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 1gle_1_F DATA FIRST_RESID 1 DATA SEQUENCE GLFDKLKSLV SXXXXXXXTI EIIAPLSGEI VNIEDVPDVV FAEKIVGDGI DATA SEQUENCE AIKPTGNKMV APVDGTIGKI FETNHAFSIE SDSGVELFVH FGIDTVELKG DATA SEQUENCE EGFKRIAEEG QRVKVGDTVI EFDLPLLEEK AKSTLTPVVI SNMDEIKELI DATA SEQUENCE KLSGSVTVGE TPVIRIKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.588 174.900 -0.520 0.000 0.946 1 G CA 0.000 44.939 45.100 -0.268 0.000 0.502 2 L N 0.962 121.928 121.223 -0.429 0.000 2.322 2 L HA 0.867 5.208 4.340 0.002 0.000 0.281 2 L C 0.728 177.377 176.870 -0.368 0.000 1.014 2 L CA -0.937 53.616 54.840 -0.479 0.000 0.815 2 L CB -0.028 41.881 42.059 -0.250 0.000 1.247 2 L HN 0.200 nan 8.230 nan 0.000 0.421 3 F N 0.917 120.854 119.950 -0.022 0.000 2.797 3 F HA 0.185 4.713 4.527 0.002 0.000 0.302 3 F C 2.225 178.014 175.800 -0.018 0.000 1.130 3 F CA 0.432 58.421 58.000 -0.018 0.000 1.387 3 F CB -1.351 37.639 39.000 -0.016 0.000 1.107 3 F HN 0.737 nan 8.300 nan 0.000 0.577 4 D N 1.460 121.885 120.400 0.042 0.000 2.220 4 D HA -0.295 4.346 4.640 0.002 0.000 0.198 4 D C 2.195 178.514 176.300 0.031 0.000 1.001 4 D CA 2.433 56.445 54.000 0.021 0.000 0.875 4 D CB -0.568 nan 40.800 nan 0.000 0.921 4 D HN 0.432 nan 8.370 nan 0.000 0.454 5 K N -0.165 120.255 120.400 0.035 0.000 2.062 5 K HA 0.341 4.662 4.320 0.002 0.000 0.205 5 K C 1.592 178.220 176.600 0.046 0.000 1.051 5 K CA 0.793 57.100 56.287 0.032 0.000 0.941 5 K CB -0.846 31.669 32.500 0.026 0.000 0.719 5 K HN 0.626 nan 8.250 nan 0.000 0.440 6 L N 0.948 122.218 121.223 0.079 0.000 2.479 6 L HA 0.325 4.666 4.340 0.002 0.000 0.270 6 L C 1.031 177.928 176.870 0.046 0.000 1.236 6 L CA -0.275 54.605 54.840 0.068 0.000 0.823 6 L CB 0.073 42.186 42.059 0.089 0.000 1.098 6 L HN 0.487 nan 8.230 nan 0.000 0.500 7 K N 1.301 121.715 120.400 0.024 0.000 2.249 7 K HA 0.452 4.773 4.320 0.002 0.000 0.280 7 K C 0.136 176.739 176.600 0.005 0.000 1.033 7 K CA -0.292 56.003 56.287 0.013 0.000 0.946 7 K CB 0.773 33.277 32.500 0.006 0.000 1.005 7 K HN 0.758 nan 8.250 nan 0.000 0.469 8 S N 0.865 116.570 115.700 0.008 0.000 2.722 8 S HA 0.707 5.178 4.470 0.002 0.000 0.292 8 S C -0.142 174.456 174.600 -0.003 0.000 1.135 8 S CA -0.856 57.345 58.200 0.002 0.000 1.003 8 S CB 0.881 64.088 63.200 0.012 0.000 1.067 8 S HN 0.480 nan 8.310 nan 0.000 0.546 9 L N 1.516 122.735 121.223 -0.008 0.000 2.360 9 L HA 0.436 4.777 4.340 0.002 0.000 0.276 9 L C -0.655 176.214 176.870 -0.001 0.000 1.121 9 L CA 0.279 55.114 54.840 -0.008 0.000 0.845 9 L CB 1.000 43.051 42.059 -0.012 0.000 1.143 9 L HN 0.615 nan 8.230 nan 0.000 0.452 10 V N 4.858 124.772 119.914 -0.000 0.000 2.409 10 V HA 0.552 4.673 4.120 0.002 0.000 0.290 10 V C 0.836 176.932 176.094 0.003 0.000 1.017 10 V CA -0.352 61.950 62.300 0.003 0.000 0.841 10 V CB 1.078 32.904 31.823 0.005 0.000 1.003 10 V HN 1.069 nan 8.190 nan 0.000 0.426 20 I N 2.409 122.986 120.570 0.012 0.000 2.493 20 I HA 0.622 4.793 4.170 0.002 0.000 0.298 20 I C 0.004 176.129 176.117 0.013 0.000 0.998 20 I CA -0.899 60.409 61.300 0.014 0.000 1.137 20 I CB 2.069 40.079 38.000 0.016 0.000 1.310 20 I HN 0.586 nan 8.210 nan 0.000 0.445 21 E N 5.021 125.229 120.200 0.015 0.000 2.199 21 E HA 0.556 4.907 4.350 0.002 0.000 0.265 21 E C -1.334 175.276 176.600 0.017 0.000 0.882 21 E CA -0.736 55.672 56.400 0.014 0.000 0.759 21 E CB 2.873 32.581 29.700 0.014 0.000 1.148 21 E HN 0.436 nan 8.360 nan 0.000 0.412 22 I N 4.104 124.683 120.570 0.016 0.000 2.359 22 I HA 0.303 4.474 4.170 0.002 0.000 0.294 22 I C -0.147 175.980 176.117 0.018 0.000 0.987 22 I CA -0.311 61.000 61.300 0.018 0.000 1.225 22 I CB 1.133 39.142 38.000 0.015 0.000 1.366 22 I HN 0.380 nan 8.210 nan 0.000 0.466 23 I N 4.906 125.491 120.570 0.026 0.000 2.499 23 I HA 0.405 4.576 4.170 0.002 0.000 0.296 23 I C 0.647 176.782 176.117 0.031 0.000 0.992 23 I CA -0.554 60.763 61.300 0.028 0.000 1.297 23 I CB 1.345 39.365 38.000 0.034 0.000 1.410 23 I HN 0.645 nan 8.210 nan 0.000 0.507 24 A N 7.503 130.340 122.820 0.029 0.000 2.553 24 A HA 0.192 4.513 4.320 0.002 0.000 0.258 24 A C -1.891 175.728 177.584 0.057 0.000 1.069 24 A CA -0.502 51.555 52.037 0.033 0.000 0.767 24 A CB -0.500 18.518 19.000 0.030 0.000 0.997 24 A HN 0.566 nan 8.150 nan 0.000 0.512 25 P HA 0.244 nan 4.420 nan 0.000 0.275 25 P C -0.089 177.304 177.300 0.155 0.000 1.310 25 P CA 0.234 63.404 63.100 0.118 0.000 0.904 25 P CB 0.006 31.782 31.700 0.126 0.000 1.381 26 L N -3.252 118.049 121.223 0.130 0.000 2.720 26 L HA 0.719 5.060 4.340 0.002 0.000 0.261 26 L C -1.719 175.228 176.870 0.128 0.000 1.046 26 L CA -0.775 54.178 54.840 0.188 0.000 0.886 26 L CB 1.806 44.013 42.059 0.247 0.000 1.493 26 L HN -0.410 nan 8.230 nan 0.000 0.407 27 S N -0.190 115.598 115.700 0.146 0.000 2.600 27 S HA 1.050 5.521 4.470 0.002 0.000 0.300 27 S C -0.047 174.596 174.600 0.072 0.000 1.087 27 S CA -0.045 58.207 58.200 0.086 0.000 0.965 27 S CB 1.569 64.810 63.200 0.069 0.000 1.089 27 S HN 1.434 nan 8.310 nan 0.000 0.496 28 G N 0.690 109.513 108.800 0.039 0.000 2.347 28 G HA2 0.184 4.145 3.960 0.002 0.000 0.224 28 G HA3 0.184 4.145 3.960 0.002 0.000 0.224 28 G C -2.032 172.872 174.900 0.007 0.000 1.318 28 G CA -0.798 44.316 45.100 0.025 0.000 1.016 28 G HN 0.552 nan 8.290 nan 0.000 0.469 29 E N 0.408 120.605 120.200 -0.005 0.000 2.197 29 E HA 0.487 4.838 4.350 0.002 0.000 0.281 29 E C 0.196 176.780 176.600 -0.027 0.000 0.995 29 E CA -0.463 55.929 56.400 -0.013 0.000 0.808 29 E