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 1xf6_1_C DATA FIRST_RESID 3 DATA SEQUENCE DAFSRVVXXA DSKAAYVGGA DLQALKKFIS EGNKRLDSVN SIVSNASCIV DATA SEQUENCE SDAVSGMICE NPSLISPSGX CYTNRRMAAC LRDGEIILRY VSYALLSGDA DATA SEQUENCE SVLEDRCLNG LKETYSSLGV PANSNARAVS IMKACAVAFV NNTASQKKLS DATA SEQUENCE TPQGDCSGLA SEVGGYFDKV TAAIS 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.304 176.300 0.006 0.000 2.045 3 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 3 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 4 A N 0.894 123.683 122.820 -0.051 0.000 1.902 4 A HA -0.060 4.260 4.320 0.001 0.000 0.217 4 A C 2.029 179.690 177.584 0.129 0.000 1.181 4 A CA 1.377 53.406 52.037 -0.013 0.000 0.623 4 A CB -1.169 17.776 19.000 -0.090 0.000 0.818 4 A HN 0.276 nan 8.150 nan 0.000 0.443 5 F N 0.366 120.356 119.950 0.066 0.000 2.186 5 F HA -0.153 4.374 4.527 0.000 0.000 0.299 5 F C 2.802 178.642 175.800 0.067 0.000 1.090 5 F CA 0.733 58.786 58.000 0.089 0.000 1.307 5 F CB -0.142 38.985 39.000 0.211 0.000 1.019 5 F HN 0.169 nan 8.300 nan 0.000 0.489 6 S N 0.307 116.157 115.700 0.250 0.000 2.368 6 S HA -0.168 4.302 4.470 0.001 0.000 0.225 6 S C 1.830 176.475 174.600 0.076 0.000 1.030 6 S CA 0.995 59.284 58.200 0.148 0.000 0.999 6 S CB -0.344 62.922 63.200 0.110 0.000 0.844 6 S HN 0.346 nan 8.310 nan 0.000 0.459 7 R N 0.639 121.181 120.500 0.069 0.000 2.083 7 R HA -0.075 4.265 4.340 0.001 0.000 0.237 7 R C 2.240 178.555 176.300 0.024 0.000 1.137 7 R CA 1.448 57.572 56.100 0.041 0.000 0.951 7 R CB -0.844 29.480 30.300 0.041 0.000 0.851 7 R HN 0.254 nan 8.270 nan 0.000 0.434 8 V N 1.637 121.571 119.914 0.035 0.000 2.261 8 V HA -0.154 3.967 4.120 0.001 0.000 0.246 8 V C 1.624 177.670 176.094 -0.079 0.000 1.047 8 V CA 1.551 63.842 62.300 -0.016 0.000 1.015 8 V CB -0.510 31.305 31.823 -0.012 0.000 0.642 8 V HN 0.225 nan 8.190 nan 0.000 0.446 13 D N -0.668 119.735 120.400 0.006 0.000 2.498 13 D HA 0.612 5.252 4.640 0.001 0.000 0.247 13 D C 0.630 176.932 176.300 0.003 0.000 1.070 13 D CA 0.427 54.433 54.000 0.011 0.000 0.842 13 D CB 2.346 43.159 40.800 0.022 0.000 1.361 13 D HN -0.056 nan 8.370 nan 0.000 0.484 14 S N 2.216 117.919 115.700 0.006 0.000 2.421 14 S HA 0.034 4.505 4.470 0.001 0.000 0.224 14 S C 0.705 175.305 174.600 0.000 0.000 1.035 14 S CA 0.374 58.573 58.200 -0.002 0.000 0.953 14 S CB 0.072 63.273 63.200 0.001 0.000 0.810 14 S HN 0.531 nan 8.310 nan 0.000 0.497 15 K N 1.015 121.427 120.400 0.020 0.000 2.126 15 K HA 0.646 4.967 4.320 0.001 0.000 0.257 15 K C -0.047 176.568 176.600 0.025 0.000 1.007 15 K CA -0.417 55.893 56.287 0.039 0.000 0.928 15 K CB 0.799 33.346 32.500 0.078 0.000 1.013 15 K HN 0.103 nan 8.250 nan 0.000 0.473 16 A N 1.214 124.034 122.820 0.001 0.000 2.466 16 A HA 0.395 4.715 4.320 0.001 0.000 0.238 16 A C -0.088 177.438 177.584 -0.097 0.000 1.074 16 A CA -0.064 51.890 52.037 -0.139 0.000 0.774 16 A CB -0.036 18.754 19.000 -0.350 0.000 1.015 16 A HN 0.865 nan 8.150 nan 0.000 0.498 17 A N 0.869 123.626 122.820 -0.104 0.000 2.274 17 A HA 0.613 4.934 4.320 0.001 0.000 0.309 17 A C -1.153 176.397 177.584 -0.056 0.000 1.226 17 A CA -0.280 51.797 52.037 0.066 0.000 0.853 17 A CB 0.038 19.221 19.000 0.305 0.000 1.146 17 A HN 0.696 nan 8.150 nan 0.000 0.518 18 Y N 2.082 122.461 120.300 0.132 0.000 2.464 18 Y HA 0.418 4.969 4.550 0.001 0.000 0.326 18 Y C -0.139 175.819 175.900 0.096 0.000 0.969 18 Y CA -0.541 57.622 58.100 0.106 0.000 1.270 18 Y CB 1.678 40.172 38.460 0.058 0.000 1.103 18 Y HN 0.327 nan 8.280 nan 0.000 0.491 19 V N 3.744 123.799 119.914 0.234 0.000 2.275 19 V HA 0.749 4.870 4.120 0.001 0.000 0.272 19 V C 0.354 176.518 176.094 0.116 0.000 1.028 19 V CA -0.391 61.991 62.300 0.138 0.000 0.810 19 V CB 0.718 32.600 31.823 0.097 0.000 1.043 19 V HN 0.866 nan 8.190 nan 0.000 0.453 20 G N 2.007 110.858 108.800 0.085 0.000 2.658 20 G HA2 0.749 4.710 3.960 0.001 0.000 0.292 20 G HA3 0.749 4.710 3.960 0.001 0.000 0.292 20 G C 0.219 175.137 174.900 0.030 0.000 1.320 20 G CA 0.148 45.285 45.100 0.062 0.000 0.933 20 G HN 1.173 nan 8.290 nan 0.000 0.476 21 G N -0.040 108.772 108.800 0.019 0.000 2.574 21 G HA2 0.105 4.065 3.960 0.001 0.000 0.286 21 G HA3 0.105 4.065 3.960 0.001 0.000 0.286 21 G C 1.632 176.528 174.900 -0.008 0.000 1.212 21 G CA 1.770 46.873 45.100 0.005 0.000 0.979 21 G HN 1.984 nan 8.290 nan 0.000 0.557 22 A N -1.025 121.787 122.820 -0.013 0.000 1.978 22 A HA 0.018 4.339 4.320 0.001 0.000 0.220 22 A C 2.014 179.575 177.584 -0.038 0.000 1.170 22 A CA 2.570 54.591 52.037 -0.026 0.000 0.636 22 A CB -0.537 18.449 19.000 -0.022 0.000 0.810 22 A HN 0.659 nan 8.150 nan 0.000 0.448 23 D N -0.541 119.843 120.400 -0.026 0.000 2.178 23 D HA -0.112 4.529 4.640 0.001 0.000 0.202 23 D C 1.797 178.065 176.300 -0.053 0.000 0.974 23 D CA 1.143 55.119 54.000 -0.039 0.000 0.841 23 D CB -0.293 40.492 40.800 -0.024 0.000 0.953 23 D HN 0.404 nan 8.370 nan 0.000 0.478 24 L N 0.878 122.085 121.223 -0.026 0.000 2.072 24 L HA -0.115 4.225 4.340 0.001 0.000 0.205 24 L C 2.238 179.079 176.870 -0.049 0.000 1.079 24 L CA 1.628 56.457 54.840 -0.018 0.000 0.752 24 