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 1rcy_1_A DATA FIRST_RESID 5 DATA SEQUENCE TTWKEATLPQ VKAMLEKDDG KVSGDTVTYS GKTVHVVAAA VLPGFPFPSF DATA SEQUENCE EVHDKKNPTL EIPAGATVDV TFINTNKGFG HSFDITKKGP PYAVMPVIDP DATA SEQUENCE IVAGTGFSPV PKDGKFGYTD FTWHPTAGTY YYVCQIPGHA ATGMFGKIVV DATA SEQUENCE K 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.615 174.700 -0.141 0.000 1.109 5 T CA 0.000 62.041 62.100 -0.098 0.000 1.349 5 T CB 0.000 68.695 68.868 -0.288 0.000 0.612 6 T N 1.167 115.563 114.554 -0.264 0.000 2.733 6 T HA 0.637 5.056 4.350 0.116 0.000 0.294 6 T C -0.817 173.683 174.700 -0.333 0.000 0.956 6 T CA -0.489 61.506 62.100 -0.175 0.000 0.987 6 T CB -0.064 68.740 68.868 -0.108 0.000 0.920 6 T HN 0.442 nan 8.240 nan 0.000 0.470 7 W N 2.335 123.613 121.300 -0.037 0.000 2.512 7 W HA 0.593 5.320 4.660 0.113 0.000 0.335 7 W C 0.465 176.883 176.519 -0.169 0.000 1.088 7 W CA -1.004 56.288 57.345 -0.088 0.000 1.236 7 W CB 1.452 30.906 29.460 -0.010 0.000 1.307 7 W HN 0.539 nan 8.180 nan 0.000 0.567 8 K N 1.431 121.748 120.400 -0.138 0.000 2.352 8 K HA 0.530 4.920 4.320 0.116 0.000 0.240 8 K C -0.659 175.895 176.600 -0.076 0.000 1.017 8 K CA -1.213 54.923 56.287 -0.252 0.000 0.851 8 K CB 1.850 33.976 32.500 -0.624 0.000 1.261 8 K HN 0.215 nan 8.250 nan 0.000 0.451 9 E N 0.472 120.739 120.200 0.112 0.000 2.212 9 E HA 0.579 4.998 4.350 0.116 0.000 0.268 9 E C -1.189 175.634 176.600 0.371 0.000 0.902 9 E CA -0.796 55.749 56.400 0.242 0.000 0.779 9 E CB 2.156 31.933 29.700 0.129 0.000 1.172 9 E HN 0.679 nan 8.360 nan 0.000 0.409 10 A N 1.503 124.545 122.820 0.370 0.000 2.475 10 A HA 0.648 5.037 4.320 0.116 0.000 0.301 10 A C 0.058 177.780 177.584 0.230 0.000 1.059 10 A CA -0.697 51.495 52.037 0.258 0.000 0.710 10 A CB 1.114 20.181 19.000 0.112 0.000 1.288 10 A HN 0.587 nan 8.150 nan 0.000 0.408 11 T N 0.117 114.765 114.554 0.157 0.000 2.788 11 T HA 0.351 4.771 4.350 0.116 0.000 0.280 11 T C 1.290 176.119 174.700 0.216 0.000 0.984 11 T CA -0.533 61.662 62.100 0.158 0.000 0.972 11 T CB 0.426 69.347 68.868 0.088 0.000 1.039 11 T HN 0.652 nan 8.240 nan 0.000 0.530 12 L N 1.530 122.902 121.223 0.248 0.000 2.012 12 L HA 0.003 4.413 4.340 0.116 0.000 0.210 12 L C -0.466 176.442 176.870 0.063 0.000 1.073 12 L CA 2.183 57.146 54.840 0.205 0.000 0.748 12 L CB -2.018 40.169 42.059 0.214 0.000 0.891 12 L HN 0.589 nan 8.230 nan 0.000 0.431 13 P HA -0.201 nan 4.420 nan 0.000 0.218 13 P C 1.489 178.779 177.300 -0.016 0.000 1.148 13 P CA 1.433 64.538 63.100 0.010 0.000 0.822 13 P CB -0.047 31.661 31.700 0.014 0.000 0.784 14 Q N -0.392 119.403 119.800 -0.009 0.000 2.079 14 Q HA -0.069 4.341 4.340 0.116 0.000 0.200 14 Q C 2.368 178.302 176.000 -0.110 0.000 0.974 14 Q CA 1.152 56.923 55.803 -0.052 0.000 0.840 14 Q CB -0.559 28.160 28.738 -0.032 0.000 0.898 14 Q HN 0.095 nan 8.270 nan 0.000 0.430 15 V N 1.059 120.918 119.914 -0.093 0.000 2.287 15 V HA -0.282 3.908 4.120 0.116 0.000 0.248 15 V C 2.035 178.036 176.094 -0.154 0.000 1.053 15 V CA 1.833 64.035 62.300 -0.163 0.000 1.027 15 V CB -0.396 31.298 31.823 -0.216 0.000 0.646 15 V HN 0.205 nan 8.190 nan 0.000 0.447 16 K N 0.561 120.894 120.400 -0.112 0.000 2.063 16 K HA -0.111 4.279 4.320 0.116 0.000 0.208 16 K C 2.198 178.740 176.600 -0.098 0.000 1.048 16 K CA 1.662 57.893 56.287 -0.094 0.000 0.928 16 K CB -0.903 31.561 32.500 -0.060 0.000 0.713 16 K HN 0.479 nan 8.250 nan 0.000 0.442 17 A N 0.274 123.038 122.820 -0.093 0.000 1.902 17 A HA -0.167 4.222 4.320 0.116 0.000 0.217 17 A C 2.140 179.654 177.584 -0.117 0.000 1.181 17 A CA 1.786 53.767 52.037 -0.093 0.000 0.623 17 A CB -0.442 18.510 19.000 -0.080 0.000 0.818 17 A HN 0.236 nan 8.150 nan 0.000 0.443 18 M N -0.709 118.801 119.600 -0.149 0.000 2.132 18 M HA -0.034 4.516 4.480 0.116 0.000 0.263 18 M C 2.070 178.279 176.300 -0.150 0.000 1.065 18 M CA 1.114 56.313 55.300 -0.168 0.000 1.122 18 M CB -0.486 31.969 32.600 -0.242 0.000 1.365 18 M HN 0.349 nan 8.290 nan 0.000 0.411 19 L N 0.571 121.703 121.223 -0.152 0.000 2.127 19 L HA -0.221 4.189 4.340 0.116 0.000 0.211 19 L C 2.337 179.106 176.870 -0.167 0.000 1.089 19 L CA 1.457 56.206 54.840 -0.151 0.000 0.757 19 L CB -0.763 41.209 42.059 -0.146 0.000 0.899 19 L HN 0.455 nan 8.230 nan 0.000 0.434 20 E N -0.702 119.406 120.200 -0.152 0.000 2.502 20 E HA -0.111 4.309 4.350 0.116 0.000 0.194 20 E C 1.136 177.657 176.600 -0.132 0.000 1.062 20 E CA 0.185 56.488 56.400 -0.162 0.000 0.867 20 E CB 0.062 29.690 29.700 -0.120 0.000 0.888 20 E HN 0.287 nan 8.360 nan 0.000 0.510 21 K N 1.403 121.733 120.400 -0.116 0.000 2.444 21 K HA 0.044 4.434 4.320 0.116 0.000 0.193 21 K C 0.239 176.820 176.600 -0.032 0.000 1.024 21 K CA 0.071 56.303 56.287 -0.092 0.000 1.077 21 K CB -0.035 32.393 32.500 -0.120 0.000 0.833 21 K HN 0.228 nan 8.250 nan 0.000 0.517 22 D N 2.711 123.102 120.400 -0.015 0.000 2.371 22 D HA -0.053 4.657 4.640 0.116 0.000 0.256 22 D C -0.465 175.955 176.300 0.201 0.000 1.193 22 D CA 0.084 54.162 54.000 0.130 0.000 0.881 22 D CB 0.876 41.754 40.800 0.130 0.000 1.143 22 D HN 0.119 nan 8.370 nan 0.000 0.473 23 D N 2.164 122.720 120.400 0.260 