CB 1.820 31.513 29.700 -0.012 0.000 1.093 29 E HN 0.379 nan 8.360 nan 0.000 0.394 30 I N 2.311 122.866 120.570 -0.025 0.000 2.779 30 I HA 0.097 4.268 4.170 0.002 0.000 0.285 30 I C 0.140 176.233 176.117 -0.040 0.000 1.134 30 I CA -0.110 61.168 61.300 -0.035 0.000 1.398 30 I CB 0.814 38.798 38.000 -0.026 0.000 1.404 30 I HN 0.119 nan 8.210 nan 0.000 0.587 31 V N 3.674 123.556 119.914 -0.052 0.000 3.114 31 V HA 0.224 4.345 4.120 0.002 0.000 0.308 31 V C -0.735 175.330 176.094 -0.047 0.000 1.168 31 V CA -1.139 61.132 62.300 -0.050 0.000 1.015 31 V CB 2.287 34.075 31.823 -0.058 0.000 1.050 31 V HN 0.701 nan 8.190 nan 0.000 0.433 32 N N 1.549 120.229 118.700 -0.032 0.000 2.475 32 N HA 0.310 5.051 4.740 0.002 0.000 0.267 32 N C 1.071 176.566 175.510 -0.025 0.000 1.169 32 N CA -0.297 52.739 53.050 -0.022 0.000 0.947 32 N CB 1.108 39.589 38.487 -0.010 0.000 1.061 32 N HN 0.784 nan 8.380 nan 0.000 0.466 33 I N 1.955 122.514 120.570 -0.019 0.000 2.185 33 I HA -0.355 3.816 4.170 0.002 0.000 0.246 33 I C 1.685 177.813 176.117 0.018 0.000 1.088 33 I CA 1.468 62.762 61.300 -0.010 0.000 1.347 33 I CB 0.002 38.015 38.000 0.022 0.000 1.041 33 I HN 0.624 nan 8.210 nan 0.000 0.415 34 E N 0.371 120.583 120.200 0.020 0.000 2.339 34 E HA -0.282 4.069 4.350 0.002 0.000 0.201 34 E C 0.691 177.303 176.600 0.019 0.000 1.015 34 E CA 1.624 58.039 56.400 0.024 0.000 0.841 34 E CB -0.686 29.023 29.700 0.016 0.000 0.754 34 E HN 0.684 nan 8.360 nan 0.000 0.508 35 D N 0.457 120.859 120.400 0.004 0.000 2.363 35 D HA 0.092 4.733 4.640 0.002 0.000 0.214 35 D C -0.145 176.157 176.300 0.004 0.000 1.093 35 D CA -0.131 53.870 54.000 0.002 0.000 0.837 35 D CB 0.508 41.304 40.800 -0.007 0.000 0.948 35 D HN -0.091 nan 8.370 nan 0.000 0.507 36 V N 2.976 122.899 119.914 0.015 0.000 2.521 36 V HA 0.086 4.207 4.120 0.002 0.000 0.286 36 V C -1.478 174.659 176.094 0.072 0.000 1.034 36 V CA -1.041 61.276 62.300 0.028 0.000 1.045 36 V CB 0.969 32.801 31.823 0.015 0.000 0.974 36 V HN 0.074 nan 8.190 nan 0.000 0.480 37 P HA 0.033 nan 4.420 nan 0.000 0.301 37 P C -0.301 177.053 177.300 0.090 0.000 1.560 37 P CA 0.692 63.828 63.100 0.060 0.000 0.784 37 P CB -0.093 31.634 31.700 0.044 0.000 1.715 38 D N -0.809 119.669 120.400 0.130 0.000 2.804 38 D HA 0.015 4.656 4.640 0.002 0.000 0.209 38 D C 1.067 177.432 176.300 0.107 0.000 1.314 38 D CA -0.498 53.575 54.000 0.122 0.000 0.894 38 D CB 1.824 42.727 40.800 0.171 0.000 1.615 38 D HN -0.314 nan 8.370 nan 0.000 0.571 39 V N 2.694 122.625 119.914 0.028 0.000 2.380 39 V HA -0.258 3.863 4.120 0.002 0.000 0.251 39 V C 2.563 178.626 176.094 -0.052 0.000 1.063 39 V CA 2.110 64.410 62.300 -0.001 0.000 1.055 39 V CB -1.187 30.623 31.823 -0.023 0.000 0.657 39 V HN 0.685 nan 8.190 nan 0.000 0.455 40 V N -3.204 116.604 119.914 -0.177 0.000 2.594 40 V HA -0.191 3.930 4.120 0.002 0.000 0.253 40 V C 2.200 178.132 176.094 -0.269 0.000 1.069 40 V CA 1.831 63.954 62.300 -0.294 0.000 1.082 40 V CB -1.050 30.506 31.823 -0.447 0.000 0.680 40 V HN 0.338 nan 8.190 nan 0.000 0.469 41 F N 1.570 121.521 119.950 0.002 0.000 2.148 41 F HA 0.439 4.967 4.527 0.001 0.000 0.285 41 F C 2.750 178.552 175.800 0.003 0.000 1.092 41 F CA 0.816 58.821 58.000 0.008 0.000 1.218 41 F CB -1.394 37.607 39.000 0.003 0.000 1.059 41 F HN 0.161 nan 8.300 nan 0.000 0.490 42 A N -0.071 122.893 122.820 0.239 0.000 1.986 42 A HA -0.198 4.123 4.320 0.002 0.000 0.220 42 A C 1.744 179.373 177.584 0.074 0.000 1.171 42 A CA 1.957 54.067 52.037 0.121 0.000 0.640 42 A CB -0.808 18.245 19.000 0.088 0.000 0.811 42 A HN 0.544 nan 8.150 nan 0.000 0.451 43 E N -0.938 119.293 120.200 0.052 0.000 2.476 43 E HA 0.141 4.492 4.350 0.002 0.000 0.196 43 E C -0.514 176.103 176.600 0.028 0.000 1.029 43 E CA 0.012 56.429 56.400 0.028 0.000 0.896 43 E CB 0.097 29.801 29.700 0.007 0.000 1.012 43 E HN 0.594 nan 8.360 nan 0.000 0.475 44 K N 0.161 120.595 120.400 0.056 0.000 3.071 44 K HA -0.222 4.099 4.320 0.002 0.000 0.265 44 K C 0.741 177.352 176.600 0.019 0.000 1.060 44 K CA 0.402 56.726 56.287 0.062 0.000 0.767 44 K CB -2.096 30.437 32.500 0.055 0.000 1.241 44 K HN 0.231 nan 8.250 nan 0.000 0.486 45 I N -0.372 120.188 120.570 -0.016 0.000 2.252 45 I HA -0.246 3.924 4.170 0.002 0.000 0.245 45 I C 2.014 178.096 176.117 -0.058 0.000 1.102 45 I CA 1.374 62.646 61.300 -0.047 0.000 1.385 45 I CB -0.174 37.777 38.000 -0.083 0.000 1.064 45 I HN 0.126 nan 8.210 nan 0.000 0.414 46 V N 0.079 119.946 119.914 -0.077 0.000 2.871 46 V HA 0.252 4.373 4.120 0.002 0.000 0.256 46 V C 1.034 177.128 176.094 -0.000 0.000 1.082 46 V CA 0.804 63.056 62.300 -0.080 0.000 1.105 46 V CB -1.525 30.226 31.823 -0.119 0.000 0.713 46 V HN 0.635 nan 8.190 nan 0.000 0.473 47 G N -0.772 108.057 108.800 0.048 0.000 2.357 47 G HA2 0.180 4.141 3.960 0.002 0.000 0.289 47 G HA3 0.180 4.141 3.960 0.002 0.000 0.289 47 G C -2.156 172.804 174.900 0.099 0.000 1.302 47 G CA -0.309 44.831 45.100 0.066 0.000 0.936 47 G HN 0.086 nan 8.290 nan 0.000 0.513 48 D N -0.835 119.613 120.400 0.079 0.000 2.374 48 D HA 0.841 5.482 4.640 0.002 0.000 0.239 48 D C 0.652 176.988 176.300 0.060 0.000 0.991 48 D CA 1.023 55.065 54.000 0.070 0.000 0.960 48 D CB 1.785 42.610 40.800 0.043 0.000 1.284 48 D HN 1.519 nan 8.370 nan 0.000 0.512 49 G N -0.372 108.452 108.800 0.039 0.000 2.404 49 G HA2 0.350 4.311 3.960 0.002 0.000 0.253 49 G HA3 0.350 4.311 3.960 0.002 0.000 0.253 49 G C -1.309 173.583 174.900 -0.014 0.000 1.253 49 G CA -0.129 44.977 45.100 