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 1cfz_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRILVLGVGN ILLTDEAIGV RIVEALEQRY ILPDYVEILD GGTAGMELLG DATA SEQUENCE DMANRDHLII ADAIVSKKNA PGTMMILRDE EVPALFTNKI SPHQLGLADV DATA SEQUENCE LSALRFTGEF PKKLTLVGVI PESLEPHIGL TPTVEAMIEP ALEQVLAALR DATA SEQUENCE ESGVEAIPRS DS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.253 176.300 -0.078 0.000 1.140 1 M CA 0.000 55.172 55.300 -0.213 0.000 0.988 1 M CB 0.000 32.358 32.600 -0.403 0.000 1.302 2 R N 5.448 125.964 120.500 0.028 0.000 2.439 2 R HA 0.780 5.120 4.340 -0.001 0.000 0.310 2 R C -1.368 175.001 176.300 0.116 0.000 0.955 2 R CA -0.632 55.522 56.100 0.090 0.000 0.853 2 R CB 1.642 31.973 30.300 0.053 0.000 1.171 2 R HN 0.713 nan 8.270 nan 0.000 0.449 3 I N 3.831 124.491 120.570 0.149 0.000 2.498 3 I HA 0.343 4.513 4.170 -0.001 0.000 0.290 3 I C -1.103 175.041 176.117 0.045 0.000 1.032 3 I CA -1.153 60.211 61.300 0.106 0.000 1.073 3 I CB 2.278 40.355 38.000 0.128 0.000 1.251 3 I HN 0.285 nan 8.210 nan 0.000 0.426 4 L N 7.697 128.927 121.223 0.011 0.000 2.381 4 L HA 0.563 4.902 4.340 -0.001 0.000 0.274 4 L C -1.024 175.821 176.870 -0.042 0.000 0.988 4 L CA -0.482 54.353 54.840 -0.009 0.000 0.824 4 L CB 1.887 43.945 42.059 -0.000 0.000 1.263 4 L HN 0.285 nan 8.230 nan 0.000 0.410 5 V N 6.563 126.448 119.914 -0.048 0.000 2.348 5 V HA 0.359 4.478 4.120 -0.001 0.000 0.270 5 V C 0.018 176.095 176.094 -0.028 0.000 1.037 5 V CA -0.389 61.878 62.300 -0.056 0.000 0.872 5 V CB 1.119 32.902 31.823 -0.066 0.000 1.002 5 V HN 0.617 nan 8.190 nan 0.000 0.464 6 L N 4.862 126.076 121.223 -0.014 0.000 2.298 6 L HA 0.717 5.056 4.340 -0.001 0.000 0.284 6 L C 0.591 177.469 176.870 0.013 0.000 1.013 6 L CA -0.248 54.594 54.840 0.003 0.000 0.824 6 L CB 1.320 43.391 42.059 0.020 0.000 1.221 6 L HN 0.753 nan 8.230 nan 0.000 0.418 7 G N 4.294 113.097 108.800 0.005 0.000 2.322 7 G HA2 0.552 4.512 3.960 -0.001 0.000 0.309 7 G HA3 0.552 4.512 3.960 -0.001 0.000 0.309 7 G C -0.709 174.191 174.900 0.001 0.000 1.121 7 G CA -0.305 44.799 45.100 0.008 0.000 0.886 7 G HN 0.486 nan 8.290 nan 0.000 0.447 8 V N 0.280 120.202 119.914 0.013 0.000 3.102 8 V HA 1.072 5.191 4.120 -0.001 0.000 0.312 8 V C 0.480 176.527 176.094 -0.079 0.000 1.135 8 V CA -0.174 62.109 62.300 -0.028 0.000 1.022 8 V CB 1.299 33.153 31.823 0.052 0.000 1.056 8 V HN 2.063 nan 8.190 nan 0.000 0.436 9 G N 1.096 109.728 108.800 -0.281 0.000 2.346 9 G HA2 0.215 4.174 3.960 -0.001 0.000 0.294 9 G HA3 0.215 4.174 3.960 -0.001 0.000 0.294 9 G C -1.831 172.922 174.900 -0.245 0.000 1.294 9 G CA -0.211 44.723 45.100 -0.276 0.000 0.962 9 G HN 1.254 nan 8.290 nan 0.000 0.508 10 N N 0.261 118.870 118.700 -0.152 0.000 2.480 10 N HA 0.365 5.104 4.740 -0.001 0.000 0.289 10 N C 1.285 176.756 175.510 -0.066 0.000 1.073 10 N CA -0.854 52.130 53.050 -0.109 0.000 0.885 10 N CB 1.265 39.695 38.487 -0.095 0.000 1.421 10 N HN 0.341 nan 8.380 nan 0.000 0.503 11 I N 3.086 123.619 120.570 -0.062 0.000 2.567 11 I HA -0.176 3.994 4.170 -0.001 0.000 0.257 11 I C 1.727 177.810 176.117 -0.056 0.000 1.184 11 I CA 0.920 62.187 61.300 -0.055 0.000 1.451 11 I CB -0.373 37.593 38.000 -0.056 0.000 1.089 11 I HN 0.592 nan 8.210 nan 0.000 0.441 12 L N -0.310 120.885 121.223 -0.047 0.000 2.478 12 L HA -0.024 4.315 4.340 -0.001 0.000 0.223 12 L C 1.199 178.064 176.870 -0.010 0.000 1.140 12 L CA 0.491 55.310 54.840 -0.035 0.000 0.842 12 L CB -0.189 41.854 42.059 -0.027 0.000 0.953 12 L HN 0.112 nan 8.230 nan 0.000 0.452 13 L N -0.101 121.119 121.223 -0.005 0.000 2.959 13 L HA 0.236 4.575 4.340 -0.001 0.000 0.236 13 L C 0.671 177.564 176.870 0.037 0.000 1.296 13 L CA -0.316 54.537 54.840 0.022 0.000 1.047 13 L CB -0.270 41.797 42.059 0.013 0.000 1.395 13 L HN 0.215 nan 8.230 nan 0.000 0.492 14 T N -0.787 113.800 114.554 0.055 0.000 13.879 14 T HA -0.352 3.997 4.350 -0.001 0.000 0.418 14 T C 0.902 175.630 174.700 0.047 0.000 1.442 14 T CA 1.806 63.958 62.100 0.088 0.000 2.336 14 T CB -0.563 68.386 68.868 0.134 0.000 2.768 14 T HN 0.439 nan 8.240 nan 0.000 0.395 15 D N 1.515 121.945 120.400 0.049 0.000 2.378 15 D HA 0.072 4.711 4.640 -0.001 0.000 0.222 15 D C 1.860 178.179 176.300 0.032 0.000 0.980 15 D CA 0.993 55.016 54.000 0.038 0.000 0.907 15 D CB -0.352 40.471 40.800 0.039 0.000 0.899 15 D HN 0.593 nan 8.370 nan 0.000 0.527 16 E N 0.572 120.789 120.200 0.029 0.000 2.516 16 E HA 0.028 4.377 4.350 -0.001 0.000 0.199 16 E C 1.528 178.129 176.600 0.002 0.000 1.069 16 E CA 0.264 56.679 56.400 0.026 0.000 0.876 16 E CB -0.184 29.531 29.700 0.026 0.000 0.843 16 E HN 0.130 nan 8.360 nan 0.000 0.530 17 A N 0.090 122.908 122.820 -0.004 0.000 2.169 17 A HA 0.032 4.352 4.320 -0.001 0.000 0.212 17 A C 1.931 179.512 177.584 -0.005 0.000 1.153 17 A CA 0.486 52.512 52.037 -0.017 0.000 0.756 17 A CB -0.470 18.517 19.000 -0.022 0.000 0.813 17 A HN 0.374 nan 8.150 nan 0.000 0.471 18 I N 0.764 121.340 120.570 0.011 0.000 2.143 18 I HA -0.269 3.901 4.170 -0.001 0.000 0.245 18 I C 2.284 178.412 176.117 0.018 0.000 1.068 18 I CA 1.787 63.098 61.300 0.018 0.000 1.326 18 I CB -0.730 37.287 38.000 0.028 0.000 1.028 18 I HN 0.250 nan 8.210 nan 0.000 0.412 19 G N -0.807 108.007 108.800 0.023 0.000 2.418 19 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.217 19 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.217 19 G C 1.673 176.577 174.900 0.007 0.000 1.158 19 G CA 1.102 46.217 45.100 0.024 0.000 0.771 19 G HN 0.389 nan 8.290 nan 0.000 0.545 20 V N 0.900 120.809 119.914 -0.008 0.000 2.379 20 V HA -0.082 4.037 4.120 -0.001 0.000 0.245 20 V C 2.918 