0.000 2.561 23 D HA 0.236 4.946 4.640 0.116 0.000 0.232 23 D C 0.714 177.029 176.300 0.025 0.000 1.198 23 D CA -0.727 53.377 54.000 0.174 0.000 0.826 23 D CB 0.372 41.271 40.800 0.166 0.000 0.992 23 D HN 0.266 nan 8.370 nan 0.000 0.490 24 G N -0.264 108.401 108.800 -0.226 0.000 2.502 24 G HA2 0.505 4.535 3.960 0.116 0.000 0.305 24 G HA3 0.505 4.535 3.960 0.116 0.000 0.305 24 G C -0.587 173.962 174.900 -0.586 0.000 1.190 24 G CA -0.877 43.706 45.100 -0.862 0.000 0.933 24 G HN -0.021 nan 8.290 nan 0.000 0.503 25 K N -0.031 120.052 120.400 -0.528 0.000 2.323 25 K HA 0.454 4.844 4.320 0.116 0.000 0.259 25 K C 0.011 176.385 176.600 -0.377 0.000 0.947 25 K CA -0.568 55.482 56.287 -0.396 0.000 0.819 25 K CB 1.671 34.040 32.500 -0.219 0.000 1.109 25 K HN 0.505 nan 8.250 nan 0.000 0.429 26 V N 0.047 119.736 119.914 -0.376 0.000 2.607 26 V HA 0.724 4.913 4.120 0.116 0.000 0.289 26 V C -0.419 175.603 176.094 -0.121 0.000 1.053 26 V CA -0.219 61.944 62.300 -0.230 0.000 0.996 26 V CB 1.619 33.334 31.823 -0.181 0.000 0.995 26 V HN 0.576 nan 8.190 nan 0.000 0.476 27 S N 3.309 118.964 115.700 -0.075 0.000 2.680 27 S HA 0.719 5.259 4.470 0.116 0.000 0.262 27 S C 0.422 175.012 174.600 -0.016 0.000 1.138 27 S CA 0.223 58.398 58.200 -0.041 0.000 1.072 27 S CB 0.722 63.898 63.200 -0.040 0.000 1.097 27 S HN 2.120 nan 8.310 nan 0.000 0.468 28 G N 3.398 112.196 108.800 -0.004 0.000 2.561 28 G HA2 -0.243 3.787 3.960 0.116 0.000 0.289 28 G HA3 -0.243 3.787 3.960 0.116 0.000 0.289 28 G C -0.387 174.526 174.900 0.021 0.000 1.169 28 G CA 0.485 45.591 45.100 0.011 0.000 0.980 28 G HN 0.642 nan 8.290 nan 0.000 0.550 29 D N 1.866 122.284 120.400 0.030 0.000 2.738 29 D HA 0.392 5.102 4.640 0.116 0.000 0.246 29 D C 0.083 176.413 176.300 0.051 0.000 1.270 29 D CA 0.607 54.635 54.000 0.046 0.000 0.833 29 D CB 0.409 41.238 40.800 0.049 0.000 1.040 29 D HN 0.289 nan 8.370 nan 0.000 0.487 30 T N -0.013 114.559 114.554 0.030 0.000 2.893 30 T HA 0.371 4.790 4.350 0.116 0.000 0.293 30 T C -0.250 174.440 174.700 -0.016 0.000 1.027 30 T CA -0.498 61.621 62.100 0.031 0.000 0.988 30 T CB 2.895 71.778 68.868 0.024 0.000 1.043 30 T HN -0.260 nan 8.240 nan 0.000 0.461 31 V N 3.074 122.984 119.914 -0.006 0.000 2.407 31 V HA 0.490 4.680 4.120 0.116 0.000 0.291 31 V C 0.014 176.012 176.094 -0.160 0.000 1.018 31 V CA -0.714 61.497 62.300 -0.148 0.000 0.842 31 V CB 1.716 33.470 31.823 -0.115 0.000 0.996 31 V HN 0.993 nan 8.190 nan 0.000 0.426 32 T N 5.133 119.525 114.554 -0.269 0.000 2.771 32 T HA 0.642 5.061 4.350 0.116 0.000 0.281 32 T C -0.812 173.702 174.700 -0.309 0.000 0.982 32 T CA -0.147 61.858 62.100 -0.158 0.000 0.978 32 T CB 0.555 69.372 68.868 -0.085 0.000 0.930 32 T HN 0.415 nan 8.240 nan 0.000 0.447 33 Y N 1.365 121.654 120.300 -0.019 0.000 2.457 33 Y HA 0.633 5.249 4.550 0.111 0.000 0.333 33 Y C 0.864 176.751 175.900 -0.022 0.000 1.119 33 Y CA -0.821 57.268 58.100 -0.019 0.000 1.143 33 Y CB 1.700 40.147 38.460 -0.021 0.000 1.230 33 Y HN 0.722 nan 8.280 nan 0.000 0.469 34 S N -0.049 115.726 115.700 0.125 0.000 2.579 34 S HA 0.922 5.462 4.470 0.116 0.000 0.272 34 S C -0.399 174.232 174.600 0.051 0.000 1.141 34 S CA -0.419 57.818 58.200 0.061 0.000 0.843 34 S CB 1.818 65.033 63.200 0.025 0.000 1.122 34 S HN 1.648 nan 8.310 nan 0.000 0.468 35 G N 0.323 109.138 108.800 0.025 0.000 2.525 35 G HA2 0.394 4.424 3.960 0.116 0.000 0.685 35 G HA3 0.394 4.424 3.960 0.116 0.000 0.685 35 G C 0.271 175.168 174.900 -0.005 0.000 1.290 35 G CA 0.353 45.462 45.100 0.016 0.000 0.915 35 G HN 1.431 nan 8.290 nan 0.000 0.548 36 K N -1.305 119.090 120.400 -0.008 0.000 2.025 36 K HA 0.442 4.832 4.320 0.116 0.000 0.207 36 K C 1.448 178.013 176.600 -0.058 0.000 1.049 36 K CA 2.457 58.729 56.287 -0.024 0.000 0.933 36 K CB -0.413 32.081 32.500 -0.010 0.000 0.714 36 K HN 1.527 nan 8.250 nan 0.000 0.438 37 T N 0.868 115.385 114.554 -0.062 0.000 2.812 37 T HA 0.526 4.946 4.350 0.116 0.000 0.282 37 T C -0.540 174.051 174.700 -0.180 0.000 0.990 37 T CA -0.123 61.885 62.100 -0.154 0.000 0.960 37 T CB 1.346 70.129 68.868 -0.142 0.000 0.948 37 T HN 0.545 nan 8.240 nan 0.000 0.438 38 V N 0.619 120.361 119.914 -0.285 0.000 2.715 38 V HA 0.648 4.838 4.120 0.116 0.000 0.310 38 V C -0.818 175.019 176.094 -0.428 0.000 1.054 38 V CA -0.867 61.318 62.300 -0.192 0.000 0.928 38 V CB 1.705 33.468 31.823 -0.100 0.000 1.007 38 V HN 0.903 nan 8.190 nan 0.000 0.437 39 H N 2.637 121.695 119.070 -0.019 0.000 2.638 39 H HA 0.566 5.192 4.556 0.116 0.000 0.317 39 H C -1.041 174.267 175.328 -0.034 0.000 1.006 39 H CA -0.413 55.597 56.048 -0.063 0.000 1.222 39 H CB 2.006 31.751 29.762 -0.028 0.000 1.419 39 H HN 0.605 nan 8.280 nan 0.000 0.489 40 V N 4.579 124.418 119.914 -0.125 0.000 2.394 40 V HA 0.166 4.356 4.120 0.116 0.000 0.282 40 V C 0.223 176.228 176.094 -0.149 0.000 1.031 40 V CA -0.676 61.536 62.300 -0.147 0.000 0.881 40 V CB 1.737 33.338 31.823 -0.370 0.000 0.982 40 V HN 0.452 nan 8.190 nan 0.000 0.451 41 V N 4.661 124.531 119.914 -0.074 0.000 2.349 41 V HA 0.760 4.950 4.120 0.116 0.000 0.284 41 V C 0.292 176.312 176.094 -0.123 0.000 1.014 41 V CA -0.469 61.762 