L CB -0.655 41.413 42.059 0.015 0.000 0.906 24 L HN -0.053 nan 8.230 nan 0.000 0.436 25 Q N -0.545 119.221 119.800 -0.057 0.000 2.061 25 Q HA -0.250 4.090 4.340 0.001 0.000 0.204 25 Q C 2.093 178.004 176.000 -0.149 0.000 0.984 25 Q CA 2.135 57.890 55.803 -0.081 0.000 0.846 25 Q CB -0.220 28.477 28.738 -0.067 0.000 0.902 25 Q HN 0.656 nan 8.270 nan 0.000 0.421 26 A N 0.709 123.425 122.820 -0.173 0.000 1.898 26 A HA -0.166 4.154 4.320 0.001 0.000 0.216 26 A C 2.000 179.339 177.584 -0.408 0.000 1.181 26 A CA 1.279 53.126 52.037 -0.317 0.000 0.620 26 A CB -0.787 18.081 19.000 -0.219 0.000 0.819 26 A HN 0.500 nan 8.150 nan 0.000 0.442 27 L N 0.090 121.192 121.223 -0.202 0.000 2.013 27 L HA -0.181 4.159 4.340 0.001 0.000 0.212 27 L C 2.067 178.874 176.870 -0.106 0.000 1.073 27 L CA 2.329 57.102 54.840 -0.112 0.000 0.753 27 L CB -0.473 41.554 42.059 -0.054 0.000 0.890 27 L HN 0.344 nan 8.230 nan 0.000 0.432 28 K N -0.661 119.674 120.400 -0.109 0.000 2.439 28 K HA -0.107 4.213 4.320 0.001 0.000 0.197 28 K C 1.798 178.331 176.600 -0.111 0.000 1.041 28 K CA 0.793 57.038 56.287 -0.070 0.000 0.970 28 K CB -0.032 32.441 32.500 -0.045 0.000 0.773 28 K HN 0.398 nan 8.250 nan 0.000 0.479 29 K N -0.326 119.917 120.400 -0.262 0.000 2.418 29 K HA 0.001 4.321 4.320 0.001 0.000 0.195 29 K C 0.581 177.095 176.600 -0.144 0.000 1.035 29 K CA 0.628 56.743 56.287 -0.286 0.000 1.003 29 K CB 0.258 32.450 32.500 -0.514 0.000 0.793 29 K HN 0.050 nan 8.250 nan 0.000 0.494 30 F N 0.481 120.427 119.950 -0.006 0.000 2.706 30 F HA 0.281 4.809 4.527 0.002 0.000 0.313 30 F C 0.716 176.516 175.800 0.000 0.000 1.096 30 F CA -1.089 56.908 58.000 -0.006 0.000 1.219 30 F CB 0.135 39.126 39.000 -0.016 0.000 1.051 30 F HN -0.148 nan 8.300 nan 0.000 0.568 31 I N -1.481 119.186 120.570 0.161 0.000 2.530 31 I HA 0.617 4.788 4.170 0.001 0.000 0.297 31 I C 0.293 176.454 176.117 0.072 0.000 1.011 31 I CA -1.107 60.254 61.300 0.103 0.000 1.107 31 I CB 1.888 39.937 38.000 0.081 0.000 1.285 31 I HN -0.042 nan 8.210 nan 0.000 0.436 32 S N 2.976 118.714 115.700 0.063 0.000 2.576 32 S HA 0.176 4.647 4.470 0.001 0.000 0.276 32 S C 0.299 174.922 174.600 0.039 0.000 1.339 32 S CA -0.190 58.039 58.200 0.048 0.000 1.039 32 S CB 0.543 63.769 63.200 0.044 0.000 0.902 32 S HN 0.881 nan 8.310 nan 0.000 0.516 33 E N 0.774 120.992 120.200 0.030 0.000 2.228 33 E HA -0.211 4.139 4.350 0.001 0.000 0.213 33 E C 1.094 177.709 176.600 0.025 0.000 1.282 33 E CA 0.292 56.707 56.400 0.025 0.000 0.707 33 E CB -2.004 27.712 29.700 0.026 0.000 1.150 33 E HN 0.932 nan 8.360 nan 0.000 0.362 34 G N 1.457 110.269 108.800 0.020 0.000 2.476 34 G HA2 -0.350 3.611 3.960 0.001 0.000 0.218 34 G HA3 -0.350 3.611 3.960 0.001 0.000 0.218 34 G C 1.275 176.187 174.900 0.021 0.000 1.164 34 G CA 1.095 46.208 45.100 0.021 0.000 0.768 34 G HN 0.279 nan 8.290 nan 0.000 0.560 35 N N 0.789 119.498 118.700 0.015 0.000 2.084 35 N HA -0.070 4.671 4.740 0.001 0.000 0.190 35 N C 2.224 177.748 175.510 0.023 0.000 1.030 35 N CA 1.189 54.249 53.050 0.017 0.000 0.849 35 N CB -0.317 38.177 38.487 0.012 0.000 1.012 35 N HN 0.380 nan 8.380 nan 0.000 0.423 36 K N 0.807 121.221 120.400 0.024 0.000 2.103 36 K HA -0.101 4.219 4.320 0.001 0.000 0.207 36 K C 2.156 178.776 176.600 0.035 0.000 1.048 36 K CA 0.838 57.142 56.287 0.029 0.000 0.930 36 K CB -0.067 32.449 32.500 0.027 0.000 0.716 36 K HN 0.136 nan 8.250 nan 0.000 0.444 37 R N 1.219 121.741 120.500 0.036 0.000 2.081 37 R HA -0.093 4.247 4.340 0.001 0.000 0.235 37 R C 2.139 178.461 176.300 0.037 0.000 1.131 37 R CA 1.155 57.280 56.100 0.041 0.000 0.960 37 R CB -0.163 30.162 30.300 0.042 0.000 0.856 37 R HN 0.136 nan 8.270 nan 0.000 0.436 38 L N 0.470 121.713 121.223 0.033 0.000 2.093 38 L HA -0.161 4.180 4.340 0.001 0.000 0.208 38 L C 1.945 178.831 176.870 0.027 0.000 1.085 38 L CA 1.031 55.889 54.840 0.029 0.000 0.755 38 L CB -0.515 41.564 42.059 0.032 0.000 0.904 38 L HN 0.226 nan 8.230 nan 0.000 0.435 39 D N -0.121 120.297 120.400 0.030 0.000 2.123 39 D HA -0.148 4.493 4.640 0.001 0.000 0.196 39 D C 2.377 178.702 176.300 0.042 0.000 0.992 39 D CA 1.411 55.431 54.000 0.033 0.000 0.833 39 D CB 0.030 40.851 40.800 0.035 0.000 0.954 39 D HN 0.165 nan 8.370 nan 0.000 0.455 40 S N 0.078 115.808 115.700 0.050 0.000 2.353 40 S HA -0.118 4.353 4.470 0.001 0.000 0.222 40 S C 2.371 177.008 174.600 0.062 0.000 1.035 40 S CA 0.721 58.961 58.200 0.068 0.000 1.025 40 S CB -0.315 62.928 63.200 0.072 0.000 0.902 40 S HN 0.083 nan 8.310 nan 0.000 0.440 41 V N 2.741 122.680 119.914 0.041 0.000 2.287 41 V HA -0.191 3.930 4.120 0.001 0.000 0.248 41 V C 2.355 178.450 176.094 0.001 0.000 1.053 41 V CA 1.941 64.254 62.300 0.021 0.000 1.027 41 V CB -0.859 30.963 31.823 -0.001 0.000 0.646 41 V HN 0.426 nan 8.190 nan 0.000 0.447 42 N N 0.605 119.304 118.700 -0.001 0.000 2.166 42 N HA -0.155 4.585 4.740 0.001 0.000 0.186 42 N C 2.057 177.541 175.510 -0.043 0.000 1.019 42 N CA 1.753 54.790 53.050 -0.022 0.000 0.856 42 N CB -0.283 38.199 38.487 -0.009 0.000 0.993 42 N HN 0.608 nan 8.380 nan 0.000 0.426 43 S N -0.603 115.090 115.700 -0.012 0.000 2.419 