179.007 176.094 -0.010 0.000 1.044 20 V CA 1.460 63.751 62.300 -0.017 0.000 1.036 20 V CB -0.342 31.462 31.823 -0.032 0.000 0.664 20 V HN 0.257 nan 8.190 nan 0.000 0.453 21 R N -0.162 120.334 120.500 -0.006 0.000 2.115 21 R HA 0.014 4.354 4.340 -0.001 0.000 0.230 21 R C 2.147 178.451 176.300 0.006 0.000 1.111 21 R CA 1.254 57.353 56.100 -0.002 0.000 0.976 21 R CB -0.636 29.664 30.300 -0.001 0.000 0.870 21 R HN 0.448 nan 8.270 nan 0.000 0.445 22 I N 0.288 120.863 120.570 0.009 0.000 2.202 22 I HA -0.226 3.944 4.170 -0.001 0.000 0.242 22 I C 2.328 178.452 176.117 0.011 0.000 1.091 22 I CA 1.043 62.350 61.300 0.012 0.000 1.368 22 I CB -0.205 37.801 38.000 0.010 0.000 1.058 22 I HN -0.118 nan 8.210 nan 0.000 0.410 23 V N 0.571 120.487 119.914 0.004 0.000 2.515 23 V HA -0.230 3.889 4.120 -0.001 0.000 0.250 23 V C 2.263 178.361 176.094 0.006 0.000 1.058 23 V CA 1.718 64.018 62.300 0.000 0.000 1.064 23 V CB -0.494 31.326 31.823 -0.006 0.000 0.675 23 V HN 0.422 nan 8.190 nan 0.000 0.461 24 E N 0.143 120.346 120.200 0.005 0.000 2.072 24 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 24 E C 2.339 178.950 176.600 0.018 0.000 0.985 24 E CA 1.187 57.590 56.400 0.006 0.000 0.801 24 E CB -0.303 29.395 29.700 -0.002 0.000 0.750 24 E HN 0.597 nan 8.360 nan 0.000 0.452 25 A N 1.584 124.420 122.820 0.027 0.000 1.902 25 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 25 A C 2.158 179.798 177.584 0.094 0.000 1.181 25 A CA 0.875 52.940 52.037 0.047 0.000 0.623 25 A CB -0.619 18.411 19.000 0.049 0.000 0.818 25 A HN 0.233 nan 8.150 nan 0.000 0.443 26 L N -0.608 120.673 121.223 0.097 0.000 1.989 26 L HA -0.226 4.113 4.340 -0.001 0.000 0.211 26 L C 2.610 179.569 176.870 0.148 0.000 1.071 26 L CA 2.564 57.489 54.840 0.142 0.000 0.749 26 L CB -0.494 41.587 42.059 0.037 0.000 0.890 26 L HN 0.668 nan 8.230 nan 0.000 0.431 27 E N -0.677 119.563 120.200 0.067 0.000 2.110 27 E HA -0.312 4.037 4.350 -0.001 0.000 0.193 27 E C 2.142 178.760 176.600 0.031 0.000 0.988 27 E CA 1.429 57.853 56.400 0.040 0.000 0.804 27 E CB -0.016 29.692 29.700 0.014 0.000 0.745 27 E HN 0.562 nan 8.360 nan 0.000 0.458 28 Q N -0.077 119.738 119.800 0.025 0.000 2.269 28 Q HA -0.091 4.249 4.340 -0.001 0.000 0.201 28 Q C 1.757 177.733 176.000 -0.040 0.000 0.946 28 Q CA 0.746 56.545 55.803 -0.006 0.000 0.877 28 Q CB 0.212 28.946 28.738 -0.007 0.000 0.963 28 Q HN 0.171 nan 8.270 nan 0.000 0.472 29 R N -1.388 119.085 120.500 -0.045 0.000 2.254 29 R HA 0.177 4.516 4.340 -0.001 0.000 0.193 29 R C -0.254 175.745 176.300 -0.502 0.000 0.929 29 R CA 0.141 56.092 56.100 -0.249 0.000 1.038 29 R CB 0.713 30.840 30.300 -0.288 0.000 1.009 29 R HN 0.113 nan 8.270 nan 0.000 0.512 30 Y N -0.165 120.121 120.300 -0.023 0.000 2.536 30 Y HA 0.446 4.996 4.550 -0.000 0.000 0.347 30 Y C -0.084 175.796 175.900 -0.033 0.000 1.000 30 Y CA -1.044 57.040 58.100 -0.027 0.000 1.051 30 Y CB 1.643 40.085 38.460 -0.031 0.000 1.259 30 Y HN -0.220 nan 8.280 nan 0.000 0.468 31 I N 3.694 124.336 120.570 0.121 0.000 2.392 31 I HA 0.428 4.597 4.170 -0.001 0.000 0.295 31 I C -0.838 175.305 176.117 0.044 0.000 0.985 31 I CA -0.348 60.982 61.300 0.050 0.000 1.221 31 I CB 1.010 39.022 38.000 0.020 0.000 1.366 31 I HN 0.336 nan 8.210 nan 0.000 0.467 32 L N 6.467 127.684 121.223 -0.010 0.000 2.371 32 L HA 0.582 4.922 4.340 -0.001 0.000 0.262 32 L C -2.273 174.520 176.870 -0.128 0.000 1.006 32 L CA -1.901 52.895 54.840 -0.072 0.000 0.818 32 L CB 1.718 43.724 42.059 -0.089 0.000 1.354 32 L HN 0.366 nan 8.230 nan 0.000 0.415 33 P HA 0.055 nan 4.420 nan 0.000 0.269 33 P C -0.295 176.814 177.300 -0.317 0.000 1.217 33 P CA -0.194 62.727 63.100 -0.299 0.000 0.783 33 P CB 0.645 31.991 31.700 -0.590 0.000 0.898 34 D N -0.429 119.871 120.400 -0.166 0.000 2.263 34 D HA -0.141 4.499 4.640 -0.001 0.000 0.208 34 D C 1.346 177.624 176.300 -0.038 0.000 0.971 34 D CA 1.087 55.046 54.000 -0.069 0.000 0.867 34 D CB -0.483 40.329 40.800 0.020 0.000 0.929 34 D HN 0.593 nan 8.370 nan 0.000 0.492 35 Y N -1.600 118.704 120.300 0.006 0.000 2.502 35 Y HA 0.329 4.878 4.550 -0.001 0.000 0.295 35 Y C 0.074 175.976 175.900 0.003 0.000 1.193 35 Y CA -0.378 57.725 58.100 0.006 0.000 1.295 35 Y CB -0.322 38.143 38.460 0.008 0.000 1.059 35 Y HN -0.317 nan 8.280 nan 0.000 0.514 36 V N 2.826 122.612 119.914 -0.214 0.000 2.333 36 V HA 0.184 4.304 4.120 -0.001 0.000 0.274 36 V C -0.308 175.747 176.094 -0.066 0.000 1.028 36 V CA -0.892 61.328 62.300 -0.133 0.000 0.851 36 V CB 0.986 32.682 31.823 -0.211 0.000 1.000 36 V HN 0.278 nan 8.190 nan 0.000 0.456 37 E N 4.889 125.077 120.200 -0.021 0.000 2.191 37 E HA 0.566 4.916 4.350 -0.001 0.000 0.278 37 E C -0.924 175.662 176.600 -0.022 0.000 0.972 37 E CA -0.536 55.855 56.400 -0.015 0.000 0.804 37 E CB 2.335 32.037 29.700 0.004 0.000 1.110 37 E HN 0.552 nan 8.360 nan 0.000 0.394 38 I N 3.815 124.372 120.570 -0.022 0.000 2.354 38 I HA 0.326 4.496 4.170 -0.001 0.000 0.292 38 I C -0.918 175.190 176.117 -0.014 0.000 0.989 38 I CA -0.842 60.445 61.300 -0.021 0.000 1.188 38 I CB 1.059 39.047 38.000 -0.021 0.000 1.342 38 I HN 0.246 nan 8.210 nan 0.000 0.457 39 L N 6.487 127.702 121.223 -0.013 0.000 2.436 39 L HA 0.457 4.797 4.340 -0.001 0.000 0.268 39 L C -0.885 175.978 176.870 -0.012 0.000 0.974 39 L CA -0.311 54.522 54.840 -0.011 0.000 0.826 39 L CB 1.862 43.916 42.059 -0.007 0.000 1.291 39 L HN 0.444 nan 8.230 nan 0.000 0.406 40 D N 3.094 123.485 120.400 -0.016 0.000 2.352 40 D HA 0.316 4.955 4.640 -0.001 0.000 0.245 40 D C 0.859 177.143 176.300 -0.026 0.000 1.224 40 D CA 0.295 54.282 54.000 -0.021 0.000 0.879 40 D CB 1.564 42.349 