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 3f4b_1_C DATA FIRST_RESID 80 DATA SEQUENCE NEICFIAGVG DSNGYGWGIA KELSKRNVKV IFGVWPPVYN IFIKNLESGK DATA SEQUENCE FDKDMIIXXX XXXRMQILDV LPLDAGFDNY DDIDEDTKNN KRYNNLKNYS DATA SEQUENCE IEEVANLIYN KYGKISMLVH SLANGREVQK SLLDTSRDGY LDAISKSSYS DATA SEQUENCE LISLCKHFCK FMNSGGSVVS LTYQASQKVV PGYGGGMSSA KAALESDTRV DATA SEQUENCE LAYYLGRKYN IRINTISAGP LKSRAATAIX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XSFIDYAIDY SEKYAPLKKK LLSTDVGSVA SFLLSKESSA VTGQTIYVDN DATA SEQUENCE GLNIMFGPDD 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 80 N HA 0.000 nan 4.740 nan 0.000 0.220 80 N C 0.000 175.517 175.510 0.012 0.000 1.280 80 N CA 0.000 53.057 53.050 0.012 0.000 0.885 80 N CB 0.000 38.493 38.487 0.010 0.000 1.341 81 E N 1.182 121.384 120.200 0.002 0.000 2.349 81 E HA 0.485 4.833 4.350 -0.003 0.000 0.265 81 E C -0.185 176.404 176.600 -0.019 0.000 1.064 81 E CA -0.174 56.226 56.400 -0.000 0.000 0.886 81 E CB 1.333 31.031 29.700 -0.003 0.000 1.036 81 E HN 0.348 nan 8.360 nan 0.000 0.413 82 I N 1.545 122.104 120.570 -0.018 0.000 2.530 82 I HA 0.297 4.466 4.170 -0.003 0.000 0.297 82 I C -0.702 175.390 176.117 -0.041 0.000 1.011 82 I CA -0.881 60.389 61.300 -0.050 0.000 1.107 82 I CB 1.780 39.739 38.000 -0.069 0.000 1.285 82 I HN 0.460 nan 8.210 nan 0.000 0.436 83 C N 6.483 125.740 119.300 -0.072 0.000 2.369 83 C HA 0.516 4.974 4.460 -0.003 0.000 0.322 83 C C -0.484 174.479 174.990 -0.046 0.000 1.258 83 C CA -0.707 58.275 59.018 -0.060 0.000 1.487 83 C CB 0.316 28.002 27.740 -0.089 0.000 2.165 83 C HN 0.710 nan 8.230 nan 0.000 0.483 84 F N 6.965 126.805 119.950 -0.182 0.000 2.411 84 F HA 0.677 5.202 4.527 -0.003 0.000 0.355 84 F C -0.239 175.455 175.800 -0.177 0.000 1.117 84 F CA -0.432 57.443 58.000 -0.208 0.000 1.139 84 F CB 0.507 39.324 39.000 -0.305 0.000 1.120 84 F HN 0.499 nan 8.300 nan 0.000 0.493 85 I N 7.061 127.168 120.570 -0.772 0.000 2.405 85 I HA 0.349 4.518 4.170 -0.003 0.000 0.280 85 I C -0.256 175.445 176.117 -0.695 0.000 1.027 85 I CA -0.633 60.348 61.300 -0.532 0.000 1.161 85 I CB 1.217 39.150 38.000 -0.112 0.000 1.300 85 I HN 0.702 nan 8.210 nan 0.000 0.463 86 A N 4.601 126.998 122.820 -0.706 0.000 2.320 86 A HA 0.693 5.011 4.320 -0.003 0.000 0.287 86 A C 0.838 178.256 177.584 -0.276 0.000 1.181 86 A CA 0.205 51.974 52.037 -0.448 0.000 0.831 86 A CB 0.391 19.225 19.000 -0.277 0.000 1.102 86 A HN 1.100 nan 8.150 nan 0.000 0.513 87 G N 0.906 109.587 108.800 -0.198 0.000 2.455 87 G HA2 0.218 4.176 3.960 -0.003 0.000 0.169 87 G HA3 0.218 4.176 3.960 -0.003 0.000 0.169 87 G C -0.347 174.452 174.900 -0.168 0.000 1.074 87 G CA -0.142 44.852 45.100 -0.177 0.000 0.796 87 G HN 2.109 nan 8.290 nan 0.000 0.489 88 V N -2.071 117.704 119.914 -0.233 0.000 2.482 88 V HA 0.901 5.020 4.120 -0.003 0.000 0.295 88 V C 0.808 176.600 176.094 -0.503 0.000 1.026 88 V CA 0.135 62.215 62.300 -0.367 0.000 0.856 88 V CB 1.251 32.718 31.823 -0.594 0.000 1.001 88 V HN 1.003 nan 8.190 nan 0.000 0.424 89 G N 3.147 111.760 108.800 -0.311 0.000 3.062 89 G HA2 0.507 4.466 3.960 -0.003 0.000 0.228 89 G HA3 0.507 4.466 3.960 -0.003 0.000 0.228 89 G C 0.027 174.916 174.900 -0.019 0.000 1.094 89 G CA 0.744 45.718 45.100 -0.210 0.000 0.782 89 G HN 0.879 nan 8.290 nan 0.000 0.541 90 D N -1.477 118.871 120.400 -0.087 0.000 3.376 90 D HA 0.209 4.848 4.640 -0.003 0.000 0.344 90 D C 0.627 176.692 176.300 -0.392 0.000 1.428 90 D CA 0.444 54.421 54.000 -0.038 0.000 0.949 90 D CB 0.029 40.829 40.800 0.001 0.000 1.451 90 D HN 0.030 nan 8.370 nan 0.000 0.578 91 S N -1.941 113.411 115.700 -0.581 0.000 2.666 91 S HA 0.203 4.671 4.470 -0.003 0.000 0.239 91 S C 0.032 174.367 174.600 -0.442 0.000 1.031 91 S CA -0.494 57.114 58.200 -0.985 0.000 1.015 91 S CB -0.491 61.681 63.200 -1.713 0.000 0.981 91 S HN 0.388 nan 8.310 nan 0.000 0.547 92 N N 1.912 120.471 118.700 -0.235 0.000 2.268 92 N HA 0.271 5.010 4.740 -0.003 0.000 0.204 92 N C 0.634 176.064 175.510 -0.134 0.000 1.124 92 N CA 0.363 53.326 53.050 -0.144 0.000 0.838 92 N CB 0.956 39.379 38.487 -0.107 0.000 0.994 92 N HN 0.607 nan 8.380 nan 0.000 0.489 93 G N -0.877 107.859 108.800 -0.106 0.000 3.107 93 G HA2 0.293 4.252 3.960 -0.003 0.000 0.232 93 G HA3 0.293 4.252 3.960 -0.003 0.000 0.232 93 G C -0.173 174.672 174.900 -0.092 0.000 1.339 93 G CA -0.213 44.804 45.100 -0.139 0.000 1.033 93 G HN -0.020 nan 8.290 nan 0.000 0.567 94 Y N 0.440 120.758 120.300 0.030 0.000 2.436 94 Y HA 0.156 4.704 4.550 -0.002 0.000 0.288 94 Y C 2.817 178.741 175.900 0.039 0.000 1.112 94 Y CA 0.782 58.903 58.100 0.036 0.000 1.220 94 Y CB -0.260 38.210 38.460 0.017 0.000 1.073 94 Y HN 0.488 nan 8.280 nan 0.000 0.552 95 G N -0.266 108.639 108.800 0.175 0.000 2.418 95 G HA2 -0.273 3.686 3.960 -0.003 0.000 0.217 95 G HA3 -0.273 3.686 3.960 -0.003 0.000 0.217 95 G C 1.680 176.664 174.900 0.140 0.000 1.158 95 G CA 0.633 45.795 45.100 0.104 0.000 0.771 95 G HN 0.522 nan 8.290 nan 0.000 0.545 96 W N 1.775 123.044 121.300 -0.051 0.000 2.379 96 W HA -0.054 4.605 4.660 -0.003 0.000 0.307 96 W C 2.349 178.890 176.519 0.036 0.000 1.200 96 W CA 1.392 58.707 57.345 -0.051 0.000 1.297 96 W CB -0.444 28.927 29.460 -0.149 0.000 1.140 96 W HN 0.239 nan 8.180 nan 0.000 0.507 97 G N 1.114 110.027 108.800 0.188 0.000 2.450 97 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.220 97 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.220 97 G C 1.525 176.444 174.900 0.032 0.000 1.130 97 G CA 1.223 46.394 45.100 0.119 0.000 0.760 97 G HN 0.310 nan 8.290 nan 0.000 0.557 98 I N 1.003 121.599 120.570 0.043 0.000 2.286 98 I HA -0.071 4.097 4.170 -0.003 0.000 0.245 98 I C 3.292 179.375 176.117 -0.057 0.000 1.104 98 I CA 0.727 62.031 61.300 0.007 0.000 1.397 98 I CB -0.327 37.687 38.000 0.023 0.000 1.072 98 I HN 0.233 nan 8.210 nan 0.000 0.417 99 A N 1.329 124.094 122.820 -0.092 0.000 1.873 99 A HA -0.264 4.054 4.320 -0.003 0.000 0.218 99 A C 2.354 179.787 177.584 -0.252 0.000 1.193 99 A CA 1.875 53.802 52.037 -0.182 0.000 0.629 99 A CB -0.592 18.305 19.000 -0.172 0.000 0.826 99 A HN 0.293 nan 8.150 nan 0.000 0.447 100 K N -0.808 119.388 120.400 -0.339 0.000 2.020 100 K HA -0.173 4.145 4.320 -0.003 0.000 0.212 100 K C 1.917 178.450 176.600 -0.113 0.000 1.050 100 K CA 1.533 57.675 56.287 -0.243 0.000 0.929 100 K CB -0.240 32.150 32.500 -0.183 0.000 0.714 100 K HN 0.418 nan 8.250 nan 0.000 0.443 101 E N 0.833 120.990 120.200 -0.071 0.000 2.204 101 E HA -0.098 4.250 4.350 -0.003 0.000 0.194 101 E C 2.062 178.642 176.600 -0.033 0.000 0.989 101 E CA 0.650 57.033 56.400 -0.028 0.000 0.824 101 E CB -0.046 29.654 29.700 -0.000 0.000 0.756 101 E HN 0.320 nan 8.360 nan 0.000 0.477 102 L N 0.346 121.534 121.223 -0.058 0.000 2.095 102 L HA -0.089 4.249 4.340 -0.003 0.000 0.204 102 L C 2.351 179.184 176.870 -0.062 0.000 1.080 102 L CA 0.628 55.433 54.840 -0.058 0.000 0.759 102 L CB -0.191 41.821 42.059 -0.080 0.000 0.914 102 L HN 0.010 nan 8.230 nan 0.000 0.439 103 S N 0.011 115.660 115.700 -0.085 0.000 2.387 103 S HA -0.227 4.242 4.470 -0.003 0.000 0.230 103 S C 1.791 176.367 174.600 -0.040 0.000 1.035 103 S CA 1.326 59.482 58.200 -0.073 0.000 1.014 103 S CB -0.209 62.936 63.200 -0.092 0.000 0.836 103 S HN 0.352 nan 8.310 nan 0.000 0.466 104 K N 0.445 120.827 120.400 -0.031 0.000 2.360 104 K HA -0.031 4.288 4.320 -0.003 0.000 0.201 104 K C 1.969 178.565 176.600 -0.007 0.000 1.046 104 K CA 0.708 56.987 56.287 -0.012 0.000 0.940 104 K CB -0.050 32.448 32.500 -0.004 0.000 0.748 104 K HN 0.179 nan 8.250 nan 0.000 0.465 105 R N 0.565 121.057 120.500 -0.012 0.000 2.472 105 R HA 0.052 4.390 4.340 -0.003 0.000 0.279 105 R C -0.480 175.814 176.300 -0.010 0.000 0.953 105 R CA 0.076 56.173 56.100 -0.005 0.000 1.088 105 R CB 0.330 30.629 30.300 -0.002 0.000 1.197 105 R HN 0.140 nan 8.270 nan 0.000 0.536 106 N N 0.182 118.872 118.700 -0.016 0.000 2.783 106 N HA -0.157 4.581 4.740 -0.003 0.000 0.247 106 N C -1.090 174.407 175.510 -0.023 0.000 1.089 106 N CA 0.935 53.975 53.050 -0.016 0.000 0.690 106 N CB -1.393 37.090 38.487 -0.006 0.000 0.991 106 N HN 0.092 nan 8.380 nan 0.000 0.552 107 V N 0.345 120.237 119.914 -0.038 0.000 2.417 107 V HA 0.320 4.438 4.120 -0.003 0.000 0.291 107 V C 0.320 176.370 176.094 -0.073 0.000 1.024 107 V CA -0.678 61.593 62.300 -0.048 0.000 0.861 107 V CB 1.525 33.318 31.823 -0.051 0.000 0.985 107 V HN 0.076 nan 8.190 nan 0.000 0.436 108 K N 4.346 124.702 120.400 -0.073 0.000 2.107 108 K HA 0.661 4.980 4.320 -0.003 0.000 0.251 108 K C -1.101 175.403 176.600 -0.160 0.000 1.012 108 K CA -0.532 55.694 56.287 -0.102 0.000 0.920 108 K CB 1.820 34.276 32.500 -0.074 0.000 1.033 108 K HN 0.490 nan 8.250 nan 0.000 0.478 109 V N 2.924 122.701 119.914 -0.228 0.000 2.760 109 V HA 0.396 4.515 4.120 -0.003 0.000 0.309 109 V C -0.715 175.120 176.094 -0.431 0.000 1.077 109 V CA -0.795 61.291 62.300 -0.356 0.000 0.910 109 V CB 1.861 33.389 31.823 -0.492 0.000 1.008 109 V HN 0.585 nan 8.190 nan 0.000 0.424 110 I N 4.431 124.785 120.570 -0.361 0.000 2.433 110 I HA 0.498 4.667 4.170 -0.003 0.000 0.292 110 I C -1.188 174.807 176.117 -0.204 0.000 1.001 110 I CA -0.423 60.771 61.300 -0.177 0.000 1.119 110 I CB 1.836 39.902 38.000 0.111 0.000 1.289 110 I HN 0.378 nan 8.210 nan 0.000 0.438 111 F N 3.013 123.034 119.950 0.118 0.000 2.420 111 F HA 0.558 5.084 4.527 -0.003 0.000 0.342 111 F C 0.924 176.779 175.800 0.093 0.000 1.113 111 F CA -0.949 57.050 58.000 -0.001 0.000 1.059 111 F CB 1.749 40.776 39.000 0.045 0.000 1.128 111 F HN 0.375 nan 8.300 nan 0.000 0.475 112 G N 2.414 111.268 108.800 0.091 0.000 2.335 112 G HA2 0.569 4.528 3.960 -0.003 0.000 0.316 112 G HA3 0.569 4.528 3.960 -0.003 0.000 0.316 112 G C -1.462 173.504 174.900 0.110 0.000 1.129 112 G CA -0.506 44.725 45.100 0.218 0.000 0.899 112 G HN 0.479 nan 8.290 nan 0.000 0.448 113 V N 2.689 122.715 119.914 0.187 0.000 2.656 113 V HA 