0.010 0.000 0.917 49 G HN 0.510 nan 8.290 nan 0.000 0.480 50 I N -0.964 119.579 120.570 -0.044 0.000 3.540 50 I HA 0.998 5.169 4.170 0.002 0.000 0.288 50 I C 0.536 176.581 176.117 -0.119 0.000 1.169 50 I CA -0.884 60.378 61.300 -0.064 0.000 1.038 50 I CB 1.322 39.290 38.000 -0.054 0.000 1.338 50 I HN 1.238 nan 8.210 nan 0.000 0.507 51 A N 0.668 123.413 122.820 -0.124 0.000 2.437 51 A HA 0.973 5.294 4.320 0.002 0.000 0.288 51 A C -1.110 176.392 177.584 -0.136 0.000 1.201 51 A CA -0.663 51.269 52.037 -0.175 0.000 0.795 51 A CB 1.353 20.236 19.000 -0.196 0.000 1.359 51 A HN 0.647 nan 8.150 nan 0.000 0.435 52 I N 0.254 120.727 120.570 -0.162 0.000 2.667 52 I HA 0.223 4.394 4.170 0.002 0.000 0.288 52 I C -0.514 175.517 176.117 -0.144 0.000 1.267 52 I CA -0.331 60.895 61.300 -0.124 0.000 1.055 52 I CB 2.089 40.028 38.000 -0.102 0.000 1.294 52 I HN 0.555 nan 8.210 nan 0.000 0.429 53 K N 7.363 127.704 120.400 -0.098 0.000 2.339 53 K HA 0.418 4.739 4.320 0.002 0.000 0.286 53 K C -2.595 173.977 176.600 -0.046 0.000 1.050 53 K CA -1.267 54.969 56.287 -0.085 0.000 0.956 53 K CB 1.098 33.566 32.500 -0.053 0.000 0.990 53 K HN 0.137 nan 8.250 nan 0.000 0.475 54 P HA 0.200 nan 4.420 nan 0.000 0.290 54 P C 0.106 177.475 177.300 0.115 0.000 1.283 54 P CA -0.441 62.698 63.100 0.066 0.000 0.869 54 P CB 1.372 33.146 31.700 0.123 0.000 1.100 55 T N -1.636 112.996 114.554 0.130 0.000 3.037 55 T HA 0.487 4.838 4.350 0.002 0.000 0.252 55 T C 0.689 175.442 174.700 0.088 0.000 1.073 55 T CA 0.445 62.602 62.100 0.095 0.000 1.091 55 T CB -0.512 68.388 68.868 0.054 0.000 0.935 55 T HN 0.724 nan 8.240 nan 0.000 0.488 56 G N -1.005 107.865 108.800 0.117 0.000 2.352 56 G HA2 0.413 4.374 3.960 0.002 0.000 0.305 56 G HA3 0.413 4.374 3.960 0.002 0.000 0.305 56 G C 0.166 174.891 174.900 -0.292 0.000 1.537 56 G CA 0.472 45.554 45.100 -0.030 0.000 0.959 56 G HN 0.930 nan 8.290 nan 0.000 0.668 57 N N -1.026 117.310 118.700 -0.607 0.000 1.978 57 N HA -0.190 4.551 4.740 0.002 0.000 0.217 57 N C 0.757 175.620 175.510 -1.079 0.000 0.677 57 N CA 3.452 56.059 53.050 -0.739 0.000 4.021 57 N CB -1.431 36.853 38.487 -0.337 0.000 0.740 57 N HN 2.429 nan 8.380 nan 0.000 0.276 58 K N -2.241 117.723 120.400 -0.725 0.000 2.597 58 K HA 0.783 5.104 4.320 0.002 0.000 0.282 58 K C -1.215 175.626 176.600 0.402 0.000 0.975 58 K CA -0.605 55.561 56.287 -0.201 0.000 0.867 58 K CB 1.232 33.666 32.500 -0.109 0.000 1.465 58 K HN 0.466 nan 8.250 nan 0.000 0.417 59 M N 1.769 121.659 119.600 0.482 0.000 2.364 59 M HA 0.577 5.058 4.480 0.002 0.000 0.334 59 M C -1.138 175.275 176.300 0.190 0.000 1.107 59 M CA -1.090 54.438 55.300 0.380 0.000 0.988 59 M CB 2.141 34.984 32.600 0.405 0.000 1.673 59 M HN 0.431 nan 8.290 nan 0.000 0.441 60 V N 1.696 121.717 119.914 0.178 0.000 2.925 60 V HA 0.628 4.748 4.120 0.002 0.000 0.311 60 V C -0.239 175.945 176.094 0.149 0.000 1.104 60 V CA -1.205 61.154 62.300 0.099 0.000 0.954 60 V CB 2.186 34.063 31.823 0.090 0.000 1.022 60 V HN 0.994 nan 8.190 nan 0.000 0.427 61 A N 5.512 128.386 122.820 0.090 0.000 2.603 61 A HA 0.326 4.646 4.320 0.002 0.000 0.235 61 A C -1.955 175.704 177.584 0.125 0.000 1.035 61 A CA 0.212 52.330 52.037 0.135 0.000 0.755 61 A CB -0.127 18.915 19.000 0.070 0.000 0.954 61 A HN 0.685 nan 8.150 nan 0.000 0.511 62 P HA 0.246 nan 4.420 nan 0.000 0.300 62 P C -0.538 176.802 177.300 0.066 0.000 1.349 62 P CA 0.576 63.728 63.100 0.087 0.000 1.054 62 P CB 0.264 32.008 31.700 0.074 0.000 1.548 63 V N -3.360 116.599 119.914 0.075 0.000 3.077 63 V HA 0.501 4.622 4.120 0.002 0.000 0.299 63 V C -1.732 174.397 176.094 0.058 0.000 1.276 63 V CA -1.040 61.295 62.300 0.058 0.000 0.993 63 V CB 2.532 34.388 31.823 0.055 0.000 1.076 63 V HN -0.208 nan 8.190 nan 0.000 0.434 64 D N 3.242 123.668 120.400 0.044 0.000 2.338 64 D HA 0.571 5.212 4.640 0.002 0.000 0.255 64 D C 0.412 176.738 176.300 0.043 0.000 1.237 64 D CA 0.914 54.938 54.000 0.040 0.000 0.883 64 D CB 1.700 42.518 40.800 0.029 0.000 1.087 64 D HN 1.154 nan 8.370 nan 0.000 0.485 65 G N 1.347 110.177 108.800 0.050 0.000 2.827 65 G HA2 0.522 4.483 3.960 0.002 0.000 0.202 65 G HA3 0.522 4.483 3.960 0.002 0.000 0.202 65 G C -1.278 173.654 174.900 0.054 0.000 1.185 65 G CA -0.514 44.618 45.100 0.053 0.000 0.920 65 G HN 0.324 nan 8.290 nan 0.000 0.550 66 T N 0.574 115.166 114.554 0.065 0.000 2.937 66 T HA 0.443 4.794 4.350 0.002 0.000 0.297 66 T C -0.361 174.392 174.700 0.088 0.000 0.991 66 T CA -0.243 61.894 62.100 0.062 0.000 0.990 66 T CB 1.827 70.724 68.868 0.049 0.000 0.991 66 T HN 1.103 nan 8.240 nan 0.000 0.440 67 I N 2.736 123.357 120.570 0.085 0.000 2.742 67 I HA 0.432 4.603 4.170 0.002 0.000 0.287 67 I C 1.033 177.227 176.117 0.128 0.000 1.186 67 I CA 0.484 61.862 61.300 0.130 0.000 1.417 67 I CB -0.007 38.036 38.000 0.071 0.000 1.377 67 I HN 0.725 nan 8.210 nan 0.000 0.556 68 G N 5.792 114.694 108.800 0.171 0.000 2.688 68 G HA2 0.325 4.286 3.960 0.002 0.000 0.211 68 G HA3 0.325 4.286 3.960 0.002 0.000 0.211 68 G C 0.427 175.417 174.900 0.150 0.000 1.399 68 G CA 0.586 45.770 45.100 0.140 0.000 0.901 68 G HN 0.906 nan 8.290 nan 0.000 0.555 69 K N -0.453 120.064 120.400 0.195 0.000 2.208 69 K HA 0.767 5.088 4.320 0.002 0.000 0.247 69 K C -0.931 175.832 176.600 0.272 0.000 0.953 69 K CA -0.743 55.673 56.287 0.214 0.000 0.837 69 K CB 1.357 nan 32.500 nan 0.000 1.131 69 K HN 0.384 nan 8.250 nan 0.000 0.431 70 I N 2.679 123.395 120.570 0.244 0.000 2.418 70 I HA 0.396 4.567 4.170 