40.800 -0.024 0.000 1.057 40 D HN 0.748 nan 8.370 nan 0.000 0.491 41 G N 2.607 111.391 108.800 -0.027 0.000 3.088 41 G HA2 0.353 4.312 3.960 -0.001 0.000 0.217 41 G HA3 0.353 4.312 3.960 -0.001 0.000 0.217 41 G C 1.019 175.885 174.900 -0.056 0.000 1.159 41 G CA 0.307 45.389 45.100 -0.030 0.000 0.760 41 G HN 0.859 nan 8.290 nan 0.000 0.550 42 G N 0.776 109.528 108.800 -0.080 0.000 2.627 42 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.312 42 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.312 42 G C 1.194 175.964 174.900 -0.216 0.000 1.299 42 G CA 1.849 46.871 45.100 -0.129 0.000 0.989 42 G HN 1.175 nan 8.290 nan 0.000 0.547 43 T N -1.181 113.250 114.554 -0.205 0.000 3.176 43 T HA 0.703 5.053 4.350 -0.001 0.000 0.263 43 T C 0.928 175.589 174.700 -0.066 0.000 1.021 43 T CA 1.149 63.103 62.100 -0.243 0.000 0.905 43 T CB 0.174 68.914 68.868 -0.213 0.000 1.057 43 T HN 1.825 nan 8.240 nan 0.000 0.558 44 A N 0.382 123.173 122.820 -0.049 0.000 2.366 44 A HA 0.741 5.060 4.320 -0.001 0.000 0.250 44 A C 1.118 178.704 177.584 0.004 0.000 1.099 44 A CA 0.067 52.093 52.037 -0.018 0.000 0.794 44 A CB -0.092 18.896 19.000 -0.021 0.000 1.056 44 A HN 0.538 nan 8.150 nan 0.000 0.499 45 G N -1.365 107.435 108.800 0.000 0.000 2.844 45 G HA2 0.336 4.295 3.960 -0.001 0.000 0.204 45 G HA3 0.336 4.295 3.960 -0.001 0.000 0.204 45 G C 0.889 175.789 174.900 -0.000 0.000 1.815 45 G CA 0.514 45.613 45.100 -0.002 0.000 0.739 45 G HN 0.572 nan 8.290 nan 0.000 0.807 46 M N 2.016 121.616 119.600 0.000 0.000 2.539 46 M HA 0.043 4.522 4.480 -0.001 0.000 0.261 46 M C 2.216 178.519 176.300 0.005 0.000 1.069 46 M CA 1.166 56.469 55.300 0.004 0.000 1.081 46 M CB -0.194 32.406 32.600 0.001 0.000 1.412 46 M HN 0.504 nan 8.290 nan 0.000 0.482 47 E N -0.979 119.222 120.200 0.002 0.000 2.409 47 E HA -0.149 4.200 4.350 -0.001 0.000 0.198 47 E C 1.259 177.861 176.600 0.004 0.000 1.024 47 E CA 0.812 57.214 56.400 0.002 0.000 0.861 47 E CB -0.423 29.276 29.700 -0.002 0.000 0.788 47 E HN 0.382 nan 8.360 nan 0.000 0.521 48 L N 0.688 121.913 121.223 0.005 0.000 2.558 48 L HA 0.080 4.419 4.340 -0.001 0.000 0.225 48 L C 2.042 178.919 176.870 0.012 0.000 1.128 48 L CA 0.180 55.023 54.840 0.006 0.000 0.868 48 L CB -0.932 41.130 42.059 0.005 0.000 1.006 48 L HN 0.104 nan 8.230 nan 0.000 0.454 49 L N 0.460 121.692 121.223 0.016 0.000 2.010 49 L HA -0.195 4.145 4.340 -0.001 0.000 0.219 49 L C 2.302 179.187 176.870 0.025 0.000 1.077 49 L CA 2.389 57.243 54.840 0.024 0.000 0.773 49 L CB -1.163 40.913 42.059 0.027 0.000 0.892 49 L HN 0.303 nan 8.230 nan 0.000 0.436 50 G N -1.696 107.116 108.800 0.021 0.000 2.408 50 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.217 50 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.217 50 G C 1.307 176.218 174.900 0.018 0.000 1.150 50 G CA 0.771 45.884 45.100 0.021 0.000 0.776 50 G HN 0.459 nan 8.290 nan 0.000 0.542 51 D N 0.550 120.958 120.400 0.014 0.000 2.117 51 D HA -0.047 4.593 4.640 -0.001 0.000 0.198 51 D C 2.548 178.854 176.300 0.010 0.000 0.982 51 D CA 0.809 54.816 54.000 0.011 0.000 0.828 51 D CB -0.178 40.626 40.800 0.007 0.000 0.967 51 D HN 0.317 nan 8.370 nan 0.000 0.464 52 M N 0.575 120.180 119.600 0.008 0.000 2.492 52 M HA 0.045 4.524 4.480 -0.001 0.000 0.262 52 M C 0.958 177.255 176.300 -0.006 0.000 1.090 52 M CA 0.108 55.407 55.300 -0.002 0.000 1.110 52 M CB 0.213 32.810 32.600 -0.004 0.000 1.407 52 M HN -0.161 nan 8.290 nan 0.000 0.470 53 A N 0.840 123.667 122.820 0.011 0.000 2.351 53 A HA 0.292 4.611 4.320 -0.001 0.000 0.257 53 A C 0.258 177.854 177.584 0.020 0.000 1.087 53 A CA -0.328 51.721 52.037 0.021 0.000 0.798 53 A CB -0.195 18.826 19.000 0.035 0.000 1.033 53 A HN 0.660 nan 8.150 nan 0.000 0.488 54 N N -0.302 118.413 118.700 0.026 0.000 2.714 54 N HA -0.133 4.606 4.740 -0.001 0.000 0.253 54 N C -0.728 174.796 175.510 0.024 0.000 1.024 54 N CA 0.600 53.666 53.050 0.027 0.000 0.726 54 N CB -0.726 37.777 38.487 0.027 0.000 0.908 54 N HN 0.564 nan 8.380 nan 0.000 0.542 55 R N 0.328 120.840 120.500 0.019 0.000 2.589 55 R HA 0.248 4.588 4.340 -0.001 0.000 0.293 55 R C 0.517 176.840 176.300 0.038 0.000 0.963 55 R CA -0.666 55.452 56.100 0.030 0.000 0.905 55 R CB 0.995 31.309 30.300 0.023 0.000 1.144 55 R HN 0.143 nan 8.270 nan 0.000 0.459 56 D N 0.166 120.600 120.400 0.057 0.000 2.162 56 D HA -0.068 4.571 4.640 -0.001 0.000 0.203 56 D C 0.006 176.361 176.300 0.092 0.000 0.967 56 D CA 1.418 55.451 54.000 0.054 0.000 0.840 56 D CB 0.493 41.321 40.800 0.047 0.000 0.972 56 D HN 0.475 nan 8.370 nan 0.000 0.482 57 H N -0.732 118.344 119.070 0.010 0.000 2.759 57 H HA 0.377 4.933 4.556 -0.001 0.000 0.354 57 H C -1.660 173.662 175.328 -0.010 0.000 1.074 57 H CA -0.919 55.129 56.048 0.000 0.000 1.226 57 H CB 1.830 31.599 29.762 0.013 0.000 1.648 57 H HN -0.120 nan 8.280 nan 0.000 0.529 58 L N 6.778 128.134 121.223 0.221 0.000 2.325 58 L HA 0.513 4.853 4.340 -0.001 0.000 0.281 58 L C -1.657 175.221 176.870 0.013 0.000 1.004 58 L CA -0.337 54.531 54.840 0.046 0.000 0.823 58 L CB 0.905 42.959 42.059 -0.008 0.000 1.236 58 L HN 0.563 nan 8.230 nan 0.000 0.415 59 I N 6.302 126.815 120.570 -0.096 0.000 2.406 59 I HA 0.462 4.632 4.170 -0.001 0.000 0.290 59 I C -0.604 175.492 176.117 -0.033 0.000 0.999 59 I CA -0.363 60.868 61.300 -0.116 0.000 1.124 59 I CB 1.700 39.554 38.000 -0.244 0.000 1.289 59 I HN 0.517 nan 8.210 nan 0.000 0.441 60 I N 5.383 125.962 120.570 0.015 0.000 2.474 60 I HA 0.664 4.833 4.170 -0.001 0.000 0.294 60 I C -0.042 176.116 176.117 0.070 0.000 1.005 60 I CA -0.604 60.737 61.300 0.069 0.000 1.113 60 I CB 1.981 40.082 