0.376 4.494 4.120 -0.003 0.000 0.307 113 V C -0.709 175.521 176.094 0.226 0.000 1.051 113 V CA -1.120 61.250 62.300 0.117 0.000 0.893 113 V CB 2.123 34.008 31.823 0.104 0.000 0.999 113 V HN 0.815 nan 8.190 nan 0.000 0.426 114 W N 8.037 129.331 121.300 -0.010 0.000 2.591 114 W HA 0.281 4.940 4.660 -0.002 0.000 0.330 114 W C -1.848 174.660 176.519 -0.019 0.000 1.435 114 W CA -1.913 55.426 57.345 -0.010 0.000 1.350 114 W CB 0.517 29.952 29.460 -0.042 0.000 1.434 114 W HN 0.478 nan 8.180 nan 0.000 0.553 115 P HA -0.276 nan 4.420 nan 0.000 0.219 115 P C -1.199 175.773 177.300 -0.545 0.000 1.158 115 P CA 2.858 65.761 63.100 -0.327 0.000 0.895 115 P CB -0.950 30.485 31.700 -0.443 0.000 0.792 116 P HA -0.054 nan 4.420 nan 0.000 0.242 116 P C 0.584 177.543 177.300 -0.569 0.000 1.198 116 P CA 1.091 63.615 63.100 -0.959 0.000 0.756 116 P CB -0.486 30.334 31.700 -1.466 0.000 0.911 117 V N -7.524 112.191 119.914 -0.331 0.000 3.432 117 V HA 0.205 4.324 4.120 -0.003 0.000 0.290 117 V C 1.567 177.707 176.094 0.076 0.000 1.591 117 V CA -0.372 61.878 62.300 -0.083 0.000 1.069 117 V CB -1.265 30.561 31.823 0.006 0.000 0.892 117 V HN -0.059 nan 8.190 nan 0.000 0.436 118 Y N 2.429 122.706 120.300 -0.039 0.000 2.181 118 Y HA -0.075 4.474 4.550 -0.003 0.000 0.288 118 Y C 2.080 178.055 175.900 0.124 0.000 1.146 118 Y CA 2.623 60.772 58.100 0.082 0.000 1.164 118 Y CB -0.279 38.217 38.460 0.059 0.000 0.982 118 Y HN 0.366 nan 8.280 nan 0.000 0.515 119 N N -0.158 118.599 118.700 0.096 0.000 2.223 119 N HA -0.154 4.584 4.740 -0.003 0.000 0.185 119 N C 1.544 177.025 175.510 -0.049 0.000 1.016 119 N CA 1.446 54.493 53.050 -0.005 0.000 0.863 119 N CB -0.132 38.383 38.487 0.047 0.000 0.983 119 N HN 0.385 nan 8.380 nan 0.000 0.429 120 I N -0.618 119.947 120.570 -0.009 0.000 2.584 120 I HA -0.130 4.039 4.170 -0.003 0.000 0.255 120 I C 1.798 177.926 176.117 0.018 0.000 1.145 120 I CA 0.511 61.804 61.300 -0.011 0.000 1.462 120 I CB -0.153 37.848 38.000 0.002 0.000 1.102 120 I HN 0.071 nan 8.210 nan 0.000 0.433 121 F N 1.708 121.621 119.950 -0.061 0.000 2.113 121 F HA -0.138 4.387 4.527 -0.002 0.000 0.297 121 F C 2.316 178.108 175.800 -0.014 0.000 1.103 121 F CA 1.591 59.600 58.000 0.016 0.000 1.248 121 F CB -0.115 38.901 39.000 0.028 0.000 0.999 121 F HN -0.128 nan 8.300 nan 0.000 0.475 122 I N 0.227 120.742 120.570 -0.091 0.000 2.286 122 I HA -0.318 3.851 4.170 -0.003 0.000 0.248 122 I C 2.362 178.362 176.117 -0.195 0.000 1.115 122 I CA 1.426 62.609 61.300 -0.195 0.000 1.392 122 I CB -0.465 37.343 38.000 -0.320 0.000 1.065 122 I HN 0.203 nan 8.210 nan 0.000 0.418 123 K N 0.592 120.887 120.400 -0.176 0.000 2.002 123 K HA -0.176 4.143 4.320 -0.003 0.000 0.209 123 K C 1.755 178.206 176.600 -0.248 0.000 1.048 123 K CA 1.504 57.691 56.287 -0.167 0.000 0.930 123 K CB -0.186 32.236 32.500 -0.129 0.000 0.714 123 K HN 0.309 nan 8.250 nan 0.000 0.438 124 N N 1.062 119.551 118.700 -0.351 0.000 2.364 124 N HA -0.141 4.597 4.740 -0.003 0.000 0.183 124 N C 1.543 176.612 175.510 -0.736 0.000 1.022 124 N CA 0.684 53.377 53.050 -0.594 0.000 0.883 124 N CB -0.124 37.890 38.487 -0.788 0.000 0.965 124 N HN 0.060 nan 8.380 nan 0.000 0.438 125 L N 1.408 122.323 121.223 -0.514 0.000 2.313 125 L HA 0.057 4.395 4.340 -0.003 0.000 0.214 125 L C 1.852 178.634 176.870 -0.147 0.000 1.119 125 L CA 1.303 55.995 54.840 -0.247 0.000 0.809 125 L CB -0.308 41.650 42.059 -0.168 0.000 0.933 125 L HN -0.009 nan 8.230 nan 0.000 0.449 126 E N -0.473 119.628 120.200 -0.165 0.000 2.046 126 E HA -0.124 4.225 4.350 -0.003 0.000 0.190 126 E C 2.126 178.660 176.600 -0.109 0.000 0.982 126 E CA 1.422 57.760 56.400 -0.102 0.000 0.800 126 E CB -0.366 29.277 29.700 -0.094 0.000 0.756 126 E HN 0.604 nan 8.360 nan 0.000 0.449 127 S N -0.435 115.168 115.700 -0.161 0.000 2.603 127 S HA 0.086 4.554 4.470 -0.003 0.000 0.229 127 S C 1.557 176.073 174.600 -0.139 0.000 0.972 127 S CA 0.847 58.960 58.200 -0.145 0.000 0.935 127 S CB -0.138 62.958 63.200 -0.172 0.000 0.769 127 S HN 0.362 nan 8.310 nan 0.000 0.536 128 G N 1.732 110.448 108.800 -0.141 0.000 2.162 128 G HA2 -0.380 3.578 3.960 -0.003 0.000 0.260 128 G HA3 -0.380 3.578 3.960 -0.003 0.000 0.260 128 G C 0.647 175.461 174.900 -0.144 0.000 0.976 128 G CA 0.569 45.613 45.100 -0.094 0.000 0.655 128 G HN 0.608 nan 8.290 nan 0.000 0.533 129 K N -0.753 119.467 120.400 -0.301 0.000 2.286 129 K HA 0.022 4.340 4.320 -0.003 0.000 0.203 129 K C 1.470 177.866 176.600 -0.339 0.000 1.045 129 K CA 1.652 57.703 56.287 -0.393 0.000 0.935 129 K CB -0.221 31.905 32.500 -0.622 0.000 0.737 129 K HN 0.394 nan 8.250 nan 0.000 0.460 130 F N 0.471 120.337 119.950 -0.140 0.000 2.695 130 F HA 0.129 4.654 4.527 -0.002 0.000 0.303 130 F C 1.008 176.813 175.800 0.008 0.000 1.091 130 F CA -0.222 57.685 58.000 -0.154 0.000 1.300 130 F CB 0.187 39.039 39.000 -0.247 0.000 1.071 130 F HN -0.028 nan 8.300 nan 0.000 0.578 131 D N 0.658 121.155 120.400 0.161 0.000 2.265 131 D HA -0.149 4.489 4.640 -0.003 0.000 0.208 131 D C 2.024 178.410 176.300 0.143 0.000 0.977 131 D CA 1.016 55.106 54.000 0.150 0.000 0.871 131 D CB -0.040 40.807 40.800 0.078 0.000 0.925 131 D HN 0.233 nan 8.370 nan 0.000 0.485 132 K N 0.550 121.021 120.400 0.118 0.000 1.991 132 K HA -0.125 4.194 4.320 -0.003 0.000 0.212 132 K C 1.306 178.000 176.600 0.155 0.000 1.049 132 K CA 1.306 57.656 56.287 0.103 0.000 0.932 132 K CB -0.169 32.371 32.500 0.067 0.000 0.717 132 K HN 0.263 nan 8.250 nan 0.000 0.441 133 D N 0.641 121.173 120.400 0.221 0.000 2.289 133 D HA -0.035 4.603 4.640 -0.003 0.000 0.207 133 D C 1.867 178.443 176.300 0.460 0.000 0.966 133 D CA 0.744 54.953 54.000 0.348 0.000 0.868 133 D CB -0.032 40.993 40.800 0.375 0.000 0.943 133 D HN 0.224 nan 8.370 nan 0.000 0.514 134 M N 1.151 121.024 119.600 0.454 0.000 2.460 134 M HA 0.029 4.508 4.480 -0.003 0.000 0.263 134 M C 1.140 177.541 176.300 0.170 0.000 1.071 134 M CA 0.502 56.011 55.300 0.349 0.000 1.096 134 M CB -0.223 32.585 32.600 0.347 0.000 1.408 134 M HN 0.017 nan 8.290 nan 0.000 0.463 135 I N -0.763 119.899 120.570 0.153 0.000 2.441 135 I HA 0.511 4.680 4.170 -0.003 0.000 0.287 135 I C -0.406 175.752 176.117 0.069 0.000 1.049 135 I CA -0.481 60.876 61.300 0.096 0.000 1.381 135 I CB 0.810 38.860 38.000 0.084 0.000 1.409 135 I HN 0.018 nan 8.210 nan 0.000 0.523 144 M N 3.646 123.254 119.600 0.013 0.000 2.364 144 M HA 0.080 4.558 4.480 -0.003 0.000 0.342 144 M C -0.374 175.921 176.300 -0.008 0.000 1.601 144 M CA 0.781 56.062 55.300 -0.032 0.000 1.156 144 M CB 0.271 32.819 32.600 -0.087 0.000 1.912 144 M HN 0.297 nan 8.290 nan 0.000 0.460 145 Q N 6.455 126.237 119.800 -0.030 0.000 2.441 145 Q HA 0.331 4.669 4.340 -0.003 0.000 0.234 145 Q C -0.770 175.202 176.000 -0.046 0.000 1.078 145 Q CA -0.106 55.688 55.803 -0.015 0.000 0.907 145 Q CB 0.392 29.124 28.738 -0.011 0.000 1.269 145 Q HN 0.735 nan 8.270 nan 0.000 0.502 146 I N 3.675 124.239 120.570 -0.010 0.000 2.406 146 I HA -0.083 4.085 4.170 -0.003 0.000 0.293 146 I C 1.398 177.513 176.117 -0.003 0.000 1.101 146 I CA -0.004 61.273 61.300 -0.038 0.000 1.334 146 I CB 0.537 38.604 38.000 0.112 0.000 1.421 146 I HN 0.630 nan 8.210 nan 0.000 0.513 147 L N 4.719 125.903 121.223 -0.065 0.000 2.017 147 L HA -0.052 4.286 4.340 -0.003 0.000 0.208 147 L C 0.710 177.626 176.870 0.076 0.000 1.073 147 L CA 1.657 56.492 54.840 -0.009 0.000 0.745 147 L CB -0.085 41.891 42.059 -0.139 0.000 0.894 147 L HN 0.693 nan 8.230 nan 0.000 0.432 148 D N -2.490 117.942 120.400 0.054 0.000 2.622 148 D HA 0.360 4.998 4.640 -0.003 0.000 0.255 148 D C -1.520 174.931 176.300 0.252 0.000 1.246 148 D CA -0.218 53.889 54.000 0.179 0.000 0.795 148 D CB 3.159 44.084 40.800 0.209 0.000 1.369 148 D HN -0.352 nan 8.370 nan 0.000 0.425 149 V N 2.175 122.306 119.914 0.363 0.000 2.569 149 V HA 0.526 4.645 4.120 -0.003 0.000 0.301 149 V C -0.390 176.033 176.094 0.549 0.000 1.044 149 V CA -0.569 62.033 62.300 0.503 0.000 0.874 149 V CB 1.738 33.911 31.823 0.583 0.000 1.002 149 V HN 0.343 nan 8.190 nan 0.000 0.424 150 L N 5.783 127.307 121.223 0.502 0.000 2.370 150 L HA 0.642 4.980 4.340 -0.003 0.000 0.266 150 L C -2.746 174.268 176.870 0.241 0.000 1.002 150 L CA -2.105 52.941 54.840 0.344 0.000 0.818 150 L CB 2.841 45.080 42.059 0.300 0.000 1.325 150 L HN 0.373 nan 8.230 nan 0.000 0.418 151 P HA 0.235 nan 4.420 nan 0.000 0.276 151 P C -1.150 176.269 177.300 0.199 0.000 1.243 151 P CA -0.159 62.880 63.100 -0.103 0.000 0.768 151 P CB 0.916 32.404 31.700 -0.353 0.000 0.856 152 L N 3.504 124.891 121.223 0.273 0.000 2.406 152 L HA 0.561 4.899 4.340 -0.003 0.000 0.272 152 L C -1.148 175.942 176.870 0.367 0.000 0.980 152 L CA -0.400 54.656 54.840 0.361 0.000 0.831 152 L CB 1.799 44.099 42.059 0.402 0.000 1.253 152 L HN 0.112 nan 8.230 nan 0.000 0.406 153 D N 4.025 124.696 120.400 0.452 0.000 2.427 153 D HA 0.426 5.064 4.640 -0.003 0.000 0.226 153 D C 0.516 177.019 176.300 0.338 0.000 1.076 153 D CA 0.015 54.286 54.000 0.451 0.000 0.849 153 D CB 2.135 43.291 40.800 0.594 0.000 1.052 153 D HN 0.715 nan 8.370 nan 0.000 0.515 154 A N 2.838 125.774 122.820 0.193 0.000 2.252 154 A HA 0.209 4.528 4.320 -0.003 0.000 0.207 154 A C 1.791 179.419 177.584 0.074 0.000 1.194 154 A CA 0.735 52.862 52.037 0.150 0.000 0.809 154 A CB -0.129 18.926 19.000 0.091 0.000 0.814 154 A HN 0.585 nan 8.150 nan 0.000 0.482 155 G N -0.922 107.844 108.800 -0.057 0.000 2.494 155 G HA2 0.239 4.198 3.960 -0.003 0.000 0.216 155 G HA3 0.239 4.198 3.960 -0.003 0.000 0.216 155 G C 0.190 174.896 174.900 -0.324 0.000 1.140 155 G CA 0.157 45.087 45.100 -0.284 0.000 0.801 155 G HN 0.341 nan 8.290 nan 0.000 0.536 156 F N 0.914 120.975 119.950 0.186 0.000 2.427 156 F HA 0.433 4.958 4.527 -0.002 0.000 0.346 156 F C 0.550 176.443 175.800 0.156 0.000 1.120 156 F CA -1.572 56.520 58.000 0.153 0.000 1.033 156 F CB 1.879 40.969 39.000 0.149 0.000 1.126 156 F HN -0.114 nan 8.300 nan 