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 1qou_1_B DATA FIRST_RESID 1 DATA SEQUENCE VSSDPLVIGR VIGDVVDHFT STVKMSVIYN SIKHVYNGHE LFPSAVTSTP DATA SEQUENCE XRVEVHGGDM RSFFTLIMTD PDVPGPSDPY LREHLHWIVT DIPTTDSSFG DATA SEQUENCE KEVVSYEMPR PNXXIGIHRF VFLLFKQKRX XXXXXXXXXX XXVVCRDGFN DATA SEQUENCE TRKFTQENEL GLPVAAVFFN CQRE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.102 176.094 0.013 0.000 1.182 1 V CA 0.000 62.301 62.300 0.002 0.000 1.235 1 V CB 0.000 nan 31.823 nan 0.000 1.184 2 S N 3.051 118.758 115.700 0.012 0.000 2.600 2 S HA 0.610 5.082 4.470 0.004 0.000 0.265 2 S C 0.989 175.605 174.600 0.025 0.000 1.325 2 S CA 0.794 59.005 58.200 0.018 0.000 1.002 2 S CB 1.118 64.326 63.200 0.014 0.000 0.921 2 S HN 2.740 nan 8.310 nan 0.000 0.554 3 S N -1.728 113.991 115.700 0.032 0.000 3.581 3 S HA -0.207 4.265 4.470 0.004 0.000 0.354 3 S C -0.443 174.185 174.600 0.046 0.000 1.059 3 S CA 0.868 59.092 58.200 0.040 0.000 1.060 3 S CB -2.496 60.726 63.200 0.035 0.000 0.908 3 S HN 1.029 nan 8.310 nan 0.000 0.475 4 D N 1.730 122.158 120.400 0.046 0.000 2.316 4 D HA 0.399 5.042 4.640 0.004 0.000 0.245 4 D C -1.068 175.277 176.300 0.075 0.000 1.171 4 D CA -2.302 51.723 54.000 0.043 0.000 0.856 4 D CB 1.345 42.156 40.800 0.018 0.000 1.090 4 D HN 0.128 nan 8.370 nan 0.000 0.476 5 P HA -0.079 nan 4.420 nan 0.000 0.219 5 P C 1.488 178.931 177.300 0.238 0.000 1.146 5 P CA 0.819 64.031 63.100 0.186 0.000 0.808 5 P CB 0.246 32.069 31.700 0.206 0.000 0.779 6 L N -1.890 119.432 121.223 0.166 0.000 2.217 6 L HA -0.087 4.256 4.340 0.004 0.000 0.211 6 L C 2.245 179.141 176.870 0.043 0.000 1.107 6 L CA 0.940 55.847 54.840 0.112 0.000 0.783 6 L CB -0.808 41.294 42.059 0.070 0.000 0.919 6 L HN -0.114 nan 8.230 nan 0.000 0.442 7 V N 0.066 120.009 119.914 0.048 0.000 2.346 7 V HA -0.199 3.923 4.120 0.004 0.000 0.244 7 V C 2.304 178.426 176.094 0.047 0.000 1.037 7 V CA 1.461 63.791 62.300 0.049 0.000 1.029 7 V CB -0.108 31.752 31.823 0.062 0.000 0.663 7 V HN 0.263 nan 8.190 nan 0.000 0.454 8 I N 1.056 121.667 120.570 0.068 0.000 2.226 8 I HA -0.164 4.009 4.170 0.004 0.000 0.245 8 I C 2.314 178.475 176.117 0.072 0.000 1.100 8 I CA 1.847 63.192 61.300 0.074 0.000 1.374 8 I CB -0.720 37.338 38.000 0.097 0.000 1.057 8 I HN 0.434 nan 8.210 nan 0.000 0.413 9 G N -0.364 108.487 108.800 0.086 0.000 2.920 9 G HA2 -0.030 3.933 3.960 0.004 0.000 0.208 9 G HA3 -0.030 3.933 3.960 0.004 0.000 0.208 9 G C 0.901 175.718 174.900 -0.138 0.000 1.159 9 G CA -0.255 44.850 45.100 0.008 0.000 0.784 9 G HN 0.332 nan 8.290 nan 0.000 0.535 10 R N -1.386 119.070 120.500 -0.075 0.000 3.641 10 R HA -0.174 4.168 4.340 0.004 0.000 0.286 10 R C 1.391 177.622 176.300 -0.116 0.000 1.153 10 R CA 0.342 56.399 56.100 -0.072 0.000 0.775 10 R CB -2.015 28.250 30.300 -0.058 0.000 1.215 10 R HN 0.310 nan 8.270 nan 0.000 0.474 11 V N 0.425 120.242 119.914 -0.161 0.000 2.307 11 V HA -0.139 3.984 4.120 0.004 0.000 0.245 11 V C 1.519 177.610 176.094 -0.006 0.000 1.045 11 V CA 1.739 63.961 62.300 -0.130 0.000 1.024 11 V CB -0.082 31.653 31.823 -0.146 0.000 0.651 11 V HN 0.270 nan 8.190 nan 0.000 0.449 12 I N 0.513 121.102 120.570 0.032 0.000 2.505 12 I HA 0.400 4.573 4.170 0.004 0.000 0.287 12 I C 1.187 177.335 176.117 0.051 0.000 1.104 12 I CA 1.060 62.407 61.300 0.078 0.000 1.387 12 I CB 0.227 38.274 38.000 0.078 0.000 1.404 12 I HN 0.403 nan 8.210 nan 0.000 0.528 13 G N 4.849 113.681 108.800 0.053 0.000 2.698 13 G HA2 -0.235 3.728 3.960 0.004 0.000 0.200 13 G HA3 -0.235 3.728 3.960 0.004 0.000 0.200 13 G C 0.733 175.642 174.900 0.016 0.000 2.083 13 G CA -0.013 45.106 45.100 0.032 0.000 1.629 13 G HN 0.458 nan 8.290 nan 0.000 0.565 14 D N 0.620 121.016 120.400 -0.008 0.000 2.117 14 D HA 0.051 4.694 4.640 0.004 0.000 0.198 14 D C 2.579 178.876 176.300 -0.006 0.000 0.982 14 D CA 1.973 55.961 54.000 -0.019 0.000 0.828 14 D CB 0.178 40.946 40.800 -0.052 0.000 0.967 14 D HN 0.343 nan 8.370 nan 0.000 0.464 15 V N -0.080 119.838 119.914 0.007 0.000 2.806 15 V HA 0.072 4.194 4.120 0.004 0.000 0.239 15 V C 0.899 177.036 176.094 0.072 0.000 1.113 15 V CA 0.375 62.696 62.300 0.034 0.000 1.137 15 V CB 0.831 32.674 31.823 0.032 0.000 0.865 15 V HN 0.002 nan 8.190 nan 0.000 0.482 16 V N -2.942 117.029 119.914 0.096 0.000 3.159 16 V HA 0.649 4.772 4.120 0.004 0.000 0.308 16 V C -1.306 174.876 176.094 0.146 0.000 1.190 16 V CA -1.048 61.331 62.300 0.131 0.000 1.037 16 V CB 1.944 33.864 31.823 0.161 0.000 1.060 16 V HN 0.128 nan 8.190 nan 0.000 0.437 17 D N 0.041 120.536 120.400 0.159 0.000 2.377 17 D HA 0.222 4.865 4.640 0.004 0.000 0.245 17 D C -0.086 176.361 176.300 0.246 0.000 1.196 17 D CA 0.173 54.277 54.000 0.173 0.000 0.962 17 D CB 0.415 41.309 40.800 0.156 0.000 1.127 17 D HN 0.963 nan 8.370 nan 0.000 0.471 18 H N -0.517 118.637 119.070 0.140 0.000 2.972 18 H HA 0.252 4.810 4.556 0.005 0.000 0.343 18 H C -0.634 174.819 175.328 0.208 0.000 1.054 18 H CA 0.344 56.457 56.048 0.110 0.000 1.412 18 H CB 0.073 29.855 29.762 0.033 0.000 1.385 18 H HN 0.298 nan 8.280 nan 0.000 0.600 19 F N 0.289 119.895 119.950 -0.574 0.000 2.668 19 F HA 0.489 5.019 4.527 0.005 0.000 0.309 19 F C -1.505 174.102 175.800 -0.322 0.000 1.117 19 F CA -0.996 