 -0.027 0.000 1.229 344 G CA -0.720 44.428 45.100 0.081 0.000 0.796 344 G HN 0.362 nan 8.290 nan 0.000 0.654 345 P HA 0.471 nan 4.420 nan 0.000 0.274 345 P C 0.076 177.293 177.300 -0.138 0.000 1.237 345 P CA -0.342 62.693 63.100 -0.109 0.000 0.793 345 P CB 1.234 32.859 31.700 -0.125 0.000 0.977 346 V N 1.773 121.639 119.914 -0.079 0.000 2.406 346 V HA 0.434 4.556 4.120 0.002 0.000 0.272 346 V C 1.238 177.289 176.094 -0.072 0.000 1.043 346 V CA 0.246 62.506 62.300 -0.066 0.000 0.915 346 V CB 0.544 32.350 31.823 -0.029 0.000 0.988 346 V HN 0.819 nan 8.190 nan 0.000 0.466 347 G N 3.005 111.753 108.800 -0.087 0.000 2.583 347 G HA2 0.503 4.465 3.960 0.002 0.000 0.280 347 G HA3 0.503 4.465 3.960 0.002 0.000 0.280 347 G C 1.117 175.982 174.900 -0.058 0.000 1.376 347 G CA 0.046 45.100 45.100 -0.076 0.000 1.043 347 G HN 0.869 nan 8.290 nan 0.000 0.538 348 A N -0.981 121.803 122.820 -0.060 0.000 2.032 348 A HA -0.065 4.256 4.320 0.002 0.000 0.221 348 A C 2.211 179.760 177.584 -0.057 0.000 1.165 348 A CA 1.759 53.762 52.037 -0.058 0.000 0.645 348 A CB -0.419 18.542 19.000 -0.065 0.000 0.807 348 A HN 0.641 nan 8.150 nan 0.000 0.453 349 L N -1.193 119.992 121.223 -0.063 0.000 2.395 349 L HA 0.240 4.581 4.340 0.002 0.000 0.218 349 L C 1.483 178.315 176.870 -0.064 0.000 1.130 349 L CA 1.569 56.365 54.840 -0.074 0.000 0.826 349 L CB -0.303 41.702 42.059 -0.090 0.000 0.941 349 L HN 0.751 nan 8.230 nan 0.000 0.451 350 G N -1.042 107.727 108.800 -0.052 0.000 2.130 350 G HA2 -0.228 3.733 3.960 0.002 0.000 0.216 350 G HA3 -0.228 3.733 3.960 0.002 0.000 0.216 350 G C 0.371 175.247 174.900 -0.040 0.000 0.999 350 G CA 0.231 45.307 45.100 -0.040 0.000 0.686 350 G HN 0.456 nan 8.290 nan 0.000 0.515 351 T N 1.704 116.229 114.554 -0.048 0.000 2.893 351 T HA 0.660 5.011 4.350 0.002 0.000 0.293 351 T C -2.726 171.944 174.700 -0.050 0.000 1.027 351 T CA -1.045 61.029 62.100 -0.044 0.000 0.988 351 T CB 2.962 71.797 68.868 -0.054 0.000 1.043 351 T HN 0.059 nan 8.240 nan 0.000 0.461 352 P HA 0.270 nan 4.420 nan 0.000 0.271 352 P C -0.520 176.754 177.300 -0.044 0.000 1.216 352 P CA -0.265 62.810 63.100 -0.041 0.000 0.771 352 P CB 0.674 32.369 31.700 -0.009 0.000 0.864 356 E N -0.443 119.444 120.200 -0.521 0.000 3.916 356 E HA -0.269 4.082 4.350 0.002 0.000 0.331 356 E C 0.003 176.108 176.600 -0.825 0.000 0.729 356 E CA 1.867 57.801 56.400 -0.778 0.000 1.222 356 E CB -0.931 28.520 29.700 -0.415 0.000 1.633 356 E HN 0.662 nan 8.360 nan 0.000 0.437 357 Y N -1.099 119.100 120.300 -0.169 0.000 2.707 357 Y HA 0.577 5.128 4.550 0.002 0.000 0.249 357 Y C 0.380 176.287 175.900 0.011 0.000 1.166 357 Y CA 0.248 58.328 58.100 -0.034 0.000 1.184 357 Y CB 1.505 39.968 38.460 0.005 0.000 1.240 357 Y HN 0.188 nan 8.280 nan 0.000 0.547 358 A N -0.449 122.386 122.820 0.025 0.000 2.556 358 A HA 0.939 5.260 4.320 0.002 0.000 0.294 358 A C -0.276 177.347 177.584 0.064 0.000 1.091 358 A CA -0.280 51.804 52.037 0.078 0.000 0.704 358 A CB 1.281 20.331 19.000 0.083 0.000 1.300 358 A HN 0.206 nan 8.150 nan 0.000 