0.000 0.462 157 D N 1.052 121.645 120.400 0.322 0.000 2.216 157 D HA -0.005 4.633 4.640 -0.003 0.000 0.208 157 D C 0.207 176.556 176.300 0.083 0.000 0.960 157 D CA 1.127 55.282 54.000 0.259 0.000 0.861 157 D CB 0.116 41.136 40.800 0.367 0.000 0.985 157 D HN 0.597 nan 8.370 nan 0.000 0.493 158 N N -1.839 116.925 118.700 0.107 0.000 2.853 158 N HA -0.002 4.736 4.740 -0.003 0.000 0.258 158 N C 0.270 175.800 175.510 0.034 0.000 1.444 158 N CA -0.808 52.260 53.050 0.029 0.000 0.837 158 N CB 0.735 39.240 38.487 0.030 0.000 1.489 158 N HN -0.241 nan 8.380 nan 0.000 0.529 159 Y N 0.354 120.590 120.300 -0.106 0.000 2.102 159 Y HA -0.214 4.334 4.550 -0.003 0.000 0.280 159 Y C 0.813 176.625 175.900 -0.146 0.000 1.178 159 Y CA 2.264 60.265 58.100 -0.165 0.000 1.146 159 Y CB -0.385 37.984 38.460 -0.152 0.000 0.968 159 Y HN 0.602 nan 8.280 nan 0.000 0.504 160 D N -0.062 120.238 120.400 -0.167 0.000 2.350 160 D HA -0.125 4.513 4.640 -0.003 0.000 0.216 160 D C 1.345 177.528 176.300 -0.194 0.000 0.968 160 D CA 1.190 55.053 54.000 -0.228 0.000 0.894 160 D CB -0.255 40.516 40.800 -0.047 0.000 0.909 160 D HN 0.531 nan 8.370 nan 0.000 0.520 161 D N 0.163 120.488 120.400 -0.124 0.000 2.289 161 D HA 0.017 4.656 4.640 -0.003 0.000 0.207 161 D C 0.964 177.218 176.300 -0.076 0.000 0.966 161 D CA 0.040 54.046 54.000 0.009 0.000 0.868 161 D CB 0.447 41.371 40.800 0.207 0.000 0.943 161 D HN 0.290 nan 8.370 nan 0.000 0.514 162 I N 3.813 124.098 120.570 -0.474 0.000 2.662 162 I HA -0.049 4.119 4.170 -0.003 0.000 0.285 162 I C 0.894 176.764 176.117 -0.411 0.000 1.161 162 I CA -0.122 60.682 61.300 -0.826 0.000 1.415 162 I CB 0.292 37.710 38.000 -0.970 0.000 1.385 162 I HN -0.053 nan 8.210 nan 0.000 0.552 163 D N 5.059 125.328 120.400 -0.220 0.000 2.348 163 D HA 0.014 4.653 4.640 -0.003 0.000 0.249 163 D C 0.777 177.006 176.300 -0.118 0.000 1.110 163 D CA -0.487 53.451 54.000 -0.104 0.000 0.967 163 D CB 1.314 42.120 40.800 0.010 0.000 1.139 163 D HN 0.508 nan 8.370 nan 0.000 0.466 164 E N 0.336 120.490 120.200 -0.076 0.000 2.114 164 E HA -0.249 4.099 4.350 -0.003 0.000 0.199 164 E C 1.112 177.691 176.600 -0.035 0.000 1.008 164 E CA 1.872 58.238 56.400 -0.057 0.000 0.810 164 E CB -0.087 29.595 29.700 -0.030 0.000 0.739 164 E HN 0.428 nan 8.360 nan 0.000 0.456 165 D N -1.126 119.268 120.400 -0.010 0.000 2.123 165 D HA -0.089 4.549 4.640 -0.003 0.000 0.200 165 D C 1.910 178.228 176.300 0.029 0.000 0.976 165 D CA 2.031 56.043 54.000 0.021 0.000 0.831 165 D CB -0.392 40.434 40.800 0.044 0.000 0.974 165 D HN 0.426 nan 8.370 nan 0.000 0.469 166 T N -0.234 114.319 114.554 -0.002 0.000 2.951 166 T HA -0.038 4.310 4.350 -0.003 0.000 0.268 166 T C 1.803 176.422 174.700 -0.135 0.000 1.073 166 T CA 0.577 62.642 62.100 -0.059 0.000 1.134 166 T CB -0.034 68.749 68.868 -0.141 0.000 0.884 166 T HN 0.118 nan 8.240 nan 0.000 0.479 167 K N 1.878 122.207 120.400 -0.118 0.000 2.026 167 K HA -0.020 4.299 4.320 -0.003 0.000 0.208 167 K C 0.960 177.575 176.600 0.026 0.000 1.048 167 K CA 1.205 57.459 56.287 -0.056 0.000 0.929 167 K CB -0.276 32.177 32.500 -0.079 0.000 0.713 167 K HN 0.280 nan 8.250 nan 0.000 0.439 168 N N 1.993 120.708 118.700 0.025 0.000 2.843 168 N HA 0.002 4.741 4.740 -0.003 0.000 0.284 168 N C -0.767 174.789 175.510 0.075 0.000 1.274 168 N CA 0.180 53.258 53.050 0.046 0.000 1.045 168 N CB -0.219 38.286 38.487 0.030 0.000 1.370 168 N HN 0.156 nan 8.380 nan 0.000 0.525 169 N N 0.613 119.389 118.700 0.125 0.000 2.269 169 N HA 0.115 4.854 4.740 -0.003 0.000 0.304 169 N C 0.723 176.316 175.510 0.138 0.000 1.072 169 N CA -0.520 52.625 53.050 0.159 0.000 0.802 169 N CB 1.816 40.467 38.487 0.275 0.000 1.348 169 N HN -0.077 nan 8.380 nan 0.000 0.484 170 K N 2.112 122.552 120.400 0.067 0.000 2.283 170 K HA -0.008 4.310 4.320 -0.003 0.000 0.202 170 K C 0.714 177.297 176.600 -0.029 0.000 1.048 170 K CA 0.789 57.090 56.287 0.025 0.000 0.948 170 K CB 0.218 32.721 32.500 0.005 0.000 0.742 170 K HN 0.414 nan 8.250 nan 0.000 0.458 171 R N -0.156 120.287 120.500 -0.096 0.000 2.096 171 R HA -0.131 4.207 4.340 -0.003 0.000 0.235 171 R C 1.859 177.939 176.300 -0.366 0.000 1.127 171 R CA 1.429 57.342 56.100 -0.312 0.000 0.968 171 R CB -0.810 29.166 30.300 -0.541 0.000 0.861 171 R HN 0.395 nan 8.270 nan 0.000 0.440 172 Y N 0.674 120.919 120.300 -0.092 0.000 2.479 172 Y HA 0.103 4.652 4.550 -0.003 0.000 0.283 172 Y C 1.911 177.817 175.900 0.010 0.000 1.109 172 Y CA -0.190 57.858 58.100 -0.087 0.000 1.239 172 Y CB -0.303 38.107 38.460 -0.083 0.000 1.108 172 Y HN -0.035 nan 8.280 nan 0.000 0.548 173 N N 0.809 119.610 118.700 0.169 0.000 2.171 173 N HA -0.297 4.441 4.740 -0.003 0.000 0.200 173 N C 1.370 176.951 175.510 0.119 0.000 0.991 173 N CA 1.845 54.972 53.050 0.128 0.000 0.906 173 N CB -0.693 37.843 38.487 0.080 0.000 1.060 173 N HN 0.286 nan 8.380 nan 0.000 0.510 174 N N 0.350 119.113 118.700 0.104 0.000 2.571 174 N HA 0.018 4.757 4.740 -0.003 0.000 0.189 174 N C -0.691 174.894 175.510 0.126 0.000 1.154 174 N CA 0.275 53.388 53.050 0.106 0.000 0.907 174 N CB 0.122 38.672 38.487 0.105 0.000 0.977 174 N HN 0.267 nan 8.380 nan 0.000 0.449 175 L N -0.498 120.818 121.223 0.156 0.000 2.436 175 L HA 0.528 4.867 4.340 -0.003 0.000 0.268 175 L C -0.027 177.025 176.870 0.304 0.000 0.974 175 L CA -0.806 54.136 54.840 0.171 0.000 0.826 175 L CB 2.218 44.336 42.059 0.098 0.000 1.291 175 L HN -0.332 nan 8.230 nan 0.000 0.406 176 K N 1.029 121.548 120.400 0.199 0.000 2.399 176 K HA 0.509 4.827 4.320 -0.003 0.000 0.260 176 K C -0.474 176.122 176.600 -0.007 0.000 1.049 176 K CA -1.033 55.299 56.287 0.075 0.000 0.890 176 K CB 1.634 34.128 32.500 -0.009 0.000 1.430 176 K HN 0.572 nan 8.250 nan 0.000 0.459 177 N N 0.371 118.961 118.700 -0.183 0.000 2.776 177 N HA -0.207 4.531 4.740 -0.003 0.000 0.249 177 N C -0.242 175.255 175.510 -0.022 0.000 1.111 177 N CA 1.163 54.143 53.050 -0.116 0.000 0.711 177 N CB -1.905 36.557 38.487 -0.042 0.000 1.065 177 N HN 0.589 nan 8.380 nan 0.000 0.556 178 Y N -3.181 117.164 120.300 0.074 0.000 2.555 178 Y HA 0.560 5.109 4.550 -0.003 0.000 0.259 178 Y C 0.504 176.517 175.900 0.188 0.000 1.179 178 Y CA -0.721 57.457 58.100 0.129 0.000 1.230 178 Y CB 0.178 38.732 38.460 0.157 0.000 1.146 178 Y HN -0.079 nan 8.280 nan 0.000 0.526 179 S N 1.161 116.951 115.700 0.150 0.000 2.584 179 S HA 0.200 4.669 4.470 -0.003 0.000 0.273 179 S C 1.335 176.021 174.600 0.142 0.000 1.311 179 S CA -0.565 57.757 58.200 0.203 0.000 1.034 179 S CB 1.053 64.297 63.200 0.073 0.000 0.939 179 S HN 0.437 nan 8.310 nan 0.000 0.513 180 I N 1.792 122.464 120.570 0.171 0.000 2.181 180 I HA -0.294 3.875 4.170 -0.003 0.000 0.247 180 I C 2.630 178.673 176.117 -0.122 0.000 1.081 180 I CA 1.621 63.007 61.300 0.143 0.000 1.340 180 I CB -0.219 37.925 38.000 0.239 0.000 1.036 180 I HN 0.792 nan 8.210 nan 0.000 0.417 181 E N 0.806 120.766 120.200 -0.401 0.000 2.072 181 E HA -0.245 4.104 4.350 -0.003 0.000 0.191 181 E C 2.056 178.522 176.600 -0.224 0.000 0.985 181 E CA 1.255 57.338 56.400 -0.529 0.000 0.801 181 E CB 0.030 29.398 29.700 -0.553 0.000 0.750 181 E HN 0.510 nan 8.360 nan 0.000 0.452 182 E N 0.021 120.144 120.200 -0.128 0.000 2.051 182 E HA -0.184 4.164 4.350 -0.003 0.000 0.192 182 E C 2.302 178.860 176.600 -0.069 0.000 0.991 182 E CA 1.591 57.942 56.400 -0.082 0.000 0.799 182 E CB -0.047 29.614 29.700 -0.066 0.000 0.748 182 E HN 0.342 nan 8.360 nan 0.000 0.449 183 V N -0.934 118.960 119.914 -0.034 0.000 2.667 183 V HA -0.002 4.116 4.120 -0.003 0.000 0.252 183 V C 2.081 178.064 176.094 -0.184 0.000 1.065 183 V CA 1.511 63.797 62.300 -0.023 0.000 1.083 183 V CB -0.199 31.690 31.823 0.110 0.000 0.692 183 V HN 0.202 nan 8.190 nan 0.000 0.468 184 A N 1.151 123.731 122.820 -0.400 0.000 1.898 184 A HA -0.137 4.181 4.320 -0.003 0.000 0.216 184 A C 2.048 179.455 177.584 -0.294 0.000 1.181 184 A CA 2.004 53.550 52.037 -0.819 0.000 0.620 184 A CB -0.843 17.543 19.000 -1.025 0.000 0.819 184 A HN 0.619 nan 8.150 nan 0.000 0.442 185 N N 0.051 118.670 118.700 -0.134 0.000 2.106 185 N HA -0.107 4.631 4.740 -0.003 0.000 0.188 185 N C 1.734 177.167 175.510 -0.128 0.000 1.029 185 N CA 1.330 54.317 53.050 -0.105 0.000 0.848 185 N CB -0.667 37.801 38.487 -0.030 0.000 1.007 185 N HN 0.513 nan 8.380 nan 0.000 0.423 186 L N 0.905 122.075 121.223 -0.089 0.000 2.043 186 L HA -0.144 4.195 4.340 -0.003 0.000 0.212 186 L C 1.964 178.827 176.870 -0.012 0.000 1.075 186 L CA 1.274 56.085 54.840 -0.047 0.000 0.752 186 L CB -0.187 41.865 42.059 -0.012 0.000 0.891 186 L HN 0.132 nan 8.230 nan 0.000 0.432 187 I N -1.543 119.021 120.570 -0.010 0.000 2.252 187 I HA -0.327 3.841 4.170 -0.003 0.000 0.245 187 I C 2.354 178.529 176.117 0.096 0.000 1.102 187 I CA 1.467 62.830 61.300 0.104 0.000 1.385 187 I CB -0.346 37.685 38.000 0.052 0.000 1.064 187 I HN 0.354 nan 8.210 nan 0.000 0.414 188 Y N 2.067 122.210 120.300 -0.262 0.000 2.242 188 Y HA -0.216 4.332 4.550 -0.002 0.000 0.291 188 Y C 2.404 178.124 175.900 -0.301 0.000 1.137 188 Y CA 1.483 59.327 58.100 -0.426 0.000 1.181 188 Y CB -0.089 37.620 38.460 -1.251 0.000 0.989 188 Y HN 0.167 nan 8.280 nan 0.000 0.527 189 N N 0.790 119.290 118.700 -0.334 0.000 2.120 189 N HA -0.201 4.538 4.740 -0.003 0.000 0.188 189 N C 1.713 177.032 175.510 -0.318 0.000 1.024 189 N CA 1.699 54.551 53.050 -0.330 0.000 0.852 189 N CB -0.350 38.028 38.487 -0.182 0.000 1.003 189 N HN 0.423 nan 8.380 nan 0.000 0.424 190 K N -0.825 119.416 120.400 -0.264 0.000 2.211 190 K HA -0.002 4.316 4.320 -0.003 0.000 0.201 190 K C 0.748 176.997 176.600 -0.585 0.000 1.052 190 K CA 0.769 56.800 56.287 -0.427 0.000 0.973 190 K CB 0.199 32.410 32.500 -0.481 0.000 0.766 190 K HN 0.169 nan 8.250 nan 0.000 0.466 191 Y N -0.886 119.315 120.300 -0.165 0.000 2.423 191 Y HA 0.273 4.822 4.550 -0.003 0.000 0.257 191 Y C 0.934 176.742 175.900 -0.153 0.000 1.087 191 Y CA 0.107 58.137 58.100 -0.116 0.000 