56.852 58.000 -0.252 0.000 0.951 19 F CB 1.182 40.114 39.000 -0.113 0.000 1.323 19 F HN 0.383 nan 8.300 nan 0.000 0.451 20 T N 1.925 116.501 114.554 0.037 0.000 2.770 20 T HA 0.471 4.824 4.350 0.004 0.000 0.283 20 T C -0.427 174.355 174.700 0.137 0.000 0.988 20 T CA -0.676 61.403 62.100 -0.034 0.000 0.957 20 T CB 0.932 69.842 68.868 0.070 0.000 0.930 20 T HN 0.870 nan 8.240 nan 0.000 0.443 21 S N 2.164 117.908 115.700 0.072 0.000 2.562 21 S HA 0.218 4.690 4.470 0.004 0.000 0.281 21 S C 1.198 175.874 174.600 0.128 0.000 1.333 21 S CA -0.265 58.066 58.200 0.219 0.000 1.052 21 S CB 0.658 63.968 63.200 0.184 0.000 0.884 21 S HN 0.841 nan 8.310 nan 0.000 0.506 22 T N -1.339 113.289 114.554 0.123 0.000 3.043 22 T HA 0.373 4.725 4.350 0.004 0.000 0.272 22 T C 0.055 174.787 174.700 0.053 0.000 0.990 22 T CA -0.230 61.920 62.100 0.083 0.000 0.897 22 T CB -0.064 68.860 68.868 0.093 0.000 1.111 22 T HN 0.491 nan 8.240 nan 0.000 0.529 23 V N 1.112 121.043 119.914 0.029 0.000 2.841 23 V HA 0.488 4.611 4.120 0.004 0.000 0.310 23 V C -0.884 175.199 176.094 -0.018 0.000 1.090 23 V CA -1.208 61.074 62.300 -0.032 0.000 0.930 23 V CB 2.561 34.296 31.823 -0.147 0.000 1.014 23 V HN 0.201 nan 8.190 nan 0.000 0.425 24 K N 4.574 124.979 120.400 0.008 0.000 2.110 24 K HA 0.840 5.163 4.320 0.004 0.000 0.263 24 K C -0.483 176.158 176.600 0.068 0.000 0.975 24 K CA -0.459 55.868 56.287 0.067 0.000 0.895 24 K CB 1.705 34.271 32.500 0.110 0.000 1.060 24 K HN 0.790 nan 8.250 nan 0.000 0.448 25 M N -1.393 118.240 119.600 0.055 0.000 2.569 25 M HA 0.511 4.994 4.480 0.004 0.000 0.279 25 M C -1.500 174.773 176.300 -0.045 0.000 1.253 25 M CA -0.545 54.698 55.300 -0.096 0.000 0.867 25 M CB 2.491 34.987 32.600 -0.173 0.000 1.727 25 M HN 0.313 nan 8.290 nan 0.000 0.467 26 S N 1.320 116.929 115.700 -0.150 0.000 2.571 26 S HA 0.674 5.146 4.470 0.004 0.000 0.284 26 S C -1.137 173.245 174.600 -0.363 0.000 1.128 26 S CA -0.719 57.366 58.200 -0.193 0.000 0.970 26 S CB 2.156 65.363 63.200 0.012 0.000 1.039 26 S HN 0.559 nan 8.310 nan 0.000 0.485 27 V N 4.696 124.293 119.914 -0.527 0.000 2.347 27 V HA 0.476 4.599 4.120 0.004 0.000 0.280 27 V C -0.680 175.090 176.094 -0.540 0.000 1.021 27 V CA -0.556 61.413 62.300 -0.553 0.000 0.847 27 V CB 0.904 32.288 31.823 -0.732 0.000 0.990 27 V HN 0.706 nan 8.190 nan 0.000 0.444 28 I N 5.547 125.858 120.570 -0.431 0.000 2.382 28 I HA 0.455 4.628 4.170 0.004 0.000 0.286 28 I C -0.570 175.363 176.117 -0.307 0.000 1.002 28 I CA -0.784 60.335 61.300 -0.302 0.000 1.135 28 I CB 1.139 39.024 38.000 -0.191 0.000 1.288 28 I HN 0.468 nan 8.210 nan 0.000 0.448 29 Y N 4.363 124.549 120.300 -0.190 0.000 2.419 29 Y HA 0.368 4.919 4.550 0.001 0.000 0.328 29 Y C 0.949 176.775 175.900 -0.122 0.000 1.162 29 Y CA -0.295 57.703 58.100 -0.170 0.000 1.174 29 Y CB 1.698 40.048 38.460 -0.184 0.000 1.228 29 Y HN 0.551 nan 8.280 nan 0.000 0.473 30 N N 0.368 119.109 118.700 0.067 0.000 2.651 30 N HA 0.079 4.822 4.740 0.004 0.000 0.277 30 N C -0.664 174.858 175.510 0.020 0.000 1.787 30 N CA 0.154 53.217 53.050 0.022 0.000 0.818 30 N CB 0.382 38.858 38.487 -0.019 0.000 1.316 30 N HN 0.518 nan 8.380 nan 0.000 0.503 31 S N 0.338 116.063 115.700 0.041 0.000 2.562 31 S HA 0.058 4.531 4.470 0.004 0.000 0.221 31 S C 0.687 175.289 174.600 0.002 0.000 0.975 31 S CA 0.080 58.292 58.200 0.020 0.000 0.918 31 S CB -0.228 62.980 63.200 0.013 0.000 0.772 31 S HN 0.630 nan 8.310 nan 0.000 0.531 32 I N -0.663 119.921 120.570 0.023 0.000 2.437 32 I HA 0.570 4.743 4.170 0.004 0.000 0.298 32 I C -0.715 175.427 176.117 0.042 0.000 0.984 32 I CA -0.641 60.675 61.300 0.028 0.000 1.214 32 I CB 1.040 39.053 38.000 0.023 0.000 1.365 32 I HN -0.367 nan 8.210 nan 0.000 0.469 33 K N 4.978 125.405 120.400 0.046 0.000 2.358 33 K HA 0.315 4.638 4.320 0.004 0.000 0.260 33 K C -1.212 175.414 176.600 0.044 0.000 0.956 33 K CA -0.558 55.755 56.287 0.043 0.000 0.834 33 K CB 1.233 33.719 32.500 -0.023 0.000 1.102 33 K HN 0.859 nan 8.250 nan 0.000 0.431 34 H N 0.900 119.928 119.070 -0.071 0.000 2.548 34 H HA 0.271 4.831 4.556 0.005 0.000 0.331 34 H C -0.515 174.601 175.328 -0.354 0.000 1.093 34 H CA -0.485 55.421 56.048 -0.235 0.000 1.367 34 H CB 0.898 30.457 29.762 -0.339 0.000 1.455 34 H HN 0.169 nan 8.280 nan 0.000 0.519 35 V N 6.701 126.313 119.914 -0.502 0.000 2.470 35 V HA 0.023 4.146 4.120 0.004 0.000 0.276 35 V C -0.647 175.250 176.094 -0.329 0.000 1.040 35 V CA 0.151 62.286 62.300 -0.275 0.000 1.008 35 V CB -0.417 31.319 31.823 -0.146 0.000 0.990 35 V HN 0.666 nan 8.190 nan 0.000 0.477 36 Y N 3.156 123.413 120.300 -0.073 0.000 2.352 36 Y HA 0.393 4.946 4.550 0.005 0.000 0.339 36 Y C 0.773 176.536 175.900 -0.229 0.000 0.992 36 Y CA -1.167 56.792 58.100 -0.235 0.000 1.100 36 Y CB 0.979 39.011 38.460 -0.713 0.000 1.192 36 Y HN 0.523 nan 8.280 nan 0.000 0.458 37 N N 1.984 120.662 118.700 -0.037 0.000 2.294 37 N HA 0.021 4.764 4.740 0.004 0.000 0.263 37 N C 1.147 176.505 175.510 -0.254 0.000 1.281 37 N CA 1.741 54.661 53.050 -0.216 0.000 0.846 37 N CB 0.698 39.165 38.487 -0.033 0.000 1.061 37 N HN 1.049 nan 8.380 nan 0.000 0.478 38 G N 1.368 109.717 108.800 -0.751 0.000 2.212 38 G HA2 -0.272 3.691 3.960 0.004 0.000 0.266 38 