62.300 -0.116 0.000 0.826 41 V CB 1.299 33.070 31.823 -0.086 0.000 1.009 41 V HN 0.951 nan 8.190 nan 0.000 0.431 42 A N 3.960 126.670 122.820 -0.182 0.000 2.340 42 A HA 1.012 5.402 4.320 0.116 0.000 0.331 42 A C -0.061 177.553 177.584 0.050 0.000 1.140 42 A CA -0.267 51.710 52.037 -0.100 0.000 0.801 42 A CB 1.667 20.470 19.000 -0.329 0.000 1.234 42 A HN 1.330 nan 8.150 nan 0.000 0.469 43 A N 0.473 123.355 122.820 0.103 0.000 2.435 43 A HA 0.794 5.184 4.320 0.116 0.000 0.304 43 A C -0.134 177.559 177.584 0.183 0.000 1.064 43 A CA -0.018 52.039 52.037 0.034 0.000 0.727 43 A CB 1.333 20.269 19.000 -0.106 0.000 1.284 43 A HN 2.217 nan 8.150 nan 0.000 0.415 44 A N 1.199 124.088 122.820 0.115 0.000 2.269 44 A HA 0.560 4.949 4.320 0.116 0.000 0.302 44 A C 0.293 177.814 177.584 -0.105 0.000 1.266 44 A CA -0.048 51.994 52.037 0.008 0.000 0.894 44 A CB -0.617 18.404 19.000 0.035 0.000 1.147 44 A HN 2.091 nan 8.150 nan 0.000 0.537 45 V N 3.384 123.200 119.914 -0.165 0.000 5.702 45 V HA -0.219 3.971 4.120 0.116 0.000 0.268 45 V C 0.382 176.494 176.094 0.030 0.000 0.689 45 V CA 0.630 62.902 62.300 -0.047 0.000 0.965 45 V CB -2.134 29.720 31.823 0.050 0.000 1.107 45 V HN 0.736 nan 8.190 nan 0.000 0.434 46 L N 4.808 126.019 121.223 -0.019 0.000 2.439 46 L HA 0.337 4.747 4.340 0.116 0.000 0.269 46 L C -1.513 175.504 176.870 0.245 0.000 1.179 46 L CA -1.565 53.304 54.840 0.049 0.000 0.828 46 L CB 0.549 42.590 42.059 -0.031 0.000 1.106 46 L HN 0.292 nan 8.230 nan 0.000 0.467 47 P HA -0.022 nan 4.420 nan 0.000 0.261 47 P C 0.675 178.074 177.300 0.166 0.000 1.173 47 P CA 1.077 64.267 63.100 0.150 0.000 0.760 47 P CB 0.578 32.335 31.700 0.094 0.000 0.783 48 G N 1.510 110.369 108.800 0.099 0.000 2.241 48 G HA2 -0.254 3.776 3.960 0.116 0.000 0.244 48 G HA3 -0.254 3.776 3.960 0.116 0.000 0.244 48 G C 0.060 174.905 174.900 -0.092 0.000 0.998 48 G CA -0.520 44.565 45.100 -0.025 0.000 0.621 48 G HN 0.405 nan 8.290 nan 0.000 0.519 49 F N 2.035 121.999 119.950 0.023 0.000 2.370 49 F HA 0.595 5.188 4.527 0.110 0.000 0.319 49 F C -1.421 174.396 175.800 0.028 0.000 1.129 49 F CA -1.995 56.017 58.000 0.020 0.000 1.109 49 F CB 0.545 39.553 39.000 0.015 0.000 1.262 49 F HN -0.145 nan 8.300 nan 0.000 0.534 50 P HA 0.036 nan 4.420 nan 0.000 0.269 50 P C -1.217 176.148 177.300 0.108 0.000 1.209 50 P CA -0.017 63.158 63.100 0.126 0.000 0.776 50 P CB 0.332 32.080 31.700 0.080 0.000 0.876 51 F N 4.162 124.079 119.950 -0.056 0.000 2.444 51 F HA 0.576 5.178 4.527 0.126 0.000 0.342 51 F C -2.278 173.422 175.800 -0.167 0.000 1.121 51 F CA -2.229 55.685 58.000 -0.144 0.000 0.997 51 F CB 1.302 40.210 39.000 -0.152 0.000 1.130 51 F HN 0.214 nan 8.300 nan 0.000 0.454 52 P HA 0.554 nan 4.420 nan 0.000 0.299 52 P C -1.881 175.047 177.300 -0.620 0.000 1.323 52 P CA -0.480 61.889 63.100 -1.218 0.000 0.896 52 P CB 2.051 32.711 31.700 -1.733 0.000 1.081 53 S N 0.730 116.099 115.700 -0.550 0.000 2.611 53 S HA 0.695 5.235 4.470 0.116 0.000 0.268 53 S C -1.315 173.059 174.600 -0.376 0.000 1.156 53 S CA -0.747 57.236 58.200 -0.363 0.000 0.817 53 S CB 0.721 63.840 63.200 -0.135 0.000 1.122 53 S HN 0.151 nan 8.310 nan 0.000 0.466 54 F N 0.815 120.766 119.950 0.002 0.000 2.450 54 F HA 0.729 5.315 4.527 0.099 0.000 0.332 54 F C 0.318 176.116 175.800 -0.003 0.000 1.093 54 F CA -0.414 57.645 58.000 0.099 0.000 1.003 54 F CB 1.823 41.039 39.000 0.360 0.000 1.151 54 F HN 0.593 nan 8.300 nan 0.000 0.474 55 E N 1.431 121.697 120.200 0.109 0.000 2.199 55 E HA 0.659 5.079 4.350 0.116 0.000 0.265 55 E C -1.379 175.208 176.600 -0.021 0.000 0.882 55 E CA -0.479 55.846 56.400 -0.124 0.000 0.759 55 E CB 2.058 31.433 29.700 -0.542 0.000 1.148 55 E HN 0.269 nan 8.360 nan 0.000 0.412 56 V N 4.288 124.215 119.914 0.023 0.000 2.525 56 V HA 0.257 4.446 4.120 0.116 0.000 0.299 56 V C 0.018 176.191 176.094 0.130 0.000 1.034 56 V CA -0.742 61.594 62.300 0.061 0.000 0.863 56 V CB 1.409 33.285 31.823 0.088 0.000 0.999 56 V HN 0.890 nan 8.190 nan 0.000 0.423 57 H N 3.759 122.823 119.070 -0.010 0.000 2.770 57 H HA -0.180 4.445 4.556 0.115 0.000 0.309 57 H C 0.952 176.281 175.328 0.003 0.000 1.206 57 H CA 1.190 57.233 56.048 -0.010 0.000 1.147 57 H CB -0.636 29.114 29.762 -0.019 0.000 1.422 57 H HN 1.063 nan 8.280 nan 0.000 0.420 58 D N -1.333 119.092 120.400 0.042 0.000 3.079 58 D HA -0.161 4.548 4.640 0.116 0.000 0.214 58 D C -0.294 176.109 176.300 0.170 0.000 1.145 58 D CA 1.442 55.498 54.000 0.095 0.000 0.958 58 D CB -0.167 40.724 40.800 0.152 0.000 1.117 58 D HN 0.463 nan 8.370 nan 0.000 0.416 59 K N 0.562 121.024 120.400 0.103 0.000 2.203 59 K HA 0.360 4.749 4.320 0.116 0.000 0.251 59 K C 0.279 176.930 176.600 0.085 0.000 0.944 59 K CA -0.670 55.703 56.287 0.143 0.000 0.829 59 K CB 1.811 34.387 32.500 0.127 0.000 1.125 59 K HN 0.031 nan 8.250 nan 0.000 0.430 60 K N 2.720 123.212 120.400 0.153 0.000 2.312 60 K HA 0.045 4.435 4.320 0.116 0.000 0.287 60 K C -0.439 176.232 176.600 0.119 0.000 1.062 60 K CA -0.026 56.336 56.287 0.123 0.000 0.934 60 K CB 0.146 32.765 32.500 0.198 0.000 1.027 60 K HN 0.450 nan 8.250 nan 0.000 0.478 61 N N 2.926 121.727 118.700 