1.258 191 Y CB 1.332 39.765 38.460 -0.044 0.000 1.237 191 Y HN 0.231 nan 8.280 nan 0.000 0.517 192 G N 1.269 109.957 108.800 -0.187 0.000 2.632 192 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.224 192 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.224 192 G C -0.622 174.366 174.900 0.147 0.000 1.341 192 G CA -0.810 44.132 45.100 -0.264 0.000 0.880 192 G HN 0.095 nan 8.290 nan 0.000 0.566 193 K N 0.736 121.304 120.400 0.281 0.000 2.412 193 K HA 0.379 4.697 4.320 -0.003 0.000 0.281 193 K C 1.038 177.758 176.600 0.201 0.000 1.027 193 K CA 0.525 57.003 56.287 0.319 0.000 0.989 193 K CB 0.456 33.119 32.500 0.271 0.000 0.935 193 K HN 0.614 nan 8.250 nan 0.000 0.475 194 I N -1.485 119.206 120.570 0.203 0.000 2.924 194 I HA 0.253 4.421 4.170 -0.003 0.000 0.316 194 I C 0.495 176.672 176.117 0.101 0.000 1.014 194 I CA -0.550 60.830 61.300 0.133 0.000 1.106 194 I CB 1.984 40.062 38.000 0.130 0.000 1.311 194 I HN 0.337 nan 8.210 nan 0.000 0.502 195 S N 2.208 117.944 115.700 0.059 0.000 2.502 195 S HA 0.420 4.889 4.470 -0.003 0.000 0.215 195 S C 0.280 174.891 174.600 0.018 0.000 1.009 195 S CA 0.064 58.286 58.200 0.037 0.000 0.908 195 S CB -0.004 63.208 63.200 0.020 0.000 0.801 195 S HN 0.572 nan 8.310 nan 0.000 0.505 196 M N 1.332 120.940 119.600 0.013 0.000 2.378 196 M HA 0.503 4.981 4.480 -0.003 0.000 0.289 196 M C -1.883 174.406 176.300 -0.017 0.000 1.136 196 M CA -0.518 54.775 55.300 -0.012 0.000 0.917 196 M CB 2.738 35.321 32.600 -0.030 0.000 1.669 196 M HN 0.011 nan 8.290 nan 0.000 0.461 197 L N 3.232 124.434 121.223 -0.035 0.000 2.401 197 L HA 0.897 5.236 4.340 -0.003 0.000 0.266 197 L C -1.696 175.133 176.870 -0.068 0.000 0.991 197 L CA -0.651 54.150 54.840 -0.065 0.000 0.818 197 L CB 2.409 44.425 42.059 -0.071 0.000 1.321 197 L HN 0.534 nan 8.230 nan 0.000 0.413 198 V N 3.969 123.818 119.914 -0.108 0.000 2.638 198 V HA 0.407 4.525 4.120 -0.003 0.000 0.306 198 V C -1.036 175.015 176.094 -0.071 0.000 1.052 198 V CA -0.652 61.600 62.300 -0.079 0.000 0.885 198 V CB 1.705 33.473 31.823 -0.091 0.000 0.999 198 V HN 0.784 nan 8.190 nan 0.000 0.424 199 H N 3.904 122.915 119.070 -0.098 0.000 2.581 199 H HA 0.517 5.072 4.556 -0.002 0.000 0.308 199 H C -0.312 174.979 175.328 -0.062 0.000 1.040 199 H CA 0.098 56.099 56.048 -0.078 0.000 1.231 199 H CB 1.719 31.449 29.762 -0.054 0.000 1.396 199 H HN 0.689 nan 8.280 nan 0.000 0.467 200 S N 6.471 122.032 115.700 -0.233 0.000 2.359 200 S HA 0.369 4.838 4.470 -0.003 0.000 0.148 200 S C -1.041 173.448 174.600 -0.185 0.000 1.610 200 S CA -0.838 57.296 58.200 -0.110 0.000 1.274 200 S CB -0.851 62.333 63.200 -0.027 0.000 1.380 200 S HN 0.507 nan 8.310 nan 0.000 0.380 201 L N -0.879 120.165 121.223 -0.297 0.000 2.513 201 L HA 1.096 5.435 4.340 -0.003 0.000 0.261 201 L C -0.814 175.966 176.870 -0.149 0.000 0.945 201 L CA -0.887 53.800 54.840 -0.255 0.000 0.848 201 L CB 1.253 43.109 42.059 -0.338 0.000 1.334 201 L HN 0.407 nan 8.230 nan 0.000 0.407 202 A N 2.152 124.898 122.820 -0.122 0.000 2.566 202 A HA 0.917 5.235 4.320 -0.003 0.000 0.292 202 A C -1.398 176.082 177.584 -0.174 0.000 1.112 202 A CA -0.563 51.420 52.037 -0.089 0.000 0.707 202 A CB 2.011 20.993 19.000 -0.031 0.000 1.302 202 A HN 0.917 nan 8.150 nan 0.000 0.409 203 N N -0.898 117.699 118.700 -0.172 0.000 3.171 203 N HA 0.538 5.276 4.740 -0.003 0.000 0.239 203 N C -1.163 174.240 175.510 -0.178 0.000 1.275 203 N CA 0.221 53.144 53.050 -0.212 0.000 0.920 203 N CB 2.122 40.425 38.487 -0.305 0.000 1.554 203 N HN 1.442 nan 8.380 nan 0.000 0.504 204 G N 1.081 109.777 108.800 -0.173 0.000 2.768 204 G HA2 0.346 4.305 3.960 -0.003 0.000 0.297 204 G HA3 0.346 4.305 3.960 -0.003 0.000 0.297 204 G C -0.304 174.521 174.900 -0.124 0.000 1.430 204 G CA -0.435 44.576 45.100 -0.148 0.000 1.030 204 G HN 0.546 nan 8.290 nan 0.000 0.553 205 R N 0.128 120.575 120.500 -0.087 0.000 2.317 205 R HA 0.201 4.539 4.340 -0.003 0.000 0.208 205 R C 0.660 176.929 176.300 -0.052 0.000 0.914 205 R CA 0.447 56.511 56.100 -0.060 0.000 1.060 205 R CB 0.632 30.912 30.300 -0.033 0.000 1.015 205 R HN 0.578 nan 8.270 nan 0.000 0.498 206 E N -0.185 119.977 120.200 -0.064 0.000 2.810 206 E HA 0.005 4.353 4.350 -0.003 0.000 0.214 206 E C 0.663 177.215 176.600 -0.080 0.000 0.980 206 E CA -0.030 56.340 56.400 -0.052 0.000 1.159 206 E CB 1.132 30.818 29.700 -0.023 0.000 1.047 206 E HN -0.002 nan 8.360 nan 0.000 0.484 207 V N 1.644 121.484 119.914 -0.124 0.000 2.794 207 V HA -0.298 3.820 4.120 -0.003 0.000 0.260 207 V C 1.863 177.863 176.094 -0.156 0.000 1.103 207 V CA 2.013 64.201 62.300 -0.186 0.000 1.125 207 V CB -0.219 31.454 31.823 -0.251 0.000 0.702 207 V HN 0.349 nan 8.190 nan 0.000 0.494 208 Q N -0.144 119.594 119.800 -0.104 0.000 2.311 208 Q HA -0.022 4.316 4.340 -0.003 0.000 0.203 208 Q C 0.853 176.820 176.000 -0.054 0.000 0.954 208 Q CA 0.677 56.435 55.803 -0.075 0.000 0.885 208 Q CB 0.034 28.742 28.738 -0.049 0.000 0.963 208 Q HN 0.569 nan 8.270 nan 0.000 0.471 209 K N 1.784 122.155 120.400 -0.048 0.000 2.087 209 K HA 0.217 4.536 4.320 -0.003 0.000 0.255 209 K C 0.139 176.723 176.600 -0.026 0.000 0.988 209 K CA -0.303 55.967 56.287 -0.028 0.000 0.915 209 K CB 1.222 33.712 32.500 -0.017 0.000 1.043 209 K HN 0.044 nan 8.250 nan 0.000 0.457 210 S N 1.083 116.777 115.700 -0.010 0.000 2.600 210 S HA 0.009 4.477 4.470 -0.003 0.000 0.265 210 S C 1.088 175.696 174.600 0.013 0.000 1.325 210 S CA -0.612 57.588 58.200 0.001 0.000 1.002 210 S CB 0.597 63.801 63.200 0.006 0.000 0.921 210 S HN 0.587 nan 8.310 nan 0.000 0.554 211 L N 1.092 122.333 121.223 0.030 0.000 2.127 211 L HA 0.021 4.359 4.340 -0.003 0.000 0.211 211 L C 2.014 178.902 176.870 0.031 0.000 1.089 211 L CA 1.576 56.449 54.840 0.055 0.000 0.757 211 L CB -1.164 40.941 42.059 0.077 0.000 0.899 211 L HN 0.848 nan 8.230 nan 0.000 0.434 212 L N -1.025 120.205 121.223 0.013 0.000 2.217 212 L HA -0.076 4.262 4.340 -0.003 0.000 0.211 212 L C 1.560 178.424 176.870 -0.010 0.000 1.107 212 L CA 1.539 56.376 54.840 -0.005 0.000 0.783 212 L CB -0.612 41.445 42.059 -0.003 0.000 0.919 212 L HN 0.237 nan 8.230 nan 0.000 0.442 213 D N -1.135 119.264 120.400 -0.002 0.000 2.350 213 D HA 0.043 4.682 4.640 -0.003 0.000 0.213 213 D C 0.471 176.770 176.300 -0.001 0.000 1.031 213 D CA 0.271 54.268 54.000 -0.004 0.000 0.861 213 D CB 0.007 40.804 40.800 -0.004 0.000 0.926 213 D HN 0.272 nan 8.370 nan 0.000 0.520 214 T N 0.604 115.164 114.554 0.010 0.000 2.918 214 T HA 0.260 4.609 4.350 -0.003 0.000 0.302 214 T C 0.764 175.473 174.700 0.015 0.000 1.045 214 T CA -0.366 61.752 62.100 0.029 0.000 1.114 214 T CB 1.229 70.149 68.868 0.086 0.000 0.965 214 T HN 0.048 nan 8.240 nan 0.000 0.540 215 S N 2.224 117.940 115.700 0.027 0.000 2.713 215 S HA 0.384 4.852 4.470 -0.003 0.000 0.283 215 S C 1.293 175.916 174.600 0.039 0.000 1.161 215 S CA -1.015 57.193 58.200 0.014 0.000 0.999 215 S CB 1.312 64.519 63.200 0.012 0.000 1.039 215 S HN 0.748 nan 8.310 nan 0.000 0.548 216 R N 0.489 120.997 120.500 0.014 0.000 2.081 216 R HA -0.160 4.179 4.340 -0.003 0.000 0.235 216 R C 1.774 178.125 176.300 0.085 0.000 1.131 216 R CA 2.358 58.478 56.100 0.033 0.000 0.960 216 R CB -0.805 29.496 30.300 0.001 0.000 0.856 216 R HN 0.953 nan 8.270 nan 0.000 0.436 217 D N -1.456 118.975 120.400 0.052 0.000 2.149 217 D HA -0.057 4.581 4.640 -0.003 0.000 0.201 217 D C 1.841 178.169 176.300 0.046 0.000 0.972 217 D CA 1.299 55.325 54.000 0.044 0.000 0.835 217 D CB -0.428 40.387 40.800 0.025 0.000 0.966 217 D HN 0.272 nan 8.370 nan 0.000 0.476 218 G N -0.716 108.114 108.800 0.050 0.000 2.421 218 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.216 218 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.216 218 G C 1.524 176.457 174.900 0.055 0.000 1.171 218 G CA 0.921 46.043 45.100 0.036 0.000 0.775 218 G HN 0.413 nan 8.290 nan 0.000 0.543 219 Y N 1.024 121.305 120.300 -0.032 0.000 2.128 219 Y HA -0.063 4.485 4.550 -0.003 0.000 0.284 219 Y C 2.570 178.455 175.900 -0.025 0.000 1.154 219 Y CA 1.543 59.626 58.100 -0.029 0.000 1.149 219 Y CB -0.163 38.285 38.460 -0.020 0.000 0.976 219 Y HN 0.093 nan 8.280 nan 0.000 0.505 220 L N -0.150 121.153 121.223 0.134 0.000 2.217 220 L HA -0.145 4.193 4.340 -0.003 0.000 0.211 220 L C 1.964 178.810 176.870 -0.040 0.000 1.107 220 L CA 1.454 56.317 54.840 0.039 0.000 0.783 220 L CB -0.502 41.608 42.059 0.085 0.000 0.919 220 L HN 0.274 nan 8.230 nan 0.000 0.442 221 D N 0.277 120.656 120.400 -0.035 0.000 2.097 221 D HA -0.161 4.477 4.640 -0.003 0.000 0.197 221 D C 2.237 178.481 176.300 -0.094 0.000 0.984 221 D CA 1.287 55.252 54.000 -0.057 0.000 0.826 221 D CB 0.167 40.940 40.800 -0.045 0.000 0.973 221 D HN 0.199 nan 8.370 nan 0.000 0.460 222 A N -0.082 122.661 122.820 -0.127 0.000 1.948 222 A HA -0.164 4.155 4.320 -0.003 0.000 0.220 222 A C 2.325 179.818 177.584 -0.152 0.000 1.177 222 A CA 1.368 53.309 52.037 -0.161 0.000 0.636 222 A CB -0.763 18.110 19.000 -0.210 0.000 0.815 222 A HN 0.396 nan 8.150 nan 0.000 0.449 223 I N -1.512 118.951 120.570 -0.178 0.000 2.400 223 I HA -0.130 4.038 4.170 -0.003 0.000 0.248 223 I C 2.771 178.871 176.117 -0.028 0.000 1.109 223 I CA 1.174 62.395 61.300 -0.132 0.000 1.425 223 I CB -0.169 37.717 38.000 -0.190 0.000 1.094 223 I HN 0.357 nan 8.210 nan 0.000 0.425 224 S N 0.679 116.365 115.700 -0.023 0.000 2.359 224 S HA -0.221 4.248 4.470 -0.003 0.000 0.223 224 S C 2.192 176.826 174.600 0.056 0.000 1.039 224 S CA 1.597 59.816 58.200 0.032 0.000 1.042 224 S CB -0.053 63.135 63.200 -0.019 0.000 0.915 224 S HN 0.185 nan 8.310 nan 0.000 0.439 225 K N 1.054 121.446 120.400 -0.014 0.000 2.062 225 K HA 0.177 4.496 4.320 -0.003 0.000 0.205 225 K C 2.321 178.933 176.600 0.019 0.000 1.051 225 K CA 1.342 57.611 56.287 -0.030 0.000 0.941 225 K CB -0.928 31.504 32.500 -0.113 0.000 0.719 225 K HN 0.413 nan 8.250 nan 0.000 0.440 226 S N 0.041 115.746 115.700 0.009 0.000 