0.406 359 G N -1.215 107.668 108.800 0.138 0.000 2.649 359 G HA2 0.768 4.729 3.960 0.002 0.000 0.290 359 G HA3 0.768 4.729 3.960 0.002 0.000 0.290 359 G C -0.907 174.111 174.900 0.198 0.000 1.426 359 G CA 0.144 45.383 45.100 0.231 0.000 0.794 359 G HN 1.790 nan 8.290 nan 0.000 0.483 360 A N -0.360 122.571 122.820 0.184 0.000 2.317 360 A HA 0.820 5.141 4.320 0.002 0.000 0.327 360 A C -0.331 177.275 177.584 0.037 0.000 1.178 360 A CA -0.417 51.640 52.037 0.034 0.000 0.817 360 A CB 0.569 19.470 19.000 -0.164 0.000 1.189 360 A HN 1.549 nan 8.150 nan 0.000 0.489 361 I N -1.204 119.387 120.570 0.036 0.000 3.239 361 I HA 0.618 4.789 4.170 0.002 0.000 0.314 361 I C -0.599 175.553 176.117 0.058 0.000 1.126 361 I CA -1.416 59.923 61.300 0.064 0.000 0.973 361 I CB 1.167 39.230 38.000 0.104 0.000 1.252 361 I HN 0.403 nan 8.210 nan 0.000 0.463 362 D N 1.038 121.507 120.400 0.115 0.000 2.316 362 D HA 0.291 4.932 4.640 0.002 0.000 0.245 362 D C 0.723 177.107 176.300 0.140 0.000 1.171 362 D CA -0.077 54.014 54.000 0.153 0.000 0.856 362 D CB 1.083 42.061 40.800 0.298 0.000 1.090 362 D HN 0.523 nan 8.370 nan 0.000 0.476 363 R N 2.278 122.773 120.500 -0.008 0.000 2.280 363 R HA -0.066 4.275 4.340 0.002 0.000 0.207 363 R C 1.416 177.648 176.300 -0.114 0.000 1.043 363 R CA 0.443 56.503 56.100 -0.066 0.000 1.006 363 R CB 0.059 30.270 30.300 -0.148 0.000 0.885 363 R HN 0.594 nan 8.270 nan 0.000 0.467 364 H N -1.010 118.037 119.070 -0.037 0.000 2.421 364 H HA -0.145 4.412 4.556 0.002 0.000 0.298 364 H C 1.018 176.178 175.328 -0.280 0.000 1.087 364 H CA 1.495 57.401 56.048 -0.238 0.000 1.330 364 H CB 0.090 29.683 29.762 -0.281 0.000 1.388 364 H HN 0.332 nan 8.280 nan 0.000 0.526 365 Y N -0.750 119.743 120.300 0.323 0.000 2.559 365 Y HA 0.183 4.734 4.550 0.002 0.000 0.279 365 Y C 0.927 177.000 175.900 0.287 0.000 1.117 365 Y CA -0.193 58.119 58.100 0.354 0.000 1.263 365 Y CB 1.163 39.793 38.460 0.283 0.000 1.230 365 Y HN -0.087 nan 8.280 nan 0.000 0.528 366 I N 0.982 121.753 120.570 0.334 0.000 2.377 366 I HA 0.173 4.344 4.170 0.002 0.000 0.293 366 I C -0.133 176.078 176.117 0.157 0.000 0.987 366 I CA -0.486 60.964 61.300 0.250 0.000 1.185 366 I CB 1.295 39.433 38.000 0.229 0.000 1.341 366 I HN -0.049 nan 8.210 nan 0.000 0.455 367 T N 6.925 121.572 114.554 0.155 0.000 2.769 367 T HA 0.134 4.486 4.350 0.002 0.000 0.293 367 T C 0.285 175.059 174.700 0.122 0.000 0.931 367 T CA -0.286 61.903 62.100 0.149 0.000 1.139 367 T CB 0.007 69.025 68.868 0.251 0.000 0.881 367 T HN 0.283 nan 8.240 nan 0.000 0.532 368 L N 4.092 125.335 121.223 0.035 0.000 2.601 368 L HA 0.358 4.699 4.340 0.002 0.000 0.277 368 L C 1.301 178.089 176.870 -0.138 0.000 1.219 368 L CA 1.825 56.646 54.840 -0.031 0.000 0.915 368 L CB -0.272 41.750 42.059 -0.063 0.000 1.160 368 L HN 0.931 nan 8.230 nan 0.000 0.494 369 G N 2.690 111.423 108.800 -0.112 0.000 2.232 369 G HA2 -0.179 3.783 3.960 0.002 0.000 0.226 369 G HA3 -0.179 3.783 3.960 0.002 0.000 0.226 369 G C 0.431 175.309 174.900 -0.036 0.000 0.996 369 G CA 0.072 45.039 