0.168 0.000 2.699 61 N HA -0.141 4.669 4.740 0.116 0.000 0.256 61 N C -2.470 173.148 175.510 0.181 0.000 0.993 61 N CA 0.724 53.896 53.050 0.204 0.000 0.759 61 N CB -1.125 37.356 38.487 -0.010 0.000 0.906 61 N HN 0.610 nan 8.380 nan 0.000 0.541 62 P HA 0.110 nan 4.420 nan 0.000 0.274 62 P C -0.100 177.346 177.300 0.244 0.000 1.237 62 P CA -0.030 63.182 63.100 0.187 0.000 0.793 62 P CB 0.748 32.544 31.700 0.159 0.000 0.977 63 T N 2.693 117.349 114.554 0.170 0.000 2.814 63 T HA 0.295 4.715 4.350 0.116 0.000 0.297 63 T C 0.306 175.128 174.700 0.203 0.000 0.956 63 T CA -0.114 62.092 62.100 0.177 0.000 1.123 63 T CB -0.244 68.690 68.868 0.111 0.000 0.902 63 T HN 0.175 nan 8.240 nan 0.000 0.528 64 L N 3.900 125.280 121.223 0.262 0.000 2.289 64 L HA 0.457 4.867 4.340 0.116 0.000 0.285 64 L C 0.611 177.621 176.870 0.233 0.000 1.049 64 L CA -0.624 54.392 54.840 0.293 0.000 0.804 64 L CB 0.898 43.133 42.059 0.292 0.000 1.195 64 L HN 0.516 nan 8.230 nan 0.000 0.428 65 E N 5.206 125.554 120.200 0.246 0.000 2.129 65 E HA 0.517 4.937 4.350 0.116 0.000 0.268 65 E C -0.918 175.806 176.600 0.206 0.000 0.900 65 E CA -0.367 56.136 56.400 0.171 0.000 0.755 65 E CB 2.446 32.210 29.700 0.107 0.000 1.117 65 E HN 0.468 nan 8.360 nan 0.000 0.410 66 I N 4.444 125.084 120.570 0.116 0.000 2.433 66 I HA 0.288 4.528 4.170 0.116 0.000 0.292 66 I C -2.223 173.897 176.117 0.004 0.000 1.001 66 I CA -2.571 58.758 61.300 0.047 0.000 1.119 66 I CB 2.163 40.127 38.000 -0.061 0.000 1.289 66 I HN 0.179 nan 8.210 nan 0.000 0.438 67 P HA 0.126 nan 4.420 nan 0.000 0.276 67 P C -0.471 176.794 177.300 -0.059 0.000 1.235 67 P CA -0.228 62.861 63.100 -0.018 0.000 0.772 67 P CB 0.999 32.694 31.700 -0.009 0.000 0.871 68 A N 3.044 125.834 122.820 -0.049 0.000 2.540 68 A HA 0.416 4.806 4.320 0.116 0.000 0.239 68 A C 1.542 179.084 177.584 -0.070 0.000 1.061 68 A CA 0.875 52.871 52.037 -0.068 0.000 0.758 68 A CB -1.237 17.741 19.000 -0.037 0.000 0.991 68 A HN 0.873 nan 8.150 nan 0.000 0.502 69 G N 0.659 109.403 108.800 -0.093 0.000 2.234 69 G HA2 0.137 4.167 3.960 0.116 0.000 0.235 69 G HA3 0.137 4.167 3.960 0.116 0.000 0.235 69 G C 0.684 175.542 174.900 -0.070 0.000 0.997 69 G CA 0.467 45.527 45.100 -0.065 0.000 0.623 69 G HN 2.212 nan 8.290 nan 0.000 0.514 70 A N 0.352 123.106 122.820 -0.110 0.000 2.386 70 A HA 0.639 5.028 4.320 0.116 0.000 0.248 70 A C 0.653 178.112 177.584 -0.208 0.000 1.082 70 A CA 1.203 53.163 52.037 -0.128 0.000 0.789 70 A CB 0.320 19.244 19.000 -0.127 0.000 1.025 70 A HN 0.776 nan 8.150 nan 0.000 0.490 71 T N 1.814 116.232 114.554 -0.226 0.000 2.743 71 T HA 0.429 4.849 4.350 0.116 0.000 0.293 71 T C -0.190 174.275 174.700 -0.392 0.000 0.945 71 T CA -0.165 61.689 62.100 -0.410 0.000 1.030 71 T CB 0.532 69.215 68.868 -0.308 0.000 0.912 71 T HN 0.391 nan 8.240 nan 0.000 0.483 72 V N 4.534 124.200 119.914 -0.413 0.000 2.364 72 V HA 0.272 4.461 4.120 0.116 0.000 0.272 72 V C -0.153 175.759 176.094 -0.304 0.000 1.036 72 V CA -0.871 61.239 62.300 -0.318 0.000 0.880 72 V CB 1.131 32.855 31.823 -0.164 0.000 0.991 72 V HN 0.775 nan 8.190 nan 0.000 0.460 73 D N 4.126 124.294 120.400 -0.387 0.000 2.373 73 D HA 0.409 5.119 4.640 0.116 0.000 0.227 73 D C -0.345 175.733 176.300 -0.371 0.000 1.091 73 D CA -0.011 53.783 54.000 -0.343 0.000 0.840 73 D CB 1.971 42.578 40.800 -0.322 0.000 1.060 73 D HN 0.265 nan 8.370 nan 0.000 0.502 74 V N 2.532 122.101 119.914 -0.575 0.000 2.427 74 V HA 0.424 4.614 4.120 0.116 0.000 0.286 74 V C 0.474 176.223 176.094 -0.574 0.000 1.034 74 V CA -0.391 61.466 62.300 -0.738 0.000 0.893 74 V CB 1.880 32.899 31.823 -1.340 0.000 0.982 74 V HN 0.442 nan 8.190 nan 0.000 0.452 75 T N 5.756 120.099 114.554 -0.350 0.000 2.809 75 T HA 0.526 4.945 4.350 0.116 0.000 0.284 75 T C -0.956 173.688 174.700 -0.094 0.000 0.992 75 T CA -0.171 61.844 62.100 -0.142 0.000 0.957 75 T CB 0.857 69.684 68.868 -0.067 0.000 0.942 75 T HN 0.436 nan 8.240 nan 0.000 0.439 76 F N 4.766 124.641 119.950 -0.125 0.000 2.467 76 F HA 0.720 5.316 4.527 0.116 0.000 0.336 76 F C -1.239 174.689 175.800 0.214 0.000 1.123 76 F CA -1.753 56.216 58.000 -0.051 0.000 0.964 76 F CB 0.638 39.648 39.000 0.018 0.000 1.136 76 F HN 0.431 nan 8.300 nan 0.000 0.447 77 I N 5.357 125.658 120.570 -0.447 0.000 2.418 77 I HA 0.252 4.492 4.170 0.116 0.000 0.287 77 I C -0.828 174.976 176.117 -0.522 0.000 1.008 77 I CA -0.928 60.186 61.300 -0.311 0.000 1.104 77 I CB 1.791 39.693 38.000 -0.164 0.000 1.264 77 I HN 0.496 nan 8.210 nan 0.000 0.438 78 N N 4.029 122.541 118.700 -0.313 0.000 2.500 78 N HA 0.172 4.981 4.740 0.116 0.000 0.236 78 N C 0.614 176.181 175.510 0.096 0.000 1.022 78 N CA -0.360 52.628 53.050 -0.104 0.000 0.935 78 N CB 0.853 39.371 38.487 0.051 0.000 1.147 78 N HN 0.682 nan 8.380 nan 0.000 0.512 79 T N -0.496 114.068 114.554 0.017 0.000 3.086 79 T HA 0.135 4.554 4.350 0.116 0.000 0.250 79 T C 0.485 175.306 174.700 0.201 0.000 1.074 79 T CA -0.356 61.712 62.100 -0.054 0.000 0.988 79 T CB -0.443 68.212 68.868 -0.356 0.000 0.988 79 T HN 0.473 nan 8.240 nan 0.000 0.530 80 N N 2.700 121.579 118.700 0.298 0.000 2.420 80 N HA 0.146 4.955 4.740 