2.503 226 S HA 0.069 4.538 4.470 -0.003 0.000 0.217 226 S C 1.827 176.476 174.600 0.083 0.000 0.999 226 S CA 0.413 58.646 58.200 0.055 0.000 0.914 226 S CB 0.398 63.597 63.200 -0.001 0.000 0.782 226 S HN 0.185 nan 8.310 nan 0.000 0.520 227 S N -0.571 115.156 115.700 0.045 0.000 3.313 227 S HA 0.217 4.685 4.470 -0.003 0.000 0.247 227 S C 1.360 175.964 174.600 0.007 0.000 1.058 227 S CA -0.369 57.831 58.200 -0.001 0.000 0.794 227 S CB -0.605 62.596 63.200 0.000 0.000 0.842 227 S HN 0.439 nan 8.310 nan 0.000 0.526 228 Y N 3.496 123.787 120.300 -0.015 0.000 2.165 228 Y HA -0.152 4.396 4.550 -0.003 0.000 0.286 228 Y C 2.504 178.425 175.900 0.035 0.000 1.155 228 Y CA 2.271 60.373 58.100 0.003 0.000 1.164 228 Y CB -0.697 37.767 38.460 0.007 0.000 0.978 228 Y HN 0.444 nan 8.280 nan 0.000 0.513 229 S N 0.269 115.989 115.700 0.032 0.000 2.392 229 S HA -0.312 4.156 4.470 -0.003 0.000 0.232 229 S C 1.971 176.578 174.600 0.013 0.000 1.041 229 S CA 1.609 59.849 58.200 0.068 0.000 1.026 229 S CB -1.343 61.990 63.200 0.223 0.000 0.845 229 S HN 0.516 nan 8.310 nan 0.000 0.465 230 L N 1.603 122.746 121.223 -0.133 0.000 2.083 230 L HA 0.092 4.430 4.340 -0.003 0.000 0.209 230 L C 2.173 178.919 176.870 -0.206 0.000 1.083 230 L CA 1.508 56.173 54.840 -0.293 0.000 0.752 230 L CB -0.559 41.145 42.059 -0.591 0.000 0.899 230 L HN 0.413 nan 8.230 nan 0.000 0.433 231 I N -1.587 118.789 120.570 -0.323 0.000 2.353 231 I HA -0.201 3.967 4.170 -0.003 0.000 0.248 231 I C 2.563 178.449 176.117 -0.386 0.000 1.119 231 I CA 1.151 62.239 61.300 -0.354 0.000 1.417 231 I CB -0.510 37.228 38.000 -0.436 0.000 1.078 231 I HN 0.253 nan 8.210 nan 0.000 0.421 232 S N 1.022 116.409 115.700 -0.521 0.000 2.382 232 S HA -0.077 4.392 4.470 -0.003 0.000 0.228 232 S C 2.067 176.733 174.600 0.111 0.000 1.027 232 S CA 1.125 59.219 58.200 -0.177 0.000 0.991 232 S CB -0.176 63.023 63.200 -0.002 0.000 0.823 232 S HN 0.295 nan 8.310 nan 0.000 0.469 233 L N 0.517 121.828 121.223 0.146 0.000 2.017 233 L HA -0.170 4.168 4.340 -0.003 0.000 0.208 233 L C 2.664 179.681 176.870 0.245 0.000 1.073 233 L CA 1.297 56.324 54.840 0.312 0.000 0.745 233 L CB -0.741 41.474 42.059 0.260 0.000 0.894 233 L HN 0.462 nan 8.230 nan 0.000 0.432 234 C N -0.503 118.835 119.300 0.063 0.000 2.440 234 C HA -0.135 4.324 4.460 -0.003 0.000 0.278 234 C C 2.822 177.775 174.990 -0.063 0.000 1.295 234 C CA 0.638 59.663 59.018 0.011 0.000 1.738 234 C CB -0.544 27.179 27.740 -0.028 0.000 1.987 234 C HN 0.414 nan 8.230 nan 0.000 0.492 235 K N 0.502 120.817 120.400 -0.141 0.000 2.097 235 K HA -0.130 4.188 4.320 -0.003 0.000 0.206 235 K C 1.897 178.284 176.600 -0.356 0.000 1.049 235 K CA 1.737 57.858 56.287 -0.277 0.000 0.933 235 K CB -0.505 31.757 32.500 -0.397 0.000 0.717 235 K HN 0.594 nan 8.250 nan 0.000 0.442 236 H N -1.907 117.115 119.070 -0.082 0.000 2.486 236 H HA 0.102 4.657 4.556 -0.002 0.000 0.287 236 H C 1.337 176.470 175.328 -0.325 0.000 1.010 236 H CA 1.003 56.936 56.048 -0.192 0.000 1.324 236 H CB 0.100 29.790 29.762 -0.120 0.000 1.446 236 H HN 0.169 nan 8.280 nan 0.000 0.537 237 F N -0.379 119.543 119.950 -0.046 0.000 2.619 237 F HA 0.014 4.539 4.527 -0.003 0.000 0.293 237 F C 2.250 177.942 175.800 -0.179 0.000 1.119 237 F CA 0.190 58.171 58.000 -0.031 0.000 1.445 237 F CB 0.144 39.178 39.000 0.057 0.000 1.119 237 F HN 0.080 nan 8.300 nan 0.000 0.573 238 C N 0.453 119.651 119.300 -0.169 0.000 2.468 238 C HA -0.083 4.375 4.460 -0.003 0.000 0.277 238 C C 2.533 177.106 174.990 -0.695 0.000 1.400 238 C CA 0.771 59.558 59.018 -0.386 0.000 1.770 238 C CB -1.142 26.325 27.740 -0.455 0.000 1.905 238 C HN 0.476 nan 8.230 nan 0.000 0.519 239 K N 0.047 120.012 120.400 -0.726 0.000 2.288 239 K HA -0.022 4.297 4.320 -0.003 0.000 0.201 239 K C 0.625 176.959 176.600 -0.442 0.000 1.048 239 K CA 1.474 57.374 56.287 -0.645 0.000 0.956 239 K CB -0.336 31.767 32.500 -0.662 0.000 0.746 239 K HN 0.313 nan 8.250 nan 0.000 0.461 240 F N 1.551 121.332 119.950 -0.282 0.000 2.660 240 F HA 0.425 4.950 4.527 -0.002 0.000 0.297 240 F C 0.203 175.991 175.800 -0.021 0.000 1.132 240 F CA -0.612 57.238 58.000 -0.249 0.000 1.372 240 F CB -0.384 38.461 39.000 -0.260 0.000 1.003 240 F HN -0.067 nan 8.300 nan 0.000 0.524 241 M N -0.302 119.350 119.600 0.088 0.000 2.602 241 M HA 0.346 4.824 4.480 -0.003 0.000 0.312 241 M C -0.253 176.095 176.300 0.080 0.000 1.181 241 M CA -0.857 54.500 55.300 0.095 0.000 0.910 241 M CB 1.505 34.130 32.600 0.041 0.000 1.723 241 M HN -0.207 nan 8.290 nan 0.000 0.459 242 N N 1.494 120.246 118.700 0.087 0.000 2.497 242 N HA 0.030 4.769 4.740 -0.003 0.000 0.268 242 N C -0.275 175.275 175.510 0.066 0.000 1.171 242 N CA 0.092 53.189 53.050 0.077 0.000 0.948 242 N CB 0.992 39.519 38.487 0.066 0.000 1.069 242 N HN 0.656 nan 8.380 nan 0.000 0.460 243 S N 1.466 117.212 115.700 0.076 0.000 2.702 243 S HA 0.120 4.588 4.470 -0.003 0.000 0.314 243 S C 1.360 175.988 174.600 0.047 0.000 1.244 243 S CA 0.873 59.116 58.200 0.072 0.000 1.058 243 S CB -0.505 62.733 63.200 0.063 0.000 0.783 243 S HN 0.861 nan 8.310 nan 0.000 0.503 244 G N 3.123 111.947 108.800 0.040 0.000 2.176 244 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.232 244 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.232 244 G C 0.644 175.550 174.900 0.009 0.000 0.986 244 G CA 0.116 45.227 45.100 0.018 0.000 0.643 244 G HN 1.377 nan 8.290 nan 0.000 0.522 245 G N -0.469 108.344 108.800 0.021 0.000 2.716 245 G HA2 0.533 4.491 3.960 -0.003 0.000 0.251 245 G HA3 0.533 4.491 3.960 -0.003 0.000 0.251 245 G C 0.053 174.951 174.900 -0.003 0.000 1.224 245 G CA 0.940 46.047 45.100 0.012 0.000 0.891 245 G HN 1.237 nan 8.290 nan 0.000 0.561 246 S N -1.922 113.771 115.700 -0.012 0.000 2.536 246 S HA 0.559 5.027 4.470 -0.003 0.000 0.271 246 S C -0.971 173.613 174.600 -0.026 0.000 1.134 246 S CA -0.558 57.625 58.200 -0.028 0.000 0.897 246 S CB 1.724 64.892 63.200 -0.053 0.000 1.094 246 S HN 0.637 nan 8.310 nan 0.000 0.473 247 V N 3.914 123.812 119.914 -0.026 0.000 2.656 247 V HA 0.810 4.929 4.120 -0.003 0.000 0.307 247 V C -0.304 175.773 176.094 -0.029 0.000 1.051 247 V CA -0.731 61.554 62.300 -0.025 0.000 0.893 247 V CB 1.572 33.385 31.823 -0.017 0.000 0.999 247 V HN 0.820 nan 8.190 nan 0.000 0.426 248 V N 1.886 121.784 119.914 -0.027 0.000 2.876 248 V HA 1.030 5.148 4.120 -0.003 0.000 0.312 248 V C -0.310 175.782 176.094 -0.004 0.000 1.085 248 V CA -0.169 62.115 62.300 -0.026 0.000 0.945 248 V CB 2.172 33.976 31.823 -0.032 0.000 1.017 248 V HN 1.093 nan 8.190 nan 0.000 0.428 249 S N 4.929 120.622 115.700 -0.011 0.000 2.671 249 S HA 0.868 5.337 4.470 -0.003 0.000 0.299 249 S C -1.188 173.412 174.600 0.000 0.000 1.116 249 S CA -0.972 57.248 58.200 0.034 0.000 0.912 249 S CB 1.862 65.040 63.200 -0.036 0.000 1.130 249 S HN 0.886 nan 8.310 nan 0.000 0.501 250 L N 1.407 122.653 121.223 0.039 0.000 2.334 250 L HA 0.742 5.080 4.340 -0.003 0.000 0.276 250 L C 0.504 177.383 176.870 0.015 0.000 1.014 250 L CA -0.111 54.716 54.840 -0.022 0.000 0.815 250 L CB 1.279 43.309 42.059 -0.048 0.000 1.268 250 L HN 1.052 nan 8.230 nan 0.000 0.428 251 T N 1.441 115.982 114.554 -0.023 0.000 2.742 251 T HA 0.661 5.010 4.350 -0.003 0.000 0.282 251 T C -1.780 172.964 174.700 0.072 0.000 1.025 251 T CA -0.268 61.846 62.100 0.023 0.000 1.020 251 T CB 1.651 70.499 68.868 -0.034 0.000 1.317 251 T HN 0.393 nan 8.240 nan 0.000 0.538 252 Y N 0.413 120.656 120.300 -0.094 0.000 2.534 252 Y HA 0.420 4.969 4.550 -0.002 0.000 0.345 252 Y C 0.871 176.675 175.900 -0.159 0.000 1.031 252 Y CA -0.863 57.146 58.100 -0.152 0.000 1.022 252 Y CB 2.101 40.422 38.460 -0.233 0.000 1.292 252 Y HN 0.711 nan 8.280 nan 0.000 0.459 253 Q N 3.226 122.529 119.800 -0.828 0.000 2.437 253 Q HA -0.002 4.336 4.340 -0.003 0.000 0.210 253 Q C 1.271 176.962 176.000 -0.516 0.000 0.972 253 Q CA 1.067 56.561 55.803 -0.514 0.000 0.903 253 Q CB 0.031 28.597 28.738 -0.286 0.000 0.967 253 Q HN 0.825 nan 8.270 nan 0.000 0.486 254 A N 0.223 122.580 122.820 -0.772 0.000 2.259 254 A HA -0.122 4.196 4.320 -0.003 0.000 0.212 254 A C 1.989 179.517 177.584 -0.094 0.000 1.178 254 A CA 1.235 53.072 52.037 -0.333 0.000 0.734 254 A CB -0.381 18.453 19.000 -0.277 0.000 0.774 254 A HN 0.539 nan 8.150 nan 0.000 0.481 255 S N -1.519 114.126 115.700 -0.093 0.000 2.446 255 S HA -0.051 4.417 4.470 -0.003 0.000 0.225 255 S C 1.614 176.208 174.600 -0.011 0.000 1.016 255 S CA 0.801 58.998 58.200 -0.005 0.000 0.943 255 S CB -0.032 63.171 63.200 0.005 0.000 0.786 255 S HN 0.512 nan 8.310 nan 0.000 0.508 256 Q N 0.572 120.350 119.800 -0.038 0.000 2.378 256 Q HA 0.444 4.782 4.340 -0.003 0.000 0.229 256 Q C -0.195 175.780 176.000 -0.043 0.000 0.882 256 Q CA 0.648 56.439 55.803 -0.021 0.000 0.936 256 Q CB 0.437 29.180 28.738 0.010 0.000 1.092 256 Q HN 0.511 nan 8.270 nan 0.000 0.535 257 K N 0.046 120.403 120.400 -0.072 0.000 2.468 257 K HA 0.419 4.738 4.320 -0.003 0.000 0.252 257 K C -1.031 175.531 176.600 -0.064 0.000 0.932 257 K CA -0.534 55.706 56.287 -0.078 0.000 0.794 257 K CB 3.152 35.590 32.500 -0.103 0.000 1.241 257 K HN -0.240 nan 8.250 nan 0.000 0.428 258 V N 3.215 123.106 119.914 -0.038 0.000 2.458 258 V HA 0.033 4.151 4.120 -0.003 0.000 0.287 258 V C -0.250 175.855 176.094 0.018 0.000 1.009 258 V CA -0.091 62.208 62.300 -0.001 0.000 1.091 258 V CB 0.509 32.333 31.823 0.003 0.000 0.960 258 V HN 0.410 nan 8.190 nan 0.000 0.476 259 V N 8.224 128.182 119.914 0.073 0.000 2.305 259 V HA 0.303 4.421 4.120 -0.003 0.000 0.275 259 V C -2.176 174.045 176.094 0.212 0.000 1.020 259 V CA -1.620 60.777 62.300 0.161 0.000 0.811 259 V CB 1.417 33.382 31.823 0.237 0.000 1.031 259 V HN 0.771 nan 8.190 nan 0.000 0.439 260 P HA 0.386 nan 4.420 nan 0.000 0.268 260 P C 1.045 178.467 177.300 0.203 0.000 1.205 260 P CA 1.058 64.241 63.100 0.139 0.000 0.771 260 P CB 1.031 32.785 31.700 0.090 0.000 0.858 261 G N 1.805 110.661 108.800 0.093 