43 S HA -0.057 4.413 4.470 0.001 0.000 0.233 43 S C 2.007 176.500 174.600 -0.179 0.000 1.016 43 S CA 0.741 58.924 58.200 -0.028 0.000 0.974 43 S CB -0.430 62.839 63.200 0.116 0.000 0.786 43 S HN 0.359 nan 8.310 nan 0.000 0.492 44 I N 0.788 121.310 120.570 -0.080 0.000 2.270 44 I HA -0.027 4.143 4.170 0.001 0.000 0.239 44 I C 2.483 178.516 176.117 -0.140 0.000 1.080 44 I CA 0.660 61.904 61.300 -0.093 0.000 1.383 44 I CB -0.477 37.563 38.000 0.068 0.000 1.097 44 I HN 0.159 nan 8.210 nan 0.000 0.420 45 V N 1.149 121.012 119.914 -0.085 0.000 2.332 45 V HA -0.281 3.840 4.120 0.001 0.000 0.248 45 V C 2.665 178.694 176.094 -0.108 0.000 1.055 45 V CA 2.366 64.617 62.300 -0.081 0.000 1.038 45 V CB -0.896 30.889 31.823 -0.065 0.000 0.651 45 V HN 0.619 nan 8.190 nan 0.000 0.450 46 S N 0.079 115.703 115.700 -0.126 0.000 2.447 46 S HA -0.108 4.363 4.470 0.001 0.000 0.233 46 S C 1.388 175.888 174.600 -0.167 0.000 1.006 46 S CA 1.239 59.366 58.200 -0.121 0.000 0.957 46 S CB -0.416 62.725 63.200 -0.098 0.000 0.773 46 S HN 0.661 nan 8.310 nan 0.000 0.507 47 N N 1.031 119.562 118.700 -0.282 0.000 2.238 47 N HA 0.403 5.143 4.740 0.001 0.000 0.222 47 N C 1.364 176.743 175.510 -0.218 0.000 1.133 47 N CA 0.648 53.485 53.050 -0.355 0.000 0.854 47 N CB 0.503 38.452 38.487 -0.896 0.000 1.041 47 N HN 0.532 nan 8.380 nan 0.000 0.510 48 A N 0.595 123.335 122.820 -0.133 0.000 1.940 48 A HA -0.121 4.200 4.320 0.001 0.000 0.219 48 A C 2.364 179.935 177.584 -0.022 0.000 1.176 48 A CA 1.584 53.587 52.037 -0.057 0.000 0.631 48 A CB -0.367 18.608 19.000 -0.041 0.000 0.814 48 A HN 0.213 nan 8.150 nan 0.000 0.446 49 S N -1.383 114.300 115.700 -0.028 0.000 2.368 49 S HA -0.195 4.275 4.470 0.001 0.000 0.225 49 S C 1.983 176.590 174.600 0.012 0.000 1.030 49 S CA 1.206 59.403 58.200 -0.006 0.000 0.999 49 S CB -0.810 62.385 63.200 -0.010 0.000 0.844 49 S HN 0.748 nan 8.310 nan 0.000 0.459 50 C N 1.497 120.805 119.300 0.012 0.000 2.440 50 C HA 0.079 4.540 4.460 0.001 0.000 0.278 50 C C 2.412 177.447 174.990 0.075 0.000 1.295 50 C CA 0.183 59.229 59.018 0.048 0.000 1.738 50 C CB -1.478 26.305 27.740 0.071 0.000 1.987 50 C HN 0.562 nan 8.230 nan 0.000 0.492 51 I N 0.217 120.836 120.570 0.081 0.000 2.127 51 I HA -0.180 3.991 4.170 0.001 0.000 0.241 51 I C 2.468 178.635 176.117 0.083 0.000 1.075 51 I CA 1.630 62.999 61.300 0.115 0.000 1.334 51 I CB -0.570 37.506 38.000 0.127 0.000 1.040 51 I HN 0.154 nan 8.210 nan 0.000 0.405 52 V N -0.100 119.854 119.914 0.066 0.000 2.295 52 V HA -0.299 3.821 4.120 0.001 0.000 0.246 52 V C 2.612 178.733 176.094 0.046 0.000 1.049 52 V CA 2.228 64.564 62.300 0.059 0.000 1.024 52 V CB -0.619 31.234 31.823 0.050 0.000 0.648 52 V HN 0.469 nan 8.190 nan 0.000 0.447 53 S N -0.137 115.586 115.700 0.039 0.000 2.359 53 S HA -0.296 4.174 4.470 0.001 0.000 0.224 53 S C 1.884 176.503 174.600 0.032 0.000 1.035 53 S CA 2.273 60.492 58.200 0.031 0.000 1.018 53 S CB -0.481 62.735 63.200 0.028 0.000 0.876 53 S HN 0.721 nan 8.310 nan 0.000 0.448 54 D N 0.355 120.779 120.400 0.040 0.000 2.144 54 D HA 0.032 4.673 4.640 0.001 0.000 0.199 54 D C 1.999 178.314 176.300 0.026 0.000 0.984 54 D CA 1.304 55.325 54.000 0.034 0.000 0.834 54 D CB -0.389 40.438 40.800 0.045 0.000 0.955 54 D HN 0.452 nan 8.370 nan 0.000 0.465 55 A N -0.308 122.531 122.820 0.032 0.000 1.873 55 A HA -0.075 4.245 4.320 0.001 0.000 0.215 55 A C 2.454 180.051 177.584 0.021 0.000 1.186 55 A CA 1.425 53.476 52.037 0.025 0.000 0.616 55 A CB -0.733 18.290 19.000 0.037 0.000 0.823 55 A HN 0.197 nan 8.150 nan 0.000 0.442 56 V N -0.541 119.388 119.914 0.025 0.000 2.358 56 V HA -0.181 3.940 4.120 0.001 0.000 0.246 56 V C 2.779 178.881 176.094 0.014 0.000 1.047 56 V CA 2.195 64.506 62.300 0.019 0.000 1.035 56 V CB -0.696 31.140 31.823 0.021 0.000 0.658 56 V HN 0.637 nan 8.190 nan 0.000 0.452 57 S N 0.417 116.127 115.700 0.016 0.000 2.370 57 S HA -0.141 4.330 4.470 0.001 0.000 0.226 57 S C 2.035 176.641 174.600 0.009 0.000 1.033 57 S CA 1.828 60.036 58.200 0.013 0.000 1.011 57 S CB -0.537 62.672 63.200 0.015 0.000 0.852 57 S HN 0.649 nan 8.310 nan 0.000 0.457 58 G N 1.125 109.930 108.800 0.008 0.000 2.403 58 G HA2 -0.135 3.825 3.960 0.001 0.000 0.216 58 G HA3 -0.135 3.825 3.960 0.001 0.000 0.216 58 G C 1.443 176.343 174.900 0.001 0.000 1.154 58 G CA 0.795 45.897 45.100 0.003 0.000 0.784 58 G HN 0.540 nan 8.290 nan 0.000 0.538 59 M N 0.098 119.699 119.600 0.002 0.000 2.082 59 M HA -0.072 4.408 4.480 0.001 0.000 0.258 59 M C 2.416 178.716 176.300 0.000 0.000 1.069 59 M CA 1.650 56.949 55.300 -0.001 0.000 1.102 59 M CB -0.239 32.360 32.600 -0.001 0.000 1.336 59 M HN 0.252 nan 8.290 nan 0.000 0.404 60 I N 0.248 120.821 120.570 0.004 0.000 2.286 60 I HA -0.294 3.876 4.170 0.001 0.000 0.245 60 I C 2.880 179.000 176.117 0.006 0.000 1.104 60 I CA 1.156 62.460 61.300 0.007 0.000 1.397 60 I CB -0.626 37.381 38.000 0.013 0.000 1.072 60 I HN 0.628 nan 8.210 nan 0.000 0.417 61 C N 0.206 119.509 119.300 0.005 0.000 2.432 61 C HA -0.062 4.398 4.460 0.001 0.000 0.280 61 C C 2.271 177.261 174.990 0.001 0.000 1.353 61 C CA 0.336 59.356 59.018 0.004 0.000 