38.000 0.169 0.000 1.289 60 I HN 0.574 nan 8.210 nan 0.000 0.436 61 A N 4.155 127.014 122.820 0.066 0.000 2.318 61 A HA 0.797 5.116 4.320 -0.001 0.000 0.324 61 A C -1.102 176.539 177.584 0.095 0.000 1.170 61 A CA -0.248 51.827 52.037 0.063 0.000 0.810 61 A CB 1.302 20.320 19.000 0.031 0.000 1.198 61 A HN 0.707 nan 8.150 nan 0.000 0.484 62 D N 0.012 120.477 120.400 0.110 0.000 2.653 62 D HA 0.557 5.196 4.640 -0.001 0.000 0.258 62 D C -0.555 175.814 176.300 0.116 0.000 1.252 62 D CA 0.287 54.367 54.000 0.134 0.000 0.777 62 D CB 1.733 42.661 40.800 0.215 0.000 1.339 62 D HN 0.793 nan 8.370 nan 0.000 0.422 63 A N 1.510 124.399 122.820 0.114 0.000 2.401 63 A HA 0.559 4.878 4.320 -0.001 0.000 0.259 63 A C 0.092 177.738 177.584 0.103 0.000 1.103 63 A CA -0.203 51.889 52.037 0.092 0.000 0.789 63 A CB 0.025 19.072 19.000 0.079 0.000 1.035 63 A HN 0.480 nan 8.150 nan 0.000 0.491 64 I N 3.701 124.320 120.570 0.080 0.000 2.312 64 I HA 0.196 4.365 4.170 -0.001 0.000 0.290 64 I C 0.847 177.000 176.117 0.060 0.000 1.008 64 I CA -0.219 61.128 61.300 0.077 0.000 1.226 64 I CB 1.663 39.699 38.000 0.060 0.000 1.371 64 I HN 0.594 nan 8.210 nan 0.000 0.468 65 V N 1.617 121.567 119.914 0.060 0.000 3.528 65 V HA 0.140 4.259 4.120 -0.001 0.000 0.294 65 V C 1.065 177.181 176.094 0.037 0.000 1.404 65 V CA 0.417 62.745 62.300 0.046 0.000 1.065 65 V CB 0.279 32.130 31.823 0.046 0.000 0.904 65 V HN 0.756 nan 8.190 nan 0.000 0.435 66 S N -0.754 114.970 115.700 0.039 0.000 2.588 66 S HA 0.472 4.942 4.470 -0.001 0.000 0.245 66 S C 0.152 174.767 174.600 0.025 0.000 1.021 66 S CA -0.496 57.722 58.200 0.031 0.000 1.006 66 S CB -0.231 62.990 63.200 0.036 0.000 0.830 66 S HN 0.574 nan 8.310 nan 0.000 0.468 67 K N 0.855 121.270 120.400 0.024 0.000 2.422 67 K HA 0.393 4.713 4.320 -0.001 0.000 0.251 67 K C -1.315 175.295 176.600 0.017 0.000 0.933 67 K CA -0.721 55.577 56.287 0.018 0.000 0.798 67 K CB 1.647 34.158 32.500 0.017 0.000 1.238 67 K HN -0.143 nan 8.250 nan 0.000 0.428 68 K N 2.242 122.650 120.400 0.013 0.000 2.502 68 K HA 0.216 4.536 4.320 -0.001 0.000 0.244 68 K C -0.936 175.670 176.600 0.011 0.000 1.249 68 K CA -0.092 56.202 56.287 0.012 0.000 1.193 68 K CB -0.394 32.112 32.500 0.010 0.000 1.674 68 K HN 0.400 nan 8.250 nan 0.000 0.302 69 N N -0.405 118.302 118.700 0.012 0.000 2.381 69 N HA 0.563 5.303 4.740 -0.001 0.000 0.294 69 N C -1.124 174.393 175.510 0.012 0.000 1.216 69 N CA -0.833 52.224 53.050 0.011 0.000 0.803 69 N CB 1.386 39.880 38.487 0.012 0.000 1.372 69 N HN 0.236 nan 8.380 nan 0.000 0.500 70 A N 0.912 123.739 122.820 0.011 0.000 2.462 70 A HA 0.366 4.685 4.320 -0.001 0.000 0.243 70 A C -2.213 175.379 177.584 0.014 0.000 1.076 70 A CA -0.808 51.236 52.037 0.012 0.000 0.773 70 A CB -0.430 18.576 19.000 0.010 0.000 1.010 70 A HN 0.455 nan 8.150 nan 0.000 0.493 71 P HA 0.202 nan 4.420 nan 0.000 0.264 71 P C 1.052 178.362 177.300 0.017 0.000 1.183 71 P CA 2.007 65.118 63.100 0.017 0.000 0.763 71 P CB 0.530 32.239 31.700 0.016 0.000 0.807 72 G N 1.398 110.209 108.800 0.019 0.000 2.194 72 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.236 72 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.236 72 G C 0.302 175.212 174.900 0.017 0.000 0.987 72 G CA -0.006 45.105 45.100 0.018 0.000 0.635 72 G HN 0.599 nan 8.290 nan 0.000 0.520 73 T N 1.740 116.304 114.554 0.016 0.000 2.870 73 T HA 0.485 4.835 4.350 -0.001 0.000 0.300 73 T C 0.425 175.135 174.700 0.016 0.000 0.989 73 T CA 0.637 62.745 62.100 0.015 0.000 1.139 73 T CB 1.302 70.179 68.868 0.014 0.000 0.920 73 T HN 0.444 nan 8.240 nan 0.000 0.537 74 M N 4.327 123.936 119.600 0.014 0.000 2.300 74 M HA 0.587 5.066 4.480 -0.001 0.000 0.348 74 M C -1.199 175.108 176.300 0.012 0.000 1.151 74 M CA -0.485 54.824 55.300 0.015 0.000 1.046 74 M CB 0.774 33.382 32.600 0.013 0.000 1.647 74 M HN 0.550 nan 8.290 nan 0.000 0.451 75 M N 5.055 124.662 119.600 0.012 0.000 2.393 75 M HA 0.485 4.965 4.480 -0.001 0.000 0.299 75 M C -1.591 174.711 176.300 0.003 0.000 1.103 75 M CA -0.655 54.649 55.300 0.007 0.000 0.910 75 M CB 2.423 35.026 32.600 0.006 0.000 1.659 75 M HN 0.563 nan 8.290 nan 0.000 0.445 76 I N 3.701 124.271 120.570 -0.001 0.000 2.406 76 I HA 0.530 4.699 4.170 -0.001 0.000 0.290 76 I C -1.172 174.938 176.117 -0.011 0.000 0.999 76 I CA -0.191 61.108 61.300 -0.002 0.000 1.124 76 I CB 1.638 39.641 38.000 0.004 0.000 1.289 76 I HN 0.472 nan 8.210 nan 0.000 0.441 77 L N 6.701 127.910 121.223 -0.024 0.000 2.381 77 L HA 0.673 5.013 4.340 -0.001 0.000 0.268 77 L C -0.297 176.552 176.870 -0.035 0.000 0.997 77 L CA -0.481 54.336 54.840 -0.039 0.000 0.818 77 L CB 1.941 43.954 42.059 -0.077 0.000 1.310 77 L HN 0.451 nan 8.230 nan 0.000 0.416 78 R N 1.031 121.517 120.500 -0.024 0.000 2.807 78 R HA 0.541 4.880 4.340 -0.001 0.000 0.276 78 R C -0.694 175.607 176.300 0.001 0.000 0.979 78 R CA -0.887 55.211 56.100 -0.004 0.000 0.928 78 R CB 1.693 31.995 30.300 0.004 0.000 1.191 78 R HN 0.730 nan 8.270 nan 0.000 0.471 79 D N 1.011 121.428 120.400 0.027 0.000 3.740 79 D HA -0.276 4.364 4.640 -0.001 0.000 0.147 79 D C 0.993 177.347 176.300 0.091 0.000 0.885 79 D CA 1.484 55.533 54.000 0.081 0.000 1.051 79 D CB -0.265 40.574 40.800 0.065 0.000 0.480 79 D HN 0.616 nan 8.370 nan 0.000 0.469 80 E N 1.302 121.542 120.200 0.066 0.000 2.265 80 E HA -0.138 4.212 4.350 -0.001 0.000 0.196 80 E C 1.985 178.588 176.600 0.005 0.000 0.996 80 E CA 0.974 57.398 56.400 0.040 0.000 0.832 80 E CB -0.286 29.415 29.700 0.002 0.000 0.756 80 E HN 0.531 nan 8.360 nan 0.000 0.491 81 E N 0.287 120.477 120.200 -0.017 0.000 2.204 81 E HA -0.116 4.233 4.350 -0.001 0.000 0.194 81 E C 2.171 178.705 176.600 -0.109 0.000 0.989 81 E CA 1.035 57.405 56.400 -0.050 0.000 0.824 81 E CB -0.016 29.654 29.700 -0.049 0.000 0.756 81 E HN 0.180 nan 8.360 nan 0.000 0.477 82 V N 0.310 120.139 119.914 -0.142 0.000 2.446 82 V HA -0.015 4.104 4.120 -0.001 0.000 0.244 82 V C -1.095 174.757 176.094 -0.402 0.000 1.039 82 V CA 0.918 62.997 62.300 -0.368 0.000 1.045 82 V CB -0.847 30.703 31.823 -0.455 0.000 0.681 82 V HN 0.064 nan 8.190 nan 0.000 0.459 83 P HA -0.115 nan 4.420 nan 0.000 0.215 83 P C 1.992 179.308 177.300 0.027 0.000 1.157 83 P CA 2.674 65.799 63.100 0.042 0.000 0.868 83 P CB -0.383 31.395 31.700 0.130 0.000 0.788 84 A N -0.587 122.228 122.820 -0.008 0.000 1.883 84 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 84 A C 2.240 179.821 177.584 -0.005 0.000 1.186 84 A CA 1.838 53.874 52.037 -0.001 0.000 0.624 84 A CB -1.765 17.228 19.000 -0.013 0.000 0.822 84 A HN 0.203 nan 8.150 nan 0.000 0.444 85 L N -1.883 119.299 121.223 -0.067 0.000 2.083 85 L HA -0.073 4.266 4.340 -0.001 0.000 0.209 85 L C 2.023 178.947 176.870 0.091 0.000 1.083 85 L CA 1.715 56.531 54.840 -0.041 0.000 0.752 85 L CB -0.365 41.617 42.059 -0.128 0.000 0.899 85 L HN 0.314 nan 8.230 nan 0.000 0.433 86 F N -0.499 119.444 119.950 -0.012 0.000 2.407 86 F HA 0.020 4.546 4.527 -0.001 0.000 0.299 86 F C 1.483 177.263 175.800 -0.033 0.000 1.097 86 F CA 0.281 58.259 58.000 -0.037 0.000 1.422 86 F CB -1.488 37.491 39.000 -0.036 0.000 1.067 86 F HN -0.049 nan 8.300 nan 0.000 0.539 87 T N 2.700 117.350 114.554 0.159 0.000 3.781 87 T HA 0.183 4.532 4.350 -0.001 0.000 0.286 87 T C -0.005 174.729 174.700 0.056 0.000 1.277 87 T CA -0.248 61.904 62.100 0.085 0.000 1.136 87 T CB -1.271 67.636 68.868 0.065 0.000 1.202 87 T HN 0.348 nan 8.240 nan 0.000 0.884 88 N N -0.278 118.450 118.700 0.046 0.000 2.697 88 N HA 0.485 5.224 4.740 -0.001 0.000 0.272 88 N C -0.287 175.231 175.510 0.014 0.000 1.381 88 N CA -1.211 51.857 53.050 0.030 0.000 0.797 88 N CB 1.437 39.945 38.487 0.036 0.000 1.523 88 N HN -0.048 nan 8.380 nan 0.000 0.518 89 K N -0.314 120.093 120.400 0.011 0.000 2.438 89 K HA 0.436 4.756 4.320 -0.001 0.000 0.205 89 K C 0.361 176.964 176.600 0.006 0.000 1.033 89 K CA -0.015 56.276 56.287 0.006 0.000 1.089 89 K CB 0.181 32.685 32.500 0.007 0.000 0.857 89 K HN 0.495 nan 8.250 nan 0.000 0.522 90 I N -0.361 120.214 120.570 0.007 0.000 2.731 90 I HA -0.038 4.131 4.170 -0.001 0.000 0.260 90 I C 0.864 176.985 176.117 0.007 0.000 1.138 90 I CA 0.541 61.847 61.300 0.010 0.000 1.461 90 I CB 0.559 38.569 38.000 0.016 0.000 1.128 90 I HN -0.094 nan 8.210 nan 0.000 0.438 91 S N 1.001 116.695 115.700 -0.010 0.000 2.669 91 S HA 0.346 4.816 4.470 -0.001 0.000 0.315 91 S C -1.901 172.658 174.600 -0.068 0.000 1.106 91 S CA -1.613 56.571 58.200 -0.027 0.000 1.107 91 S CB 1.088 64.252 63.200 -0.059 0.000 0.990 91 S HN -0.162 nan 8.310 nan 0.000 0.471 92 P HA -0.114 nan 4.420 nan 0.000 0.217 92 P C 1.112 178.389 177.300 -0.039 0.000 1.150 92 P CA 1.283 64.370 63.100 -0.022 0.000 0.832 92 P CB -0.113 31.593 31.700 0.010 0.000 0.787 93 H N -0.568 118.457 119.070 -0.075 0.000 2.457 93 H HA -0.032 4.524 4.556 -0.001 0.000 0.294 93 H C 1.808 177.017 175.328 -0.198 0.000 1.064 93 H CA 1.397 57.376 56.048 -0.114 0.000 1.330 93 H CB -0.953 28.749 29.762 -0.100 0.000 1.395 93 H HN 0.126 nan 8.280 nan 0.000 0.541 94 Q N -0.312 118.976 119.800 -0.854 0.000 2.119 94 Q HA -0.065 4.274 4.340 -0.001 0.000 0.201 94 Q C 2.164 177.914 176.000 -0.417 0.000 0.972 94 Q CA 1.200 56.502 55.803 -0.836 0.000 0.847 94 Q CB -0.045 28.344 28.738 -0.582 0.000 0.903 94 Q HN 0.441 nan 8.270 nan 0.000 0.433 95 L N 0.386 121.486 121.223 -0.205 0.000 2.141 95 L HA -0.026 4.313 4.340 -0.001 0.000 0.209 95 L C 2.050 178.879 176.870 -0.069 0.000 1.094 95 L CA 1.929 56.723 54.840 -0.077 0.000 0.763 95 L CB -0.831 41.204 42.059 -0.040 0.000 0.908 95 L HN 0.158 nan 8.230 nan 0.000 0.437 96 G N -0.730 108.014 108.800 -0.093 0.000 2.432 96 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.219 96 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.219 96 G C 1.466 176.329 174.900 -0.062 0.000 1.135 96 G CA 0.743 45.810 45.100 -0.055 0.000 0.767 96 G HN 0.319 nan 8.290 nan 0.000 0.550 97 L N 1.247 122.378 121.223 -0.153 0.000 2.056 97 L HA 0.172 4.511 4.340 -0.001 0.000 0.207 97 L C 3.214 180.106 176.870 0.037 0.000 1.078 97 L CA 1.437 56.198 54.840 -0.132 0.000 0.749 97 L CB -1.155 40.632 42.059 -0.454 0.000 0.901 97 L HN 0.291 nan 8.230 nan 0.000 0.433 98 A N -0.706 122.156 122.820 0.070 0.000 1.940 98 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 98 A C 1.975 179.624 177.584 0.108 0.000 1.176 98 A CA 1.844 53.982 52.037 0.168 0.000 0.631 98 A CB -0.529 18.562 19.000 0.151 0.000 0.814 98 A HN 0.418 nan 8.150 nan 0.000 0.446 99 D N -0.253 120.179 120.400 0.052 0.000 2.117 99 D HA -0.091 4.548 4.640 -0.001 0.000 0.198 99 D C 2.086 178.418 176.300 0.053 0.000 0.982 99 D CA 1.380 55.404 54.000 0.039 0.000 0.828 99 D CB -0.459 40.347 40.800 0.009 0.000 0.967 99 D HN 0.235 nan 8.370 nan 0.000 0.464 100 V N 1.292 121.238 119.914 0.053 0.000 2.295 100 V HA -0.221 3.899 4.120 -0.001 0.000 0.246 100 V C 2.670 178.827 176.094 0.105 0.000 1.049 100 V CA 1.162 63.499 62.300 0.061 0.000 1.024 100 V CB -0.496 31.353 31.823 0.042 0.000 0.648 100 V HN 0.195 nan 8.190 nan 0.000 0.447 101 L N -0.317 120.992 121.223 0.143 0.000 2.083 101 L HA -0.160 4.179 4.340 -0.001 0.000 0.209 101 L C 2.627 179.684 176.870 0.312 0.000 1.083 101 L CA 1.583 56.562 54.840 0.231 0.000 0.752 101 L CB -0.634 41.588 42.059 0.271 0.000 