45.100 -0.222 0.000 0.626 369 G HN 1.216 nan 8.290 nan 0.000 0.509 370 A N 1.510 124.421 122.820 0.151 0.000 2.477 370 A HA 0.618 4.939 4.320 0.002 0.000 0.246 370 A C -1.583 176.231 177.584 0.384 0.000 1.078 370 A CA -0.414 51.908 52.037 0.475 0.000 0.770 370 A CB 0.032 19.321 19.000 0.482 0.000 1.011 370 A HN 0.197 nan 8.150 nan 0.000 0.494 371 P HA 0.192 nan 4.420 nan 0.000 0.265 371 P C -0.783 176.658 177.300 0.235 0.000 1.193 371 P CA 0.242 63.459 63.100 0.195 0.000 0.765 371 P CB 0.420 32.068 31.700 -0.088 0.000 0.823 372 L N 4.158 125.512 121.223 0.218 0.000 2.406 372 L HA 0.416 4.757 4.340 0.002 0.000 0.270 372 L C -0.848 176.195 176.870 0.290 0.000 0.982 372 L CA -0.978 54.026 54.840 0.273 0.000 0.843 372 L CB 0.903 43.094 42.059 0.221 0.000 1.225 372 L HN 0.275 nan 8.230 nan 0.000 0.412 373 F N 5.128 125.244 119.950 0.277 0.000 2.445 373 F HA 0.388 4.916 4.527 0.002 0.000 0.359 373 F C -0.295 175.729 175.800 0.374 0.000 1.101 373 F CA -0.102 58.064 58.000 0.276 0.000 1.177 373 F CB 1.066 40.225 39.000 0.266 0.000 1.110 373 F HN 0.055 nan 8.300 nan 0.000 0.522 374 V N 5.978 125.763 119.914 -0.215 0.000 2.448 374 V HA 0.674 4.795 4.120 0.002 0.000 0.295 374 V C -0.242 175.736 176.094 -0.193 0.000 1.025 374 V CA -0.884 61.380 62.300 -0.060 0.000 0.859 374 V CB 1.277 33.033 31.823 -0.111 0.000 0.988 374 V HN 0.930 nan 8.190 nan 0.000 0.431 375 A N 3.542 126.470 122.820 0.181 0.000 2.258 375 A HA 0.842 5.164 4.320 0.002 0.000 0.316 375 A C -0.089 177.607 177.584 0.186 0.000 1.279 375 A CA -0.264 51.899 52.037 0.210 0.000 0.876 375 A CB 1.295 20.602 19.000 0.512 0.000 1.170 375 A HN 0.832 nan 8.150 nan 0.000 0.520 376 T N 0.501 115.084 114.554 0.048 0.000 2.671 376 T HA 0.698 5.049 4.350 0.002 0.000 0.300 376 T C -0.905 173.808 174.700 0.021 0.000 1.238 376 T CA 0.321 62.442 62.100 0.036 0.000 1.020 376 T CB 1.237 70.069 68.868 -0.061 0.000 1.503 376 T HN 1.601 nan 8.240 nan 0.000 0.497 377 A N 1.255 124.092 122.820 0.027 0.000 2.312 377 A HA 0.621 4.943 4.320 0.002 0.000 0.328 377 A C -0.224 177.397 177.584 0.061 0.000 1.158 377 A CA -0.521 51.548 52.037 0.054 0.000 0.821 377 A CB 0.327 19.367 19.000 0.066 0.000 1.170 377 A HN 0.883 nan 8.150 nan 0.000 0.490 378 H N 3.576 122.656 119.070 0.018 0.000 2.886 378 H HA 0.084 4.641 4.556 0.002 0.000 0.329 378 H C -1.530 173.831 175.328 0.055 0.000 1.044 378 H CA -0.968 55.121 56.048 0.069 0.000 1.456 378 H CB 1.300 31.099 29.762 0.062 0.000 1.464 378 H HN 0.373 nan 8.280 nan 0.000 0.573 379 P HA -0.132 nan 4.420 nan 0.000 0.221 379 P C 1.157 178.464 177.300 0.012 0.000 1.145 379 P CA 0.688 63.736 63.100 -0.087 0.000 0.795 379 P CB 0.667 32.259 31.700 -0.180 0.000 0.775 380 V N -0.229 119.807 119.914 0.204 0.000 2.854 380 V HA -0.052 4.069 4.120 0.002 0.000 0.236 380 V C 2.652 178.840 176.094 0.157 0.000 1.157 380 V CA 2.032 64.438 62.300 0.176 0.000 1.187 380 V CB -1.029 30.886 31.823 0.153 0.000 0.949 380 V HN 0.175 nan 8.190 nan 0.000 0.488 381 T N -2.726 111.942 114.554 0.191 0.000 3.043 381 T HA -0.052 