1.766 61 C CB -1.261 26.481 27.740 0.003 0.000 1.924 61 C HN 0.460 nan 8.230 nan 0.000 0.509 62 E N 0.947 121.146 120.200 -0.001 0.000 2.285 62 E HA -0.042 4.308 4.350 0.001 0.000 0.194 62 E C 0.247 176.845 176.600 -0.004 0.000 0.997 62 E CA 0.648 57.046 56.400 -0.003 0.000 0.845 62 E CB -0.075 29.622 29.700 -0.005 0.000 0.782 62 E HN 0.688 nan 8.360 nan 0.000 0.491 63 N N -0.339 118.360 118.700 -0.003 0.000 2.710 63 N HA 0.122 4.862 4.740 0.001 0.000 0.244 63 N C -2.533 172.976 175.510 -0.001 0.000 1.321 63 N CA -1.698 51.349 53.050 -0.004 0.000 0.758 63 N CB 1.088 39.571 38.487 -0.006 0.000 1.284 63 N HN -0.251 nan 8.380 nan 0.000 0.530 64 P HA -0.078 nan 4.420 nan 0.000 0.226 64 P C 1.283 178.586 177.300 0.004 0.000 1.153 64 P CA 0.924 64.027 63.100 0.005 0.000 0.777 64 P CB 0.246 31.948 31.700 0.005 0.000 0.794 65 S N -0.589 115.108 115.700 -0.006 0.000 2.440 65 S HA -0.173 4.297 4.470 0.001 0.000 0.238 65 S C 1.822 176.416 174.600 -0.010 0.000 1.010 65 S CA 1.038 59.228 58.200 -0.016 0.000 0.972 65 S CB -1.681 61.507 63.200 -0.022 0.000 0.774 65 S HN 0.115 nan 8.310 nan 0.000 0.501 66 L N 0.935 122.159 121.223 0.003 0.000 2.187 66 L HA 0.008 4.349 4.340 0.001 0.000 0.213 66 L C 2.128 179.026 176.870 0.047 0.000 1.100 66 L CA 1.457 56.306 54.840 0.014 0.000 0.765 66 L CB -0.577 41.488 42.059 0.011 0.000 0.904 66 L HN 0.583 nan 8.230 nan 0.000 0.437 67 I N -4.247 116.359 120.570 0.060 0.000 3.974 67 I HA 0.214 4.385 4.170 0.001 0.000 0.334 67 I C 1.133 177.336 176.117 0.143 0.000 1.437 67 I CA -0.486 60.893 61.300 0.132 0.000 1.113 67 I CB -0.005 38.057 38.000 0.103 0.000 1.063 67 I HN 0.044 nan 8.210 nan 0.000 0.400 68 S N 1.330 117.033 115.700 0.005 0.000 2.608 68 S HA 0.390 4.861 4.470 0.001 0.000 0.261 68 S C -1.568 172.747 174.600 -0.476 0.000 1.314 68 S CA -0.773 57.345 58.200 -0.136 0.000 0.992 68 S CB 0.555 63.686 63.200 -0.116 0.000 0.935 68 S HN -0.033 nan 8.310 nan 0.000 0.564 69 P HA -0.023 nan 4.420 nan 0.000 0.222 69 P C 1.159 178.086 177.300 -0.622 0.000 1.147 69 P CA 1.171 63.438 63.100 -1.388 0.000 0.790 69 P CB -0.156 31.076 31.700 -0.781 0.000 0.780 70 S N -2.370 113.140 115.700 -0.318 0.000 2.575 70 S HA 0.242 4.713 4.470 0.001 0.000 0.215 70 S C 1.232 175.781 174.600 -0.085 0.000 0.966 70 S CA -0.121 57.989 58.200 -0.151 0.000 0.911 70 S CB -0.677 62.461 63.200 -0.103 0.000 0.780 70 S HN 0.098 nan 8.310 nan 0.000 0.514 74 Y N 3.641 123.938 120.300 -0.003 0.000 2.497 74 Y HA 0.447 4.997 4.550 0.001 0.000 0.334 74 Y C 0.981 176.882 175.900 0.001 0.000 1.199 74 Y CA 2.392 60.491 58.100 -0.001 0.000 1.425 74 Y CB 0.522 38.981 38.460 -0.001 0.000 1.291 74 Y HN 0.699 nan 8.280 nan 0.000 0.562 75 T N 2.005 116.289 114.554 -0.450 0.000 0.541 75 T HA -0.204 4.147 4.350 0.001 0.000 0.774 75 T C 0.267 174.870 174.700 -0.162 0.000 0.992 75 T CA -0.102 61.794 62.100 -0.340 0.000 4.077 75 T CB -0.755 67.998 68.868 -0.191 0.000 2.303 75 T HN 0.790 nan 8.240 nan 0.000 0.398 76 N N 1.317 119.935 118.700 -0.136 0.000 2.166 76 N HA -0.100 4.640 4.740 0.001 0.000 0.186 76 N C 1.992 177.475 175.510 -0.045 0.000 1.019 76 N CA 1.705 54.710 53.050 -0.076 0.000 0.856 76 N CB -0.491 37.957 38.487 -0.065 0.000 0.993 76 N HN 0.694 nan 8.380 nan 0.000 0.426 77 R N 1.295 121.769 120.500 -0.043 0.000 2.083 77 R HA -0.013 4.328 4.340 0.001 0.000 0.237 77 R C 2.075 178.372 176.300 -0.005 0.000 1.137 77 R CA 1.277 57.366 56.100 -0.019 0.000 0.951 77 R CB 0.053 30.344 30.300 -0.015 0.000 0.851 77 R HN 0.197 nan 8.270 nan 0.000 0.434 78 R N -0.296 120.202 120.500 -0.004 0.000 2.073 78 R HA -0.109 4.232 4.340 0.001 0.000 0.229 78 R C 2.330 178.637 176.300 0.012 0.000 1.120 78 R CA 1.524 57.633 56.100 0.015 0.000 0.967 78 R CB -0.357 29.962 30.300 0.032 0.000 0.862 78 R HN 0.215 nan 8.270 nan 0.000 0.436 79 M N 1.118 120.719 119.600 0.001 0.000 2.108 79 M HA -0.128 4.353 4.480 0.001 0.000 0.261 79 M C 2.138 178.442 176.300 0.006 0.000 1.066 79 M CA 1.875 57.177 55.300 0.004 0.000 1.107 79 M CB -0.332 32.264 32.600 -0.006 0.000 1.356 79 M HN 0.142 nan 8.290 nan 0.000 0.406 80 A N -0.219 122.603 122.820 0.002 0.000 1.883 80 A HA -0.012 4.308 4.320 0.001 0.000 0.217 80 A C 2.399 179.994 177.584 0.018 0.000 1.186 80 A CA 2.286 54.327 52.037 0.007 0.000 0.624 80 A CB -1.532 17.469 19.000 0.001 0.000 0.822 80 A HN 0.681 nan 8.150 nan 0.000 0.444 81 A N -1.254 121.580 122.820 0.023 0.000 1.933 81 A HA -0.198 4.122 4.320 0.001 0.000 0.218 81 A C 2.414 180.025 177.584 0.046 0.000 1.175 81 A CA 1.746 53.806 52.037 0.038 0.000 0.628 81 A CB -1.358 17.669 19.000 0.044 0.000 0.814 81 A HN 0.833 nan 8.150 nan 0.000 0.444 82 C N -0.594 118.725 119.300 0.031 0.000 2.453 82 C HA 0.026 4.487 4.460 0.001 0.000 0.277 82 C C 2.607 177.617 174.990 0.033 0.000 1.262 82 C CA 1.049 60.082 59.018 0.025 0.000 1.718 82 C CB -1.577 26.166 27.740 0.006 0.000 2.031 82 C HN 0.582 nan 8.230 nan 0.000 0.480 83 L N 0.840 122.080 121.223 0.028 0.000 2.042 83 L HA -0.169 4.171 4.340 0.001 0.000 0.210 83 L C 3.017 179.909 176.870 0.038 0.000 1.076 83 L CA 2.141 56.999 54.840 0.030 0.000 0.749 83 L CB -0.852 41.220 