0.899 101 L HN 0.302 nan 8.230 nan 0.000 0.433 102 S N -0.076 115.747 115.700 0.205 0.000 2.368 102 S HA -0.178 4.291 4.470 -0.001 0.000 0.225 102 S C 2.233 176.932 174.600 0.165 0.000 1.030 102 S CA 1.192 59.487 58.200 0.159 0.000 0.999 102 S CB -0.307 62.945 63.200 0.086 0.000 0.844 102 S HN 0.504 nan 8.310 nan 0.000 0.459 103 A N 1.696 124.590 122.820 0.123 0.000 1.865 103 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 103 A C 2.033 179.748 177.584 0.220 0.000 1.191 103 A CA 1.392 53.499 52.037 0.118 0.000 0.623 103 A CB -0.839 18.199 19.000 0.063 0.000 0.826 103 A HN 0.376 nan 8.150 nan 0.000 0.444 104 L N -0.362 120.990 121.223 0.214 0.000 2.079 104 L HA -0.143 4.197 4.340 -0.001 0.000 0.210 104 L C 2.535 179.587 176.870 0.303 0.000 1.081 104 L CA 2.249 57.231 54.840 0.238 0.000 0.752 104 L CB -1.109 41.078 42.059 0.212 0.000 0.896 104 L HN 0.569 nan 8.230 nan 0.000 0.433 105 R N -1.316 119.393 120.500 0.349 0.000 2.081 105 R HA -0.230 4.110 4.340 -0.001 0.000 0.235 105 R C 2.424 178.817 176.300 0.155 0.000 1.131 105 R CA 1.455 57.665 56.100 0.184 0.000 0.960 105 R CB -0.505 29.802 30.300 0.011 0.000 0.856 105 R HN 0.257 nan 8.270 nan 0.000 0.436 106 F N 1.037 121.016 119.950 0.047 0.000 2.126 106 F HA -0.190 4.336 4.527 -0.001 0.000 0.299 106 F C 2.037 177.857 175.800 0.033 0.000 1.096 106 F CA 2.010 60.027 58.000 0.028 0.000 1.255 106 F CB -0.251 38.768 39.000 0.031 0.000 0.997 106 F HN 0.147 nan 8.300 nan 0.000 0.479 107 T N -2.214 112.444 114.554 0.173 0.000 3.188 107 T HA 0.308 4.658 4.350 -0.001 0.000 0.250 107 T C 1.307 176.026 174.700 0.031 0.000 1.077 107 T CA 0.329 62.467 62.100 0.062 0.000 0.967 107 T CB -0.582 68.375 68.868 0.149 0.000 1.006 107 T HN 0.690 nan 8.240 nan 0.000 0.552 108 G N 1.289 110.112 108.800 0.038 0.000 2.273 108 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.280 108 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.280 108 G C 0.095 175.045 174.900 0.083 0.000 1.047 108 G CA 0.369 45.495 45.100 0.043 0.000 0.869 108 G HN 0.630 nan 8.290 nan 0.000 0.502 109 E N -1.336 118.943 120.200 0.130 0.000 2.887 109 E HA 0.285 4.634 4.350 -0.001 0.000 0.206 109 E C 0.247 176.938 176.600 0.150 0.000 0.983 109 E CA -0.825 55.645 56.400 0.116 0.000 1.141 109 E CB 0.388 30.139 29.700 0.085 0.000 1.061 109 E HN 0.430 nan 8.360 nan 0.000 0.468 110 F N 3.201 123.173 119.950 0.038 0.000 2.529 110 F HA 0.144 4.671 4.527 -0.001 0.000 0.365 110 F C -1.762 174.060 175.800 0.035 0.000 1.102 110 F CA -2.143 55.882 58.000 0.041 0.000 1.271 110 F CB 0.558 39.581 39.000 0.037 0.000 1.120 110 F HN -0.036 nan 8.300 nan 0.000 0.579 111 P HA -0.107 nan 4.420 nan 0.000 0.263 111 P C 0.112 177.420 177.300 0.014 0.000 1.175 111 P CA 0.136 63.150 63.100 -0.144 0.000 0.761 111 P CB 0.664 32.214 31.700 -0.251 0.000 0.794 112 K N 2.791 123.213 120.400 0.037 0.000 2.057 112 K HA -0.123 4.197 4.320 -0.001 0.000 0.207 112 K C 0.513 177.121 176.600 0.013 0.000 1.049 112 K CA 1.314 57.629 56.287 0.047 0.000 0.931 112 K CB 0.123 32.632 32.500 0.014 0.000 0.714 112 K HN 0.351 nan 8.250 nan 0.000 0.440 113 K N 0.503 120.876 120.400 -0.046 0.000 2.427 113 K HA 0.294 4.613 4.320 -0.001 0.000 0.252 113 K C -1.953 174.638 176.600 -0.015 0.000 0.931 113 K CA -0.787 55.419 56.287 -0.136 0.000 0.793 113 K CB 1.434 33.659 32.500 -0.459 0.000 1.211 113 K HN -0.011 nan 8.250 nan 0.000 0.426 114 L N 2.531 123.764 121.223 0.016 0.000 2.381 114 L HA 0.563 4.902 4.340 -0.001 0.000 0.274 114 L C -1.470 175.463 176.870 0.106 0.000 0.988 114 L CA 0.157 55.038 54.840 0.070 0.000 0.824 114 L CB 2.228 44.271 42.059 -0.026 0.000 1.263 114 L HN 0.635 nan 8.230 nan 0.000 0.410 115 T N 5.568 120.214 114.554 0.153 0.000 2.848 115 T HA 0.591 4.940 4.350 -0.001 0.000 0.285 115 T C -1.261 173.455 174.700 0.026 0.000 0.995 115 T CA -0.292 61.871 62.100 0.105 0.000 0.970 115 T CB 1.496 70.478 68.868 0.189 0.000 0.976 115 T HN 0.555 nan 8.240 nan 0.000 0.441 116 L N 4.627 125.846 121.223 -0.007 0.000 2.305 116 L HA 0.802 5.142 4.340 -0.001 0.000 0.284 116 L C -0.569 176.302 176.870 0.001 0.000 1.013 116 L CA -0.788 54.045 54.840 -0.013 0.000 0.819 116 L CB 1.334 43.343 42.059 -0.082 0.000 1.227 116 L HN 0.497 nan 8.230 nan 0.000 0.417 117 V N 4.620 124.543 119.914 0.016 0.000 2.328 117 V HA 0.947 5.066 4.120 -0.001 0.000 0.278 117 V C 0.079 176.193 176.094 0.033 0.000 1.021 117 V CA 0.423 62.732 62.300 0.015 0.000 0.838 117 V CB 0.651 32.477 31.823 0.004 0.000 0.999 117 V HN 0.939 nan 8.190 nan 0.000 0.447 118 G N 4.306 113.125 108.800 0.032 0.000 2.448 118 G HA2 0.661 4.620 3.960 -0.001 0.000 0.324 118 G HA3 0.661 4.620 3.960 -0.001 0.000 0.324 118 G C -1.051 173.872 174.900 0.037 0.000 1.203 118 G CA -0.336 44.792 45.100 0.046 0.000 0.954 118 G HN 1.668 nan 8.290 nan 0.000 0.480 119 V N 2.938 122.878 119.914 0.044 0.000 2.656 119 V HA 0.743 4.863 4.120 -0.001 0.000 0.307 119 V C -0.511 175.606 176.094 0.039 0.000 1.051 119 V CA -1.131 61.190 62.300 0.035 0.000 0.893 119 V CB 1.447 33.288 31.823 0.030 0.000 0.999 119 V HN 0.950 nan 8.190 nan 0.000 0.426 120 I N 8.527 129.116 120.570 0.032 0.000 2.371 120 I HA 0.668 4.837 4.170 -0.001 0.000 0.290 120 I C -2.302 173.833 176.117 0.031 0.000 1.028 120 I CA -1.728 59.592 61.300 0.033 0.000 1.345 120 I CB 1.502 39.519 38.000 0.028 0.000 1.407 120 I HN 0.583 nan 8.210 nan 0.000 0.501 121 P HA 0.097 nan 4.420 nan 0.000 0.274 121 P C -0.346 176.970 177.300 0.027 0.000 1.237 121 P CA -0.058 63.061 63.100 0.033 0.000 0.793 121 P CB 1.180 32.903 31.700 0.037 0.000 0.977 122 E N 0.534 120.750 120.200 0.026 0.000 2.099 122 