0.000 2.313 261 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.215 261 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.215 261 G C -0.035 174.694 174.900 -0.285 0.000 1.023 261 G CA -0.416 44.663 45.100 -0.035 0.000 0.626 261 G HN 0.523 nan 8.290 nan 0.000 0.503 262 Y N 3.466 123.602 120.300 -0.274 0.000 2.767 262 Y HA 0.544 5.092 4.550 -0.003 0.000 0.354 262 Y C 1.158 176.995 175.900 -0.105 0.000 1.292 262 Y CA 0.238 58.189 58.100 -0.249 0.000 1.749 262 Y CB -0.243 38.205 38.460 -0.019 0.000 1.841 262 Y HN 0.414 nan 8.280 nan 0.000 0.454 263 G N 0.089 108.777 108.800 -0.188 0.000 2.736 263 G HA2 0.434 4.392 3.960 -0.003 0.000 0.229 263 G HA3 0.434 4.392 3.960 -0.003 0.000 0.229 263 G C 0.784 175.592 174.900 -0.153 0.000 1.380 263 G CA -0.475 44.561 45.100 -0.107 0.000 1.040 263 G HN 0.874 nan 8.290 nan 0.000 0.568 264 G N -2.080 106.676 108.800 -0.074 0.000 2.166 264 G HA2 0.218 4.176 3.960 -0.003 0.000 0.260 264 G HA3 0.218 4.176 3.960 -0.003 0.000 0.260 264 G C 1.492 176.364 174.900 -0.047 0.000 0.986 264 G CA 1.272 46.335 45.100 -0.062 0.000 0.683 264 G HN 2.521 nan 8.290 nan 0.000 0.527 265 G N -1.828 106.965 108.800 -0.011 0.000 2.157 265 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.248 265 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.248 265 G C 0.975 175.767 174.900 -0.180 0.000 0.979 265 G CA 1.305 46.364 45.100 -0.067 0.000 0.650 265 G HN 1.209 nan 8.290 nan 0.000 0.529 266 M N 1.829 121.321 119.600 -0.181 0.000 2.175 266 M HA 0.049 4.528 4.480 -0.003 0.000 0.264 266 M C 2.736 179.072 176.300 0.059 0.000 1.063 266 M CA 2.659 57.825 55.300 -0.224 0.000 1.119 266 M CB -0.342 31.870 32.600 -0.647 0.000 1.377 266 M HN 0.746 nan 8.290 nan 0.000 0.415 267 S N -1.768 114.051 115.700 0.199 0.000 2.382 267 S HA -0.138 4.330 4.470 -0.003 0.000 0.228 267 S C 2.133 176.824 174.600 0.150 0.000 1.027 267 S CA 1.580 59.978 58.200 0.330 0.000 0.991 267 S CB -1.048 62.317 63.200 0.275 0.000 0.823 267 S HN 0.541 nan 8.310 nan 0.000 0.469 268 S N 2.024 117.769 115.700 0.074 0.000 2.355 268 S HA 0.053 4.521 4.470 -0.003 0.000 0.222 268 S C 2.178 176.754 174.600 -0.039 0.000 1.031 268 S CA 1.180 59.393 58.200 0.022 0.000 0.993 268 S CB -0.961 62.237 63.200 -0.004 0.000 0.859 268 S HN 0.776 nan 8.310 nan 0.000 0.453 269 A N 1.768 124.533 122.820 -0.092 0.000 1.933 269 A HA -0.064 4.255 4.320 -0.003 0.000 0.218 269 A C 2.154 179.742 177.584 0.008 0.000 1.175 269 A CA 1.394 53.390 52.037 -0.069 0.000 0.628 269 A CB -0.462 18.482 19.000 -0.093 0.000 0.814 269 A HN 0.442 nan 8.150 nan 0.000 0.444 270 K N -0.075 120.368 120.400 0.072 0.000 2.148 270 K HA 0.037 4.355 4.320 -0.003 0.000 0.204 270 K C 2.217 178.843 176.600 0.043 0.000 1.050 270 K CA 1.192 57.531 56.287 0.088 0.000 0.942 270 K CB -0.758 31.845 32.500 0.172 0.000 0.724 270 K HN 0.452 nan 8.250 nan 0.000 0.446 271 A N 1.611 124.457 122.820 0.044 0.000 1.902 271 A HA -0.087 4.231 4.320 -0.003 0.000 0.217 271 A C 2.436 180.032 177.584 0.020 0.000 1.181 271 A CA 2.029 54.084 52.037 0.030 0.000 0.623 271 A CB -0.594 18.430 19.000 0.040 0.000 0.818 271 A HN 0.282 nan 8.150 nan 0.000 0.443 272 A N -0.234 122.596 122.820 0.016 0.000 1.877 272 A HA -0.092 4.227 4.320 -0.003 0.000 0.216 272 A C 2.225 179.809 177.584 0.000 0.000 1.186 272 A CA 1.627 53.672 52.037 0.013 0.000 0.620 272 A CB -0.736 18.270 19.000 0.009 0.000 0.822 272 A HN 0.766 nan 8.150 nan 0.000 0.443 273 L N -0.271 120.944 121.223 -0.013 0.000 2.042 273 L HA -0.234 4.105 4.340 -0.003 0.000 0.210 273 L C 2.361 179.209 176.870 -0.037 0.000 1.076 273 L CA 2.433 57.248 54.840 -0.043 0.000 0.749 273 L CB -0.382 41.646 42.059 -0.051 0.000 0.893 273 L HN 0.532 nan 8.230 nan 0.000 0.432 274 E N -0.904 119.283 120.200 -0.020 0.000 2.072 274 E HA -0.218 4.131 4.350 -0.003 0.000 0.191 274 E C 2.251 178.849 176.600 -0.005 0.000 0.985 274 E CA 1.278 57.667 56.400 -0.018 0.000 0.801 274 E CB -0.203 29.489 29.700 -0.013 0.000 0.750 274 E HN 0.530 nan 8.360 nan 0.000 0.452 275 S N 0.895 116.598 115.700 0.005 0.000 2.353 275 S HA -0.205 4.263 4.470 -0.003 0.000 0.222 275 S C 1.535 176.145 174.600 0.017 0.000 1.035 275 S CA 1.719 59.927 58.200 0.013 0.000 1.025 275 S CB -0.340 62.871 63.200 0.019 0.000 0.902 275 S HN 0.148 nan 8.310 nan 0.000 0.440 276 D N 0.689 121.097 120.400 0.014 0.000 2.158 276 D HA -0.076 4.562 4.640 -0.003 0.000 0.197 276 D C 2.044 178.352 176.300 0.015 0.000 0.995 276 D CA 1.539 55.550 54.000 0.019 0.000 0.846 276 D CB -1.059 39.738 40.800 -0.004 0.000 0.941 276 D HN 0.423 nan 8.370 nan 0.000 0.456 277 T N 0.632 115.181 114.554 -0.007 0.000 2.737 277 T HA -0.160 4.188 4.350 -0.003 0.000 0.269 277 T C 1.989 176.700 174.700 0.018 0.000 1.040 277 T CA 1.052 63.147 62.100 -0.007 0.000 1.142 277 T CB 0.016 68.870 68.868 -0.024 0.000 0.861 277 T HN 0.192 nan 8.240 nan 0.000 0.456 278 R N 0.088 120.601 120.500 0.022 0.000 2.062 278 R HA -0.014 4.324 4.340 -0.003 0.000 0.231 278 R C 2.573 178.907 176.300 0.056 0.000 1.136 278 R CA 1.079 57.197 56.100 0.029 0.000 0.948 278 R CB -0.641 29.667 30.300 0.014 0.000 0.845 278 R HN 0.239 nan 8.270 nan 0.000 0.430 279 V N 1.753 121.711 119.914 0.072 0.000 2.295 279 V HA -0.233 3.885 4.120 -0.003 0.000 0.246 279 V C 2.389 178.618 176.094 0.225 0.000 1.049 279 V CA 1.633 64.011 62.300 0.131 0.000 1.024 279 V CB -0.504 31.417 31.823 0.164 0.000 0.648 279 V HN 0.299 nan 8.190 nan 0.000 0.447 280 L N 0.269 121.599 121.223 0.179 0.000 2.043 280 L HA -0.236 4.102 4.340 -0.003 0.000 0.212 280 L C 2.748 179.701 176.870 0.137 0.000 1.075 280 L CA 1.748 56.690 54.840 0.170 0.000 0.752 280 L CB -0.869 41.236 42.059 0.077 0.000 0.891 280 L HN 0.398 nan 8.230 nan 0.000 0.432 281 A N -0.778 122.097 122.820 0.092 0.000 1.972 281 A HA -0.284 4.034 4.320 -0.003 0.000 0.219 281 A C 2.160 179.783 177.584 0.065 0.000 1.169 281 A CA 1.658 53.734 52.037 0.065 0.000 0.635 281 A CB -0.798 18.229 19.000 0.045 0.000 0.810 281 A HN 0.519 nan 8.150 nan 0.000 0.446 282 Y N -0.863 119.396 120.300 -0.070 0.000 2.133 282 Y HA -0.226 4.324 4.550 0.000 0.000 0.287 282 Y C 2.137 177.933 175.900 -0.173 0.000 1.134 282 Y CA 1.866 59.860 58.100 -0.177 0.000 1.133 282 Y CB -0.622 37.640 38.460 -0.329 0.000 0.987 282 Y HN 0.336 nan 8.280 nan 0.000 0.502 283 Y N 0.102 120.306 120.300 -0.160 0.000 2.133 283 Y HA -0.187 4.361 4.550 -0.003 0.000 0.287 283 Y C 2.487 178.299 175.900 -0.147 0.000 1.134 283 Y CA 1.763 59.717 58.100 -0.245 0.000 1.133 283 Y CB -0.893 37.544 38.460 -0.038 0.000 0.987 283 Y HN 0.090 nan 8.280 nan 0.000 0.502 284 L N -0.932 120.382 121.223 0.151 0.000 2.079 284 L HA -0.182 4.157 4.340 -0.003 0.000 0.210 284 L C 2.594 179.520 176.870 0.093 0.000 1.081 284 L CA 1.351 56.307 54.840 0.194 0.000 0.752 284 L CB -1.100 41.048 42.059 0.149 0.000 0.896 284 L HN 0.342 nan 8.230 nan 0.000 0.433 285 G N -0.483 108.312 108.800 -0.008 0.000 2.394 285 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.214 285 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.214 285 G C 1.726 176.566 174.900 -0.099 0.000 1.176 285 G CA 0.107 45.184 45.100 -0.039 0.000 0.786 285 G HN 0.129 nan 8.290 nan 0.000 0.533 286 R N 0.485 120.858 120.500 -0.213 0.000 2.115 286 R HA 0.094 4.432 4.340 -0.003 0.000 0.226 286 R C 2.380 178.541 176.300 -0.233 0.000 1.100 286 R CA 0.927 56.879 56.100 -0.247 0.000 0.980 286 R CB -0.362 29.688 30.300 -0.418 0.000 0.875 286 R HN 0.348 nan 8.270 nan 0.000 0.445 287 K N -0.848 119.380 120.400 -0.287 0.000 2.099 287 K HA 0.004 4.322 4.320 -0.003 0.000 0.203 287 K C 0.882 177.117 176.600 -0.609 0.000 1.047 287 K CA 1.002 56.970 56.287 -0.531 0.000 0.963 287 K CB 0.225 32.257 32.500 -0.781 0.000 0.759 287 K HN 0.147 nan 8.250 nan 0.000 0.451 288 Y N -0.422 119.851 120.300 -0.044 0.000 2.557 288 Y HA 0.226 4.774 4.550 -0.003 0.000 0.247 288 Y C -0.021 175.864 175.900 -0.024 0.000 1.164 288 Y CA -0.784 57.298 58.100 -0.031 0.000 1.218 288 Y CB 0.196 38.640 38.460 -0.027 0.000 1.210 288 Y HN 0.055 nan 8.280 nan 0.000 0.529 289 N N 1.331 120.068 118.700 0.063 0.000 2.721 289 N HA -0.230 4.508 4.740 -0.003 0.000 0.249 289 N C -1.024 174.520 175.510 0.056 0.000 1.072 289 N CA 0.438 53.510 53.050 0.038 0.000 0.710 289 N CB -1.210 37.292 38.487 0.025 0.000 0.993 289 N HN 0.473 nan 8.380 nan 0.000 0.547 290 I N 0.830 121.452 120.570 0.086 0.000 2.354 290 I HA 0.287 4.455 4.170 -0.003 0.000 0.292 290 I C 0.947 177.086 176.117 0.035 0.000 0.989 290 I CA -0.710 60.628 61.300 0.063 0.000 1.188 290 I CB 1.218 39.265 38.000 0.079 0.000 1.342 290 I HN 0.059 nan 8.210 nan 0.000 0.457 291 R N 5.806 126.311 120.500 0.009 0.000 2.543 291 R HA 0.735 5.073 4.340 -0.003 0.000 0.268 291 R C -0.697 175.600 176.300 -0.006 0.000 1.067 291 R CA -0.705 55.393 56.100 -0.004 0.000 1.142 291 R CB 1.598 31.881 30.300 -0.028 0.000 1.110 291 R HN 0.541 nan 8.270 nan 0.000 0.549 292 I N 0.745 121.311 120.570 -0.008 0.000 2.685 292 I HA 0.273 4.441 4.170 -0.003 0.000 0.289 292 I C -1.733 174.374 176.117 -0.016 0.000 1.292 292 I CA -0.425 60.868 61.300 -0.012 0.000 1.050 292 I CB 1.594 39.592 38.000 -0.003 0.000 1.301 292 I HN 0.646 nan 8.210 nan 0.000 0.425 293 N N 3.709 122.394 118.700 -0.025 0.000 2.455 293 N HA 0.493 5.231 4.740 -0.003 0.000 0.278 293 N C -1.468 174.021 175.510 -0.036 0.000 1.291 293 N CA -0.515 52.520 53.050 -0.025 0.000 0.780 293 N CB 2.588 41.063 38.487 -0.021 0.000 1.520 293 N HN 0.498 nan 8.380 nan 0.000 0.486 294 T N 0.302 114.830 114.554 -0.043 0.000 2.893 294 T HA 0.652 5.000 4.350 -0.003 0.000 0.291 294 T C -0.942 173.705 174.700 -0.088 0.000 1.028 294 T CA -0.513 61.549 62.100 -0.064 0.000 0.995 294 T CB 0.762 69.588 68.868 -0.070 0.000 1.051 294 T HN 0.283 nan 8.240 nan 0.000 0.470 295 I N 3.027 123.530 120.570 -0.111 0.000 2.378 295 I HA 0.346 4.515 4.170 -0.003 0.000 0.291 295 I C 0.223 176.209 176.117 -0.219 0.000 0.992 295 I CA -0.665 60.543 61.300 -0.154 0.000 1.154 295 I CB 1.970 39.884 38.000 -0.142 0.000 1.315 295 I HN 0.500 nan 8.210 nan 0.000 0.448 296 S N 5.845 121.332 115.700 -0.355 0.000 2.409 296 S HA 0.616 5.084 4.470 -0.003 0.000 0.308 296 S C -0.033 174.414 174.600 -0.256 0.000 1.080 296 S CA -0.563 57.376 58.200 -0.435 0.000 1.081 296 S CB 0.091 62.672 63.200 -1.032 0.000 1.009 296 S HN 0.636 nan 8.310 nan 0.000 0.502 297 A N 4.056 126.808 122.820 -0.114 0.000 2.293 297 A HA 0.793 5.112 4.320 -0.003 0.000 0.302 297 A C 0.880 178.551 177.584 0.145 0.000 1.119 297 A CA -0.321 51.679 52.037 -0.062 0.000 0.823 297 A CB 0.422 19.239 19.000 -0.306 0.000 1.097 297 A HN 0.867 nan 8.150 nan 0.000 0.491 298 G N 0.330 109.232 108.800 0.170 0.000 2.611 298 G HA2 0.481 4.439 3.960 -0.003 0.000 0.273 298 G HA3 0.481 4.439 3.960 -0.003 0.000 0.273 298 G C -2.605 172.432 174.900 0.228 0.000 1.305 298 G CA -1.001 44.234 45.100 0.225 0.000 1.010 298 G HN 0.559 nan 8.290 nan 0.000 0.509 299 P HA 0.354 nan 4.420 nan 0.000 0.271 299 P C -0.745 176.594 177.300 0.066 0.000 1.216 299 P CA -0.194 62.948 63.100 0.070 0.000 0.771 299 P CB 1.182 32.890 31.700 0.013 0.000 0.864 300 L N 2.425 123.645 121.223 -0.004 0.000 2.422 300 L HA 0.498 4.836 4.340 -0.003 0.000 0.264 300 L C 0.407 177.208 176.870 -0.115 0.000 0.984 300 L CA -0.829 53.940 54.840 -0.118 0.000 0.819 300 L CB 2.273 44.074 42.059 -0.430 0.000 1.330 300 L HN 0.021 nan 8.230 nan 0.000 0.410 301 K N 2.000 122.342 120.400 -0.098 0.000 2.790 301 K HA 0.220 4.538 4.320 -0.003 0.000 0.229 301 K C 0.133 176.687 176.600 -0.078 0.000 1.040 301 K CA 0.303 56.553 56.287 -0.062 0.000 1.211 301 K CB -0.731 31.745 32.500 -0.041 0.000 1.002 301 K HN 0.739 nan 8.250 nan 0.000 0.479 302 S N -0.901 114.727 115.700 -0.120 0.000 2.572 302 S HA -0.068 4.401 4.470 -0.003 0.000 0.262 302 S C 1.345 175.907 174.600 -0.063 0.000 1.375 302 S CA -0.351 57.779 58.200 -0.117 0.000 0.996 302 S CB 0.852 63.960 63.200 -0.153 0.000 0.892 302 S HN 0.540 nan 8.310 nan 0.000 0.562 303 R N 0.830 121.297 120.500 -0.055 0.000 2.082 303 R HA -0.158 4.180 4.340 -0.003 0.000 0.234 303 R C 2.528 178.816 176.300 -0.019 0.000 1.136 303 R CA 1.759 57.843 56.100 -0.028 0.000 0.935 303 R CB -1.324 28.966 30.300 -0.018 0.000 0.842 303 R HN 0.863 nan 8.270 nan 0.000 0.430 304 A N 0.762 123.565 122.820 -0.029 0.000 1.940 304 A HA -0.146 4.173 4.320 -0.003 0.000 0.219 304 A C 2.377 179.951 177.584 -0.016 0.000 1.176 304 A CA 1.926 53.944 52.037 -0.032 0.000 0.631 304 A CB -0.790 18.178 19.000 -0.053 0.000 0.814 304 A HN 0.608 nan 8.150 nan 0.000 0.446 305 A N -1.488 121.329 122.820 -0.005 0.000 1.972 305 A HA -0.094 4.225 4.320 -0.003 0.000 0.219 305 A C 2.228 179.847 177.584 0.058 0.000 1.169 305 A CA 2.195 54.253 52.037 0.036 0.000 0.635 305 A CB -1.105 17.909 19.000 0.024 0.000 0.810 305 A HN 0.410 nan 8.150 nan 0.000 0.446 306 T N -0.168 114.403 114.554 0.028 0.000 2.995 306 T HA 0.219 4.568 4.350 -0.003 0.000 0.269 306 T C 0.951 175.674 174.700 0.039 0.000 1.091 306 T CA 0.932 63.053 62.100 0.035 0.000 1.128 306 T CB -0.295 68.582 68.868 0.015 0.000 0.891 306 T HN 0.495 nan 8.240 nan 0.000 0.492 307 A N 1.892 124.726 122.820 0.024 0.000 2.650 307 A HA 0.640 4.958 4.320 -0.003 0.000 0.320 307 A C -0.052 177.537 177.584 0.009 0.000 1.466 307 A CA -0.445 51.601 52.037 0.015 0.000 1.099 307 A CB -0.417 18.583 19.000 0.000 0.000 1.136 307 A HN 0.464 nan 8.150 nan 0.000 0.532 332 F N 1.379 121.376 119.950 0.078 0.000 2.065 332 F HA -0.110 4.415 4.527 -0.003 0.000 0.298 332 F C 1.607 177.511 175.800 0.173 0.000 1.112 332 F CA 2.242 60.323 58.000 0.135 0.000 1.212 332 F CB -0.035 39.029 39.000 0.106 0.000 0.975 332 F HN 0.532 nan 8.300 nan 0.000 0.476 333 I N 0.679 121.341 120.570 0.152 0.000 2.439 333 I HA -0.238 3.930 4.170 -0.003 0.000 0.251 333 I C 1.954 178.052 176.117 -0.031 0.000 1.139 333 I CA 1.450 62.759 61.300 0.016 0.000 1.438 333 I CB -0.845 37.211 38.000 0.094 0.000 1.085 333 I HN 0.136 nan 8.210 nan 0.000 0.427 334 D N -0.579 119.838 120.400 0.027 0.000 2.104 334 D HA -0.277 4.361 4.640 -0.003 0.000 0.194 334 D C 2.021 178.342 176.300 0.035 0.000 0.994 334 D CA 1.600 55.618 54.000 0.030 0.000 0.830 334 D CB -0.434 40.399 40.800 0.054 0.000 0.959 334 D HN 0.464 nan 8.370 nan 0.000 0.452 335 Y N 1.646 121.896 120.300 -0.082 0.000 2.128 335 Y HA -0.209 4.340 4.550 -0.003 0.000 0.284 335 Y C 2.193 178.038 175.900 -0.093 0.000 1.154 335 Y CA 1.945 59.995 58.100 -0.083 0.000 1.149 335 Y CB -0.497 37.892 38.460 -0.118 0.000 0.976 335 Y HN -0.059 nan 8.280 nan 0.000 0.505 336 A N 0.439 123.002 122.820 -0.430 0.000 1.930 336 A HA -0.117 4.202 4.320 -0.003 0.000 0.217 336 A C 2.340 179.813 177.584 -0.186 0.000 1.175 336 A CA 1.786 53.544 52.037 -0.464 0.000 0.627 336 A CB -1.103 17.626 19.000 -0.452 0.000 0.815 336 A HN 0.598 nan 8.150 nan 0.000 0.443 337 I N -0.224 120.277 120.570 -0.116 0.000 2.252 337 I HA -0.224 3.945 4.170 -0.003 0.000 0.245 337 I C 1.844 177.933 176.117 -0.046 0.000 1.102 337 I CA 1.390 62.660 61.300 -0.049 0.000 1.385 337 I CB -0.352 37.629 38.000 -0.032 0.000 1.064 337 I HN 0.230 nan 8.210 nan 0.000 0.414 338 D N -0.010 120.356 120.400 -0.057 0.000 2.117 338 D HA -0.234 4.405 4.640 -0.003 0.000 0.197 338 D C 1.916 178.176 176.300 -0.066 0.000 0.987 338 D CA 1.359 55.328 54.000 -0.052 0.000 0.829 338 D CB -0.337 40.455 40.800 -0.014 0.000 0.961 338 D HN 0.331 nan 8.370 nan 0.000 0.460 339 Y N 1.089 121.268 120.300 -0.200 0.000 2.145 339 Y HA -0.218 4.330 4.550 -0.003 0.000 0.286 339 Y C 2.642 178.527 175.900 -0.024 0.000 1.145 339 Y CA 1.883 59.919 58.100 -0.107 0.000 1.148 339 Y CB -0.423 37.861 38.460 -0.292 0.000 0.981 339 Y HN -0.126 nan 8.280 nan 0.000 0.507 340 S N -0.123 115.652 115.700 0.124 0.000 2.359 340 S HA -0.252 4.216 4.470 -0.003 0.000 0.224 340 S C 1.872 176.449 174.600 -0.038 0.000 1.035 340 S CA 1.915 60.158 58.200 0.073 0.000 1.018 340 S CB -0.400 62.851 63.200 0.085 0.000 0.876 340 S HN 0.667 nan 8.310 nan 0.000 0.448 341 E N 0.208 120.365 120.200 -0.072 0.000 2.204 341 E HA -0.132 4.217 4.350 -0.003 0.000 0.194 341 E C 2.063 178.545 176.600 -0.197 0.000 0.989 341 E CA 0.990 57.329 56.400 -0.101 0.000 0.824 341 E CB -0.034 29.619 29.700 -0.078 0.000 0.756 341 E HN 0.517 nan 8.360 nan 0.000 0.477 342 K N -0.342 119.852 120.400 -0.344 0.000 2.167 342 K HA -0.090 4.228 4.320 -0.003 0.000 0.203 342 K C 0.868 177.032 176.600 -0.728 0.000 1.052 342 K CA 1.059 56.967 56.287 -0.633 0.000 0.956 342 K CB 0.215 32.136 32.500 -0.965 0.000 0.735 342 K HN 0.088 nan 8.250 nan 0.000 0.451 343 Y N -0.374 119.756 120.300 -0.283 0.000 2.426 343 Y HA 0.436 4.984 4.550 -0.002 0.000 0.249 343 Y C 0.504 176.314 175.900 -0.151 0.000 1.103 343 Y CA -0.458 57.476 58.100 -0.277 0.000 1.256 343 Y CB 0.211 38.351 38.460 -0.532 0.000 1.208 343 Y HN 0.002 nan 8.280 nan 0.000 0.519 344 A N 1.680 124.506 122.820 0.010 0.000 2.466 344 A HA 0.151 4.469 4.320 -0.003 0.000 0.238 344 A C -1.380 176.213 177.584 0.015 0.000 1.074 344 A CA -0.776 51.279 52.037 0.030 0.000 0.774 344 A CB -0.111 18.907 19.000 0.030 0.000 1.015 344 A HN 0.121 nan 8.150 nan 0.000 0.498 345 P HA -0.007 nan 4.420 nan 0.000 0.218 345 P C -0.214 177.087 177.300 0.001 0.000 1.149 345 P CA 1.009 64.116 63.100 0.011 0.000 0.817 345 P CB 0.005 31.712 31.700 0.011 0.000 0.785 346 L N -0.572 120.653 121.223 0.004 0.000 2.309 346 L HA 0.295 4.634 4.340 -0.003 0.000 0.282 346 L C 1.340 178.204 176.870 -0.010 0.000 1.036 346 L CA -0.778 54.061 54.840 -0.001 0.000 0.806 346 L CB 1.426 43.489 42.059 0.007 0.000 1.220 346 L HN -0.341 nan 8.230 nan 0.000 0.429 347 K N 1.248 121.637 120.400 -0.019 0.000 2.400 347 K HA 0.109 4.428 4.320 -0.003 0.000 0.194 347 K C 0.205 176.792 176.600 -0.022 0.000 1.033 347 K CA 0.142 56.410 56.287 -0.031 0.000 1.021 347 K CB -0.007 32.469 32.500 -0.039 0.000 0.808 347 K HN 0.440 nan 8.250 nan 0.000 0.505 348 K N 1.857 122.252 120.400 -0.009 0.000 2.586 348 K HA -0.123 4.196 4.320 -0.003 0.000 0.280 348 K C 0.350 176.951 176.600 0.002 0.000 0.972 348 K CA 0.617 56.904 56.287 -0.001 0.000 1.040 348 K CB 0.255 32.760 32.500 0.009 0.000 0.870 348 K HN -0.077 nan 8.250 nan 0.000 0.497 349 K N 2.655 123.057 120.400 0.003 0.000 2.322 349 K HA 0.094 4.412 4.320 -0.003 0.000 0.283 349 K C -0.529 176.086 176.600 0.026 0.000 1.042 349 K CA -0.524 55.768 56.287 0.008 0.000 0.958 349 K CB 0.450 32.952 32.500 0.003 0.000 0.984 349 K HN 0.345 nan 8.250 nan 0.000 0.473 350 L N 5.828 127.075 121.223 0.040 0.000 2.367 350 L HA 0.233 4.571 4.340 -0.003 0.000 0.275 350 L C -1.098 175.818 176.870 0.077 0.000 1.129 350 L CA 0.263 55.145 54.840 0.069 0.000 0.839 350 L CB 0.418 42.537 42.059 0.100 0.000 1.133 350 L HN 0.554 nan 8.230 nan 0.000 0.453 351 L N 4.373 125.651 121.223 0.091 0.000 2.322 351 L HA 0.335 4.673 4.340 -0.003 0.000 0.279 351 L C 1.524 178.491 176.870 0.161 0.000 1.036 351 L CA -0.279 54.616 54.840 0.092 0.000 0.807 351 L CB 1.694 43.797 42.059 0.073 0.000 1.226 351 L HN 0.827 nan 8.230 nan 0.000 0.433 352 S N 0.796 116.571 115.700 0.126 0.000 2.407 352 S HA -0.216 4.253 4.470 -0.003 0.000 0.235 352 S C 1.656 176.405 174.600 0.249 0.000 1.036 352 S CA 2.396 60.711 58.200 0.192 0.000 1.013 352 S CB -0.182 63.062 63.200 0.072 0.000 0.820 352 S HN 0.913 nan 8.310 nan 0.000 0.476 353 T N -1.819 112.827 114.554 0.154 0.000 3.081 353 T HA 0.113 4.462 4.350 -0.003 0.000 0.255 353 T C 1.250 176.004 174.700 0.090 0.000 1.113 353 T CA 0.611 62.777 62.100 0.110 0.000 1.082 353 T CB -0.238 68.677 68.868 0.079 0.000 0.939 353 T HN 0.278 nan 8.240 nan 0.000 0.506 354 D N 1.548 122.009 120.400 0.101 0.000 2.117 354 D HA -0.034 4.605 4.640 -0.003 0.000 0.198 354 D C 2.255 178.587 176.300 0.054 0.000 0.982 354 D CA 0.760 54.803 54.000 0.071 0.000 0.828 354 D CB -0.214 40.631 40.800 0.075 0.000 0.967 354 D HN 0.275 nan 8.370 nan 