G HA3 -0.272 3.691 3.960 0.004 0.000 0.266 38 G C 0.099 175.033 174.900 0.056 0.000 0.978 38 G CA 0.168 45.092 45.100 -0.293 0.000 0.632 38 G HN 0.789 nan 8.290 nan 0.000 0.537 39 H N 0.754 119.786 119.070 -0.064 0.000 2.615 39 H HA 0.405 4.963 4.556 0.004 0.000 0.363 39 H C 0.239 175.595 175.328 0.046 0.000 1.148 39 H CA -0.021 56.033 56.048 0.010 0.000 1.401 39 H CB 1.088 30.884 29.762 0.056 0.000 1.461 39 H HN 0.424 nan 8.280 nan 0.000 0.588 40 E N 2.368 122.615 120.200 0.080 0.000 2.266 40 E HA 0.339 4.691 4.350 0.004 0.000 0.277 40 E C -1.123 175.419 176.600 -0.097 0.000 1.018 40 E CA -0.558 55.866 56.400 0.041 0.000 0.840 40 E CB 0.835 30.508 29.700 -0.046 0.000 1.082 40 E HN 0.357 nan 8.360 nan 0.000 0.395 41 L N 3.690 124.846 121.223 -0.111 0.000 2.354 41 L HA 0.456 4.799 4.340 0.004 0.000 0.269 41 L C -0.670 176.055 176.870 -0.242 0.000 1.005 41 L CA -1.059 53.591 54.840 -0.317 0.000 0.819 41 L CB 1.114 42.851 42.059 -0.536 0.000 1.311 41 L HN 0.544 nan 8.230 nan 0.000 0.423 42 F N 1.635 121.528 119.950 -0.096 0.000 2.406 42 F HA 0.261 4.789 4.527 0.003 0.000 0.327 42 F C -1.261 174.470 175.800 -0.116 0.000 1.153 42 F CA -1.753 56.203 58.000 -0.072 0.000 1.218 42 F CB -0.067 38.894 39.000 -0.065 0.000 1.215 42 F HN 0.314 nan 8.300 nan 0.000 0.570 43 P HA -0.181 nan 4.420 nan 0.000 0.216 43 P C 1.578 178.862 177.300 -0.027 0.000 1.150 43 P CA 2.139 65.239 63.100 -0.001 0.000 0.837 43 P CB -0.008 31.694 31.700 0.003 0.000 0.786 44 S N -0.802 114.903 115.700 0.008 0.000 2.442 44 S HA -0.072 4.400 4.470 0.004 0.000 0.236 44 S C 1.893 176.472 174.600 -0.035 0.000 1.007 44 S CA 1.066 59.256 58.200 -0.016 0.000 0.965 44 S CB -1.127 62.059 63.200 -0.024 0.000 0.773 44 S HN 0.116 nan 8.310 nan 0.000 0.504 45 A N 0.949 123.729 122.820 -0.066 0.000 2.218 45 A HA 0.422 4.744 4.320 0.004 0.000 0.209 45 A C 1.675 179.064 177.584 -0.325 0.000 1.168 45 A CA 0.605 52.551 52.037 -0.151 0.000 0.804 45 A CB -0.239 18.664 19.000 -0.161 0.000 0.834 45 A HN 1.140 nan 8.150 nan 0.000 0.482 46 V N -2.892 116.820 119.914 -0.338 0.000 3.070 46 V HA 0.137 4.259 4.120 0.004 0.000 0.345 46 V C 1.300 177.407 176.094 0.022 0.000 1.403 46 V CA 0.717 62.753 62.300 -0.439 0.000 1.155 46 V CB -1.110 30.319 31.823 -0.658 0.000 1.140 46 V HN 0.425 nan 8.190 nan 0.000 0.505 47 T N -2.678 111.894 114.554 0.030 0.000 2.951 47 T HA 0.073 4.425 4.350 0.004 0.000 0.268 47 T C 1.023 175.813 174.700 0.150 0.000 1.073 47 T CA 1.042 63.198 62.100 0.095 0.000 1.134 47 T CB -0.167 68.723 68.868 0.036 0.000 0.884 47 T HN 0.459 nan 8.240 nan 0.000 0.479 48 S N 1.646 117.405 115.700 0.098 0.000 2.616 48 S HA 0.443 4.915 4.470 0.004 0.000 0.277 48 S C 0.125 174.546 174.600 -0.298 0.000 1.234 48 S CA -0.717 57.469 58.200 -0.024 0.000 1.028 48 S CB 1.162 64.340 63.200 -0.037 0.000 0.988 48 S HN 0.459 nan 8.310 nan 0.000 0.522 49 T N 5.180 119.356 114.554 -0.631 0.000 2.902 49 T HA 0.197 4.549 4.350 0.004 0.000 0.301 49 T C -1.858 172.335 174.700 -0.844 0.000 1.012 49 T CA -0.579 60.782 62.100 -1.232 0.000 1.151 49 T CB -0.043 68.344 68.868 -0.802 0.000 0.946 49 T HN 0.435 nan 8.240 nan 0.000 0.542 53 V N 4.712 124.580 119.914 -0.076 0.000 2.333 53 V HA 0.296 4.419 4.120 0.004 0.000 0.274 53 V C -0.024 175.970 176.094 -0.167 0.000 1.028 53 V CA -0.593 61.617 62.300 -0.150 0.000 0.851 53 V CB 1.296 33.052 31.823 -0.112 0.000 1.000 53 V HN 0.601 nan 8.190 nan 0.000 0.456 54 E N 3.870 123.923 120.200 -0.245 0.000 2.259 54 E HA 0.262 4.614 4.350 0.004 0.000 0.281 54 E C -0.610 175.662 176.600 -0.546 0.000 1.037 54 E CA -0.289 55.902 56.400 -0.349 0.000 0.854 54 E CB 2.076 31.546 29.700 -0.383 0.000 1.051 54 E HN 0.378 nan 8.360 nan 0.000 0.409 55 V N 4.570 124.221 119.914 -0.437 0.000 2.304 55 V HA 0.083 4.206 4.120 0.004 0.000 0.269 55 V C 0.723 176.584 176.094 -0.389 0.000 1.036 55 V CA -0.359 61.686 62.300 -0.425 0.000 0.840 55 V CB 0.169 31.784 31.823 -0.346 0.000 1.036 55 V HN 0.695 nan 8.190 nan 0.000 0.466 56 H N 2.536 121.513 119.070 -0.154 0.000 2.535 56 H HA 0.253 4.812 4.556 0.005 0.000 0.273 56 H C 1.417 176.675 175.328 -0.116 0.000 0.983 56 H CA 0.693 56.674 56.048 -0.112 0.000 1.238 56 H CB 0.621 30.336 29.762 -0.078 0.000 1.412 56 H HN 0.712 nan 8.280 nan 0.000 0.562 57 G N -1.266 107.493 108.800 -0.069 0.000 3.075 57 G HA2 0.531 4.493 3.960 0.004 0.000 0.253 57 G HA3 0.531 4.493 3.960 0.004 0.000 0.253 57 G C 0.052 174.897 174.900 -0.090 0.000 1.353 57 G CA -0.324 44.739 45.100 -0.061 0.000 1.051 57 G HN 0.530 nan 8.290 nan 0.000 0.553 58 G N -0.658 108.153 108.800 0.019 0.000 2.693 58 G HA2 0.298 4.260 3.960 0.004 0.000 0.226 58 G HA3 0.298 4.260 3.960 0.004 0.000 0.226 58 G C -0.414 174.530 174.900 0.074 0.000 1.354 58 G CA 0.768 45.964 45.100 0.160 0.000 0.873 58 G HN 1.680 nan 8.290 nan 0.000 0.562 59 D N -2.986 117.455 120.400 0.069 0.000 2.592 59 D HA 0.653 5.295 4.640 0.004 0.000 0.263 59 D C 1.506 177.757 176.300 -0.081 0.000 1.132 59 D CA -0.834 53.157 54.000 -0.015 0.000 0.996 59 D CB 0.509 41.297 40.800 -0.020 0.000 1.442 59 D HN 0.318 nan 8.370 nan 0.000 0.486 60 M N -0.330 119.199 119.600 -0.118 0.000 2.346 60 M HA -0.060 4.423 4.480 0.004 0.000 0.263 60 M C 2.143 178.266 176.300 -0.294 0.000 1.064 60 M CA 1.574 56.759 55.300 -0.193 0.000 1.083 60 M CB -1.259 31.263 32.600 -0.130 0.000 1.399 60 M HN 0.759 nan 8.290 nan 0.000 0.435 61 R N 0.738 121.113 120.500 -0.208 0.000 2.334 61 R HA 0.222 4.565 4.340 0.004 0.000 0.220 61 R C 0.675 176.831 176.300 -0.239 0.000 0.917 61 R CA 0.615 56.612 56.100 -0.171 0.000 1.073 61 R CB -1.128 nan 30.300 nan 0.000 1.056 61 R HN 0.543 nan 8.270 nan 0.000 0.506 62 S N -0.471 114.997 115.700 -0.387 0.000 2.482 62 S HA 0.806 5.279 4.470 0.004 0.000 0.303 62 S C -0.861 173.335 174.600 -0.672 0.000 1.091 62 S CA -0.821 57.157 58.200 -0.370 0.000 1.057 62 S CB 1.126 64.170 63.200 -0.259 0.000 1.031 62 S HN 0.206 nan 8.310 nan 0.000 0.485 63 F N 1.247 121.011 119.950 -0.311 0.000 2.492 63 F HA 0.715 5.244 4.527 0.004 0.000 0.327 63 F C -0.446 175.077 175.800 -0.460 0.000 1.079 63 F CA -1.026 56.847 58.000 -0.211 0.000 0.967 63 F CB 1.248 40.194 39.000 -0.091 0.000 1.169 63 F HN 0.517 nan 8.300 nan 0.000 0.472 64 F N -0.090 119.957 119.950 0.162 0.000 2.563 64 F HA 0.567 5.096 4.527 0.003 0.000 0.316 64 F C -0.002 175.869 175.800 0.119 0.000 1.076 64 F CA -0.859 57.207 58.000 0.110 0.000 0.921 64 F CB 2.222 41.243 39.000 0.036 0.000 1.209 64 F HN 0.211 nan 8.300 nan 0.000 0.462 65 T N 3.412 118.155 114.554 0.315 0.000 2.824 65 T HA 0.583 4.936 4.350 0.004 0.000 0.280 65 T C -1.363 173.489 174.700 0.254 0.000 0.995 65 T CA -0.442 61.803 62.100 0.242 0.000 1.009 65 T CB 1.403 70.415 68.868 0.239 0.000 0.955 65 T HN 0.412 nan 8.240 nan 0.000 0.452 66 L N 4.564 125.848 121.223 0.100 0.000 2.313 66 L HA 0.704 5.047 4.340 0.004 0.000 0.283 66 L C -1.338 175.535 176.870 0.005 0.000 1.013 66 L CA -0.439 54.419 54.840 0.030 0.000 0.816 66 L CB 0.742 42.702 42.059 -0.165 0.000 1.236 66 L HN 0.623 nan 8.230 nan 0.000 0.419 67 I N 5.628 126.271 120.570 0.122 0.000 2.465 67 I HA 0.433 4.605 4.170 0.004 0.000 0.291 67 I C -0.553 175.600 176.117 0.060 0.000 1.014 67 I CA -0.494 60.843 61.300 0.062 0.000 1.093 67 I CB 1.987 40.086 38.000 0.165 0.000 1.267 67 I HN 0.638 nan 8.210 nan 0.000 0.431 68 M N 6.238 125.850 119.600 0.019 0.000 2.167 68 M HA 0.459 4.941 4.480 0.004 0.000 0.333 68 M C -0.966 175.291 176.300 -0.073 0.000 1.030 68 M CA 0.057 55.306 55.300 -0.086 0.000 0.963 68 M CB 1.446 34.080 32.600 0.058 0.000 1.589 68 M HN 0.665 nan 8.290 nan 0.000 0.431 69 T N 2.181 116.676 114.554 -0.099 0.000 2.883 69 T HA 0.380 4.733 4.350 0.004 0.000 0.301 69 T C -2.023 172.625 174.700 -0.088 0.000 1.158 69 T CA -0.550 61.530 62.100 -0.033 0.000 1.007 69 T CB 1.712 70.578 68.868 -0.003 0.000 1.186 69 T HN 0.728 nan 8.240 nan 0.000 0.499 70 D N 2.781 123.156 120.400 -0.042 0.000 2.471 70 D HA 0.441 5.084 4.640 0.004 0.000 0.245 70 D C -1.832 174.376 176.300 -0.153 0.000 1.116 70 D CA -2.309 51.539 54.000 -0.253 0.000 0.853 70 D CB 2.170 42.808 40.800 -0.270 0.000 1.123 70 D HN 0.228 nan 8.370 nan 0.000 0.540 71 P HA 0.181 nan 4.420 nan 0.000 0.255 71 P C -0.334 176.843 177.300 -0.206 0.000 1.248 71 P CA 0.093 63.106 63.100 -0.145 0.000 0.807 71 P CB 0.578 32.203 31.700 -0.125 0.000 1.150 72 D N 0.741 120.943 120.400 -0.330 0.000 3.058 72 D HA 0.138 4.781 4.640 0.004 0.000 0.272 72 D C 0.073 176.000 176.300 -0.622 0.000 1.350 72 D CA -0.054 53.668 54.000 -0.463 0.000 0.863 72 D CB 0.763 41.223 40.800 -0.568 0.000 1.064 72 D HN 0.068 nan 8.370 nan 0.000 0.488 73 V N -1.278 118.424 119.914 -0.355 0.000 2.495 73 V HA 0.504 4.627 4.120 0.004 0.000 0.298 73 V C -2.093 173.792 176.094 -0.349 0.000 1.031 73 V CA -1.880 60.255 62.300 -0.276 0.000 0.871 73 V CB 2.454 34.199 31.823 -0.131 0.000 0.988 73 V HN -0.193 nan 8.190 nan 0.000 0.432 74 P HA 0.274 nan 4.420 nan 0.000 0.245 74 P C 0.600 177.869 177.300 -0.051 0.000 1.206 74 P CA 0.813 63.822 63.100 -0.153 0.000 0.781 74 P CB 0.689 32.309 31.700 -0.134 0.000 0.994 75 G N 0.434 109.139 108.800 -0.158 0.000 2.718 75 G HA2 0.409 4.372 3.960 0.004 0.000 0.295 75 G HA3 0.409 4.372 3.960 0.004 0.000 0.295 75 G C -2.644 172.147 174.900 -0.181 0.000 1.421 75 G CA -1.129 43.907 45.100 -0.106 0.000 0.902 75 G HN -0.359 nan 8.290 nan 0.000 0.501 76 P HA -0.016 nan 4.420 nan 0.000 0.223 76 P C 1.572 178.836 177.300 -0.060 0.000 1.151 76 P CA 0.873 63.892 63.100 -0.136 0.000 0.787 76 P CB 0.471 32.115 31.700 -0.093 0.000 0.788 77 S N -0.526 115.162 115.700 -0.020 0.000 2.406 77 S HA -0.070 4.402 4.470 0.004 0.000 0.228 77 S C 0.909 175.522 174.600 0.020 0.000 1.020 77 S CA 1.107 59.311 58.200 0.006 0.000 0.965 77 S CB -0.432 62.782 63.200 0.024 0.000 0.798 77 S HN 0.180 nan 8.310 nan 0.000 0.488 78 D N 0.731 121.153 120.400 0.037 0.000 2.517 78 D HA 0.218 4.860 4.640 0.004 0.000 0.263 78 D C -2.896 173.461 176.300 0.095 0.000 1.233 78 D CA -1.837 52.221 54.000 0.097 0.000 0.849 78 D CB 1.124 42.018 40.800 0.156 0.000 1.261 78 D HN 0.023 nan 8.370 nan 0.000 0.516 79 P HA 0.095 nan 4.420 nan 0.000 0.214 79 P C 0.356 177.613 177.300 -0.072 0.000 1.826 79 P CA -0.407 62.629 63.100 -0.106 0.000 0.977 79 P CB -0.907 30.725 31.700 -0.113 0.000 1.930 80 Y N -0.543 119.742 120.300 -0.024 0.000 2.561 80 Y HA 0.157 4.710 4.550 0.005 0.000 0.291 80 Y C 1.157 177.056 175.900 -0.002 0.000 1.141 80 Y CA 