E HA 0.023 4.372 4.350 -0.001 0.000 0.191 122 E C 0.177 176.789 176.600 0.021 0.000 0.962 122 E CA 0.244 56.657 56.400 0.021 0.000 0.826 122 E CB 0.297 30.008 29.700 0.019 0.000 0.788 122 E HN 0.419 nan 8.360 nan 0.000 0.461 123 S N -0.423 115.293 115.700 0.026 0.000 2.536 123 S HA 0.403 4.872 4.470 -0.001 0.000 0.287 123 S C -0.610 174.011 174.600 0.035 0.000 1.101 123 S CA -0.836 57.379 58.200 0.025 0.000 0.950 123 S CB 1.376 64.587 63.200 0.018 0.000 1.056 123 S HN 0.178 nan 8.310 nan 0.000 0.481 124 L N 3.250 124.492 121.223 0.032 0.000 3.110 124 L HA 0.469 4.808 4.340 -0.001 0.000 0.266 124 L C 0.587 177.479 176.870 0.037 0.000 1.257 124 L CA 0.155 55.017 54.840 0.036 0.000 1.038 124 L CB -0.360 41.719 42.059 0.033 0.000 1.395 124 L HN 0.688 nan 8.230 nan 0.000 0.566 125 E N 1.343 121.567 120.200 0.040 0.000 2.392 125 E HA 0.169 4.518 4.350 -0.001 0.000 0.259 125 E C -2.116 174.525 176.600 0.069 0.000 1.108 125 E CA -1.830 54.594 56.400 0.039 0.000 0.916 125 E CB 0.296 30.007 29.700 0.018 0.000 0.989 125 E HN -0.010 nan 8.360 nan 0.000 0.432 126 P HA 0.083 nan 4.420 nan 0.000 0.264 126 P C -0.693 176.694 177.300 0.145 0.000 1.229 126 P CA 0.770 63.911 63.100 0.070 0.000 0.780 126 P CB 0.071 31.798 31.700 0.044 0.000 0.808 127 H N 2.298 121.366 119.070 -0.004 0.000 2.967 127 H HA 0.288 4.843 4.556 -0.001 0.000 0.279 127 H C -1.660 173.664 175.328 -0.006 0.000 1.227 127 H CA -0.555 55.490 56.048 -0.004 0.000 1.549 127 H CB 0.174 29.934 29.762 -0.002 0.000 1.984 127 H HN 0.137 nan 8.280 nan 0.000 0.505 128 I N 4.337 124.574 120.570 -0.555 0.000 2.297 128 I HA 0.622 4.791 4.170 -0.001 0.000 0.291 128 I C 0.385 176.107 176.117 -0.658 0.000 1.033 128 I CA 0.552 61.590 61.300 -0.436 0.000 1.253 128 I CB 1.092 38.948 38.000 -0.240 0.000 1.396 128 I HN 0.879 nan 8.210 nan 0.000 0.476 129 G N 6.247 114.835 108.800 -0.353 0.000 2.350 129 G HA2 0.107 4.066 3.960 -0.001 0.000 0.274 129 G HA3 0.107 4.066 3.960 -0.001 0.000 0.274 129 G C -1.108 173.801 174.900 0.015 0.000 1.621 129 G CA -1.053 43.946 45.100 -0.169 0.000 0.935 129 G HN 0.386 nan 8.290 nan 0.000 0.694 130 L N 1.192 122.431 121.223 0.027 0.000 2.453 130 L HA 0.526 4.865 4.340 -0.001 0.000 0.261 130 L C 1.546 178.459 176.870 0.071 0.000 1.179 130 L CA -0.429 54.439 54.840 0.048 0.000 0.813 130 L CB 1.146 43.220 42.059 0.027 0.000 1.110 130 L HN 0.600 nan 8.230 nan 0.000 0.466 131 T N 1.374 115.966 114.554 0.062 0.000 2.860 131 T HA 0.121 4.470 4.350 -0.001 0.000 0.299 131 T C -1.620 173.101 174.700 0.036 0.000 1.045 131 T CA -1.228 60.901 62.100 0.048 0.000 1.071 131 T CB 1.212 70.102 68.868 0.038 0.000 0.985 131 T HN 0.395 nan 8.240 nan 0.000 0.537 132 P HA -0.046 nan 4.420 nan 0.000 0.218 132 P C 1.532 178.843 177.300 0.019 0.000 1.149 132 P CA 0.982 64.095 63.100 0.022 0.000 0.817 132 P CB -0.038 31.673 31.700 0.018 0.000 0.785 133 T N -2.770 111.795 114.554 0.019 0.000 3.023 133 T HA -0.019 4.330 4.350 -0.001 0.000 0.266 133 T C 1.601 176.312 174.700 0.019 0.000 1.093 133 T CA 0.880 62.990 62.100 0.017 0.000 1.129 133 T CB -0.837 68.040 68.868 0.015 0.000 0.899 133 T HN -0.148 nan 8.240 nan 0.000 0.491 134 V N 0.717 120.644 119.914 0.022 0.000 2.992 134 V HA 0.150 4.269 4.120 -0.001 0.000 0.250 134 V C 2.497 178.604 176.094 0.022 0.000 1.090 134 V CA 1.410 63.724 62.300 0.023 0.000 1.101 134 V CB -0.106 31.733 31.823 0.027 0.000 0.743 134 V HN 0.559 nan 8.190 nan 0.000 0.468 135 E N 1.003 121.216 120.200 0.022 0.000 2.150 135 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 135 E C 2.100 178.711 176.600 0.018 0.000 0.985 135 E CA 1.282 57.693 56.400 0.019 0.000 0.814 135 E CB -0.159 29.552 29.700 0.020 0.000 0.752 135 E HN 0.566 nan 8.360 nan 0.000 0.466 136 A N 0.341 123.171 122.820 0.017 0.000 2.119 136 A HA -0.065 4.255 4.320 -0.001 0.000 0.217 136 A C 1.803 179.397 177.584 0.017 0.000 1.153 136 A CA 0.760 52.807 52.037 0.016 0.000 0.692 136 A CB -0.108 18.901 19.000 0.015 0.000 0.799 136 A HN 0.260 nan 8.150 nan 0.000 0.458 137 M N -0.560 119.050 119.600 0.018 0.000 2.495 137 M HA 0.252 4.731 4.480 -0.001 0.000 0.237 137 M C 1.460 177.771 176.300 0.019 0.000 1.131 137 M CA 0.277 55.587 55.300 0.018 0.000 1.032 137 M CB -0.851 31.759 32.600 0.018 0.000 1.513 137 M HN 0.398 nan 8.290 nan 0.000 0.488 138 I N 0.124 120.706 120.570 0.020 0.000 2.226 138 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 138 I C 2.339 178.472 176.117 0.026 0.000 1.100 138 I CA 1.189 62.502 61.300 0.022 0.000 1.374 138 I CB -0.115 37.898 38.000 0.022 0.000 1.057 138 I HN 0.217 nan 8.210 nan 0.000 0.413 139 E N 0.829 121.046 120.200 0.028 0.000 2.047 139 E HA -0.136 4.213 4.350 -0.001 0.000 0.191 139 E C -0.576 176.040 176.600 0.027 0.000 0.987 139 E CA 1.474 57.895 56.400 0.035 0.000 0.799 139 E CB -1.165 28.555 29.700 0.033 0.000 0.752 139 E HN 0.291 nan 8.360 nan 0.000 0.449 140 P HA -0.143 nan 4.420 nan 0.000 0.215 140 P C 0.868 178.173 177.300 0.007 0.000 1.153 140 P CA 2.095 65.203 63.100 0.013 0.000 0.853 140 P CB -0.101 31.607 31.700 0.013 0.000 0.788 141 A N -0.796 122.030 122.820 0.009 0.000 1.930 141 A HA -0.140 4.180 4.320 -0.001 0.000 0.217 141 A C 2.124 179.703 177.584 -0.009 0.000 1.175 141 A CA 1.191 53.230 52.037 0.003 0.000 0.627 141 A CB -1.610 17.396 19.000 0.010 0.000 0.815 141 A HN 0.109 nan 8.150 nan 0.000 0.443 142 L N 0.511 121.733 121.223 -0.002 0.000 2.083 142 L HA -0.149 4.190 4.340 -0.001 0.000 0.209 142 L C 2.244 179.079 176.870 -0.058 0.000 1.083 142 L CA 2.130 56.958 54.840 -0.020 0.000 0.752 142 L CB -0.720 41.356 42.059 0.027 0.000 0.899 142 L HN 0.518 nan 8.230 