0.002 0.000 0.287 70 I C -0.680 175.614 176.117 0.295 0.000 1.008 70 I CA -0.985 60.452 61.300 0.229 0.000 1.104 70 I CB 1.414 39.486 38.000 0.120 0.000 1.264 70 I HN 0.509 nan 8.210 nan 0.000 0.438 71 F N 4.522 124.473 119.950 0.002 0.000 2.608 71 F HA -0.003 4.525 4.527 0.001 0.000 0.380 71 F C 1.897 177.661 175.800 -0.060 0.000 1.083 71 F CA 0.098 58.054 58.000 -0.075 0.000 1.266 71 F CB -0.093 38.769 39.000 -0.231 0.000 1.076 71 F HN 0.678 nan 8.300 nan 0.000 0.574 72 E N 1.371 121.672 120.200 0.168 0.000 2.147 72 E HA -0.283 4.068 4.350 0.002 0.000 0.199 72 E C 1.583 178.240 176.600 0.095 0.000 1.005 72 E CA 1.842 58.298 56.400 0.095 0.000 0.810 72 E CB 0.101 29.831 29.700 0.051 0.000 0.736 72 E HN 0.665 nan 8.360 nan 0.000 0.460 73 T N 0.685 115.314 114.554 0.125 0.000 3.235 73 T HA -0.003 4.348 4.350 0.002 0.000 0.251 73 T C -0.379 174.339 174.700 0.030 0.000 1.060 73 T CA 0.438 62.616 62.100 0.128 0.000 0.949 73 T CB -0.755 68.236 68.868 0.204 0.000 1.020 73 T HN 0.381 nan 8.240 nan 0.000 0.564 74 N N 2.382 121.073 118.700 -0.014 0.000 2.696 74 N HA -0.241 4.500 4.740 0.002 0.000 0.271 74 N C 0.385 175.652 175.510 -0.405 0.000 0.997 74 N CA 1.397 54.391 53.050 -0.093 0.000 0.801 74 N CB -2.225 36.280 38.487 0.030 0.000 0.913 74 N HN 0.834 nan 8.380 nan 0.000 0.557 75 H N -2.643 116.070 119.070 -0.593 0.000 3.233 75 H HA 0.684 5.241 4.556 0.002 0.000 0.263 75 H C 0.101 175.070 175.328 -0.598 0.000 1.168 75 H CA 0.035 55.457 56.048 -1.045 0.000 1.159 75 H CB 0.257 29.287 29.762 -1.220 0.000 1.593 75 H HN 0.546 nan 8.280 nan 0.000 0.580 76 A N 0.861 123.265 122.820 -0.692 0.000 2.586 76 A HA 0.586 4.907 4.320 0.002 0.000 0.290 76 A C -1.931 175.401 177.584 -0.421 0.000 1.086 76 A CA -0.415 51.209 52.037 -0.688 0.000 0.665 76 A CB 1.556 19.912 19.000 -1.075 0.000 1.279 76 A HN 0.378 nan 8.150 nan 0.000 0.423 77 F N -1.109 118.551 119.950 -0.484 0.000 2.770 77 F HA 0.796 5.323 4.527 0.001 0.000 0.313 77 F C -0.468 175.316 175.800 -0.027 0.000 1.154 77 F CA -0.093 57.782 58.000 -0.208 0.000 0.923 77 F CB 0.760 39.696 39.000 -0.106 0.000 1.301 77 F HN 1.244 nan 8.300 nan 0.000 0.449 78 S N 3.182 118.952 115.700 0.117 0.000 2.677 78 S HA 0.931 5.402 4.470 0.002 0.000 0.304 78 S C -1.159 173.595 174.600 0.256 0.000 1.108 78 S CA -0.520 57.737 58.200 0.094 0.000 0.944 78 S CB 2.098 65.419 63.200 0.202 0.000 1.127 78 S HN 1.686 nan 8.310 nan 0.000 0.511 79 I N -0.349 120.320 120.570 0.165 0.000 2.800 79 I HA 0.438 4.609 4.170 0.002 0.000 0.294 79 I C -1.966 174.221 176.117 0.118 0.000 1.538 79 I CA -0.314 61.099 61.300 0.189 0.000 1.010 79 I CB 2.099 40.269 38.000 0.284 0.000 1.381 79 I HN 0.954 nan 8.210 nan 0.000 0.462 80 E N 4.237 124.498 120.200 0.102 0.000 2.109 80 E HA 0.353 4.704 4.350 0.002 0.000 0.278 80 E C -0.187 176.453 176.600 0.066 0.000 0.954 80 E CA -0.417 56.026 56.400 0.073 0.000 0.779 80 E CB 1.300 31.037 29.700 0.061 0.000 1.093 80 E HN 0.630 nan 8.360 nan 0.000 0.401 81 S N 2.926 118.660 115.700 0.057 0.000 2.580 81 S HA 0.062 4.533 4.470 0.002 0.000 0.274 81 S C 0.648 175.272 174.600 0.040 0.000 1.329 81 S CA -0.702 57.528 58.200 0.049 0.000 1.036 81 S CB 1.088 64.314 63.200 0.044 0.000 0.919 81 S HN 0.427 nan 8.310 nan 0.000 0.515 82 D N 1.565 121.986 120.400 0.036 0.000 2.311 82 D HA -0.084 4.557 4.640 0.002 0.000 0.212 82 D C 1.666 177.981 176.300 0.025 0.000 0.972 82 D CA 1.608 55.625 54.000 0.029 0.000 0.887 82 D CB -0.372 40.444 40.800 0.026 0.000 0.915 82 D HN 0.726 nan 8.370 nan 0.000 0.497 83 S N -0.874 114.841 115.700 0.026 0.000 2.660 83 S HA 0.314 4.785 4.470 0.002 0.000 0.227 83 S C 1.413 176.027 174.600 0.023 0.000 0.948 83 S CA 0.277 58.491 58.200 0.023 0.000 0.948 83 S CB 0.003 63.216 63.200 0.022 0.000 0.779 83 S HN 0.249 nan 8.310 nan 0.000 0.487 84 G N 0.463 109.278 108.800 0.025 0.000 2.272 84 G HA2 -0.195 3.766 3.960 0.002 0.000 0.280 84 G HA3 -0.195 3.766 3.960 0.002 0.000 0.280 84 G C -0.155 174.760 174.900 0.026 0.000 1.067 84 G CA 0.196 45.311 45.100 0.024 0.000 0.902 84 G HN 0.725 nan 8.290 nan 0.000 0.500 85 V N -0.634 119.298 119.914 0.031 0.000 2.715 85 V HA 0.633 4.754 4.120 0.002 0.000 0.310 85 V C 0.241 176.359 176.094 0.040 0.000 1.054 85 V CA -0.821 61.498 62.300 0.032 0.000 0.928 85 V CB 2.115 33.956 31.823 0.031 0.000 1.007 85 V HN 0.380 nan 8.190 nan 0.000 0.437 86 E N 2.844 123.068 120.200 0.040 0.000 2.145 86 E HA 0.616 4.967 4.350 0.002 0.000 0.270 86 E C -1.541 175.096 176.600 0.061 0.000 0.906 86 E CA -0.432 55.998 56.400 0.050 0.000 0.761 86 E CB 1.742 31.468 29.700 0.043 0.000 1.116 86 E HN 0.441 nan 8.360 nan 0.000 0.408 87 L N 3.470 124.731 121.223 0.063 0.000 2.334 87 L HA 0.546 4.887 4.340 0.002 0.000 0.276 87 L C -0.885 176.024 176.870 0.064 0.000 1.014 87 L CA -0.858 54.009 54.840 0.046 0.000 0.815 87 L CB 1.058 43.119 42.059 0.004 0.000 1.268 87 L HN 0.448 nan 8.230 nan 0.000 0.428 88 F N 3.185 123.046 119.950 -0.147 0.000 2.477 88 F HA 0.682 5.210 4.527 0.001 0.000 0.335 88 F C -0.977 174.660 175.800 -0.272 0.000 1.130 88 F CA -0.948 56.931 58.000 -0.202 0.000 0.948 88 F CB 1.573 40.539 39.000 -0.055 0.000 1.154 88 F HN 0.033 nan 8.300 nan 0.000 0.439 89 V N 6.671 125.891 119.914 -1.156 0.000 2.350 89 V HA 0.283 4.404 4.120 0.002 0.000 0.285 89 V C -0.857 174.614 176.094 -1.038 0.000 1.014 89 V CA -0.589 61.105 62.300 -1.011 0.000 0.831 89 V CB 1.195 32.528 31.823 -0.816 0.000 1.000 89 V HN 0.736 nan 8.190 nan 0.000 0.433 90 H N 5.326 