0.000 0.464 355 V N 1.306 121.258 119.914 0.064 0.000 2.270 355 V HA -0.158 3.961 4.120 -0.003 0.000 0.245 355 V C 2.636 178.726 176.094 -0.006 0.000 1.043 355 V CA 2.038 64.311 62.300 -0.045 0.000 1.014 355 V CB -1.053 30.587 31.823 -0.304 0.000 0.645 355 V HN 0.227 nan 8.190 nan 0.000 0.447 356 G N 0.143 108.977 108.800 0.055 0.000 2.547 356 G HA2 -0.376 3.582 3.960 -0.003 0.000 0.221 356 G HA3 -0.376 3.582 3.960 -0.003 0.000 0.221 356 G C 1.884 176.806 174.900 0.035 0.000 1.140 356 G CA 1.791 46.919 45.100 0.047 0.000 0.760 356 G HN 0.660 nan 8.290 nan 0.000 0.583 357 S N -0.299 115.426 115.700 0.041 0.000 2.414 357 S HA 0.010 4.478 4.470 -0.003 0.000 0.227 357 S C 2.299 176.942 174.600 0.071 0.000 1.022 357 S CA 1.263 59.490 58.200 0.045 0.000 0.958 357 S CB -0.186 63.033 63.200 0.031 0.000 0.797 357 S HN 0.123 nan 8.310 nan 0.000 0.493 358 V N 2.590 122.540 119.914 0.060 0.000 2.358 358 V HA -0.045 4.074 4.120 -0.003 0.000 0.246 358 V C 3.190 179.367 176.094 0.138 0.000 1.047 358 V CA 1.475 63.839 62.300 0.106 0.000 1.035 358 V CB -1.610 30.248 31.823 0.058 0.000 0.658 358 V HN 0.663 nan 8.190 nan 0.000 0.452 359 A N -0.022 122.833 122.820 0.058 0.000 1.859 359 A HA -0.307 4.011 4.320 -0.003 0.000 0.217 359 A C 2.590 180.198 177.584 0.039 0.000 1.198 359 A CA 2.609 54.662 52.037 0.027 0.000 0.629 359 A CB -1.176 17.822 19.000 -0.004 0.000 0.830 359 A HN 0.500 nan 8.150 nan 0.000 0.446 360 S N -1.397 114.333 115.700 0.050 0.000 2.372 360 S HA -0.246 4.223 4.470 -0.003 0.000 0.227 360 S C 1.800 176.444 174.600 0.074 0.000 1.044 360 S CA 2.063 60.290 58.200 0.044 0.000 1.050 360 S CB -0.632 62.596 63.200 0.047 0.000 0.901 360 S HN 0.658 nan 8.310 nan 0.000 0.447 361 F N 2.005 121.946 119.950 -0.014 0.000 2.069 361 F HA -0.063 4.463 4.527 -0.003 0.000 0.298 361 F C 1.878 177.672 175.800 -0.009 0.000 1.113 361 F CA 1.803 59.797 58.000 -0.009 0.000 1.214 361 F CB -0.646 38.350 39.000 -0.007 0.000 0.978 361 F HN 0.229 nan 8.300 nan 0.000 0.474 362 L N -0.064 121.056 121.223 -0.170 0.000 2.131 362 L HA -0.202 4.136 4.340 -0.003 0.000 0.210 362 L C 2.096 178.831 176.870 -0.223 0.000 1.092 362 L CA 0.974 55.651 54.840 -0.272 0.000 0.759 362 L CB -0.635 41.379 42.059 -0.075 0.000 0.903 362 L HN 0.223 nan 8.230 nan 0.000 0.435 363 L N -0.761 120.380 121.223 -0.137 0.000 2.627 363 L HA 0.052 4.391 4.340 -0.003 0.000 0.233 363 L C 1.051 177.857 176.870 -0.107 0.000 1.144 363 L CA -0.242 54.538 54.840 -0.100 0.000 0.892 363 L CB -0.315 41.708 42.059 -0.060 0.000 1.039 363 L HN 0.228 nan 8.230 nan 0.000 0.442 364 S N -1.643 113.958 115.700 -0.166 0.000 2.578 364 S HA 0.318 4.786 4.470 -0.003 0.000 0.301 364 S C 0.708 175.208 174.600 -0.168 0.000 1.091 364 S CA -0.909 57.213 58.200 -0.129 0.000 1.032 364 S CB 1.642 64.796 63.200 -0.077 0.000 1.064 364 S HN 0.096 nan 8.310 nan 0.000 0.508 365 K N 0.722 121.066 120.400 -0.093 0.000 2.519 365 K HA -0.060 4.258 4.320 -0.003 0.000 0.196 365 K C 0.825 177.376 176.600 -0.080 0.000 1.041 365 K CA 0.967 57.208 56.287 -0.076 0.000 0.954 365 K CB -0.166 32.315 32.500 -0.033 0.000 0.774 365 K HN 0.590 nan 8.250 nan 0.000 0.480 366 E N 0.529 120.671 120.200 -0.096 0.000 2.418 366 E HA -0.063 4.285 4.350 -0.003 0.000 0.197 366 E C 0.687 177.211 176.600 -0.127 0.000 1.026 366 E CA 0.707 57.099 56.400 -0.014 0.000 0.862 366 E CB 0.293 30.099 29.700 0.177 0.000 0.799 366 E HN 0.246 nan 8.360 nan 0.000 0.518 367 S N -1.118 114.327 115.700 -0.425 0.000 2.661 367 S HA 0.116 4.584 4.470 -0.003 0.000 0.245 367 S C 0.959 175.434 174.600 -0.208 0.000 1.117 367 S CA -0.099 57.837 58.200 -0.440 0.000 1.091 367 S CB 0.206 62.814 63.200 -0.986 0.000 0.887 367 S HN 0.080 nan 8.310 nan 0.000 0.491 368 S N 0.184 115.814 115.700 -0.116 0.000 2.607 368 S HA 0.358 4.826 4.470 -0.003 0.000 0.224 368 S C 1.250 175.827 174.600 -0.038 0.000 0.969 368 S CA 0.146 58.303 58.200 -0.072 0.000 0.927 368 S CB -0.019 63.153 63.200 -0.047 0.000 0.772 368 S HN 0.813 nan 8.310 nan 0.000 0.533 369 A N 0.417 123.220 122.820 -0.027 0.000 2.469 369 A HA 0.603 4.922 4.320 -0.003 0.000 0.245 369 A C 0.282 177.866 177.584 0.000 0.000 1.221 369 A CA -0.202 51.832 52.037 -0.005 0.000 0.946 369 A CB 0.504 19.511 19.000 0.011 0.000 1.049 369 A HN 0.366 nan 8.150 nan 0.000 0.529 370 V N 0.760 120.666 119.914 -0.014 0.000 2.370 370 V HA 0.630 4.748 4.120 -0.003 0.000 0.279 370 V C 0.040 176.125 176.094 -0.015 0.000 1.029 370 V CA 0.044 62.343 62.300 -0.002 0.000 0.870 370 V CB 0.949 32.777 31.823 0.010 0.000 0.984 370 V HN 0.307 nan 8.190 nan 0.000 0.451 371 T N 2.766 117.321 114.554 0.001 0.000 2.885 371 T HA 0.589 4.937 4.350 -0.003 0.000 0.322 371 T C 0.546 175.253 174.700 0.011 0.000 1.387 371 T CA 0.707 62.807 62.100 0.001 0.000 1.041 371 T CB 1.465 70.334 68.868 0.002 0.000 1.287 371 T HN 1.516 nan 8.240 nan 0.000 0.491 372 G N 2.352 111.159 108.800 0.011 0.000 2.159 372 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.256 372 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.256 372 G C -0.007 174.901 174.900 0.012 0.000 0.977 372 G CA 0.312 45.422 45.100 0.015 0.000 0.652 372 G HN 0.744 nan 8.290 nan 0.000 0.531 373 Q N 0.192 119.999 119.800 0.011 0.000 2.205 373 Q HA 0.618 4.957 4.340 -0.003 0.000 0.249 373 Q C -0.221 175.782 176.000 0.005 0.000 0.948 373 Q CA -0.042 55.773 55.803 0.019 0.000 0.895 373 Q CB 1.386 30.143 28.738 0.033 0.000 1.249 373 Q HN 0.181 nan 8.270 nan 0.000 0.458 374 T N 2.250 116.813 114.554 0.015 0.000 2.772 374 T HA 0.481 4.829 4.350 -0.003 0.000 0.288 374 T C -0.104 174.595 174.700 -0.001 0.000 0.994 374 T CA -0.455 61.626 62.100 -0.033 0.000 0.951 374 T CB 0.379 69.229 68.868 -0.031 0.000 0.933 374 T HN 0.235 nan 8.240 nan 0.000 0.447 375 I N 3.815 124.348 120.570 -0.062 0.000 2.362 375 I HA 0.297 4.465 4.170 -0.003 0.000 0.289 375 I C -0.454 175.619 176.117 -0.072 0.000 0.994 375 I CA -1.091 60.218 61.300 0.016 0.000 1.158 375 I CB 1.047 39.068 38.000 0.035 0.000 1.315 375 I HN 0.655 nan 8.210 nan 0.000 0.451 376 Y N 5.188 125.486 120.300 -0.003 0.000 2.486 376 Y HA 0.268 4.816 4.550 -0.003 0.000 0.348 376 Y C 0.527 176.425 175.900 -0.002 0.000 1.000 376 Y CA -0.297 57.800 58.100 -0.006 0.000 1.253 376 Y CB 0.987 39.442 38.460 -0.007 0.000 1.140 376 Y HN 0.228 nan 8.280 nan 0.000 0.526 377 V N 4.209 124.158 119.914 0.059 0.000 2.266 377 V HA 0.201 4.320 4.120 -0.003 0.000 0.266 377 V C -0.579 175.554 176.094 0.066 0.000 1.036 377 V CA -0.557 61.768 62.300 0.043 0.000 0.828 377 V CB 0.437 32.250 31.823 -0.017 0.000 1.081 377 V HN 0.875 nan 8.190 nan 0.000 0.449 378 D N 1.430 121.895 120.400 0.109 0.000 2.881 378 D HA 0.061 4.700 4.640 -0.003 0.000 0.325 378 D C 0.447 176.810 176.300 0.105 0.000 1.621 378 D CA -0.506 53.571 54.000 0.128 0.000 0.785 378 D CB -0.403 40.507 40.800 0.184 0.000 1.233 378 D HN 0.215 nan 8.370 nan 0.000 0.447 379 N N 0.854 119.600 118.700 0.078 0.000 2.678 379 N HA -0.193 4.545 4.740 -0.003 0.000 0.250 379 N C 1.261 176.800 175.510 0.048 0.000 1.136 379 N CA 1.845 54.928 53.050 0.054 0.000 0.757 379 N CB -1.356 37.158 38.487 0.045 0.000 1.135 379 N HN 0.860 nan 8.380 nan 0.000 0.565 380 G N -0.982 107.854 108.800 0.060 0.000 2.157 380 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.248 380 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.248 380 G C 0.834 175.753 174.900 0.033 0.000 0.979 380 G CA 0.564 45.686 45.100 0.037 0.000 0.650 380 G HN 0.441 nan 8.290 nan 0.000 0.529 381 L N 2.283 123.545 121.223 0.064 0.000 2.079 381 L HA -0.086 4.253 4.340 -0.003 0.000 0.210 381 L C 2.706 179.601 176.870 0.041 0.000 1.081 381 L CA 3.019 57.904 54.840 0.076 0.000 0.752 381 L CB -0.592 41.540 42.059 0.122 0.000 0.896 381 L HN 0.619 nan 8.230 nan 0.000 0.433 382 N N 1.108 119.812 118.700 0.005 0.000 2.184 382 N HA -0.282 4.457 4.740 -0.003 0.000 0.190 382 N C 1.819 177.248 175.510 -0.135 0.000 1.011 382 N CA 2.344 55.326 53.050 -0.114 0.000 0.867 382 N CB -1.022 37.224 38.487 -0.402 0.000 0.993 382 N HN 0.766 nan 8.380 nan 0.000 0.433 383 I N -3.136 117.377 120.570 -0.095 0.000 3.111 383 I HA 0.102 4.271 4.170 -0.003 0.000 0.272 383 I C 0.296 176.406 176.117 -0.011 0.000 1.268 383 I CA -0.010 61.248 61.300 -0.071 0.000 1.467 383 I CB -0.086 37.882 38.000 -0.053 0.000 1.087 383 I HN -0.138 nan 8.210 nan 0.000 0.467 384 M N 0.604 120.212 119.600 0.013 0.000 2.211 384 M HA 0.144 4.622 4.480 -0.003 0.000 0.356 384 M C 0.616 176.966 176.300 0.083 0.000 1.216 384 M CA -0.318 55.018 55.300 0.059 0.000 1.134 384 M CB 0.742 33.380 32.600 0.063 0.000 1.564 384 M HN 0.162 nan 8.290 nan 0.000 0.463 385 F N 1.526 121.462 119.950 -0.024 0.000 2.186 385 F HA 0.139 4.664 4.527 -0.004 0.000 0.299 385 F C 1.072 176.860 175.800 -0.021 0.000 1.090 385 F CA 1.727 59.712 58.000 -0.024 0.000 1.307 385 F CB 0.429 39.414 39.000 -0.025 0.000 1.019 385 F HN 0.630 nan 8.300 nan 0.000 0.489 386 G N -1.437 107.490 108.800 0.212 0.000 2.427 386 G HA2 0.329 4.287 3.960 -0.003 0.000 0.306 386 G HA3 0.329 4.287 3.960 -0.003 0.000 0.306 386 G C -2.951 171.903 174.900 -0.076 0.000 1.280 386 G CA -0.946 44.206 45.100 0.086 0.000 0.837 386 G HN -0.197 nan 8.290 nan 0.000 0.482 387 P HA 0.172 nan 4.420 nan 0.000 0.265 387 P C -0.138 176.987 177.300 -0.293 0.000 1.193 387 P CA 0.064 62.634 63.100 -0.882 0.000 0.765 387 P CB 0.609 31.770 31.700 -0.900 0.000 0.823 388 D N 1.005 121.369 120.400 -0.061 0.000 2.325 388 D HA -0.031 4.608 4.640 -0.003 0.000 0.225 388 D C -0.258 176.099 176.300 0.094 0.000 1.096 388 D CA -0.097 53.942 54.000 0.065 0.000 0.844 388 D CB -0.244 40.617 40.800 0.102 0.000 0.925 388 D HN 0.320 nan 8.370 nan 0.000 0.513 389 D N 0.000 120.476 120.400 0.126 0.000 6.856 389 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 389 D CA 0.000 54.060 54.000 0.101 0.000 0.868 389 D CB 0.000 40.888 40.800 0.146 0.000 0.688 389 D HN 0.000 nan 8.370 nan 0.000 0.683