4.300 4.350 0.002 0.000 0.263 381 T C 1.210 175.930 174.700 0.033 0.000 1.094 381 T CA 0.314 62.406 62.100 -0.013 0.000 1.127 381 T CB -0.006 68.736 68.868 -0.209 0.000 0.905 381 T HN 0.301 nan 8.240 nan 0.000 0.490 382 R N -0.282 120.282 120.500 0.107 0.000 4.000 382 R HA -0.105 4.237 4.340 0.002 0.000 0.362 382 R C -0.406 175.931 176.300 0.061 0.000 1.183 382 R CA 0.811 56.960 56.100 0.082 0.000 1.011 382 R CB -2.363 27.967 30.300 0.050 0.000 1.501 382 R HN 0.489 nan 8.270 nan 0.000 0.553 383 K N 0.911 121.339 120.400 0.047 0.000 2.154 383 K HA 0.518 4.839 4.320 0.002 0.000 0.264 383 K C 0.454 177.080 176.600 0.042 0.000 1.008 383 K CA 0.445 56.742 56.287 0.016 0.000 0.937 383 K CB 0.734 33.212 32.500 -0.036 0.000 1.002 383 K HN 0.290 nan 8.250 nan 0.000 0.469 384 A N 2.215 125.046 122.820 0.019 0.000 2.567 384 A HA 0.096 4.417 4.320 0.002 0.000 0.240 384 A C -0.639 176.944 177.584 -0.001 0.000 1.053 384 A CA 0.083 52.136 52.037 0.028 0.000 0.755 384 A CB -0.234 18.788 19.000 0.036 0.000 0.978 384 A HN 0.497 nan 8.150 nan 0.000 0.507 385 L N 3.949 125.162 121.223 -0.017 0.000 2.356 385 L HA 0.422 4.763 4.340 0.002 0.000 0.264 385 L C -0.955 175.809 176.870 -0.175 0.000 1.029 385 L CA -0.127 54.656 54.840 -0.095 0.000 0.897 385 L CB 0.493 42.477 42.059 -0.124 0.000 1.256 385 L HN 0.642 nan 8.230 nan 0.000 0.444 386 N N 5.380 123.975 118.700 -0.175 0.000 2.442 386 N HA 0.629 5.370 4.740 0.002 0.000 0.274 386 N C -1.119 174.114 175.510 -0.462 0.000 1.002 386 N CA -0.403 52.478 53.050 -0.280 0.000 0.910 386 N CB 1.866 40.375 38.487 0.037 0.000 1.244 386 N HN 0.645 nan 8.380 nan 0.000 0.492 387 R N 0.771 120.781 120.500 -0.817 0.000 2.690 387 R HA 0.384 4.725 4.340 0.002 0.000 0.269 387 R C -1.491 174.514 176.300 -0.490 0.000 1.037 387 R CA -0.833 54.928 56.100 -0.564 0.000 0.877 387 R CB 0.799 30.897 30.300 -0.336 0.000 1.255 387 R HN 0.207 nan 8.270 nan 0.000 0.467 388 L N 3.979 125.118 121.223 -0.139 0.000 2.342 388 L HA 0.325 4.666 4.340 0.002 0.000 0.285 388 L C 0.458 177.346 176.870 0.030 0.000 1.095 388 L CA -0.457 54.384 54.840 0.001 0.000 0.843 388 L CB 0.260 42.243 42.059 -0.125 0.000 1.201 388 L HN 0.523 nan 8.230 nan 0.000 0.445 392 Q N 0.049 119.879 119.800 0.050 0.000 2.247 392 Q HA 0.205 4.546 4.340 0.002 0.000 0.211 392 Q C -0.281 175.709 176.000 -0.017 0.000 0.861 392 Q CA 0.077 55.879 55.803 -0.001 0.000 0.949 392 Q CB 0.924 29.657 28.738 -0.008 0.000 1.115 392 Q HN 0.697 nan 8.270 nan 0.000 0.507 393 D N -0.270 120.132 120.400 0.004 0.000 2.559 393 D HA 0.390 5.032 4.640 0.002 0.000 0.250 393 D C -0.770 175.510 176.300 -0.034 0.000 1.135 393 D CA -0.241 53.749 54.000 -0.017 0.000 0.955 393 D CB 1.991 42.804 40.800 0.022 0.000 1.442 393 D HN 0.033 nan 8.370 nan 0.000 0.471 394 T N -2.226 112.282 114.554 -0.076 0.000 2.838 394 T HA 0.890 5.241 4.350 0.002 0.000 0.292 394 T C -0.197 174.415 174.700 -0.146 0.000 1.113 394 T CA -0.816 61.230 62.100 -0.090 0.000 1.008 394 T CB 1.701 70.519 68.868 -0.083 0.000 1.259 394 T HN 0.523 nan 8.240 