42.059 0.021 0.000 0.893 83 L HN 0.426 nan 8.230 nan 0.000 0.432 84 R N 0.298 120.821 120.500 0.038 0.000 2.080 84 R HA -0.205 4.135 4.340 0.001 0.000 0.236 84 R C 1.851 178.189 176.300 0.064 0.000 1.137 84 R CA 2.255 58.380 56.100 0.043 0.000 0.943 84 R CB -0.275 30.049 30.300 0.039 0.000 0.846 84 R HN 0.302 nan 8.270 nan 0.000 0.431 85 D N -0.521 119.929 120.400 0.083 0.000 2.144 85 D HA -0.092 4.549 4.640 0.001 0.000 0.199 85 D C 1.737 178.107 176.300 0.117 0.000 0.984 85 D CA 1.504 55.577 54.000 0.121 0.000 0.834 85 D CB -0.592 40.311 40.800 0.171 0.000 0.955 85 D HN 0.523 nan 8.370 nan 0.000 0.465 86 G N 0.533 109.388 108.800 0.091 0.000 2.440 86 G HA2 -0.325 3.636 3.960 0.001 0.000 0.218 86 G HA3 -0.325 3.636 3.960 0.001 0.000 0.218 86 G C 1.461 176.420 174.900 0.099 0.000 1.154 86 G CA 0.950 46.108 45.100 0.097 0.000 0.767 86 G HN 0.359 nan 8.290 nan 0.000 0.552 87 E N 0.050 120.294 120.200 0.073 0.000 2.077 87 E HA -0.097 4.253 4.350 0.001 0.000 0.193 87 E C 2.510 179.144 176.600 0.057 0.000 0.989 87 E CA 0.701 57.133 56.400 0.054 0.000 0.800 87 E CB -0.199 29.519 29.700 0.029 0.000 0.746 87 E HN 0.524 nan 8.360 nan 0.000 0.452 88 I N 0.855 121.473 120.570 0.080 0.000 2.163 88 I HA -0.317 3.853 4.170 0.001 0.000 0.243 88 I C 2.445 178.679 176.117 0.194 0.000 1.085 88 I CA 1.157 62.530 61.300 0.122 0.000 1.347 88 I CB -0.256 37.837 38.000 0.155 0.000 1.044 88 I HN 0.221 nan 8.210 nan 0.000 0.408 89 I N -0.012 120.661 120.570 0.172 0.000 2.179 89 I HA -0.307 3.863 4.170 0.001 0.000 0.242 89 I C 2.503 178.691 176.117 0.117 0.000 1.088 89 I CA 1.211 62.609 61.300 0.163 0.000 1.357 89 I CB -0.286 37.805 38.000 0.152 0.000 1.051 89 I HN 0.235 nan 8.210 nan 0.000 0.409 90 L N 0.843 122.133 121.223 0.112 0.000 2.083 90 L HA -0.189 4.151 4.340 0.001 0.000 0.209 90 L C 2.604 179.487 176.870 0.021 0.000 1.083 90 L CA 1.758 56.651 54.840 0.089 0.000 0.752 90 L CB -0.590 41.546 42.059 0.128 0.000 0.899 90 L HN 0.074 nan 8.230 nan 0.000 0.433 91 R N -1.942 118.557 120.500 -0.003 0.000 2.073 91 R HA -0.205 4.136 4.340 0.001 0.000 0.234 91 R C 2.270 178.497 176.300 -0.123 0.000 1.134 91 R CA 2.047 58.087 56.100 -0.099 0.000 0.952 91 R CB -0.618 29.567 30.300 -0.192 0.000 0.850 91 R HN 0.368 nan 8.270 nan 0.000 0.433 92 Y N 0.059 120.329 120.300 -0.051 0.000 2.242 92 Y HA -0.194 4.357 4.550 0.001 0.000 0.291 92 Y C 2.387 178.222 175.900 -0.108 0.000 1.137 92 Y CA 1.034 59.102 58.100 -0.054 0.000 1.181 92 Y CB -0.332 38.091 38.460 -0.063 0.000 0.989 92 Y HN -0.167 nan 8.280 nan 0.000 0.527 93 V N -1.186 118.708 119.914 -0.034 0.000 2.343 93 V HA -0.291 3.830 4.120 0.001 0.000 0.247 93 V C 2.229 178.233 176.094 -0.150 0.000 1.051 93 V CA 2.127 64.301 62.300 -0.210 0.000 1.036 93 V CB -0.817 30.681 31.823 -0.541 0.000 0.654 93 V HN 0.337 nan 8.190 nan 0.000 0.451 94 S N -1.214 114.440 115.700 -0.077 0.000 2.382 94 S HA -0.231 4.239 4.470 0.001 0.000 0.228 94 S C 1.868 176.427 174.600 -0.068 0.000 1.027 94 S CA 1.810 59.985 58.200 -0.042 0.000 0.991 94 S CB -0.445 62.739 63.200 -0.026 0.000 0.823 94 S HN 0.696 nan 8.310 nan 0.000 0.469 95 Y N 2.268 122.463 120.300 -0.174 0.000 2.293 95 Y HA 0.009 4.560 4.550 0.001 0.000 0.291 95 Y C 2.341 178.127 175.900 -0.190 0.000 1.137 95 Y CA 0.583 58.571 58.100 -0.187 0.000 1.202 95 Y CB -0.696 37.631 38.460 -0.221 0.000 0.990 95 Y HN 0.211 nan 8.280 nan 0.000 0.537 96 A N -0.015 122.600 122.820 -0.340 0.000 1.908 96 A HA -0.212 4.108 4.320 0.001 0.000 0.218 96 A C 2.158 179.415 177.584 -0.544 0.000 1.181 96 A CA 1.862 53.501 52.037 -0.664 0.000 0.627 96 A CB -1.176 17.110 19.000 -1.189 0.000 0.818 96 A HN 0.508 nan 8.150 nan 0.000 0.445 97 L N -0.923 120.155 121.223 -0.242 0.000 2.093 97 L HA -0.075 4.265 4.340 0.001 0.000 0.208 97 L C 2.244 179.085 176.870 -0.048 0.000 1.085 97 L CA 1.799 56.672 54.840 0.054 0.000 0.755 97 L CB -0.547 41.590 42.059 0.130 0.000 0.904 97 L HN 0.385 nan 8.230 nan 0.000 0.435 98 L N -1.228 119.897 121.223 -0.163 0.000 2.046 98 L HA -0.160 4.180 4.340 0.001 0.000 0.208 98 L C 2.356 179.125 176.870 -0.168 0.000 1.077 98 L CA 2.099 56.843 54.840 -0.161 0.000 0.747 98 L CB -0.806 41.111 42.059 -0.238 0.000 0.896 98 L HN 0.257 nan 8.230 nan 0.000 0.432 99 S N -0.332 115.158 115.700 -0.349 0.000 2.461 99 S HA 0.169 4.640 4.470 0.001 0.000 0.228 99 S C 1.364 175.907 174.600 -0.095 0.000 1.005 99 S CA 0.660 58.700 58.200 -0.267 0.000 0.942 99 S CB -0.414 62.509 63.200 -0.463 0.000 0.776 99 S HN 0.809 nan 8.310 nan 0.000 0.514 100 G N 1.940 110.706 108.800 -0.055 0.000 2.198 100 G HA2 -0.252 3.708 3.960 0.001 0.000 0.260 100 G HA3 -0.252 3.708 3.960 0.001 0.000 0.260 100 G C -0.316 174.636 174.900 0.087 0.000 1.025 100 G CA 0.609 45.748 45.100 0.064 0.000 0.769 100 G HN 0.616 nan 8.290 nan 0.000 0.507 101 D N -2.388 118.009 120.400 -0.006 0.000 2.623 101 D HA 0.679 5.320 4.640 0.001 0.000 0.241 101 D C 0.581 176.802 176.300 -0.132 0.000 1.241 101 D CA 0.316 54.324 54.000 0.014 0.000 0.788 101 D CB 0.370 41.167 40.800 -0.005 0.000 1.413 101 D HN 0.594 nan 8.370 nan 0.000 0.429 102 A N 1.018 123.833 122.820 -0.009 