123.834 119.070 -0.937 0.000 2.646 90 H HA 0.362 4.919 4.556 0.001 0.000 0.328 90 H C -1.398 173.768 175.328 -0.270 0.000 0.998 90 H CA -0.635 55.064 56.048 -0.580 0.000 1.225 90 H CB 1.456 31.009 29.762 -0.348 0.000 1.457 90 H HN 0.556 nan 8.280 nan 0.000 0.505 91 F N 5.005 124.605 119.950 -0.583 0.000 2.471 91 F HA 0.350 4.877 4.527 0.001 0.000 0.365 91 F C 1.002 176.621 175.800 -0.301 0.000 1.095 91 F CA 1.406 59.179 58.000 -0.379 0.000 1.174 91 F CB -0.001 38.825 39.000 -0.291 0.000 1.105 91 F HN 0.928 nan 8.300 nan 0.000 0.535 92 G N 5.278 113.793 108.800 -0.475 0.000 2.749 92 G HA2 -0.166 3.795 3.960 0.002 0.000 0.242 92 G HA3 -0.166 3.795 3.960 0.002 0.000 0.242 92 G C -1.196 173.801 174.900 0.162 0.000 1.364 92 G CA -0.157 44.839 45.100 -0.174 0.000 0.888 92 G HN 1.452 nan 8.290 nan 0.000 0.566 93 I N -4.160 116.509 120.570 0.164 0.000 2.466 93 I HA 0.812 4.983 4.170 0.002 0.000 0.289 93 I C 0.060 176.296 176.117 0.198 0.000 1.026 93 I CA -0.659 60.800 61.300 0.265 0.000 1.078 93 I CB 2.014 40.147 38.000 0.222 0.000 1.249 93 I HN 0.688 nan 8.210 nan 0.000 0.429 94 D N 2.730 123.272 120.400 0.236 0.000 3.017 94 D HA -0.174 4.467 4.640 0.002 0.000 0.220 94 D C 1.028 177.347 176.300 0.032 0.000 1.141 94 D CA 1.502 55.578 54.000 0.125 0.000 0.848 94 D CB -1.143 39.710 40.800 0.089 0.000 1.102 94 D HN 0.922 nan 8.370 nan 0.000 0.427 95 T N -2.361 112.154 114.554 -0.066 0.000 2.915 95 T HA -0.134 4.217 4.350 0.002 0.000 0.269 95 T C 2.022 176.505 174.700 -0.361 0.000 1.071 95 T CA 0.842 62.802 62.100 -0.233 0.000 1.132 95 T CB -0.034 68.680 68.868 -0.257 0.000 0.878 95 T HN 0.258 nan 8.240 nan 0.000 0.479 96 V N 3.045 122.654 119.914 -0.508 0.000 2.944 96 V HA -0.215 3.906 4.120 0.002 0.000 0.265 96 V C 2.455 178.553 176.094 0.007 0.000 1.125 96 V CA 2.088 64.305 62.300 -0.138 0.000 1.145 96 V CB -0.821 31.115 31.823 0.189 0.000 0.725 96 V HN 0.738 nan 8.190 nan 0.000 0.510 97 E N -0.975 119.226 120.200 0.001 0.000 2.371 97 E HA -0.113 4.238 4.350 0.002 0.000 0.194 97 E C 1.676 178.306 176.600 0.049 0.000 1.012 97 E CA 0.414 56.835 56.400 0.035 0.000 0.860 97 E CB -0.228 29.494 29.700 0.037 0.000 0.811 97 E HN 0.526 nan 8.360 nan 0.000 0.502 98 L N 1.289 122.548 121.223 0.061 0.000 2.552 98 L HA 0.070 4.411 4.340 0.002 0.000 0.227 98 L C 0.646 177.579 176.870 0.104 0.000 1.146 98 L CA 0.890 55.786 54.840 0.093 0.000 0.858 98 L CB -0.822 41.324 42.059 0.146 0.000 0.969 98 L HN 0.100 nan 8.230 nan 0.000 0.451 99 K N -0.191 120.266 120.400 0.095 0.000 3.069 99 K HA -0.246 4.074 4.320 0.002 0.000 0.267 99 K C 1.052 177.726 176.600 0.123 0.000 1.082 99 K CA 0.381 56.726 56.287 0.098 0.000 0.782 99 K CB -2.021 30.523 32.500 0.072 0.000 1.230 99 K HN 0.503 nan 8.250 nan 0.000 0.488 100 G N 0.056 108.966 108.800 0.183 0.000 2.159 100 G HA2 -0.291 3.670 3.960 0.002 0.000 0.227 100 G HA3 -0.291 3.670 3.960 0.002 0.000 0.227 100 G C -0.304 174.753 174.900 0.262 0.000 0.986 100 G CA 0.147 45.389 45.100 0.236 0.000 0.651 100 G HN 0.382 nan 8.290 nan 0.000 0.523 101 E N 0.515 120.842 120.200 0.211 0.000 1.996 101 E HA 0.472 4.823 4.350 0.002 0.000 0.280 101 E C 1.198 177.786 176.600 -0.020 0.000 1.092 101 E CA 0.736 57.191 56.400 0.092 0.000 0.862 101 E CB 0.096 29.832 29.700 0.060 0.000 1.066 101 E HN 1.120 nan 8.360 nan 0.000 0.396 102 G N 4.046 112.766 108.800 -0.134 0.000 2.480 102 G HA2 -0.203 3.758 3.960 0.002 0.000 0.193 102 G HA3 -0.203 3.758 3.960 0.002 0.000 0.193 102 G C -0.176 174.385 174.900 -0.566 0.000 1.004 102 G CA -0.632 44.231 45.100 -0.394 0.000 0.696 102 G HN 0.421 nan 8.290 nan 0.000 0.478 103 F N 1.426 121.359 119.950 -0.029 0.000 2.403 103 F HA 0.780 5.307 4.527 0.001 0.000 0.326 103 F C 0.583 176.384 175.800 0.001 0.000 1.081 103 F CA 0.205 58.195 58.000 -0.017 0.000 1.041 103 F CB 1.795 40.775 39.000 -0.034 0.000 1.234 103 F HN 0.376 nan 8.300 nan 0.000 0.503 104 K N 1.046 121.566 120.400 0.201 0.000 2.582 104 K HA 0.521 4.842 4.320 0.002 0.000 0.259 104 K C -1.250 175.400 176.600 0.083 0.000 0.973 104 K CA -1.060 55.288 56.287 0.101 0.000 0.880 104 K CB 1.127 33.651 32.500 0.039 0.000 1.310 104 K HN 0.742 nan 8.250 nan 0.000 0.443 105 R N 2.910 123.443 120.500 0.056 0.000 2.325 105 R HA 0.382 4.723 4.340 0.002 0.000 0.323 105 R C 0.371 176.669 176.300 -0.003 0.000 1.177 105 R CA -0.182 55.933 56.100 0.024 0.000 1.018 105 R CB -0.683 29.631 30.300 0.023 0.000 1.070 105 R HN 0.706 nan 8.270 nan 0.000 0.495 106 I N 2.544 123.103 120.570 -0.018 0.000 2.277 106 I HA 0.007 4.178 4.170 0.002 0.000 0.243 106 I C 1.258 177.349 176.117 -0.043 0.000 1.094 106 I CA 1.250 62.531 61.300 -0.031 0.000 1.393 106 I CB -0.244 37.736 38.000 -0.035 0.000 1.078 106 I HN 0.638 nan 8.210 nan 0.000 0.417 107 A N 0.122 122.899 122.820 -0.073 0.000 2.298 107 A HA 0.823 5.144 4.320 0.002 0.000 0.302 107 A C 0.006 177.557 177.584 -0.055 0.000 1.177 107 A CA 0.160 52.153 52.037 -0.074 0.000 0.912 107 A CB 0.074 19.011 19.000 -0.104 0.000 1.331 107 A HN 0.200 nan 8.150 nan 0.000 0.504 108 E N -0.899 119.275 120.200 -0.043 0.000 2.293 108 E HA 0.459 4.810 4.350 0.002 0.000 0.270 108 E C -0.133 176.463 176.600 -0.007 0.000 0.879 108 E CA -0.460 55.929 56.400 -0.017 0.000 0.756 108 E CB 0.679 30.375 29.700 -0.006 0.000 1.208 108 E HN 0.647 nan 8.360 nan 0.000 0.428 109 E N 0.333 120.542 120.200 0.015 0.000 2.466 109 E HA -0.125 4.226 4.350 0.002 0.000 0.208 109 E C 0.969 177.591 176.600 0.038 0.000 1.196 109 E CA 1.169 57.593 