nan 0.000 0.520 395 G N -0.405 108.313 108.800 -0.136 0.000 2.732 395 G HA2 0.471 4.432 3.960 0.002 0.000 0.296 395 G HA3 0.471 4.432 3.960 0.002 0.000 0.296 395 G C 0.510 175.342 174.900 -0.114 0.000 1.448 395 G CA -0.007 44.992 45.100 -0.168 0.000 0.911 395 G HN 1.173 nan 8.290 nan 0.000 0.528 396 S N 0.091 115.720 115.700 -0.117 0.000 2.399 396 S HA 0.023 4.494 4.470 0.002 0.000 0.231 396 S C 2.138 176.709 174.600 -0.048 0.000 1.022 396 S CA 1.819 59.974 58.200 -0.074 0.000 0.983 396 S CB 0.026 63.177 63.200 -0.081 0.000 0.803 396 S HN 1.530 nan 8.310 nan 0.000 0.480 397 A N 0.629 123.410 122.820 -0.065 0.000 2.275 397 A HA 0.445 4.767 4.320 0.002 0.000 0.212 397 A C 0.551 178.119 177.584 -0.028 0.000 1.201 397 A CA -0.281 51.732 52.037 -0.041 0.000 0.843 397 A CB -0.141 18.828 19.000 -0.052 0.000 0.873 397 A HN 0.472 nan 8.150 nan 0.000 0.492 398 I N 1.605 122.154 120.570 -0.035 0.000 2.281 398 I HA 0.331 4.502 4.170 0.002 0.000 0.293 398 I C -0.586 175.553 176.117 0.038 0.000 1.085 398 I CA 0.028 61.319 61.300 -0.014 0.000 1.257 398 I CB -0.078 37.897 38.000 -0.043 0.000 1.430 398 I HN -0.016 nan 8.210 nan 0.000 0.489 399 K N 4.105 124.537 120.400 0.054 0.000 2.468 399 K HA 0.820 5.141 4.320 0.002 0.000 0.252 399 K C -0.147 176.500 176.600 0.077 0.000 0.932 399 K CA -0.612 55.741 56.287 0.110 0.000 0.794 399 K CB 2.751 35.307 32.500 0.094 0.000 1.241 399 K HN 0.791 nan 8.250 nan 0.000 0.428 400 G N 0.282 109.157 108.800 0.125 0.000 2.465 400 G HA2 0.147 4.108 3.960 0.002 0.000 0.681 400 G HA3 0.147 4.108 3.960 0.002 0.000 0.681 400 G C 0.337 175.070 174.900 -0.278 0.000 1.340 400 G CA -0.232 44.800 45.100 -0.113 0.000 0.884 400 G HN 0.473 nan 8.290 nan 0.000 0.650 401 A N -0.439 121.942 122.820 -0.732 0.000 1.898 401 A HA 0.399 4.721 4.320 0.002 0.000 0.216 401 A C 1.366 178.808 177.584 -0.236 0.000 1.181 401 A CA 2.241 53.884 52.037 -0.657 0.000 0.620 401 A CB -0.051 18.450 19.000 -0.832 0.000 0.819 401 A HN 1.710 nan 8.150 nan 0.000 0.442 402 V N 0.495 120.270 119.914 -0.232 0.000 2.275 402 V HA 0.628 4.750 4.120 0.002 0.000 0.272 402 V C -0.336 175.684 176.094 -0.122 0.000 1.028 402 V CA -0.438 61.766 62.300 -0.159 0.000 0.810 402 V CB 0.255 31.953 31.823 -0.207 0.000 1.043 402 V HN 0.511 nan 8.190 nan 0.000 0.453 403 R N 3.717 124.181 120.500 -0.060 0.000 2.725 403 R HA 0.591 4.932 4.340 0.002 0.000 0.276 403 R C -2.190 174.116 176.300 0.011 0.000 1.189 403 R CA -0.169 55.910 56.100 -0.034 0.000 1.083 403 R CB 1.634 31.917 30.300 -0.028 0.000 1.262 403 R HN 0.369 nan 8.270 nan 0.000 0.415 404 V N 3.220 123.145 119.914 0.019 0.000 2.656 404 V HA 0.470 4.591 4.120 0.002 0.000 0.307 404 V C -0.764 175.382 176.094 0.087 0.000 1.051 404 V CA -0.856 61.482 62.300 0.062 0.000 0.893 404 V CB 2.117 33.982 31.823 0.069 0.000 0.999 404 V HN 0.671 nan 8.190 nan 0.000 0.426 405 D N 2.379 122.845 120.400 0.110 0.000 2.359 405 D HA 0.244 4.885 4.640 0.002 0.000 0.230 405 D C -0.925 175.618 176.300 0.405 0.000 1.118 405 D CA -0.175 53.937 54.000 0.187 0.000 0.844 