0.116 0.000 0.249 80 N C -0.163 175.596 175.510 0.415 0.000 1.033 80 N CA -0.563 52.724 53.050 0.394 0.000 0.944 80 N CB 0.715 39.533 38.487 0.553 0.000 1.113 80 N HN 0.496 nan 8.380 nan 0.000 0.502 81 K N 2.418 123.017 120.400 0.332 0.000 2.448 81 K HA 0.181 4.570 4.320 0.116 0.000 0.278 81 K C 0.875 177.570 176.600 0.158 0.000 1.009 81 K CA 0.256 56.668 56.287 0.209 0.000 0.995 81 K CB 0.611 33.195 32.500 0.141 0.000 0.917 81 K HN 0.625 nan 8.250 nan 0.000 0.481 82 G N 1.903 110.677 108.800 -0.043 0.000 2.199 82 G HA2 -0.261 3.769 3.960 0.116 0.000 0.254 82 G HA3 -0.261 3.769 3.960 0.116 0.000 0.254 82 G C -0.428 174.023 174.900 -0.749 0.000 0.982 82 G CA 0.167 45.035 45.100 -0.387 0.000 0.632 82 G HN 0.568 nan 8.290 nan 0.000 0.529 83 F N -0.336 119.612 119.950 -0.004 0.000 2.576 83 F HA 0.649 5.250 4.527 0.123 0.000 0.313 83 F C 0.698 176.415 175.800 -0.138 0.000 1.078 83 F CA -0.433 57.502 58.000 -0.109 0.000 0.921 83 F CB 2.235 41.124 39.000 -0.186 0.000 1.232 83 F HN 0.157 nan 8.300 nan 0.000 0.459 84 G N 1.521 110.320 108.800 -0.003 0.000 4.477 84 G HA2 0.202 4.231 3.960 0.116 0.000 0.319 84 G HA3 0.202 4.231 3.960 0.116 0.000 0.319 84 G C -0.284 174.763 174.900 0.244 0.000 1.391 84 G CA -0.366 44.769 45.100 0.058 0.000 1.261 84 G HN 0.593 nan 8.290 nan 0.000 0.556 85 H N 0.770 120.101 119.070 0.435 0.000 2.895 85 H HA 0.185 4.812 4.556 0.118 0.000 0.371 85 H C 0.708 176.422 175.328 0.644 0.000 1.219 85 H CA 1.041 57.405 56.048 0.527 0.000 1.431 85 H CB 1.157 31.214 29.762 0.492 0.000 1.414 85 H HN 0.501 nan 8.280 nan 0.000 0.617 86 S N 0.522 116.613 115.700 0.652 0.000 2.634 86 S HA 0.540 5.080 4.470 0.116 0.000 0.296 86 S C -0.957 173.748 174.600 0.175 0.000 1.104 86 S CA -0.983 57.447 58.200 0.383 0.000 0.920 86 S CB 2.063 65.297 63.200 0.057 0.000 1.111 86 S HN 0.500 nan 8.310 nan 0.000 0.493 87 F N 1.512 121.229 119.950 -0.387 0.000 2.532 87 F HA 0.463 5.062 4.527 0.120 0.000 0.365 87 F C -1.386 174.218 175.800 -0.326 0.000 1.112 87 F CA -0.481 57.206 58.000 -0.523 0.000 1.082 87 F CB 0.751 39.068 39.000 -1.138 0.000 1.319 87 F HN 0.594 nan 8.300 nan 0.000 0.457 88 D N 6.788 126.959 120.400 -0.381 0.000 2.362 88 D HA 0.424 5.134 4.640 0.116 0.000 0.247 88 D C -0.250 175.812 176.300 -0.396 0.000 1.050 88 D CA -0.165 53.627 54.000 -0.348 0.000 0.839 88 D CB 2.919 43.562 40.800 -0.261 0.000 1.283 88 D HN 0.367 nan 8.370 nan 0.000 0.477 89 I N 1.130 121.471 120.570 -0.383 0.000 2.353 89 I HA 0.273 4.513 4.170 0.116 0.000 0.293 89 I C 0.679 176.711 176.117 -0.142 0.000 0.992 89 I CA -0.121 60.982 61.300 -0.329 0.000 1.268 89 I CB 1.828 39.455 38.000 -0.621 0.000 1.387 89 I HN 0.128 nan 8.210 nan 0.000 0.478 90 T N 3.958 118.530 114.554 0.031 0.000 2.841 90 T HA 0.362 4.782 4.350 0.116 0.000 0.296 90 T C 0.386 175.260 174.700 0.289 0.000 1.166 90 T CA -0.632 61.544 62.100 0.126 0.000 1.007 90 T CB 1.839 70.740 68.868 0.055 0.000 1.253 90 T HN 0.627 nan 8.240 nan 0.000 0.511 91 K N 0.330 120.867 120.400 0.230 0.000 2.352 91 K HA 0.202 4.592 4.320 0.116 0.000 0.194 91 K C 0.622 177.343 176.600 0.201 0.000 1.038 91 K CA -0.188 56.210 56.287 0.186 0.000 1.023 91 K CB 0.260 32.794 32.500 0.056 0.000 0.840 91 K HN 0.174 nan 8.250 nan 0.000 0.519 92 K N 2.152 122.633 120.400 0.135 0.000 2.383 92 K HA 0.073 4.462 4.320 0.116 0.000 0.286 92 K C -0.054 176.459 176.600 -0.145 0.000 1.051 92 K CA 0.179 56.480 56.287 0.023 0.000 0.974 92 K CB 0.826 33.352 32.500 0.044 0.000 0.968 92 K HN 0.130 nan 8.250 nan 0.000 0.475 93 G N 4.851 113.373 108.800 -0.463 0.000 2.535 93 G HA2 0.405 4.435 3.960 0.116 0.000 0.303 93 G HA3 0.405 4.435 3.960 0.116 0.000 0.303 93 G C -2.456 171.677 174.900 -1.277 0.000 1.237 93 G CA -1.044 43.335 45.100 -1.201 0.000 0.986 93 G HN 0.453 nan 8.290 nan 0.000 0.494 94 P HA 0.248 nan 4.420 nan 0.000 0.274 94 P C -2.292 174.561 177.300 -0.744 0.000 1.246 94 P CA -0.818 61.403 63.100 -1.466 0.000 0.795 94 P CB 0.364 31.380 31.700 -1.140 0.000 1.006 95 P HA 0.247 nan 4.420 nan 0.000 0.277 95 P C -1.124 175.794 177.300 -0.637 0.000 1.240 95 P CA 0.015 62.791 63.100 -0.539 0.000 0.798 95 P CB 0.356 31.910 31.700 -0.243 0.000 0.979 96 Y N 0.075 120.214 120.300 -0.268 0.000 2.361 96 Y HA 0.503 5.113 4.550 0.100 0.000 0.332 96 Y C 1.106 176.941 175.900 -0.108 0.000 1.101 96 Y CA -0.668 57.309 58.100 -0.207 0.000 1.137 96 Y CB 1.254 39.571 38.460 -0.238 0.000 1.207 96 Y HN 0.490 nan 8.280 nan 0.000 0.463 97 A N 1.669 124.538 122.820 0.081 0.000 2.280 97 A HA 0.335 4.725 4.320 0.116 0.000 0.268 97 A C 1.139 178.762 177.584 0.064 0.000 1.111 97 A CA -0.369 51.696 52.037 0.047 0.000 0.814 97 A CB -0.031 18.985 19.000 0.026 0.000 1.093 97 A HN 0.743 nan 8.150 nan 0.000 0.498 98 V N -0.009 119.935 119.914 0.050 0.000 2.392 98 V HA -0.161 4.029 4.120 0.116 0.000 0.249 98 V C 1.036 177.157 176.094 0.046 0.000 1.059 98 V CA 1.393 63.725 62.300 0.053 0.000 1.051 98 V CB -0.579 31.270 31.823 0.045 0.000 0.658 98 V HN 0.659 nan 8.190 nan 0.000 0.455 99 M N 0.750 120.373 119.600 0.039 0.000 2.268 99 M HA 0.363 4.913 4.480 0.116 0.000 0.340 99 M C -2.713 173.608 176.300 0.034 0.000 