0.000 2.348 102 A HA 0.234 4.555 4.320 0.001 0.000 0.224 102 A C 1.610 179.183 177.584 -0.019 0.000 1.227 102 A CA 0.294 52.299 52.037 -0.052 0.000 0.885 102 A CB -0.187 18.882 19.000 0.116 0.000 0.933 102 A HN 0.385 nan 8.150 nan 0.000 0.506 103 S N -0.124 115.578 115.700 0.003 0.000 2.353 103 S HA -0.163 4.308 4.470 0.001 0.000 0.222 103 S C 1.899 176.514 174.600 0.025 0.000 1.035 103 S CA 1.798 60.009 58.200 0.019 0.000 1.025 103 S CB -0.351 62.867 63.200 0.030 0.000 0.902 103 S HN 0.382 nan 8.310 nan 0.000 0.440 104 V N 2.004 121.960 119.914 0.070 0.000 2.358 104 V HA -0.123 3.998 4.120 0.001 0.000 0.246 104 V C 2.252 178.378 176.094 0.054 0.000 1.047 104 V CA 1.499 63.865 62.300 0.111 0.000 1.035 104 V CB -0.719 31.254 31.823 0.250 0.000 0.658 104 V HN 0.367 nan 8.190 nan 0.000 0.452 105 L N 0.507 121.754 121.223 0.040 0.000 2.012 105 L HA -0.205 4.136 4.340 0.001 0.000 0.210 105 L C 2.362 179.153 176.870 -0.132 0.000 1.073 105 L CA 2.087 56.894 54.840 -0.055 0.000 0.748 105 L CB -0.734 41.282 42.059 -0.071 0.000 0.891 105 L HN 0.386 nan 8.230 nan 0.000 0.431 106 E N -0.797 119.361 120.200 -0.070 0.000 2.047 106 E HA -0.252 4.099 4.350 0.001 0.000 0.191 106 E C 1.820 178.366 176.600 -0.089 0.000 0.987 106 E CA 1.413 57.775 56.400 -0.065 0.000 0.799 106 E CB -0.177 29.509 29.700 -0.024 0.000 0.752 106 E HN 0.640 nan 8.360 nan 0.000 0.449 107 D N -0.051 120.305 120.400 -0.073 0.000 2.123 107 D HA -0.087 4.553 4.640 0.001 0.000 0.200 107 D C 1.836 178.068 176.300 -0.113 0.000 0.976 107 D CA 0.937 54.895 54.000 -0.070 0.000 0.831 107 D CB 0.307 41.087 40.800 -0.033 0.000 0.974 107 D HN -0.109 nan 8.370 nan 0.000 0.469 108 R N -0.755 119.644 120.500 -0.169 0.000 2.254 108 R HA 0.193 4.534 4.340 0.001 0.000 0.193 108 R C 1.722 177.732 176.300 -0.483 0.000 0.929 108 R CA 0.171 56.134 56.100 -0.229 0.000 1.038 108 R CB -0.460 29.788 30.300 -0.086 0.000 1.009 108 R HN 0.304 nan 8.270 nan 0.000 0.512 109 C N -0.360 118.559 119.300 -0.635 0.000 2.378 109 C HA 0.323 4.783 4.460 0.001 0.000 0.389 109 C C 2.254 177.046 174.990 -0.329 0.000 1.394 109 C CA -0.065 58.548 59.018 -0.676 0.000 2.275 109 C CB -0.438 26.727 27.740 -0.959 0.000 2.567 109 C HN 0.277 nan 8.230 nan 0.000 0.556 110 L N 0.983 122.065 121.223 -0.235 0.000 2.253 110 L HA 0.155 4.496 4.340 0.001 0.000 0.205 110 L C 0.680 177.480 176.870 -0.117 0.000 1.078 110 L CA 0.319 55.076 54.840 -0.139 0.000 0.805 110 L CB -0.737 41.271 42.059 -0.085 0.000 0.963 110 L HN 0.334 nan 8.230 nan 0.000 0.459 111 N N 1.374 120.006 118.700 -0.113 0.000 2.429 111 N HA 0.050 4.791 4.740 0.001 0.000 0.271 111 N C 0.939 176.392 175.510 -0.096 0.000 1.272 111 N CA 1.290 54.289 53.050 -0.085 0.000 0.921 111 N CB 0.813 39.255 38.487 -0.074 0.000 1.128 111 N HN 0.402 nan 8.380 nan 0.000 0.481 112 G N 2.937 111.687 108.800 -0.084 0.000 2.194 112 G HA2 -0.298 3.662 3.960 0.001 0.000 0.236 112 G HA3 -0.298 3.662 3.960 0.001 0.000 0.236 112 G C 0.775 175.594 174.900 -0.135 0.000 0.987 112 G CA 0.323 45.368 45.100 -0.092 0.000 0.635 112 G HN 0.553 nan 8.290 nan 0.000 0.520 113 L N 1.305 122.427 121.223 -0.168 0.000 2.027 113 L HA 0.294 4.635 4.340 0.001 0.000 0.206 113 L C 2.641 179.344 176.870 -0.278 0.000 1.074 113 L CA 3.155 57.817 54.840 -0.297 0.000 0.745 113 L CB -0.630 41.262 42.059 -0.277 0.000 0.898 113 L HN 0.398 nan 8.230 nan 0.000 0.433 114 K N -0.515 119.830 120.400 -0.091 0.000 2.044 114 K HA -0.266 4.055 4.320 0.001 0.000 0.210 114 K C 1.910 178.517 176.600 0.010 0.000 1.049 114 K CA 2.071 58.369 56.287 0.018 0.000 0.927 114 K CB -0.072 32.444 32.500 0.028 0.000 0.713 114 K HN 0.316 nan 8.250 nan 0.000 0.443 115 E N -0.217 119.965 120.200 -0.030 0.000 2.077 115 E HA -0.140 4.210 4.350 0.001 0.000 0.193 115 E C 1.994 178.581 176.600 -0.021 0.000 0.989 115 E CA 1.863 58.252 56.400 -0.018 0.000 0.800 115 E CB -0.349 29.334 29.700 -0.029 0.000 0.746 115 E HN 0.309 nan 8.360 nan 0.000 0.452 116 T N -0.160 114.346 114.554 -0.081 0.000 2.708 116 T HA -0.149 4.201 4.350 0.001 0.000 0.266 116 T C 1.545 176.259 174.700 0.025 0.000 1.037 116 T CA 1.220 63.271 62.100 -0.083 0.000 1.146 116 T CB -0.471 68.278 68.868 -0.198 0.000 0.865 116 T HN 0.294 nan 8.240 nan 0.000 0.435 117 Y N 1.128 121.428 120.300 0.001 0.000 2.224 117 Y HA -0.151 4.399 4.550 0.001 0.000 0.289 117 Y C 3.117 179.021 175.900 0.006 0.000 1.146 117 Y CA 0.414 58.517 58.100 0.006 0.000 1.182 117 Y CB -0.149 38.315 38.460 0.008 0.000 0.983 117 Y HN 0.169 nan 8.280 nan 0.000 0.524 118 S N -0.553 115.241 115.700 0.157 0.000 2.368 118 S HA -0.235 4.235 4.470 0.001 0.000 0.225 118 S C 2.174 176.814 174.600 0.066 0.000 1.030 118 S CA 1.418 59.671 58.200 0.088 0.000 0.999 118 S CB -0.475 62.761 63.200 0.059 0.000 0.844 118 S HN 0.392 nan 8.310 nan 0.000 0.459 119 S N 0.959 116.694 115.700 0.058 0.000 2.382 119 S HA 0.055 4.526 4.470 0.001 0.000 0.228 119 S C 1.718 176.349 174.600 0.051 0.000 1.027 119 S CA 0.814 59.039 58.200 0.042 0.000 0.991 119 S CB -0.348 62.869 63.200 0.029 0.000 0.823 119 S HN 0.428 nan 8.310 nan 0.000 0.469 120 L N 0.472 121.742 121.223 0.078 0.000 