405 D CB 0.800 41.569 40.800 -0.051 0.000 1.059 405 D HN 0.464 nan 8.370 nan 0.000 0.493 406 Y N 4.642 125.062 120.300 0.200 0.000 2.436 406 Y HA 0.237 4.788 4.550 0.002 0.000 0.343 406 Y C -0.854 175.023 175.900 -0.039 0.000 1.008 406 Y CA -0.973 57.120 58.100 -0.012 0.000 1.241 406 Y CB 0.138 38.422 38.460 -0.293 0.000 1.153 406 Y HN 0.228 nan 8.280 nan 0.000 0.521 407 F N 7.121 126.696 119.950 -0.625 0.000 2.471 407 F HA 0.157 4.685 4.527 0.002 0.000 0.365 407 F C -0.317 174.934 175.800 -0.915 0.000 1.095 407 F CA -0.801 56.663 58.000 -0.893 0.000 1.174 407 F CB 0.349 38.891 39.000 -0.765 0.000 1.105 407 F HN 0.726 nan 8.300 nan 0.000 0.535 408 W N 4.873 125.501 121.300 -1.120 0.000 3.139 408 W HA 0.372 5.033 4.660 0.002 0.000 0.260 408 W C 1.201 177.162 176.519 -0.930 0.000 1.312 408 W CA 0.991 57.826 57.345 -0.851 0.000 1.606 408 W CB -0.196 28.995 29.460 -0.447 0.000 1.118 408 W HN 0.979 nan 8.180 nan 0.000 0.675 409 G N 0.096 108.030 108.800 -1.444 0.000 2.447 409 G HA2 -0.174 3.787 3.960 0.002 0.000 0.220 409 G HA3 -0.174 3.787 3.960 0.002 0.000 0.220 409 G C -1.269 173.416 174.900 -0.359 0.000 1.261 409 G CA -0.615 43.971 45.100 -0.856 0.000 1.000 409 G HN 0.285 nan 8.290 nan 0.000 0.515 410 Y N -0.573 119.673 120.300 -0.090 0.000 2.487 410 Y HA 0.808 5.359 4.550 0.002 0.000 0.337 410 Y C 0.789 176.719 175.900 0.050 0.000 1.076 410 Y CA -0.274 57.836 58.100 0.016 0.000 1.115 410 Y CB 1.660 40.097 38.460 -0.038 0.000 1.235 410 Y HN 2.602 nan 8.280 nan 0.000 0.468 411 G N 1.872 110.860 108.800 0.313 0.000 2.434 411 G HA2 -0.186 3.776 3.960 0.002 0.000 0.671 411 G HA3 -0.186 3.776 3.960 0.002 0.000 0.671 411 G C -0.645 174.336 174.900 0.135 0.000 1.280 411 G CA -0.118 45.110 45.100 0.214 0.000 0.975 411 G HN 0.594 nan 8.290 nan 0.000 0.510 412 D N -0.215 120.217 120.400 0.053 0.000 2.084 412 D HA 0.009 4.650 4.640 0.002 0.000 0.194 412 D C 2.145 178.348 176.300 -0.161 0.000 0.990 412 D CA 1.799 55.779 54.000 -0.034 0.000 0.826 412 D CB -0.126 40.665 40.800 -0.015 0.000 0.971 412 D HN 0.600 nan 8.370 nan 0.000 0.453 413 E N 0.907 121.021 120.200 -0.143 0.000 2.038 413 E HA -0.164 4.187 4.350 0.002 0.000 0.195 413 E C 1.906 178.319 176.600 -0.312 0.000 1.000 413 E CA 1.723 58.005 56.400 -0.197 0.000 0.803 413 E CB -0.427 29.190 29.700 -0.138 0.000 0.750 413 E HN 0.151 nan 8.360 nan 0.000 0.448 414 A N 0.216 122.875 122.820 -0.268 0.000 1.948 414 A HA -0.133 4.189 4.320 0.002 0.000 0.220 414 A C 2.470 179.707 177.584 -0.579 0.000 1.177 414 A CA 2.034 53.890 52.037 -0.302 0.000 0.636 414 A CB -1.440 17.485 19.000 -0.125 0.000 0.815 414 A HN 0.458 nan 8.150 nan 0.000 0.449 415 G N -0.766 107.501 108.800 -0.888 0.000 2.403 415 G HA2 -0.113 3.848 3.960 0.002 0.000 0.216 415 G HA3 -0.113 3.848 3.960 0.002 0.000 0.216 415 G C 1.384 175.814 174.900 -0.783 0.000 1.154 415 G CA 0.869 44.998 45.100 -1.618 0.000 0.784 415 G HN 0.663 nan 8.290 nan 0.000 0.538 416 E N 0.274 120.155 120.200 -0.531 0.000 2.038 416 E HA -0.099 4.252 4.350 0.002 0.000 0.195 416 E C 