56.400 0.039 0.000 0.955 109 E CB -0.211 29.521 29.700 0.054 0.000 0.919 109 E HN 0.702 nan 8.360 nan 0.000 0.619 110 G N 0.179 108.993 108.800 0.024 0.000 2.453 110 G HA2 -0.079 3.882 3.960 0.002 0.000 0.184 110 G HA3 -0.079 3.882 3.960 0.002 0.000 0.184 110 G C 0.350 175.263 174.900 0.022 0.000 1.342 110 G CA -0.459 44.657 45.100 0.026 0.000 0.771 110 G HN 0.179 nan 8.290 nan 0.000 0.956 111 Q N 0.546 120.352 119.800 0.011 0.000 2.524 111 Q HA 0.561 4.902 4.340 0.002 0.000 0.246 111 Q C 0.068 176.076 176.000 0.014 0.000 1.063 111 Q CA -0.050 55.758 55.803 0.007 0.000 0.945 111 Q CB 0.240 28.975 28.738 -0.005 0.000 1.292 111 Q HN 0.328 nan 8.270 nan 0.000 0.518 112 R N 0.295 120.803 120.500 0.013 0.000 2.500 112 R HA 0.669 5.010 4.340 0.002 0.000 0.277 112 R C -0.001 176.307 176.300 0.013 0.000 1.026 112 R CA -0.028 56.084 56.100 0.019 0.000 1.058 112 R CB 0.797 31.108 30.300 0.019 0.000 1.078 112 R HN 0.884 nan 8.270 nan 0.000 0.509 113 V N -4.327 115.599 119.914 0.020 0.000 3.216 113 V HA 0.978 5.099 4.120 0.002 0.000 0.302 113 V C -0.093 176.014 176.094 0.022 0.000 1.286 113 V CA -0.634 61.675 62.300 0.014 0.000 1.048 113 V CB 1.049 32.876 31.823 0.006 0.000 1.081 113 V HN 1.335 nan 8.190 nan 0.000 0.442 114 K N 0.634 121.045 120.400 0.018 0.000 2.419 114 K HA 0.905 5.226 4.320 0.002 0.000 0.246 114 K C -0.110 176.507 176.600 0.028 0.000 1.037 114 K CA -0.142 56.158 56.287 0.022 0.000 0.982 114 K CB 1.099 nan 32.500 nan 0.000 1.283 114 K HN 1.317 nan 8.250 nan 0.000 0.500 115 V N 0.510 120.442 119.914 0.030 0.000 2.924 115 V HA 0.447 4.568 4.120 0.002 0.000 0.305 115 V C 1.913 178.026 176.094 0.031 0.000 1.073 115 V CA 1.615 63.937 62.300 0.036 0.000 1.098 115 V CB 0.752 32.596 31.823 0.034 0.000 1.000 115 V HN 1.584 nan 8.190 nan 0.000 0.484 116 G N 2.773 111.595 108.800 0.037 0.000 2.299 116 G HA2 -0.212 3.749 3.960 0.002 0.000 0.237 116 G HA3 -0.212 3.749 3.960 0.002 0.000 0.237 116 G C -0.085 174.826 174.900 0.020 0.000 1.027 116 G CA 0.076 45.195 45.100 0.031 0.000 0.619 116 G HN 0.814 nan 8.290 nan 0.000 0.513 117 D N 2.267 122.673 120.400 0.011 0.000 2.493 117 D HA 0.387 5.028 4.640 0.002 0.000 0.240 117 D C 0.744 177.031 176.300 -0.022 0.000 1.142 117 D CA 0.671 54.666 54.000 -0.007 0.000 0.872 117 D CB 0.251 41.044 40.800 -0.011 0.000 1.173 117 D HN 0.210 nan 8.370 nan 0.000 0.467 118 T N 1.498 116.038 114.554 -0.024 0.000 2.934 118 T HA 0.151 4.502 4.350 0.002 0.000 0.306 118 T C 1.336 175.991 174.700 -0.074 0.000 1.042 118 T CA -0.416 61.665 62.100 -0.032 0.000 1.145 118 T CB 1.026 69.878 68.868 -0.026 0.000 0.982 118 T HN 0.259 nan 8.240 nan 0.000 0.544 119 V N 3.055 122.908 119.914 -0.102 0.000 2.996 119 V HA 0.399 4.520 4.120 0.002 0.000 0.235 119 V C 0.498 176.494 176.094 -0.164 0.000 1.205 119 V CA 0.439 62.598 62.300 -0.236 0.000 1.225 119 V CB 0.298 31.809 31.823 -0.520 0.000 0.995 119 V HN 0.725 nan 8.190 nan 0.000 0.484 120 I N -0.183 120.364 120.570 -0.038 0.000 2.827 120 I HA 0.399 4.570 4.170 0.002 0.000 0.298 120 I C -1.009 175.213 176.117 0.174 0.000 1.235 120 I CA -0.418 60.926 61.300 0.072 0.000 1.021 120 I CB 3.185 41.269 38.000 0.140 0.000 1.259 120 I HN 0.162 nan 8.210 nan 0.000 0.427 121 E N 4.132 124.422 120.200 0.148 0.000 2.235 121 E HA 0.695 5.046 4.350 0.002 0.000 0.265 121 E C -1.593 175.105 176.600 0.163 0.000 0.940 121 E CA -0.582 55.866 56.400 0.081 0.000 0.819 121 E CB 2.874 32.553 29.700 -0.035 0.000 1.206 121 E HN 0.386 nan 8.360 nan 0.000 0.409 122 F N -1.334 118.531 119.950 -0.140 0.000 2.745 122 F HA 0.429 4.957 4.527 0.002 0.000 0.316 122 F C -0.884 174.751 175.800 -0.276 0.000 1.155 122 F CA -1.115 56.693 58.000 -0.319 0.000 0.937 122 F CB 1.153 39.861 39.000 -0.486 0.000 1.361 122 F HN 0.142 nan 8.300 nan 0.000 0.472 123 D N 2.199 122.512 120.400 -0.145 0.000 2.551 123 D HA 0.139 4.779 4.640 0.002 0.000 0.294 123 D C 1.007 177.288 176.300 -0.032 0.000 1.201 123 D CA -0.201 53.720 54.000 -0.133 0.000 0.941 123 D CB 1.026 41.727 40.800 -0.165 0.000 0.995 123 D HN 0.722 nan 8.370 nan 0.000 0.502 124 L N 3.403 124.674 121.223 0.079 0.000 2.483 124 L HA -0.119 4.222 4.340 0.002 0.000 0.224 124 L C -1.403 175.523 176.870 0.094 0.000 1.135 124 L CA 1.992 56.943 54.840 0.185 0.000 0.790 124 L CB -0.338 41.872 42.059 0.251 0.000 0.911 124 L HN 0.259 nan 8.230 nan 0.000 0.445 125 P HA 0.065 nan 4.420 nan 0.000 0.245 125 P C 1.682 178.986 177.300 0.007 0.000 1.146 125 P CA 0.175 63.288 63.100 0.020 0.000 0.923 125 P CB 0.090 31.793 31.700 0.005 0.000 1.081 126 L N 0.172 121.382 121.223 -0.021 0.000 2.012 126 L HA -0.119 4.222 4.340 0.002 0.000 0.210 126 L C 1.991 178.852 176.870 -0.015 0.000 1.073 126 L CA 2.026 56.849 54.840 -0.029 0.000 0.748 126 L CB -1.499 40.522 42.059 -0.064 0.000 0.891 126 L HN -0.207 nan 8.230 nan 0.000 0.431 127 L N -0.633 120.571 121.223 -0.032 0.000 2.191 127 L HA -0.194 4.147 4.340 0.002 0.000 0.212 127 L C 2.515 179.435 176.870 0.084 0.000 1.103 127 L CA 1.347 56.198 54.840 0.018 0.000 0.769 127 L CB -0.741 41.310 42.059 -0.013 0.000 0.908 127 L HN 0.403 nan 8.230 nan 0.000 0.438 128 E N 0.222 120.465 120.200 0.071 0.000 2.153 128 E HA -0.229 4.122 4.350 0.002 0.000 0.194 128 E C 1.957 178.589 176.600 0.054 0.000 0.988 128 E CA 1.412 57.855 56.400 0.072 0.000 0.811 128 E CB 0.216 29.954 29.700 0.064 0.000 0.746 128 E HN 0.472 nan 8.360 nan 0.000 0.466 129 E N -0.466 119.759 120.200 0.041 0.000 2.514 129 E HA 0.009 4.360 4.350 0.002 0.000 