1.099 99 M CA -1.801 53.520 55.300 0.035 0.000 1.053 99 M CB 0.801 33.418 32.600 0.030 0.000 1.284 99 M HN 0.055 nan 8.290 nan 0.000 0.410 100 P HA 0.067 nan 4.420 nan 0.000 0.264 100 P C -0.362 176.951 177.300 0.022 0.000 1.193 100 P CA -0.147 62.975 63.100 0.037 0.000 0.763 100 P CB 0.608 32.289 31.700 -0.032 0.000 0.810 101 V N 5.691 125.626 119.914 0.035 0.000 2.270 101 V HA 0.158 4.348 4.120 0.116 0.000 0.263 101 V C 1.193 177.300 176.094 0.022 0.000 1.066 101 V CA 0.055 62.365 62.300 0.017 0.000 0.857 101 V CB -0.238 31.591 31.823 0.009 0.000 1.099 101 V HN 0.532 nan 8.190 nan 0.000 0.476 102 I N -1.149 119.424 120.570 0.004 0.000 4.050 102 I HA 0.443 4.683 4.170 0.116 0.000 0.327 102 I C 0.128 176.242 176.117 -0.004 0.000 1.473 102 I CA -0.310 60.993 61.300 0.005 0.000 1.124 102 I CB 0.410 38.391 38.000 -0.033 0.000 1.129 102 I HN 0.297 nan 8.210 nan 0.000 0.428 103 D N 5.797 126.193 120.400 -0.007 0.000 2.414 103 D HA 0.218 4.928 4.640 0.116 0.000 0.242 103 D C -1.913 174.392 176.300 0.008 0.000 1.129 103 D CA -0.466 53.530 54.000 -0.007 0.000 0.885 103 D CB 1.017 41.812 40.800 -0.008 0.000 1.198 103 D HN 0.273 nan 8.370 nan 0.000 0.437 104 P HA 0.333 nan 4.420 nan 0.000 0.288 104 P C -0.519 176.781 177.300 0.000 0.000 1.267 104 P CA -0.599 62.504 63.100 0.005 0.000 0.815 104 P CB 1.126 32.837 31.700 0.017 0.000 0.989 105 I N 2.680 123.228 120.570 -0.037 0.000 2.452 105 I HA -0.071 4.169 4.170 0.116 0.000 0.287 105 I C 1.779 177.855 176.117 -0.069 0.000 1.079 105 I CA 0.293 61.547 61.300 -0.077 0.000 1.387 105 I CB 0.774 38.693 38.000 -0.136 0.000 1.404 105 I HN 0.153 nan 8.210 nan 0.000 0.522 106 V N 5.776 125.658 119.914 -0.054 0.000 2.453 106 V HA 0.152 4.342 4.120 0.116 0.000 0.247 106 V C 0.855 176.868 176.094 -0.135 0.000 1.048 106 V CA 1.461 63.758 62.300 -0.006 0.000 1.049 106 V CB -0.755 31.150 31.823 0.137 0.000 0.672 106 V HN 0.887 nan 8.190 nan 0.000 0.457 107 A N -1.928 120.680 122.820 -0.353 0.000 2.599 107 A HA 0.771 5.161 4.320 0.116 0.000 0.294 107 A C -0.390 176.779 177.584 -0.692 0.000 1.055 107 A CA 0.152 51.877 52.037 -0.520 0.000 0.683 107 A CB 1.234 19.856 19.000 -0.630 0.000 1.278 107 A HN 0.717 nan 8.150 nan 0.000 0.412 108 G N -1.129 107.088 108.800 -0.972 0.000 2.342 108 G HA2 0.597 4.627 3.960 0.116 0.000 0.297 108 G HA3 0.597 4.627 3.960 0.116 0.000 0.297 108 G C 0.215 174.664 174.900 -0.752 0.000 1.313 108 G CA 1.073 45.678 45.100 -0.825 0.000 0.830 108 G HN 1.819 nan 8.290 nan 0.000 0.506 109 T N -3.148 111.207 114.554 -0.332 0.000 2.999 109 T HA 0.529 4.949 4.350 0.116 0.000 0.247 109 T C 1.512 176.276 174.700 0.107 0.000 1.012 109 T CA 1.331 63.374 62.100 -0.095 0.000 1.048 109 T CB 0.155 69.155 68.868 0.220 0.000 1.020 109 T HN 2.714 nan 8.240 nan 0.000 0.478 110 G N 1.594 110.400 108.800 0.010 0.000 2.796 110 G HA2 -0.024 4.006 3.960 0.116 0.000 0.571 110 G HA3 -0.024 4.006 3.960 0.116 0.000 0.571 110 G C -0.716 174.260 174.900 0.128 0.000 1.370 110 G CA -0.732 44.332 45.100 -0.059 0.000 0.856 110 G HN 0.403 nan 8.290 nan 0.000 0.538 111 F N 1.556 121.646 119.950 0.233 0.000 2.578 111 F HA 0.454 5.050 4.527 0.114 0.000 0.376 111 F C 1.609 177.422 175.800 0.021 0.000 1.085 111 F CA 0.231 58.326 58.000 0.158 0.000 1.260 111 F CB 0.855 39.891 39.000 0.060 0.000 1.095 111 F HN 0.774 nan 8.300 nan 0.000 0.573 112 S N 4.365 120.091 115.700 0.044 0.000 2.672 112 S HA 0.642 5.182 4.470 0.116 0.000 0.276 112 S C -2.674 171.615 174.600 -0.519 0.000 1.207 112 S CA -1.475 56.232 58.200 -0.822 0.000 1.002 112 S CB 1.322 64.200 63.200 -0.538 0.000 0.998 112 S HN 0.393 nan 8.310 nan 0.000 0.542 113 P HA 0.258 nan 4.420 nan 0.000 0.278 113 P C 0.056 177.258 177.300 -0.163 0.000 1.238 113 P CA -0.564 62.347 63.100 -0.316 0.000 0.794 113 P CB 0.800 32.330 31.700 -0.283 0.000 0.955 114 V N -0.344 119.509 119.914 -0.102 0.000 2.811 114 V HA 0.301 4.491 4.120 0.116 0.000 0.302 114 V C -2.375 173.697 176.094 -0.037 0.000 1.063 114 V CA -2.116 60.156 62.300 -0.045 0.000 1.088 114 V CB -0.836 30.939 31.823 -0.080 0.000 0.982 114 V HN 0.390 nan 8.190 nan 0.000 0.485 115 P HA 0.270 nan 4.420 nan 0.000 0.264 115 P C -0.648 176.569 177.300 -0.138 0.000 1.193 115 P CA 0.290 63.342 63.100 -0.080 0.000 0.763 115 P CB 0.330 32.014 31.700 -0.027 0.000 0.810 116 K N 1.958 122.250 120.400 -0.180 0.000 2.532 116 K HA 0.206 4.596 4.320 0.116 0.000 0.265 116 K C -0.859 175.650 176.600 -0.151 0.000 0.948 116 K CA -0.602 55.602 56.287 -0.139 0.000 0.842 116 K CB 1.321 33.765 32.500 -0.093 0.000 1.392 116 K HN 0.316 nan 8.250 nan 0.000 0.436 117 D N 1.860 122.190 120.400 -0.117 0.000 2.737 117 D HA -0.200 4.509 4.640 0.116 0.000 0.233 117 D C 0.558 176.787 176.300 -0.118 0.000 1.155 117 D CA 1.907 55.849 54.000 -0.096 0.000 0.667 117 D CB -1.331 39.430 40.800 -0.065 0.000 1.060 117 D HN 1.042 nan 8.370 nan 0.000 0.427 118 G N -0.848 107.845 108.800 -0.177 0.000 2.148 118 G HA2 -0.361 3.669 3.960 0.116 0.000 0.254 118 G HA3 -0.361 3.669 3.960 0.116 0.000 0.254 118 G C 0.266 174.997 174.900 -0.282 0.000 0.981 118 G CA 0.907 45.888 45.100 -0.199 0.000 0.670 118 G HN 0.544 nan 