2.291 120 L HA 0.168 4.508 4.340 0.001 0.000 0.214 120 L C 1.768 178.675 176.870 0.062 0.000 1.120 120 L CA 0.617 55.504 54.840 0.079 0.000 0.799 120 L CB -0.579 41.554 42.059 0.123 0.000 0.925 120 L HN 0.569 nan 8.230 nan 0.000 0.446 121 G N 0.195 109.031 108.800 0.061 0.000 2.160 121 G HA2 -0.235 3.726 3.960 0.001 0.000 0.244 121 G HA3 -0.235 3.726 3.960 0.001 0.000 0.244 121 G C 0.122 175.031 174.900 0.016 0.000 1.022 121 G CA -0.003 45.118 45.100 0.036 0.000 0.741 121 G HN 0.091 nan 8.290 nan 0.000 0.508 122 V N 2.736 122.658 119.914 0.013 0.000 2.470 122 V HA 0.323 4.444 4.120 0.001 0.000 0.276 122 V C -0.918 175.109 176.094 -0.111 0.000 1.040 122 V CA -0.904 61.339 62.300 -0.094 0.000 1.008 122 V CB 1.017 32.678 31.823 -0.269 0.000 0.990 122 V HN 0.335 nan 8.190 nan 0.000 0.477 123 P HA 0.178 nan 4.420 nan 0.000 0.271 123 P C 0.404 177.658 177.300 -0.077 0.000 1.233 123 P CA -0.121 62.942 63.100 -0.061 0.000 0.764 123 P CB 1.442 33.116 31.700 -0.044 0.000 0.825 124 A N 4.943 127.739 122.820 -0.040 0.000 1.929 124 A HA -0.182 4.139 4.320 0.001 0.000 0.216 124 A C 1.901 179.475 177.584 -0.018 0.000 1.176 124 A CA 1.486 53.508 52.037 -0.025 0.000 0.628 124 A CB -0.976 18.032 19.000 0.014 0.000 0.816 124 A HN 0.620 nan 8.150 nan 0.000 0.444 125 N N 0.627 119.319 118.700 -0.014 0.000 2.142 125 N HA -0.105 4.635 4.740 0.001 0.000 0.186 125 N C 1.539 177.040 175.510 -0.015 0.000 1.023 125 N CA 2.021 55.065 53.050 -0.009 0.000 0.852 125 N CB -1.060 37.424 38.487 -0.006 0.000 0.998 125 N HN 0.299 nan 8.380 nan 0.000 0.424 126 S N 0.810 116.494 115.700 -0.026 0.000 2.368 126 S HA -0.087 4.383 4.470 0.001 0.000 0.225 126 S C 1.698 176.277 174.600 -0.035 0.000 1.030 126 S CA 0.892 59.075 58.200 -0.029 0.000 0.999 126 S CB -0.452 62.726 63.200 -0.037 0.000 0.844 126 S HN 0.372 nan 8.310 nan 0.000 0.459 127 N N 1.843 120.507 118.700 -0.060 0.000 2.120 127 N HA -0.014 4.727 4.740 0.001 0.000 0.188 127 N C 1.779 177.285 175.510 -0.007 0.000 1.024 127 N CA 1.441 54.451 53.050 -0.066 0.000 0.852 127 N CB -0.596 37.803 38.487 -0.147 0.000 1.003 127 N HN 0.383 nan 8.380 nan 0.000 0.424 128 A N 0.623 123.446 122.820 0.004 0.000 1.940 128 A HA -0.154 4.166 4.320 0.001 0.000 0.219 128 A C 2.281 179.878 177.584 0.021 0.000 1.176 128 A CA 1.640 53.694 52.037 0.027 0.000 0.631 128 A CB -0.470 18.544 19.000 0.025 0.000 0.814 128 A HN 0.242 nan 8.150 nan 0.000 0.446 129 R N 0.088 120.591 120.500 0.006 0.000 2.075 129 R HA 0.038 4.378 4.340 0.001 0.000 0.232 129 R C 2.194 178.496 176.300 0.003 0.000 1.126 129 R CA 1.803 57.904 56.100 0.001 0.000 0.963 129 R CB -0.978 29.319 30.300 -0.005 0.000 0.858 129 R HN 0.385 nan 8.270 nan 0.000 0.435 130 A N -0.192 122.634 122.820 0.009 0.000 1.883 130 A HA -0.141 4.180 4.320 0.001 0.000 0.217 130 A C 2.325 179.934 177.584 0.041 0.000 1.186 130 A CA 1.974 54.023 52.037 0.022 0.000 0.624 130 A CB -0.880 18.134 19.000 0.023 0.000 0.822 130 A HN 0.182 nan 8.150 nan 0.000 0.444 131 V N -0.118 119.836 119.914 0.067 0.000 2.343 131 V HA -0.225 3.895 4.120 0.001 0.000 0.247 131 V C 2.776 178.886 176.094 0.027 0.000 1.051 131 V CA 2.333 64.706 62.300 0.123 0.000 1.036 131 V CB -0.826 31.101 31.823 0.173 0.000 0.654 131 V HN 0.569 nan 8.190 nan 0.000 0.451 132 S N -0.128 115.569 115.700 -0.005 0.000 2.382 132 S HA -0.084 4.386 4.470 0.001 0.000 0.228 132 S C 1.863 176.395 174.600 -0.113 0.000 1.027 132 S CA 1.530 59.693 58.200 -0.062 0.000 0.991 132 S CB -0.310 62.872 63.200 -0.029 0.000 0.823 132 S HN 0.522 nan 8.310 nan 0.000 0.469 133 I N 1.375 121.901 120.570 -0.072 0.000 2.252 133 I HA -0.192 3.978 4.170 0.001 0.000 0.245 133 I C 2.393 178.443 176.117 -0.112 0.000 1.102 133 I CA 1.124 62.380 61.300 -0.073 0.000 1.385 133 I CB -0.365 37.617 38.000 -0.030 0.000 1.064 133 I HN 0.281 nan 8.210 nan 0.000 0.414 134 M N 0.341 119.877 119.600 -0.107 0.000 2.149 134 M HA -0.249 4.232 4.480 0.001 0.000 0.261 134 M C 2.413 178.381 176.300 -0.553 0.000 1.064 134 M CA 1.720 56.939 55.300 -0.135 0.000 1.102 134 M CB -0.527 32.127 32.600 0.090 0.000 1.369 134 M HN 0.166 nan 8.290 nan 0.000 0.408 135 K N 0.802 120.636 120.400 -0.944 0.000 2.032 135 K HA -0.172 4.148 4.320 0.001 0.000 0.209 135 K C 1.988 178.288 176.600 -0.501 0.000 1.048 135 K CA 1.687 57.226 56.287 -1.246 0.000 0.927 135 K CB -0.137 31.914 32.500 -0.748 0.000 0.712 135 K HN 0.268 nan 8.250 nan 0.000 0.441 136 A N 0.935 123.581 122.820 -0.291 0.000 1.908 136 A HA -0.191 4.129 4.320 0.001 0.000 0.218 136 A C 2.478 179.979 177.584 -0.138 0.000 1.181 136 A CA 1.768 53.705 52.037 -0.167 0.000 0.627 136 A CB -1.072 17.854 19.000 -0.122 0.000 0.818 136 A HN 0.601 nan 8.150 nan 0.000 0.445 137 C N -1.050 118.185 119.300 -0.109 0.000 2.413 137 C HA 0.001 4.461 4.460 0.001 0.000 0.277 137 C C 3.339 178.385 174.990 0.093 0.000 1.228 137 C CA 0.921 59.932 59.018 -0.012 0.000 1.731 137 C CB -1.439 26.386 27.740 0.141 0.000 2.042 137 C HN 0.715 nan 8.230 nan 0.000 0.468 138 A N 0.196 123.079 122.820 0.106 0.000 1.902 138 A HA -0.109 4.212 4.320 0.001 0.000 0.217 138 A C 2.302 179.983 177.584 0.162 0.000 1.181 