0.215 129 E C 1.212 177.834 176.600 0.037 0.000 0.946 129 E CA 0.160 56.581 56.400 0.035 0.000 1.038 129 E CB 0.097 29.811 29.700 0.025 0.000 1.069 129 E HN 0.070 nan 8.360 nan 0.000 0.503 130 K N 1.194 121.618 120.400 0.040 0.000 2.021 130 K HA 0.185 4.506 4.320 0.002 0.000 0.205 130 K C 1.148 177.783 176.600 0.058 0.000 1.047 130 K CA 0.914 57.227 56.287 0.043 0.000 0.943 130 K CB -0.104 32.419 32.500 0.037 0.000 0.725 130 K HN 0.141 nan 8.250 nan 0.000 0.439 131 A N 1.663 124.531 122.820 0.080 0.000 2.445 131 A HA 0.249 4.570 4.320 0.002 0.000 0.242 131 A C 1.381 179.010 177.584 0.075 0.000 1.075 131 A CA 0.765 52.860 52.037 0.097 0.000 0.777 131 A CB 0.512 19.608 19.000 0.160 0.000 1.013 131 A HN 0.349 nan 8.150 nan 0.000 0.493 132 K N 0.922 121.365 120.400 0.071 0.000 2.032 132 K HA 0.055 4.376 4.320 0.002 0.000 0.209 132 K C 1.189 177.817 176.600 0.047 0.000 1.048 132 K CA 2.257 58.577 56.287 0.056 0.000 0.927 132 K CB -0.556 31.980 32.500 0.059 0.000 0.712 132 K HN 1.386 nan 8.250 nan 0.000 0.441 133 S N -3.784 111.946 115.700 0.051 0.000 2.625 133 S HA 0.493 4.964 4.470 0.002 0.000 0.271 133 S C 0.005 174.605 174.600 0.000 0.000 1.161 133 S CA 0.257 58.469 58.200 0.019 0.000 0.820 133 S CB 1.920 65.125 63.200 0.010 0.000 1.137 133 S HN 0.291 nan 8.310 nan 0.000 0.470 134 T N 1.993 116.505 114.554 -0.069 0.000 3.091 134 T HA 0.392 4.743 4.350 0.002 0.000 0.277 134 T C 0.103 174.550 174.700 -0.421 0.000 0.996 134 T CA -0.199 61.789 62.100 -0.187 0.000 0.897 134 T CB -0.358 68.477 68.868 -0.055 0.000 1.109 134 T HN 0.511 nan 8.240 nan 0.000 0.534 135 L N 2.279 123.337 121.223 -0.276 0.000 2.559 135 L HA 0.157 4.498 4.340 0.002 0.000 0.282 135 L C 0.142 176.749 176.870 -0.438 0.000 1.232 135 L CA 0.592 55.253 54.840 -0.299 0.000 0.885 135 L CB 0.468 42.411 42.059 -0.193 0.000 1.131 135 L HN 0.108 nan 8.230 nan 0.000 0.498 136 T N 3.965 118.262 114.554 -0.427 0.000 3.150 136 T HA 0.288 4.639 4.350 0.002 0.000 0.383 136 T C -2.401 172.063 174.700 -0.392 0.000 1.313 136 T CA -1.221 60.593 62.100 -0.475 0.000 1.235 136 T CB 1.099 69.616 68.868 -0.585 0.000 1.088 136 T HN 0.258 nan 8.240 nan 0.000 0.556 137 P HA 0.188 nan 4.420 nan 0.000 0.268 137 P C -0.737 176.314 177.300 -0.416 0.000 1.204 137 P CA -0.211 62.571 63.100 -0.530 0.000 0.768 137 P CB 0.644 31.715 31.700 -1.049 0.000 0.842 138 V N 4.850 124.594 119.914 -0.284 0.000 2.380 138 V HA 0.351 4.471 4.120 0.002 0.000 0.286 138 V C 0.282 176.319 176.094 -0.094 0.000 1.015 138 V CA -0.540 61.640 62.300 -0.200 0.000 0.834 138 V CB 1.494 33.228 31.823 -0.148 0.000 1.009 138 V HN 0.389 nan 8.190 nan 0.000 0.428 139 V N 2.665 122.571 119.914 -0.012 0.000 3.001 139 V HA 0.731 4.852 4.120 0.002 0.000 0.314 139 V C -0.587 175.568 176.094 0.103 0.000 1.099 139 V CA -1.106 61.244 62.300 0.084 0.000 0.989 139 V CB 2.393 34.343 31.823 0.212 0.000 1.040 139 V HN 0.524 nan 8.190 nan 0.000 0.434 140 I N 2.825 123.444 120.570 0.082 0.000 2.331 140 I HA 0.401 4.572 4.170 0.002 0.000 0.292 140 I C 1.402 177.564 176.117 0.075 0.000 0.998 140 I CA 0.520 61.860 61.300 0.067 0.000 1.267 140 I CB 2.171 40.196 38.000 0.042 0.000 1.386 140 I HN 0.957 nan 8.210 nan 0.000 0.476 141 S N 3.736 119.476 115.700 0.066 0.000 2.427 141 S HA -0.066 4.405 4.470 0.002 0.000 0.224 141 S C 1.033 175.641 174.600 0.013 0.000 1.047 141 S CA 0.314 58.535 58.200 0.035 0.000 0.953 141 S CB -0.563 62.638 63.200 0.001 0.000 0.824 141 S HN 0.791 nan 8.310 nan 0.000 0.502 142 N N 1.108 119.818 118.700 0.016 0.000 2.906 142 N HA 0.076 4.817 4.740 0.002 0.000 0.282 142 N C 1.065 176.583 175.510 0.012 0.000 1.293 142 N CA -0.301 52.755 53.050 0.010 0.000 1.059 142 N CB -0.147 38.347 38.487 0.012 0.000 1.388 142 N HN 0.090 nan 8.380 nan 0.000 0.533 143 M N 1.386 120.994 119.600 0.014 0.000 2.514 143 M HA -0.184 4.297 4.480 0.002 0.000 0.259 143 M C 1.319 177.624 176.300 0.010 0.000 1.073 143 M CA 1.102 56.411 55.300 0.014 0.000 1.049 143 M CB -0.763 31.846 32.600 0.015 0.000 1.392 143 M HN 0.615 nan 8.290 nan 0.000 0.466 144 D N -0.548 119.856 120.400 0.006 0.000 2.213 144 D HA -0.083 4.558 4.640 0.002 0.000 0.205 144 D C 1.344 177.647 176.300 0.005 0.000 0.961 144 D CA 1.362 55.364 54.000 0.004 0.000 0.853 144 D CB -0.362 40.438 40.800 0.000 0.000 0.967 144 D HN 0.444 nan 8.370 nan 0.000 0.496 145 E N 1.418 121.623 120.200 0.007 0.000 2.445 145 E HA 0.215 4.566 4.350 0.002 0.000 0.189 145 E C 1.220 177.826 176.600 0.010 0.000 1.069 145 E CA -0.156 56.249 56.400 0.008 0.000 0.871 145 E CB -0.598 29.107 29.700 0.009 0.000 0.991 145 E HN 0.597 nan 8.360 nan 0.000 0.481 146 I N -3.671 116.905 120.570 0.010 0.000 2.389 146 I HA 0.727 4.898 4.170 0.002 0.000 0.288 146 I C 0.847 176.970 176.117 0.009 0.000 0.999 146 I CA -0.108 61.199 61.300 0.011 0.000 1.129 146 I CB 1.175 39.183 38.000 0.014 0.000 1.288 146 I HN 0.003 nan 8.210 nan 0.000 0.444 147 K N 5.869 126.274 120.400 0.009 0.000 1.967 147 K HA 0.026 4.347 4.320 0.002 0.000 0.212 147 K C 0.768 177.372 176.600 0.008 0.000 1.044 147 K CA 1.390 57.681 56.287 0.007 0.000 0.942 147 K CB -0.377 nan 32.500 nan 0.000 0.726 147 K HN 0.844 nan 8.250 nan 0.000 0.440 148 E N -0.799 119.405 120.200 0.008 0.000 2.199 148 E HA 0.615 4.966 4.350 0.002 0.000 0.269 148 E C -1.614 174.992 176.600 0.009 0.000 0.899 148 E CA -0.673 55.732 56.400 0.008 0.000 0.772 148 E CB 1.590 31.294 29.700 0.007 0.000 1.155 148 E HN 0.381 nan 8.360 nan 0.000 0.408 149 L N 4.949 126.177 