8.290 nan 0.000 0.528 119 K N -1.282 118.896 120.400 -0.369 0.000 2.444 119 K HA 0.776 5.166 4.320 0.116 0.000 0.252 119 K C -1.031 175.259 176.600 -0.517 0.000 0.993 119 K CA -0.932 55.168 56.287 -0.312 0.000 0.847 119 K CB 1.473 33.931 32.500 -0.069 0.000 1.340 119 K HN 0.025 nan 8.250 nan 0.000 0.446 120 F N -0.193 119.803 119.950 0.076 0.000 2.532 120 F HA 0.415 5.013 4.527 0.118 0.000 0.321 120 F C 0.767 176.660 175.800 0.155 0.000 1.089 120 F CA -0.878 57.172 58.000 0.083 0.000 0.926 120 F CB 1.924 40.961 39.000 0.062 0.000 1.168 120 F HN 0.535 nan 8.300 nan 0.000 0.459 121 G N 1.378 110.353 108.800 0.291 0.000 2.444 121 G HA2 0.452 4.482 3.960 0.116 0.000 0.268 121 G HA3 0.452 4.482 3.960 0.116 0.000 0.268 121 G C -1.729 173.455 174.900 0.475 0.000 1.203 121 G CA -0.233 45.048 45.100 0.303 0.000 0.835 121 G HN 0.706 nan 8.290 nan 0.000 0.543 122 Y N -1.243 119.311 120.300 0.422 0.000 2.625 122 Y HA 0.825 5.444 4.550 0.115 0.000 0.338 122 Y C -0.531 175.544 175.900 0.292 0.000 1.123 122 Y CA -1.314 56.995 58.100 0.348 0.000 1.046 122 Y CB 1.632 40.170 38.460 0.131 0.000 1.299 122 Y HN 0.706 nan 8.280 nan 0.000 0.464 123 T N 0.776 115.399 114.554 0.115 0.000 2.821 123 T HA 0.519 4.939 4.350 0.116 0.000 0.306 123 T C -2.180 172.516 174.700 -0.006 0.000 1.313 123 T CA -0.571 61.387 62.100 -0.236 0.000 1.012 123 T CB 1.737 70.088 68.868 -0.861 0.000 1.298 123 T HN 0.808 nan 8.240 nan 0.000 0.502 124 D N 1.211 121.584 120.400 -0.044 0.000 2.619 124 D HA 0.709 5.419 4.640 0.116 0.000 0.241 124 D C -1.007 175.326 176.300 0.057 0.000 1.087 124 D CA -0.292 53.701 54.000 -0.012 0.000 0.851 124 D CB 1.405 42.212 40.800 0.011 0.000 1.474 124 D HN 0.490 nan 8.370 nan 0.000 0.478 125 F N -1.302 118.597 119.950 -0.085 0.000 2.631 125 F HA 0.725 5.320 4.527 0.112 0.000 0.308 125 F C -0.736 175.037 175.800 -0.046 0.000 1.097 125 F CA -0.920 57.035 58.000 -0.075 0.000 0.952 125 F CB 1.483 40.423 39.000 -0.100 0.000 1.307 125 F HN 0.170 nan 8.300 nan 0.000 0.450 126 T N 1.293 115.964 114.554 0.194 0.000 2.945 126 T HA 0.598 5.018 4.350 0.116 0.000 0.286 126 T C -2.269 172.604 174.700 0.289 0.000 1.025 126 T CA -0.190 61.957 62.100 0.079 0.000 1.039 126 T CB 0.989 69.873 68.868 0.027 0.000 1.068 126 T HN 0.751 nan 8.240 nan 0.000 0.497 127 W N 3.506 124.721 121.300 -0.141 0.000 3.439 127 W HA 0.430 5.158 4.660 0.112 0.000 0.323 127 W C -1.669 174.696 176.519 -0.256 0.000 1.174 127 W CA -0.825 56.478 57.345 -0.070 0.000 1.224 127 W CB 0.886 30.343 29.460 -0.005 0.000 1.348 127 W HN 0.696 nan 8.180 nan 0.000 0.498 128 H N 6.200 125.111 119.070 -0.264 0.000 2.530 128 H HA 0.267 4.893 4.556 0.117 0.000 0.246 128 H C -1.999 172.961 175.328 -0.613 0.000 1.346 128 H CA -1.287 54.531 56.048 -0.383 0.000 1.424 128 H CB 0.770 30.431 29.762 -0.168 0.000 1.445 128 H HN 0.145 nan 8.280 nan 0.000 0.511 129 P HA 0.092 nan 4.420 nan 0.000 0.274 129 P C 0.104 177.187 177.300 -0.363 0.000 1.237 129 P CA -0.330 62.184 63.100 -0.977 0.000 0.793 129 P CB 1.462 32.068 31.700 -1.823 0.000 0.977 130 T N 0.463 114.963 114.554 -0.090 0.000 2.934 130 T HA 0.492 4.912 4.350 0.116 0.000 0.283 130 T C 0.251 175.010 174.700 0.098 0.000 1.005 130 T CA -0.287 61.826 62.100 0.023 0.000 1.041 130 T CB 0.911 69.833 68.868 0.090 0.000 1.042 130 T HN 0.575 nan 8.240 nan 0.000 0.505 131 A N 1.169 124.018 122.820 0.049 0.000 2.561 131 A HA 0.569 4.958 4.320 0.116 0.000 0.234 131 A C 0.962 178.592 177.584 0.077 0.000 1.055 131 A CA 0.592 52.665 52.037 0.059 0.000 0.756 131 A CB -0.782 18.230 19.000 0.019 0.000 0.986 131 A HN 1.411 nan 8.150 nan 0.000 0.505 132 G N 0.003 108.844 108.800 0.069 0.000 2.359 132 G HA2 0.449 4.478 3.960 0.116 0.000 0.293 132 G HA3 0.449 4.478 3.960 0.116 0.000 0.293 132 G C -0.760 174.072 174.900 -0.113 0.000 1.300 132 G CA -0.177 44.875 45.100 -0.080 0.000 0.888 132 G HN 1.026 nan 8.290 nan 0.000 0.541 133 T N 0.854 115.236 114.554 -0.287 0.000 2.779 133 T HA 0.721 5.140 4.350 0.116 0.000 0.280 133 T C -1.082 173.366 174.700 -0.420 0.000 0.987 133 T CA 0.056 62.017 62.100 -0.231 0.000 0.966 133 T CB 0.911 69.675 68.868 -0.173 0.000 0.933 133 T HN 0.426 nan 8.240 nan 0.000 0.442 134 Y N 0.864 121.087 120.300 -0.129 0.000 2.693 134 Y HA 0.700 5.317 4.550 0.111 0.000 0.331 134 Y C -0.877 174.818 175.900 -0.341 0.000 1.092 134 Y CA -1.368 56.707 58.100 -0.041 0.000 1.131 134 Y CB 1.488 40.063 38.460 0.192 0.000 1.318 134 Y HN 0.544 nan 8.280 nan 0.000 0.510 135 Y N -0.313 120.128 120.300 0.234 0.000 2.504 135 Y HA 0.404 5.000 4.550 0.076 0.000 0.344 135 Y C -1.253 174.620 175.900 -0.044 0.000 1.023 135 Y CA -1.638 56.515 58.100 0.089 0.000 1.020 135 Y CB 1.477 40.007 38.460 0.117 0.000 1.282 135 Y HN 0.454 nan 8.280 nan 0.000 0.454 136 Y N 1.665 121.918 120.300 -0.078 0.000 2.328 136 Y HA 0.794 5.433 4.550 0.149 0.000 0.337 136 Y C -0.694 174.988 175.900 -0.363 0.000 1.008 136 Y CA -1.535 56.226 58.100 -0.565 0.000 1.129 136 Y CB 0.900 38.650 38.460 -1.183 0.000 1.185 136 Y HN 0.414 nan 8.280 nan 0.000 0.476 137 V N 1.130 120.894 119.914 -0.250 0.000 3.130 137 V HA 0.668 4.858 4.120 0.116 0.000 0.310 137 