2.540 178.873 176.600 -0.446 0.000 1.000 416 E CA 0.878 57.049 56.400 -0.383 0.000 0.803 416 E CB -0.267 29.261 29.700 -0.288 0.000 0.750 416 E HN 0.373 nan 8.360 nan 0.000 0.448 417 L N 0.801 121.640 121.223 -0.640 0.000 2.012 417 L HA -0.216 4.125 4.340 0.002 0.000 0.210 417 L C 2.664 179.022 176.870 -0.853 0.000 1.073 417 L CA 1.141 55.415 54.840 -0.945 0.000 0.748 417 L CB -0.637 40.395 42.059 -1.712 0.000 0.891 417 L HN 0.153 nan 8.230 nan 0.000 0.431 418 A N 0.491 122.848 122.820 -0.771 0.000 1.917 418 A HA -0.191 4.130 4.320 0.002 0.000 0.219 418 A C 2.401 179.951 177.584 -0.057 0.000 1.182 418 A CA 2.040 53.967 52.037 -0.183 0.000 0.633 418 A CB -1.391 17.629 19.000 0.034 0.000 0.819 418 A HN 0.475 nan 8.150 nan 0.000 0.448 419 G N -0.873 107.836 108.800 -0.152 0.000 2.448 419 G HA2 -0.141 3.821 3.960 0.002 0.000 0.218 419 G HA3 -0.141 3.821 3.960 0.002 0.000 0.218 419 G C 1.572 176.434 174.900 -0.063 0.000 1.135 419 G CA 0.943 46.003 45.100 -0.066 0.000 0.784 419 G HN 0.596 nan 8.290 nan 0.000 0.543 420 K N -0.319 120.006 120.400 -0.125 0.000 2.400 420 K HA 0.105 4.426 4.320 0.002 0.000 0.194 420 K C 1.157 177.726 176.600 -0.052 0.000 1.033 420 K CA -0.148 56.081 56.287 -0.098 0.000 1.021 420 K CB 0.290 32.702 32.500 -0.147 0.000 0.808 420 K HN 0.258 nan 8.250 nan 0.000 0.505 421 Q N 2.262 122.055 119.800 -0.012 0.000 2.369 421 Q HA 0.068 4.409 4.340 0.002 0.000 0.247 421 Q C -1.019 175.026 176.000 0.075 0.000 1.083 421 Q CA 0.242 56.088 55.803 0.073 0.000 0.905 421 Q CB 0.399 29.291 28.738 0.255 0.000 1.305 421 Q HN -0.108 nan 8.270 nan 0.000 0.465 422 K N 3.223 123.647 120.400 0.039 0.000 2.865 422 K HA 0.200 4.521 4.320 0.002 0.000 0.215 422 K C -1.448 175.158 176.600 0.009 0.000 1.120 422 K CA -0.162 56.142 56.287 0.028 0.000 1.037 422 K CB 0.713 33.226 32.500 0.022 0.000 1.233 422 K HN 0.684 nan 8.250 nan 0.000 0.577 423 T N -1.553 113.002 114.554 0.002 0.000 2.930 423 T HA 0.405 4.756 4.350 0.002 0.000 0.290 423 T C 0.125 174.798 174.700 -0.045 0.000 1.052 423 T CA -0.636 61.457 62.100 -0.012 0.000 1.017 423 T CB 1.694 70.558 68.868 -0.007 0.000 1.137 423 T HN 0.086 nan 8.240 nan 0.000 0.511 424 T N 1.622 116.142 114.554 -0.057 0.000 2.851 424 T HA 0.582 4.933 4.350 0.002 0.000 0.298 424 T C 0.592 175.184 174.700 -0.181 0.000 0.977 424 T CA -0.263 61.753 62.100 -0.141 0.000 1.126 424 T CB 0.482 69.272 68.868 -0.130 0.000 0.916 424 T HN 0.962 nan 8.240 nan 0.000 0.529 425 G N 1.632 110.254 108.800 -0.297 0.000 2.537 425 G HA2 0.671 4.632 3.960 0.002 0.000 0.308 425 G HA3 0.671 4.632 3.960 0.002 0.000 0.308 425 G C -1.905 172.680 174.900 -0.526 0.000 1.237 425 G CA -0.677 44.277 45.100 -0.244 0.000 0.968 425 G HN 0.604 nan 8.290 nan 0.000 0.481 426 Y N -0.654 119.639 120.300 -0.013 0.000 2.425 426 Y HA 0.567 5.118 4.550 0.002 0.000 0.344 426 Y C 0.217 176.038 175.900 -0.131 0.000 0.969 426 Y CA -0.938 57.081 58.100 -0.136 0.000 1.052 426 Y CB 2.610 41.004 38.460 -0.111 0.000 1.215 426 Y HN 0.521 nan 8.280 nan 0.000 0.451 427 V N -0.873 118.910 