0.307 58.401 58.100 -0.011 0.000 1.303 80 Y CB -0.840 37.616 38.460 -0.007 0.000 1.015 80 Y HN -0.066 nan 8.280 nan 0.000 0.547 81 L N 2.034 123.055 121.223 -0.336 0.000 2.700 81 L HA 0.261 4.604 4.340 0.004 0.000 0.234 81 L C 0.682 177.510 176.870 -0.069 0.000 1.156 81 L CA -0.435 54.310 54.840 -0.159 0.000 0.946 81 L CB -0.239 41.688 42.059 -0.221 0.000 1.216 81 L HN 0.137 nan 8.230 nan 0.000 0.493 82 R N 0.343 120.802 120.500 -0.067 0.000 2.694 82 R HA 0.266 4.608 4.340 0.004 0.000 0.268 82 R C -0.480 175.832 176.300 0.020 0.000 1.061 82 R CA -0.247 55.836 56.100 -0.027 0.000 1.133 82 R CB 0.569 30.839 30.300 -0.050 0.000 1.020 82 R HN 0.108 nan 8.270 nan 0.000 0.475 83 E N 0.107 120.345 120.200 0.063 0.000 2.232 83 E HA 0.140 4.492 4.350 0.004 0.000 0.265 83 E C -1.126 175.545 176.600 0.117 0.000 1.001 83 E CA -0.950 55.497 56.400 0.078 0.000 0.870 83 E CB 1.091 30.871 29.700 0.134 0.000 1.175 83 E HN 0.571 nan 8.360 nan 0.000 0.407 84 H N 0.897 119.969 119.070 0.004 0.000 2.556 84 H HA 0.288 4.840 4.556 -0.007 0.000 0.310 84 H C -1.307 173.987 175.328 -0.057 0.000 1.057 84 H CA -0.786 55.246 56.048 -0.026 0.000 1.264 84 H CB 0.474 30.225 29.762 -0.019 0.000 1.404 84 H HN 0.200 nan 8.280 nan 0.000 0.462 85 L N 5.705 126.591 121.223 -0.561 0.000 2.305 85 L HA 0.168 4.510 4.340 0.004 0.000 0.281 85 L C 0.224 176.788 176.870 -0.510 0.000 1.085 85 L CA 0.417 54.915 54.840 -0.569 0.000 0.813 85 L CB 0.511 42.032 42.059 -0.898 0.000 1.157 85 L HN 0.835 nan 8.230 nan 0.000 0.436 86 H N 3.684 122.617 119.070 -0.228 0.000 2.604 86 H HA 0.101 4.664 4.556 0.012 0.000 0.273 86 H C -0.916 174.410 175.328 -0.003 0.000 0.971 86 H CA 0.296 56.270 56.048 -0.123 0.000 1.249 86 H CB 0.823 30.539 29.762 -0.075 0.000 1.449 86 H HN 0.596 nan 8.280 nan 0.000 0.512 87 W N 0.874 122.111 121.300 -0.106 0.000 3.645 87 W HA 0.441 5.104 4.660 0.004 0.000 0.285 87 W C -2.250 174.229 176.519 -0.067 0.000 1.266 87 W CA -1.186 56.149 57.345 -0.017 0.000 1.212 87 W CB 0.524 30.088 29.460 0.173 0.000 1.306 87 W HN -0.210 nan 8.180 nan 0.000 0.552 88 I N 5.678 126.222 120.570 -0.044 0.000 2.548 88 I HA 0.417 4.589 4.170 0.004 0.000 0.287 88 I C -0.911 175.060 176.117 -0.244 0.000 1.103 88 I CA -1.123 60.061 61.300 -0.194 0.000 1.049 88 I CB 1.882 39.790 38.000 -0.153 0.000 1.232 88 I HN 0.009 nan 8.210 nan 0.000 0.429 89 V N 4.501 124.217 119.914 -0.329 0.000 2.487 89 V HA 0.529 4.651 4.120 0.004 0.000 0.298 89 V C -0.044 176.010 176.094 -0.066 0.000 1.028 89 V CA -0.396 61.764 62.300 -0.233 0.000 0.860 89 V CB 2.084 33.665 31.823 -0.403 0.000 0.991 89 V HN 0.783 nan 8.190 nan 0.000 0.427 90 T N 1.588 116.147 114.554 0.010 0.000 2.940 90 T HA 0.466 4.818 4.350 0.004 0.000 0.288 90 T C -0.407 174.350 174.700 0.094 0.000 1.045 90 T CA -0.164 61.974 62.100 0.062 0.000 1.018 90 T CB 0.976 69.876 68.868 0.054 0.000 1.151 90 T HN 0.854 nan 8.240 nan 0.000 0.529 91 D N 0.867 121.347 120.400 0.134 0.000 2.723 91 D HA -0.137 4.505 4.640 0.004 0.000 0.236 91 D C -0.329 176.220 176.300 0.414 0.000 1.138 91 D CA 0.675 54.807 54.000 0.220 0.000 0.676 91 D CB -1.476 39.321 40.800 -0.005 0.000 1.069 91 D HN 0.524 nan 8.370 nan 0.000 0.430 92 I N 0.427 121.205 120.570 0.347 0.000 2.396 92 I HA 0.126 4.298 4.170 0.004 0.000 0.289 92 I C -1.233 175.042 176.117 0.264 0.000 1.056 92 I CA -1.750 59.723 61.300 0.289 0.000 1.365 92 I CB 0.981 39.100 38.000 0.198 0.000 1.407 92 I HN -0.153 nan 8.210 nan 0.000 0.509 93 P HA -0.081 nan 4.420 nan 0.000 0.262 93 P C 1.065 178.337 177.300 -0.047 0.000 1.339 93 P CA 0.926 63.905 63.100 -0.201 0.000 0.706 93 P CB -0.200 31.366 31.700 -0.223 0.000 1.424 94 T N -4.479 110.017 114.554 -0.097 0.000 7.178 94 T HA -0.271 4.082 4.350 0.004 0.000 0.357 94 T C 0.725 175.367 174.700 -0.097 0.000 1.049 94 T CA 1.918 63.968 62.100 -0.084 0.000 2.323 94 T CB -2.579 66.255 68.868 -0.057 0.000 2.774 94 T HN 0.647 nan 8.240 nan 0.000 1.213 95 T N -1.468 113.017 114.554 -0.115 0.000 2.624 95 T HA 0.612 4.965 4.350 0.004 0.000 0.223 95 T C -0.300 174.414 174.700 0.023 0.000 0.992 95 T CA 0.256 62.299 62.100 -0.094 0.000 1.111 95 T CB 1.310 70.001 68.868 -0.294 0.000 2.611 95 T HN 0.782 nan 8.240 nan 0.000 0.489 96 D N -1.623 118.904 120.400 0.211 0.000 2.639 96 D HA 0.349 4.992 4.640 0.004 0.000 0.271 96 D C 0.956 177.347 176.300 0.152 0.000 1.254 96 D CA -0.069 54.005 54.000 0.124 0.000 0.810 96 D CB 0.725 41.581 40.800 0.094 0.000 1.351 96 D HN 0.442 nan 8.370 nan 0.000 0.427 97 S N -0.195 115.530 115.700 0.041 0.000 2.420 97 S HA -0.253 4.219 4.470 0.004 0.000 0.237 97 S C 1.810 176.436 174.600 0.045 0.000 1.023 97 S CA 1.470 59.686 58.200 0.027 0.000 0.991 97 S CB -1.081 62.116 63.200 -0.005 0.000 0.792 97 S HN 0.700 nan 8.310 nan 0.000 0.488 98 S N 1.161 116.845 115.700 -0.026 0.000 2.419 98 S HA 0.001 4.473 4.470 0.004 0.000 0.233 98 S C 1.259 175.729 174.600 -0.216 0.000 1.016 98 S CA 0.670 58.774 58.200 -0.161 0.000 0.974 98 S CB -0.943 62.060 63.200 -0.329 0.000 0.786 98 S HN 0.546 nan 8.310 nan 0.000 0.492 99 F N 2.340 122.312 119.950 0.038 0.000 2.797 99 F HA 0.417 4.948 4.527 0.006 0.000 0.302 99 F C 1.796 177.639 175.800 0.073 0.000 1.130 99 F CA -0.243 57.788 58.000 0.052 