nan 0.000 0.433 143 E N -1.262 118.920 120.200 -0.031 0.000 2.110 143 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 143 E C 2.037 178.609 176.600 -0.047 0.000 0.988 143 E CA 0.936 57.311 56.400 -0.042 0.000 0.804 143 E CB -0.127 29.567 29.700 -0.010 0.000 0.745 143 E HN 0.555 nan 8.360 nan 0.000 0.458 144 Q N 0.413 120.193 119.800 -0.032 0.000 2.079 144 Q HA -0.108 4.232 4.340 -0.001 0.000 0.200 144 Q C 2.559 178.532 176.000 -0.046 0.000 0.974 144 Q CA 1.276 57.063 55.803 -0.027 0.000 0.840 144 Q CB -0.525 28.205 28.738 -0.014 0.000 0.898 144 Q HN 0.363 nan 8.270 nan 0.000 0.430 145 V N -0.868 119.007 119.914 -0.065 0.000 2.515 145 V HA -0.162 3.957 4.120 -0.001 0.000 0.250 145 V C 2.003 178.025 176.094 -0.120 0.000 1.058 145 V CA 1.030 63.275 62.300 -0.091 0.000 1.064 145 V CB -0.431 31.336 31.823 -0.095 0.000 0.675 145 V HN 0.131 nan 8.190 nan 0.000 0.461 146 L N 1.167 122.301 121.223 -0.148 0.000 2.046 146 L HA 0.024 4.364 4.340 -0.001 0.000 0.208 146 L C 2.874 179.684 176.870 -0.100 0.000 1.077 146 L CA 2.338 57.071 54.840 -0.178 0.000 0.747 146 L CB -1.670 40.243 42.059 -0.242 0.000 0.896 146 L HN 0.464 nan 8.230 nan 0.000 0.432 147 A N -0.979 121.803 122.820 -0.063 0.000 1.898 147 A HA -0.096 4.224 4.320 -0.001 0.000 0.216 147 A C 2.480 180.066 177.584 0.003 0.000 1.181 147 A CA 1.644 53.667 52.037 -0.024 0.000 0.620 147 A CB -0.844 18.148 19.000 -0.013 0.000 0.819 147 A HN 0.390 nan 8.150 nan 0.000 0.442 148 A N -0.672 122.149 122.820 0.002 0.000 1.902 148 A HA -0.044 4.275 4.320 -0.001 0.000 0.217 148 A C 2.037 179.658 177.584 0.062 0.000 1.181 148 A CA 1.728 53.806 52.037 0.067 0.000 0.623 148 A CB -0.537 18.468 19.000 0.008 0.000 0.818 148 A HN 0.399 nan 8.150 nan 0.000 0.443 149 L N -0.157 121.040 121.223 -0.042 0.000 2.017 149 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 149 L C 2.541 179.428 176.870 0.029 0.000 1.073 149 L CA 2.181 57.002 54.840 -0.032 0.000 0.745 149 L CB -0.962 41.042 42.059 -0.092 0.000 0.894 149 L HN 0.541 nan 8.230 nan 0.000 0.432 150 R N -0.253 120.253 120.500 0.010 0.000 2.120 150 R HA -0.207 4.133 4.340 -0.001 0.000 0.234 150 R C 2.125 178.452 176.300 0.045 0.000 1.123 150 R CA 1.511 57.624 56.100 0.021 0.000 0.975 150 R CB -0.148 30.153 30.300 0.001 0.000 0.866 150 R HN 0.507 nan 8.270 nan 0.000 0.446 151 E N -0.262 119.975 120.200 0.061 0.000 2.265 151 E HA -0.099 4.251 4.350 -0.001 0.000 0.196 151 E C 0.647 177.291 176.600 0.074 0.000 0.996 151 E CA 1.213 57.651 56.400 0.064 0.000 0.832 151 E CB 0.121 29.867 29.700 0.076 0.000 0.756 151 E HN 0.219 nan 8.360 nan 0.000 0.491 152 S N -0.973 114.801 115.700 0.123 0.000 2.577 152 S HA 0.238 4.707 4.470 -0.001 0.000 0.219 152 S C 0.860 175.523 174.600 0.105 0.000 0.962 152 S CA 0.405 58.682 58.200 0.128 0.000 0.921 152 S CB 1.034 64.372 63.200 0.230 0.000 0.789 152 S HN 0.556 nan 8.310 nan 0.000 0.497 153 G N 1.356 110.207 108.800 0.084 0.000 2.141 153 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.231 153 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.231 153 G C 0.083 175.044 174.900 0.102 0.000 0.984 153 G CA 0.169 45.316 45.100 0.079 0.000 0.660 153 G HN 0.886 nan 8.290 nan 0.000 0.525 154 V N -1.003 118.968 119.914 0.093 0.000 2.483 154 V HA 0.888 5.008 4.120 -0.001 0.000 0.295 154 V C -0.310 175.794 176.094 0.017 0.000 1.035 154 V CA -0.715 61.628 62.300 0.071 0.000 0.896 154 V CB 1.945 33.792 31.823 0.040 0.000 0.986 154 V HN 0.334 nan 8.190 nan 0.000 0.447 155 E N 4.503 124.711 120.200 0.013 0.000 2.158 155 E HA 0.751 5.100 4.350 -0.001 0.000 0.271 155 E C -0.279 176.317 176.600 -0.007 0.000 0.911 155 E CA -0.184 56.217 56.400 0.002 0.000 0.767 155 E CB 1.765 31.476 29.700 0.018 0.000 1.120 155 E HN 1.204 nan 8.360 nan 0.000 0.405 156 A N 4.283 127.090 122.820 -0.021 0.000 2.309 156 A HA 0.600 4.919 4.320 -0.001 0.000 0.298 156 A C -0.776 176.889 177.584 0.134 0.000 1.165 156 A CA -0.510 51.533 52.037 0.010 0.000 0.821 156 A CB 0.326 19.238 19.000 -0.148 0.000 1.102 156 A HN 0.605 nan 8.150 nan 0.000 0.500 157 I N 3.679 124.355 120.570 0.176 0.000 2.378 157 I HA 0.370 4.540 4.170 -0.001 0.000 0.291 157 I C -2.208 174.003 176.117 0.157 0.000 0.992 157 I CA -2.066 59.325 61.300 0.152 0.000 1.154 157 I CB 1.966 40.005 38.000 0.064 0.000 1.315 157 I HN 0.382 nan 8.210 nan 0.000 0.448 158 P HA 0.129 nan 4.420 nan 0.000 0.265 158 P C 0.484 177.685 177.300 -0.165 0.000 1.193 158 P CA -0.225 62.730 63.100 -0.241 0.000 0.765 158 P CB 0.684 32.278 31.700 -0.177 0.000 0.823 159 R N 1.709 122.074 120.500 -0.225 0.000 2.189 159 R HA -0.086 4.254 4.340 -0.001 0.000 0.223 159 R C 2.011 178.250 176.300 -0.101 0.000 1.092 159 R CA 1.727 57.749 56.100 -0.130 0.000 0.989 159 R CB -0.504 29.720 30.300 -0.127 0.000 0.876 159 R HN 0.629 nan 8.270 nan 0.000 0.457 160 S N 0.480 116.110 115.700 -0.117 0.000 2.419 160 S HA -0.106 4.363 4.470 -0.001 0.000 0.233 160 S C 0.699 175.267 174.600 -0.053 0.000 1.016 160 S CA 1.014 59.167 58.200 -0.079 0.000 0.974 160 S CB 0.020 63.170 63.200 -0.083 0.000 0.786 160 S HN 0.109 nan 8.310 nan 0.000 0.492 161 D N 1.560 121.932 120.400 -0.047 0.000 2.881 161 D HA 0.518 5.157 4.640 -0.001 0.000 0.240 161 D C -0.098 176.190 176.300 -0.020 0.000 1.249 161 D CA 0.110 54.096 54.000 -0.025 0.000 0.839 161 D CB 0.255 41.048 40.800 -0.012 0.000 1.042 161 D HN 0.278 nan 8.370 nan 0.000 0.475 162 S N 0.000 115.685 115.700 -0.026 0.000 2.498 162 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 162 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 162 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517