121.223 0.009 0.000 2.406 149 L HA 0.541 4.882 4.340 0.002 0.000 0.272 149 L C -1.883 174.992 176.870 0.008 0.000 0.980 149 L CA -0.788 54.058 54.840 0.010 0.000 0.831 149 L CB 0.830 42.896 42.059 0.013 0.000 1.253 149 L HN 0.453 nan 8.230 nan 0.000 0.406 150 I N 3.269 123.843 120.570 0.007 0.000 2.509 150 I HA 0.476 4.647 4.170 0.002 0.000 0.293 150 I C -0.461 175.658 176.117 0.003 0.000 1.020 150 I CA -0.696 60.607 61.300 0.005 0.000 1.088 150 I CB 1.807 39.809 38.000 0.004 0.000 1.267 150 I HN 0.463 nan 8.210 nan 0.000 0.430 151 K N 5.962 126.363 120.400 0.001 0.000 2.264 151 K HA 0.596 4.917 4.320 0.002 0.000 0.277 151 K C -0.708 175.890 176.600 -0.003 0.000 1.067 151 K CA -0.479 55.807 56.287 -0.002 0.000 0.900 151 K CB 0.981 33.480 32.500 -0.003 0.000 1.124 151 K HN 0.498 nan 8.250 nan 0.000 0.469 152 L N 0.677 121.898 121.223 -0.004 0.000 2.490 152 L HA 0.352 4.693 4.340 0.002 0.000 0.245 152 L C 0.691 177.557 176.870 -0.006 0.000 1.185 152 L CA -0.345 54.492 54.840 -0.004 0.000 0.813 152 L CB 0.990 43.048 42.059 -0.002 0.000 1.233 152 L HN 0.530 nan 8.230 nan 0.000 0.489 153 S N -1.856 113.840 115.700 -0.005 0.000 2.697 153 S HA 0.804 5.275 4.470 0.002 0.000 0.289 153 S C -0.113 174.484 174.600 -0.006 0.000 1.149 153 S CA 0.187 58.383 58.200 -0.007 0.000 0.850 153 S CB 1.378 64.574 63.200 -0.006 0.000 1.151 153 S HN 1.140 nan 8.310 nan 0.000 0.491 154 G N 1.582 110.378 108.800 -0.007 0.000 2.528 154 G HA2 -0.196 3.765 3.960 0.002 0.000 0.262 154 G HA3 -0.196 3.765 3.960 0.002 0.000 0.262 154 G C -0.012 174.885 174.900 -0.005 0.000 1.200 154 G CA 0.082 45.179 45.100 -0.005 0.000 0.951 154 G HN 1.143 nan 8.290 nan 0.000 0.566 155 S N -0.274 115.425 115.700 -0.001 0.000 2.586 155 S HA 0.664 5.135 4.470 0.002 0.000 0.274 155 S C 0.373 174.975 174.600 0.004 0.000 1.281 155 S CA 0.191 58.392 58.200 0.002 0.000 1.035 155 S CB 1.144 64.346 63.200 0.004 0.000 0.962 155 S HN 1.863 nan 8.310 nan 0.000 0.512 156 V N 0.710 120.629 119.914 0.007 0.000 3.159 156 V HA 0.873 4.994 4.120 0.002 0.000 0.308 156 V C -0.496 175.610 176.094 0.020 0.000 1.190 156 V CA -0.666 61.641 62.300 0.012 0.000 1.037 156 V CB 1.784 33.613 31.823 0.010 0.000 1.060 156 V HN 0.663 nan 8.190 nan 0.000 0.437 157 T N 0.963 115.530 114.554 0.023 0.000 2.916 157 T HA 0.488 4.839 4.350 0.002 0.000 0.298 157 T C -0.703 174.018 174.700 0.035 0.000 1.031 157 T CA -0.088 62.030 62.100 0.029 0.000 0.993 157 T CB 1.588 70.470 68.868 0.023 0.000 1.045 157 T HN 1.767 nan 8.240 nan 0.000 0.454 158 V N 5.278 125.219 119.914 0.045 0.000 2.625 158 V HA 0.341 4.462 4.120 0.002 0.000 0.305 158 V C 1.424 177.544 176.094 0.043 0.000 1.055 158 V CA 1.889 64.220 62.300 0.053 0.000 1.209 158 V CB -0.161 31.702 31.823 0.068 0.000 0.877 158 V HN 1.411 nan 8.190 nan 0.000 0.489 159 G N 4.257 113.085 108.800 0.046 0.000 2.212 159 G HA2 -0.239 3.722 3.960 0.002 0.000 0.267 159 G HA3 -0.239 3.722 3.960 0.002 0.000 0.267 159 G C 0.440 175.358 174.900 0.030 0.000 1.002 159 G CA 0.775 45.899 45.100 0.040 0.000 0.729 159 G HN 0.900 nan 8.290 nan 0.000 0.517 160 E N -0.873 119.344 120.200 0.028 0.000 2.870 160 E HA 0.081 4.432 4.350 0.002 0.000 0.185 160 E C 1.053 177.664 176.600 0.018 0.000 1.084 160 E CA 1.159 57.572 56.400 0.021 0.000 1.246 160 E CB -0.347 29.365 29.700 0.019 0.000 1.382 160 E HN 0.433 nan 8.360 nan 0.000 0.492 161 T N 4.412 118.977 114.554 0.018 0.000 2.869 161 T HA 0.385 4.736 4.350 0.002 0.000 0.295 161 T C -2.471 172.238 174.700 0.014 0.000 0.987 161 T CA -1.462 60.647 62.100 0.014 0.000 1.109 161 T CB 1.435 70.311 68.868 0.012 0.000 0.932 161 T HN -0.070 nan 8.240 nan 0.000 0.518 162 P HA 0.324 nan 4.420 nan 0.000 0.290 162 P C 0.736 178.039 177.300 0.005 0.000 1.275 162 P CA -0.752 62.354 63.100 0.010 0.000 0.841 162 P CB 1.426 33.133 31.700 0.010 0.000 1.042 163 V N 0.110 120.026 119.914 0.003 0.000 3.212 163 V HA 0.379 4.500 4.120 0.002 0.000 0.244 163 V C 0.810 176.902 176.094 -0.004 0.000 1.151 163 V CA 0.613 62.910 62.300 -0.004 0.000 1.119 163 V CB -0.416 31.400 31.823 -0.012 0.000 0.838 163 V HN 0.287 nan 8.190 nan 0.000 0.470 164 I N 0.143 120.713 120.570 0.000 0.000 2.894 164 I HA 0.584 4.755 4.170 0.002 0.000 0.302 164 I C -0.721 175.399 176.117 0.006 0.000 1.188 164 I CA -0.729 60.572 61.300 0.002 0.000 1.014 164 I CB 2.787 40.788 38.000 0.002 0.000 1.242 164 I HN 0.017 nan 8.210 nan 0.000 0.430 165 R N 5.473 125.977 120.500 0.007 0.000 2.686 165 R HA 0.761 5.102 4.340 0.002 0.000 0.286 165 R C -1.269 175.036 176.300 0.009 0.000 0.969 165 R CA -0.813 55.292 56.100 0.008 0.000 0.898 165 R CB 3.038 33.342 30.300 0.007 0.000 1.183 165 R HN 0.634 nan 8.270 nan 0.000 0.456 166 I N -2.421 118.155 120.570 0.010 0.000 2.752 166 I HA 0.608 4.779 4.170 0.002 0.000 0.295 166 I C -1.072 175.052 176.117 0.011 0.000 1.219 166 I CA -0.951 60.355 61.300 0.011 0.000 1.030 166 I CB 2.114 40.122 38.000 0.013 0.000 1.259 166 I HN 0.468 nan 8.210 nan 0.000 0.423 167 K N 3.852 124.257 120.400 0.010 0.000 2.281 167 K HA 0.800 5.121 4.320 0.002 0.000 0.272 167 K C -0.307 176.299 176.600 0.010 0.000 1.048 167 K CA -0.088 56.205 56.287 0.009 0.000 0.898 167 K CB 0.914 nan 32.500 nan 0.000 1.128 167 K HN 1.035 nan 8.250 nan 0.000 0.460 168 K N 0.000 120.406 120.400 0.010 0.000 2.780 168 K HA 0.000 4.321 4.320 0.002 0.000 0.191 168 K CA 0.000 56.293 56.287 0.010 0.000 0.838 168 K CB 0.000 32.507 32.500 0.012 0.000 1.064 168 K HN 0.000 nan 8.250 nan 0.000 0.543