0.000 1.387 99 F CB -0.462 38.567 39.000 0.049 0.000 1.107 99 F HN 0.333 nan 8.300 nan 0.000 0.577 100 G N -0.211 108.708 108.800 0.199 0.000 2.531 100 G HA2 0.412 4.375 3.960 0.004 0.000 0.281 100 G HA3 0.412 4.375 3.960 0.004 0.000 0.281 100 G C -0.898 174.063 174.900 0.102 0.000 1.382 100 G CA -0.471 44.724 45.100 0.158 0.000 1.045 100 G HN -0.065 nan 8.290 nan 0.000 0.533 101 K N -0.045 120.399 120.400 0.074 0.000 2.274 101 K HA 0.350 4.672 4.320 0.004 0.000 0.262 101 K C -0.213 176.417 176.600 0.051 0.000 0.961 101 K CA -0.716 55.605 56.287 0.057 0.000 0.833 101 K CB 1.572 34.096 32.500 0.041 0.000 1.102 101 K HN 0.702 nan 8.250 nan 0.000 0.436 102 E N 2.056 122.300 120.200 0.074 0.000 2.328 102 E HA 0.041 4.394 4.350 0.004 0.000 0.265 102 E C 0.226 176.873 176.600 0.077 0.000 1.057 102 E CA -0.093 56.368 56.400 0.101 0.000 0.916 102 E CB 0.565 30.355 29.700 0.150 0.000 0.993 102 E HN 0.381 nan 8.360 nan 0.000 0.446 103 V N 4.628 124.578 119.914 0.060 0.000 2.581 103 V HA 0.030 4.152 4.120 0.004 0.000 0.240 103 V C 0.269 176.396 176.094 0.056 0.000 1.054 103 V CA 0.281 62.613 62.300 0.054 0.000 1.076 103 V CB 0.873 32.727 31.823 0.053 0.000 0.748 103 V HN 0.480 nan 8.190 nan 0.000 0.474 104 V N 1.671 121.623 119.914 0.063 0.000 2.444 104 V HA 0.427 4.549 4.120 0.004 0.000 0.294 104 V C 0.075 176.286 176.094 0.194 0.000 1.022 104 V CA -0.692 61.646 62.300 0.063 0.000 0.850 104 V CB 1.694 33.494 31.823 -0.038 0.000 0.992 104 V HN 0.495 nan 8.190 nan 0.000 0.426 105 S N 4.480 120.279 115.700 0.165 0.000 2.572 105 S HA 0.286 4.759 4.470 0.004 0.000 0.279 105 S C -0.373 174.339 174.600 0.187 0.000 1.341 105 S CA -0.251 58.075 58.200 0.210 0.000 1.043 105 S CB 0.229 63.495 63.200 0.110 0.000 0.887 105 S HN 0.670 nan 8.310 nan 0.000 0.516 106 Y N 1.600 121.867 120.300 -0.055 0.000 2.717 106 Y HA 0.161 4.715 4.550 0.007 0.000 0.330 106 Y C 0.511 176.343 175.900 -0.112 0.000 1.217 106 Y CA 0.428 58.332 58.100 -0.326 0.000 1.506 106 Y CB 0.330 38.335 38.460 -0.759 0.000 1.268 106 Y HN 0.877 nan 8.280 nan 0.000 0.561 107 E N 7.734 127.584 120.200 -0.584 0.000 2.176 107 E HA 0.313 4.666 4.350 0.004 0.000 0.267 107 E C -0.870 175.437 176.600 -0.489 0.000 0.893 107 E CA -1.108 55.073 56.400 -0.365 0.000 0.761 107 E CB 0.844 30.406 29.700 -0.230 0.000 1.133 107 E HN 0.788 nan 8.360 nan 0.000 0.409 108 M N 2.667 122.115 119.600 -0.254 0.000 2.243 108 M HA 0.428 4.910 4.480 0.004 0.000 0.341 108 M C -2.304 173.951 176.300 -0.074 0.000 1.130 108 M CA -1.535 53.674 55.300 -0.151 0.000 1.162 108 M CB 0.195 32.810 32.600 0.024 0.000 1.497 108 M HN 0.132 nan 8.290 nan 0.000 0.456 109 P HA 0.153 nan 4.420 nan 0.000 0.264 109 P C -1.045 176.167 177.300 -0.146 0.000 1.193 109 P CA 0.109 62.968 63.100 -0.401 0.000 0.763 109 P CB 0.426 31.507 31.700 -1.031 0.000 0.810 110 R N 3.460 123.955 120.500 -0.007 0.000 2.734 110 R HA 0.258 4.601 4.340 0.004 0.000 0.242 110 R C -2.572 173.718 176.300 -0.017 0.000 1.617 110 R CA -1.426 54.664 56.100 -0.015 0.000 1.572 110 R CB -0.051 30.245 30.300 -0.007 0.000 1.477 110 R HN 0.288 nan 8.270 nan 0.000 0.707 111 P HA 0.086 nan 4.420 nan 0.000 0.267 111 P C -0.607 176.541 177.300 -0.254 0.000 1.205 111 P CA -0.146 62.737 63.100 -0.362 0.000 0.765 111 P CB 0.841 32.125 31.700 -0.694 0.000 0.828 116 G N 5.575 114.463 108.800 0.146 0.000 2.645 116 G HA2 -0.223 3.740 3.960 0.004 0.000 0.246 116 G HA3 -0.223 3.740 3.960 0.004 0.000 0.246 116 G C -0.526 174.508 174.900 0.223 0.000 1.322 116 G CA -0.385 44.809 45.100 0.157 0.000 0.898 116 G HN 0.663 nan 8.290 nan 0.000 0.573 117 I N 1.607 122.306 120.570 0.215 0.000 2.331 117 I HA 0.376 4.548 4.170 0.004 0.000 0.292 117 I C 0.561 176.859 176.117 0.302 0.000 0.998 117 I CA -0.394 61.044 61.300 0.231 0.000 1.267 117 I CB 0.985 39.080 38.000 0.158 0.000 1.386 117 I HN 0.433 nan 8.210 nan 0.000 0.476 118 H N 5.698 124.805 119.070 0.062 0.000 2.529 118 H HA 0.489 5.047 4.556 0.003 0.000 0.348 118 H C -0.561 174.685 175.328 -0.136 0.000 1.152 118 H CA -1.145 54.846 56.048 -0.095 0.000 1.202 118 H CB 1.772 31.395 29.762 -0.232 0.000 1.562 118 H HN 0.415 nan 8.280 nan 0.000 0.515 119 R N 1.907 122.319 120.500 -0.145 0.000 2.265 119 R HA 0.182 4.525 4.340 0.004 0.000 0.314 119 R C -1.071 174.936 176.300 -0.489 0.000 1.053 119 R CA -0.296 55.739 56.100 -0.109 0.000 0.931 119 R CB 0.571 30.779 30.300 -0.152 0.000 1.024 119 R HN 0.352 nan 8.270 nan 0.000 0.457 120 F N 2.804 122.582 119.950 -0.286 0.000 2.332 120 F HA 0.268 4.795 4.527 0.001 0.000 0.368 120 F C -0.076 175.526 175.800 -0.330 0.000 1.110 120 F CA -0.764 56.918 58.000 -0.530 0.000 1.087 120 F CB 1.290 39.637 39.000 -1.088 0.000 1.235 120 F HN 0.100 nan 8.300 nan 0.000 0.470 121 V N 4.222 124.040 119.914 -0.161 0.000 2.483 121 V HA 0.401 4.524 4.120 0.004 0.000 0.295 121 V C -0.522 175.516 176.094 -0.093 0.000 1.035 121 V CA -0.927 61.382 62.300 0.015 0.000 0.896 121 V CB 1.432 33.253 31.823 -0.003 0.000 0.986 121 V HN 0.372 nan 8.190 nan 0.000 0.447 122 F N 4.954 125.017 119.950 0.188 0.000 2.449 122 F HA 0.742 5.272 4.527 0.005 0.000 0.342 122 F C -0.295 175.553 175.800 0.080 0.000 1.127 122 F CA -0.589 57.508 58.000 0.161 0.000 0.975 122 F CB 1.529 