V C -0.901 175.268 176.094 0.124 0.000 1.158 137 V CA -1.355 60.928 62.300 -0.028 0.000 1.029 137 V CB 1.466 33.071 31.823 -0.363 0.000 1.057 137 V HN 1.177 nan 8.190 nan 0.000 0.436 138 C N 2.312 121.767 119.300 0.258 0.000 2.319 138 C HA 0.506 5.035 4.460 0.116 0.000 0.335 138 C C 1.222 176.287 174.990 0.125 0.000 1.274 138 C CA -0.117 59.063 59.018 0.270 0.000 1.806 138 C CB 1.020 28.939 27.740 0.299 0.000 2.329 138 C HN 1.034 nan 8.230 nan 0.000 0.524 139 Q N 3.201 123.070 119.800 0.115 0.000 2.403 139 Q HA 0.184 4.594 4.340 0.116 0.000 0.203 139 Q C 0.177 176.344 176.000 0.279 0.000 0.932 139 Q CA 0.396 56.261 55.803 0.103 0.000 0.945 139 Q CB 0.196 28.887 28.738 -0.079 0.000 1.045 139 Q HN 0.757 nan 8.270 nan 0.000 0.511 140 I N 3.460 124.196 120.570 0.276 0.000 2.662 140 I HA -0.002 4.238 4.170 0.116 0.000 0.285 140 I C -2.083 173.932 176.117 -0.170 0.000 1.161 140 I CA -1.756 59.509 61.300 -0.059 0.000 1.415 140 I CB 0.224 37.923 38.000 -0.501 0.000 1.385 140 I HN -0.193 nan 8.210 nan 0.000 0.552 141 P HA -0.083 nan 4.420 nan 0.000 0.257 141 P C 0.844 178.143 177.300 -0.002 0.000 1.162 141 P CA 1.073 64.159 63.100 -0.023 0.000 0.762 141 P CB 0.398 32.090 31.700 -0.013 0.000 0.753 142 G N 2.260 111.099 108.800 0.066 0.000 2.284 142 G HA2 -0.325 3.704 3.960 0.116 0.000 0.230 142 G HA3 -0.325 3.704 3.960 0.116 0.000 0.230 142 G C 1.151 176.182 174.900 0.218 0.000 1.021 142 G CA 0.314 45.495 45.100 0.135 0.000 0.619 142 G HN 0.634 nan 8.290 nan 0.000 0.510 143 H N 0.587 119.672 119.070 0.026 0.000 2.293 143 H HA 0.093 4.718 4.556 0.115 0.000 0.300 143 H C 3.123 178.456 175.328 0.009 0.000 1.082 143 H CA 1.392 57.421 56.048 -0.032 0.000 1.308 143 H CB -0.003 29.741 29.762 -0.030 0.000 1.375 143 H HN 0.579 nan 8.280 nan 0.000 0.495 144 A N 1.346 124.267 122.820 0.168 0.000 1.902 144 A HA -0.137 4.252 4.320 0.116 0.000 0.217 144 A C 2.574 180.309 177.584 0.252 0.000 1.181 144 A CA 1.424 53.546 52.037 0.142 0.000 0.623 144 A CB -0.863 18.037 19.000 -0.166 0.000 0.818 144 A HN 0.475 nan 8.150 nan 0.000 0.443 145 A N -0.423 122.505 122.820 0.180 0.000 2.019 145 A HA -0.047 4.343 4.320 0.116 0.000 0.219 145 A C 2.038 179.716 177.584 0.156 0.000 1.164 145 A CA 2.093 54.225 52.037 0.159 0.000 0.644 145 A CB -1.011 18.055 19.000 0.111 0.000 0.805 145 A HN 0.744 nan 8.150 nan 0.000 0.449 146 T N -4.568 110.069 114.554 0.138 0.000 3.145 146 T HA 0.462 4.882 4.350 0.116 0.000 0.255 146 T C 1.096 175.840 174.700 0.073 0.000 1.039 146 T CA 0.835 62.986 62.100 0.085 0.000 0.928 146 T CB 0.285 69.171 68.868 0.030 0.000 1.029 146 T HN 1.543 nan 8.240 nan 0.000 0.554 147 G N 1.670 110.588 108.800 0.197 0.000 2.168 147 G HA2 -0.220 3.810 3.960 0.116 0.000 0.197 147 G HA3 -0.220 3.810 3.960 0.116 0.000 0.197 147 G C 0.052 174.931 174.900 -0.035 0.000 0.997 147 G CA -0.101 45.067 45.100 0.113 0.000 0.658 147 G HN 0.573 nan 8.290 nan 0.000 0.513 148 M N 1.244 120.885 119.600 0.068 0.000 3.213 148 M HA 0.597 5.147 4.480 0.116 0.000 0.275 148 M C -0.119 176.347 176.300 0.276 0.000 1.424 148 M CA -0.389 54.881 55.300 -0.049 0.000 1.561 148 M CB -0.661 31.780 32.600 -0.265 0.000 1.109 148 M HN 0.541 nan 8.290 nan 0.000 0.552 149 F N -0.085 119.947 119.950 0.137 0.000 2.807 149 F HA 0.903 5.459 4.527 0.049 0.000 0.316 149 F C -0.872 174.799 175.800 -0.216 0.000 1.162 149 F CA -0.807 57.200 58.000 0.011 0.000 0.910 149 F CB 0.406 39.398 39.000 -0.015 0.000 1.314 149 F HN 0.187 nan 8.300 nan 0.000 0.454 150 G N 0.716 109.081 108.800 -0.726 0.000 2.682 150 G HA2 0.539 4.569 3.960 0.116 0.000 0.290 150 G HA3 0.539 4.569 3.960 0.116 0.000 0.290 150 G C -2.518 172.134 174.900 -0.412 0.000 1.425 150 G CA -1.201 43.424 45.100 -0.792 0.000 0.807 150 G HN 0.827 nan 8.290 nan 0.000 0.482 151 K N -0.079 120.287 120.400 -0.058 0.000 2.156 151 K HA 0.695 5.085 4.320 0.116 0.000 0.254 151 K C -0.953 175.696 176.600 0.082 0.000 0.950 151 K CA -0.700 55.557 56.287 -0.050 0.000 0.849 151 K CB 1.333 33.816 32.500 -0.028 0.000 1.100 151 K HN 0.358 nan 8.250 nan 0.000 0.434 152 I N 3.712 124.300 120.570 0.030 0.000 2.418 152 I HA 0.228 4.468 4.170 0.116 0.000 0.287 152 I C -0.888 175.319 176.117 0.149 0.000 1.008 152 I CA -1.130 60.286 61.300 0.194 0.000 1.104 152 I CB 2.078 40.278 38.000 0.333 0.000 1.264 152 I HN 0.216 nan 8.210 nan 0.000 0.438 153 V N 7.315 127.310 119.914 0.136 0.000 2.334 153 V HA 0.304 4.494 4.120 0.116 0.000 0.281 153 V C -0.062 176.102 176.094 0.116 0.000 1.016 153 V CA -0.638 61.723 62.300 0.103 0.000 0.832 153 V CB 1.777 33.636 31.823 0.060 0.000 0.999 153 V HN 0.399 nan 8.190 nan 0.000 0.439 154 V N 5.967 125.965 119.914 0.141 0.000 2.311 154 V HA 0.598 4.787 4.120 0.116 0.000 0.275 154 V C 0.043 176.167 176.094 0.050 0.000 1.022 154 V CA -0.377 61.969 62.300 0.078 0.000 0.830 154 V CB 1.107 32.977 31.823 0.078 0.000 1.012 154 V HN 0.849 nan 8.190 nan 0.000 0.452 155 K N 0.000 120.415 120.400 0.025 0.000 2.780 155 K HA 0.000 4.390 4.320 0.116 0.000 0.191 155 K CA 0.000 56.296 56.287 0.015 0.000 0.838 155 K CB 0.000 32.511 32.500 0.019 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543