119.914 -0.217 0.000 2.876 427 V HA 0.651 4.772 4.120 0.002 0.000 0.312 427 V C -1.592 174.413 176.094 -0.150 0.000 1.085 427 V CA -1.103 61.205 62.300 0.014 0.000 0.945 427 V CB 2.333 34.199 31.823 0.072 0.000 1.017 427 V HN 0.822 nan 8.190 nan 0.000 0.428 428 W N 2.444 123.896 121.300 0.253 0.000 2.739 428 W HA 0.519 5.180 4.660 0.002 0.000 0.331 428 W C -0.534 176.153 176.519 0.279 0.000 1.049 428 W CA -0.429 57.066 57.345 0.250 0.000 1.234 428 W CB 2.295 31.876 29.460 0.202 0.000 1.404 428 W HN 0.800 nan 8.180 nan 0.000 0.477 429 Q N 2.616 122.714 119.800 0.496 0.000 2.303 429 Q HA 0.391 4.732 4.340 0.002 0.000 0.257 429 Q C -1.305 174.986 176.000 0.485 0.000 0.941 429 Q CA -0.629 55.440 55.803 0.443 0.000 0.931 429 Q CB 1.166 30.140 28.738 0.393 0.000 1.215 429 Q HN 0.377 nan 8.270 nan 0.000 0.437 430 L N 5.076 126.553 121.223 0.425 0.000 2.276 430 L HA 0.451 4.792 4.340 0.002 0.000 0.286 430 L C -0.698 176.523 176.870 0.585 0.000 1.061 430 L CA 0.176 55.283 54.840 0.444 0.000 0.807 430 L CB 1.229 43.452 42.059 0.273 0.000 1.177 430 L HN 0.637 nan 8.230 nan 0.000 0.429 431 L N 4.659 126.238 121.223 0.594 0.000 2.354 431 L HA 0.613 4.954 4.340 0.002 0.000 0.264 431 L C -2.264 174.713 176.870 0.179 0.000 1.008 431 L CA -2.115 52.960 54.840 0.392 0.000 0.819 431 L CB 1.990 44.146 42.059 0.161 0.000 1.339 431 L HN 0.347 nan 8.230 nan 0.000 0.420 432 P HA -0.045 nan 4.420 nan 0.000 0.265 432 P C -1.009 176.147 177.300 -0.240 0.000 1.187 432 P CA -0.054 62.714 63.100 -0.553 0.000 0.766 432 P CB 0.197 31.483 31.700 -0.689 0.000 0.820 433 N N 2.391 120.969 118.700 -0.204 0.000 2.365 433 N HA 0.249 4.990 4.740 0.002 0.000 0.265 433 N C 1.032 176.506 175.510 -0.060 0.000 1.288 433 N CA 1.598 54.597 53.050 -0.086 0.000 0.869 433 N CB -0.389 38.027 38.487 -0.118 0.000 1.071 433 N HN 0.722 nan 8.380 nan 0.000 0.480 437 P HA 0.211 nan 4.420 nan 0.000 0.274 437 P C -1.234 175.635 177.300 -0.719 0.000 1.256 437 P CA -0.101 62.432 63.100 -0.945 0.000 0.795 437 P CB 0.908 31.711 31.700 -1.496 0.000 1.038 438 E N -0.229 119.657 120.200 -0.524 0.000 2.354 438 E HA 0.185 4.536 4.350 0.002 0.000 0.283 438 E C -1.762 174.821 176.600 -0.029 0.000 0.938 438 E CA -0.709 55.557 56.400 -0.225 0.000 0.777 438 E CB 1.618 31.227 29.700 -0.152 0.000 1.222 438 E HN 0.472 nan 8.360 nan 0.000 0.423 439 Y N 4.059 124.346 120.300 -0.022 0.000 2.359 439 Y HA 0.341 4.892 4.550 0.002 0.000 0.334 439 Y C -0.416 175.445 175.900 -0.065 0.000 1.058 439 Y CA -0.243 57.839 58.100 -0.029 0.000 1.244 439 Y CB 0.599 39.072 38.460 0.022 0.000 1.187 439 Y HN 0.382 nan 8.280 nan 0.000 0.510 440 R N 8.731 128.849 120.500 -0.636 0.000 2.335 440 R HA 0.289 4.630 4.340 0.002 0.000 0.302 440 R C -2.412 173.528 176.300 -0.599 0.000 1.147 440 R CA -1.966 53.837 56.100 -0.494 0.000 1.111 440 R CB 0.696 30.854 30.300 -0.236 0.000 1.122 440 R HN 0.552 nan 8.270 nan 0.000 0.557 441 P HA 0.000 nan 4.420 nan 0.000 0.216 441 P CA 0.000 62.764 63.100 -0.560 0.000 0.800 441 P CB 0.000 31.515 31.700 -0.308 0.000 0.726