40.638 39.000 0.182 0.000 1.146 122 F HN 0.201 nan 8.300 nan 0.000 0.444 123 L N 4.391 125.718 121.223 0.173 0.000 2.362 123 L HA 0.642 4.984 4.340 0.004 0.000 0.271 123 L C -1.154 175.614 176.870 -0.169 0.000 1.002 123 L CA -0.745 54.065 54.840 -0.049 0.000 0.818 123 L CB 2.033 44.075 42.059 -0.029 0.000 1.298 123 L HN 0.457 nan 8.230 nan 0.000 0.420 124 L N 2.547 123.515 121.223 -0.424 0.000 2.341 124 L HA 0.711 5.054 4.340 0.004 0.000 0.278 124 L C -1.395 175.134 176.870 -0.570 0.000 1.005 124 L CA 0.112 54.772 54.840 -0.301 0.000 0.818 124 L CB 1.239 43.188 42.059 -0.183 0.000 1.259 124 L HN 0.294 nan 8.230 nan 0.000 0.418 125 F N 2.998 123.022 119.950 0.124 0.000 2.563 125 F HA 0.507 5.036 4.527 0.003 0.000 0.316 125 F C -0.093 175.826 175.800 0.198 0.000 1.076 125 F CA -0.833 57.237 58.000 0.116 0.000 0.921 125 F CB 1.689 40.728 39.000 0.064 0.000 1.209 125 F HN 0.294 nan 8.300 nan 0.000 0.462 126 K N 2.471 123.032 120.400 0.269 0.000 2.258 126 K HA 0.306 4.629 4.320 0.004 0.000 0.284 126 K C -0.580 175.982 176.600 -0.063 0.000 1.051 126 K CA -0.406 55.844 56.287 -0.062 0.000 0.923 126 K CB 0.727 33.183 32.500 -0.072 0.000 1.046 126 K HN 0.704 nan 8.250 nan 0.000 0.474 127 Q N 2.784 122.493 119.800 -0.152 0.000 2.354 127 Q HA 0.074 4.417 4.340 0.004 0.000 0.244 127 Q C 0.317 176.276 176.000 -0.068 0.000 0.969 127 Q CA -0.019 55.746 55.803 -0.064 0.000 0.885 127 Q CB 1.319 30.042 28.738 -0.025 0.000 1.241 127 Q HN 0.531 nan 8.270 nan 0.000 0.461 128 K N 0.578 120.951 120.400 -0.044 0.000 2.352 128 K HA 0.090 4.412 4.320 0.004 0.000 0.194 128 K C 0.098 176.678 176.600 -0.033 0.000 1.038 128 K CA 0.365 56.630 56.287 -0.037 0.000 1.023 128 K CB 0.609 33.087 32.500 -0.036 0.000 0.840 128 K HN 0.282 nan 8.250 nan 0.000 0.519 144 V N 1.159 121.121 119.914 0.081 0.000 2.899 144 V HA -0.085 4.038 4.120 0.004 0.000 0.293 144 V C 0.790 176.909 176.094 0.041 0.000 1.114 144 V CA 0.717 63.075 62.300 0.098 0.000 1.270 144 V CB -1.551 30.321 31.823 0.082 0.000 0.814 144 V HN 0.935 nan 8.190 nan 0.000 0.457 145 C N 6.852 126.188 119.300 0.059 0.000 2.601 145 C HA 0.263 4.726 4.460 0.004 0.000 0.409 145 C C 1.919 176.902 174.990 -0.012 0.000 1.293 145 C CA -0.576 58.454 59.018 0.021 0.000 2.101 145 C CB 0.246 28.007 27.740 0.034 0.000 2.639 145 C HN 0.913 nan 8.230 nan 0.000 0.592 146 R N 0.245 120.676 120.500 -0.116 0.000 2.200 146 R HA 0.020 4.362 4.340 0.004 0.000 0.208 146 R C -0.287 175.874 176.300 -0.231 0.000 1.033 146 R CA 0.467 56.385 56.100 -0.303 0.000 1.000 146 R CB 0.019 30.009 30.300 -0.517 0.000 0.906 146 R HN 0.704 nan 8.270 nan 0.000 0.462 147 D N 0.122 120.496 120.400 -0.044 0.000 2.264 147 D HA 0.183 4.825 4.640 0.004 0.000 0.250 147 D C 0.804 177.147 176.300 0.072 0.000 1.113 147 D CA 0.529 54.568 54.000 0.065 0.000 0.871 147 D CB 1.416 42.271 40.800 0.091 0.000 1.167 147 D HN 0.313 nan 8.370 nan 0.000 0.447 148 G N 2.414 111.264 108.800 0.084 0.000 2.176 148 G HA2 -0.299 3.664 3.960 0.004 0.000 0.252 148 G HA3 -0.299 3.664 3.960 0.004 0.000 0.252 148 G C 0.263 175.216 174.900 0.088 0.000 1.024 148 G CA -0.103 45.038 45.100 0.068 0.000 0.755 148 G HN 0.466 nan 8.290 nan 0.000 0.507 149 F N 0.925 120.842 119.950 -0.055 0.000 2.496 149 F HA 0.543 5.075 4.527 0.008 0.000 0.344 149 F C 0.419 176.193 175.800 -0.042 0.000 1.155 149 F CA -0.297 57.662 58.000 -0.068 0.000 1.302 149 F CB 0.802 39.724 39.000 -0.130 0.000 1.159 149 F HN 0.111 nan 8.300 nan 0.000 0.595 150 N N 3.348 121.668 118.700 -0.634 0.000 2.540 150 N HA 0.143 4.886 4.740 0.004 0.000 0.275 150 N C 0.110 175.274 175.510 -0.578 0.000 1.053 150 N CA -0.187 52.620 53.050 -0.405 0.000 0.876 150 N CB 1.619 39.962 38.487 -0.240 0.000 1.284 150 N HN 0.749 nan 8.380 nan 0.000 0.518 151 T N 2.695 117.090 114.554 -0.265 0.000 2.746 151 T HA -0.068 4.284 4.350 0.004 0.000 0.267 151 T C 1.792 176.453 174.700 -0.066 0.000 1.039 151 T CA 1.180 63.233 62.100 -0.078 0.000 1.142 151 T CB 0.151 69.118 68.868 0.165 0.000 0.866 151 T HN 0.481 nan 8.240 nan 0.000 0.444 152 R N 0.987 121.458 120.500 -0.048 0.000 2.096 152 R HA -0.097 4.245 4.340 0.004 0.000 0.240 152 R C 2.580 178.832 176.300 -0.079 0.000 1.139 152 R CA 1.514 57.592 56.100 -0.037 0.000 0.952 152 R CB -0.180 30.107 30.300 -0.021 0.000 0.854 152 R HN 0.402 nan 8.270 nan 0.000 0.436 153 K N -0.309 120.022 120.400 -0.116 0.000 2.026 153 K HA -0.157 4.165 4.320 0.004 0.000 0.208 153 K C 1.950 178.475 176.600 -0.125 0.000 1.048 153 K CA 1.456 57.671 56.287 -0.120 0.000 0.929 153 K CB -0.305 32.119 32.500 -0.128 0.000 0.713 153 K HN 0.087 nan 8.250 nan 0.000 0.439 154 F N 2.349 122.107 119.950 -0.320 0.000 2.134 154 F HA -0.254 4.278 4.527 0.007 0.000 0.299 154 F C 2.477 178.141 175.800 -0.226 0.000 1.097 154 F CA 2.056 59.894 58.000 -0.271 0.000 1.264 154 F CB -0.541 38.259 39.000 -0.333 0.000 1.001 154 F HN 0.087 nan 8.300 nan 0.000 0.479 155 T N -2.744 111.736 114.554 -0.122 0.000 2.821 155 T HA -0.206 4.147 4.350 0.004 0.000 0.267 155 T C 1.920 176.474 174.700 -0.243 0.000 1.046 155 T CA 1.387 63.312 62.100 -0.291 0.000 1.139 155 T CB -0.933 67.689 68.868 -0.409 0.000 0.871 155 T HN 0.371 nan 8.240 nan 0.000 0.454 156 Q N 1.009 120.706 119.800 -0.171 0.000 2.050 156 Q HA -0.134 4.208 4.340 0.004 0.000 0.202 156 Q C 2.687 178.586 176.000 -0.167 0.000 0.980 156 Q CA 2.039 57.762 55.803 -0.134 0.000 0.840 156 Q CB -0.988 27.692 28.738 -0.095 0.000 0.898 156 Q HN 0.930 nan 8.270 nan 0.000 0.424 157 E N 0.519 120.591 120.200 -0.213 0.000 2.153 157 E HA -0.038 4.314 4.350 0.004 0.000 0.194 157 E C 1.550 177.986 176.600 -0.274 0.000 0.988 157 E CA 1.137 57.402 56.400 -0.225 0.000 0.811 157 E CB -0.367 29.193 29.700 -0.232 0.000 0.746 157 E HN 0.653 nan 8.360 nan 0.000 0.466 158 N N -0.187 118.285 118.700 -0.381 0.000 2.235 158 N HA 0.086 4.828 4.740 0.004 0.000 0.209 158 N C 0.409 175.777 175.510 -0.237 0.000 1.122 158 N CA 0.830 53.666 53.050 -0.357 0.000 0.845 158 N CB 0.852 38.998 38.487 -0.568 0.000 1.004 158 N HN 0.505 nan 8.380 nan 0.000 0.499 159 E N 0.747 120.833 120.200 -0.189 0.000 2.228 159 E HA -0.189 4.163 4.350 0.004 0.000 0.213 159 E C 0.644 177.181 176.600 -0.106 0.000 1.282 159 E CA 0.681 57.007 56.400 -0.123 0.000 0.707 159 E CB -2.594 27.052 29.700 -0.091 0.000 1.150 159 E HN 0.466 nan 8.360 nan 0.000 0.362 160 L N -0.723 120.415 121.223 -0.142 0.000 2.607 160 L HA 0.465 4.808 4.340 0.004 0.000 0.228 160 L C 1.975 178.865 176.870 0.033 0.000 1.123 160 L CA 0.577 55.358 54.840 -0.099 0.000 0.890 160 L CB -0.120 41.763 42.059 -0.294 0.000 1.103 160 L HN 1.232 nan 8.230 nan 0.000 0.468 161 G N 0.732 109.543 108.800 0.018 0.000 2.601 161 G HA2 -0.291 3.672 3.960 0.004 0.000 0.252 161 G HA3 -0.291 3.672 3.960 0.004 0.000 0.252 161 G C -0.316 174.693 174.900 0.183 0.000 1.294 161 G CA -0.475 44.677 45.100 0.087 0.000 0.912 161 G HN 0.057 nan 8.290 nan 0.000 0.574 162 L N 1.714 123.041 121.223 0.174 0.000 2.421 162 L HA 0.421 4.763 4.340 0.004 0.000 0.263 162 L C -1.607 175.281 176.870 0.029 0.000 1.122 162 L CA -1.782 53.148 54.840 0.149 0.000 0.804 162 L CB 1.132 43.256 42.059 0.110 0.000 1.150 162 L HN 0.371 nan 8.230 nan 0.000 0.457 163 P HA -0.063 nan 4.420 nan 0.000 0.268 163 P C 0.411 177.265 177.300 -0.744 0.000 1.208 163 P CA -0.132 62.361 63.100 -1.012 0.000 0.777 163 P CB 0.553 31.320 31.700 -1.555 0.000 0.875 164 V N -1.190 118.441 119.914 -0.472 0.000 3.644 164 V HA 0.648 4.771 4.120 0.004 0.000 0.267 164 V C 0.431 176.491 176.094 -0.058 0.000 1.277 164 V CA 0.706 62.925 62.300 -0.136 0.000 1.096 164 V CB -0.681 31.160 31.823 0.030 0.000 0.828 164 V HN 0.612 nan 8.190 nan 0.000 0.446 165 A N -0.588 122.113 122.820 -0.198 0.000 2.597 165 A HA 0.964 5.287 4.320 0.004 0.000 0.292 165 A C -0.830 176.733 177.584 -0.034 0.000 1.057 165 A CA -0.040 52.008 52.037 0.019 0.000 0.674 165 A CB 1.186 20.169 19.000 -0.027 0.000 1.278 165 A HN 1.781 nan 8.150 nan 0.000 0.416 166 A N -0.380 122.544 122.820 0.173 0.000 2.605 166 A HA 0.883 5.205 4.320 0.004 0.000 0.294 166 A C -1.530 176.200 177.584 0.244 0.000 1.062 166 A CA -0.041 52.104 52.037 0.179 0.000 0.682 166 A CB 1.143 20.270 19.000 0.211 0.000 1.278 166 A HN 2.341 nan 8.150 nan 0.000 0.410 167 V N 1.360 121.454 119.914 0.300 0.000 3.120 167 V HA 0.888 5.011 4.120 0.004 0.000 0.303 167 V C -1.993 174.415 176.094 0.523 0.000 1.238 167 V CA -0.583 61.917 62.300 0.333 0.000 1.008 167 V CB 2.197 34.122 31.823 0.169 0.000 1.064 167 V HN 1.796 nan 8.190 nan 0.000 0.434 168 F N 4.085 124.205 119.950 0.282 0.000 2.631 168 F HA 0.923 5.452 4.527 0.003 0.000 0.308 168 F C -1.419 174.600 175.800 0.366 0.000 1.097 168 F CA -1.501 56.681 58.000 0.304 0.000 0.952 168 F CB 1.487 40.579 39.000 0.153 0.000 1.307 168 F HN 0.548 nan 8.300 nan 0.000 0.450 169 F N 0.330 120.448 119.950 0.280 0.000 2.579 169 F HA 0.689 5.217 4.527 0.002 0.000 0.324 169 F C -1.004 174.987 175.800 0.318 0.000 1.058 169 F CA -1.197 56.889 58.000 0.143 0.000 0.944 169 F CB 1.175 40.282 39.000 0.178 0.000 1.245 169 F HN 0.450 nan 8.300 nan 0.000 0.477 170 N N 0.869 119.834 118.700 0.442 0.000 2.473 170 N HA 0.496 5.238 4.740 0.004 0.000 0.291 170 N C -1.498 174.285 175.510 0.454 0.000 1.083 170 N CA -0.167 53.110 53.050 0.378 0.000 0.951 170 N CB 1.755 40.404 38.487 0.270 0.000 1.164 170 N HN 0.899 nan 8.380 nan 0.000 0.480 171 C N 1.616 121.169 119.300 0.421 0.000 2.891 171 C HA 0.465 4.927 4.460 0.004 0.000 0.342 171 C C -1.267 173.872 174.990 0.247 0.000 1.126 171 C CA -0.464 58.766 59.018 0.353 0.000 1.322 171 C CB 0.916 28.889 27.740 0.389 0.000 1.763 171 C HN 0.880 nan 8.230 nan 0.000 0.491 172 Q N 4.396 124.293 119.800 0.161 0.000 2.528 172 Q HA 0.635 4.978 4.340 0.004 0.000 0.289 172 Q C -0.752 175.288 176.000 0.066 0.000 1.091 172 Q CA -0.898 54.962 55.803 0.095 0.000 0.797 172 Q CB 1.287 30.092 28.738 0.110 0.000 1.466 172 Q HN 0.874 nan 8.270 nan 0.000 0.436 173 R N -0.399 120.117 120.500 0.027 0.000 2.679 173 R HA 0.372 4.715 4.340 0.004 0.000 0.268 173 R C 0.151 176.473 176.300 0.037 0.000 1.044 173 R CA 0.296 56.406 56.100 0.017 0.000 1.105 173 R CB -0.080 30.220 30.300 0.000 0.000 0.989 173 R HN 0.764 nan 8.270 nan 0.000 0.447 174 E N 0.000 120.210 120.200 0.017 0.000 2.725 174 E HA 0.000 4.353 4.350 0.004 0.000 0.291 174 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 174 E CB 0.000 29.667 29.700 -0.056 0.000 0.812 174 E HN 0.000 nan 8.360 nan 0.000 0.440