138 A CA 2.190 54.372 52.037 0.242 0.000 0.623 138 A CB -0.822 18.379 19.000 0.335 0.000 0.818 138 A HN 0.374 nan 8.150 nan 0.000 0.443 139 V N -0.125 119.812 119.914 0.039 0.000 2.287 139 V HA -0.294 3.827 4.120 0.001 0.000 0.248 139 V C 3.075 179.165 176.094 -0.007 0.000 1.053 139 V CA 2.126 64.438 62.300 0.020 0.000 1.027 139 V CB -1.263 30.544 31.823 -0.026 0.000 0.646 139 V HN 0.634 nan 8.190 nan 0.000 0.447 140 A N -0.660 122.106 122.820 -0.090 0.000 1.902 140 A HA -0.187 4.134 4.320 0.001 0.000 0.217 140 A C 2.028 179.501 177.584 -0.185 0.000 1.181 140 A CA 1.861 53.789 52.037 -0.182 0.000 0.623 140 A CB -0.709 18.104 19.000 -0.312 0.000 0.818 140 A HN 0.460 nan 8.150 nan 0.000 0.443 141 F N -0.115 119.844 119.950 0.014 0.000 2.134 141 F HA -0.135 4.392 4.527 0.001 0.000 0.299 141 F C 2.487 178.304 175.800 0.029 0.000 1.097 141 F CA 1.362 59.376 58.000 0.024 0.000 1.264 141 F CB -0.766 38.254 39.000 0.033 0.000 1.001 141 F HN 0.022 nan 8.300 nan 0.000 0.479 142 V N 0.219 120.254 119.914 0.201 0.000 2.332 142 V HA -0.293 3.828 4.120 0.001 0.000 0.248 142 V C 1.820 177.964 176.094 0.084 0.000 1.055 142 V CA 1.967 64.346 62.300 0.132 0.000 1.038 142 V CB -0.611 31.281 31.823 0.115 0.000 0.651 142 V HN 0.342 nan 8.190 nan 0.000 0.450 143 N N 0.172 118.902 118.700 0.050 0.000 2.461 143 N HA -0.027 4.714 4.740 0.001 0.000 0.188 143 N C 0.743 176.263 175.510 0.017 0.000 1.134 143 N CA 0.352 53.416 53.050 0.023 0.000 0.878 143 N CB -0.551 37.936 38.487 -0.001 0.000 0.972 143 N HN 0.540 nan 8.380 nan 0.000 0.456 144 N N 0.086 118.806 118.700 0.033 0.000 2.740 144 N HA -0.168 4.573 4.740 0.001 0.000 0.248 144 N C -0.039 175.462 175.510 -0.015 0.000 1.062 144 N CA 1.167 54.237 53.050 0.033 0.000 0.704 144 N CB -1.316 37.199 38.487 0.047 0.000 0.968 144 N HN 0.401 nan 8.380 nan 0.000 0.547 145 T N -3.788 110.724 114.554 -0.069 0.000 3.132 145 T HA 0.647 4.997 4.350 0.001 0.000 0.274 145 T C 0.718 175.322 174.700 -0.159 0.000 1.011 145 T CA 0.143 62.189 62.100 -0.090 0.000 0.899 145 T CB 0.295 69.118 68.868 -0.075 0.000 1.089 145 T HN 0.499 nan 8.240 nan 0.000 0.543 146 A N 1.817 124.472 122.820 -0.274 0.000 2.366 146 A HA 0.586 4.906 4.320 0.001 0.000 0.250 146 A C 1.941 179.424 177.584 -0.167 0.000 1.099 146 A CA 0.135 51.941 52.037 -0.386 0.000 0.794 146 A CB 0.218 18.653 19.000 -0.941 0.000 1.056 146 A HN 0.558 nan 8.150 nan 0.000 0.499 147 S N -0.294 115.334 115.700 -0.120 0.000 2.382 147 S HA -0.094 4.377 4.470 0.001 0.000 0.228 147 S C 0.633 175.238 174.600 0.009 0.000 1.027 147 S CA 1.024 59.200 58.200 -0.040 0.000 0.991 147 S CB -0.239 62.947 63.200 -0.023 0.000 0.823 147 S HN 0.651 nan 8.310 nan 0.000 0.469 148 Q N 2.000 121.836 119.800 0.061 0.000 2.322 148 Q HA 0.507 4.848 4.340 0.001 0.000 0.256 148 Q C -0.864 175.225 176.000 0.149 0.000 0.960 148 Q CA 0.254 56.127 55.803 0.118 0.000 0.934 148 Q CB 1.431 30.272 28.738 0.172 0.000 1.200 148 Q HN 0.503 nan 8.270 nan 0.000 0.435 149 K N 1.283 121.740 120.400 0.096 0.000 2.267 149 K HA 0.389 4.710 4.320 0.001 0.000 0.246 149 K C -0.346 176.303 176.600 0.083 0.000 0.954 149 K CA -0.791 55.550 56.287 0.090 0.000 0.824 149 K CB 2.187 34.714 32.500 0.045 0.000 1.167 149 K HN 0.234 nan 8.250 nan 0.000 0.431 150 K N 2.135 122.585 120.400 0.084 0.000 2.276 150 K HA 0.054 4.374 4.320 0.001 0.000 0.283 150 K C 0.703 177.329 176.600 0.043 0.000 1.044 150 K CA -0.218 56.104 56.287 0.059 0.000 0.944 150 K CB 0.669 33.205 32.500 0.059 0.000 1.012 150 K HN 0.425 nan 8.250 nan 0.000 0.472 151 L N 3.535 124.777 121.223 0.033 0.000 2.068 151 L HA -0.035 4.306 4.340 0.001 0.000 0.204 151 L C 1.186 178.069 176.870 0.022 0.000 1.076 151 L CA 1.881 56.736 54.840 0.025 0.000 0.753 151 L CB -0.171 41.901 42.059 0.021 0.000 0.910 151 L HN 0.771 nan 8.230 nan 0.000 0.439 152 S N -1.916 113.797 115.700 0.022 0.000 2.581 152 S HA 0.305 4.775 4.470 0.001 0.000 0.245 152 S C 0.222 174.833 174.600 0.019 0.000 1.115 152 S CA -0.632 57.579 58.200 0.018 0.000 1.093 152 S CB -0.705 62.504 63.200 0.015 0.000 0.853 152 S HN 0.256 nan 8.310 nan 0.000 0.479 153 T N 4.422 118.989 114.554 0.022 0.000 2.889 153 T HA 0.465 4.816 4.350 0.001 0.000 0.291 153 T C -2.591 172.120 174.700 0.018 0.000 0.995 153 T CA -1.072 61.041 62.100 0.022 0.000 1.092 153 T CB 0.668 69.553 68.868 0.028 0.000 0.954 153 T HN 0.206 nan 8.240 nan 0.000 0.506 154 P HA 0.169 nan 4.420 nan 0.000 0.268 154 P C -0.411 176.897 177.300 0.014 0.000 1.204 154 P CA -0.372 62.736 63.100 0.013 0.000 0.768 154 P CB 0.379 32.086 31.700 0.012 0.000 0.842 155 Q N 1.965 121.773 119.800 0.012 0.000 2.337 155 Q HA 0.495 4.835 4.340 0.001 0.000 0.270 155 Q C 0.170 176.177 176.000 0.011 0.000 1.002 155 Q CA 0.751 56.561 55.803 0.012 0.000 0.888 155 Q CB 0.079 28.822 28.738 0.009 0.000 1.222 155 Q HN 0.717 nan 8.270 nan 0.000 0.400 156 G N 2.516 111.323 108.800 0.012 0.000 2.430 156 G HA2 0.299 4.259 3.960 0.001 0.000 0.300 156 G HA3 0.299 4.259 3.960 0.001 0.000 0.300 156 G C -1.910 172.998 174.900 0.012 0.000 1.330 156 G CA -0.544 44.562 45.100 0.011 0.000 0.813 156 G HN 0.683 nan 8.290 nan 0.000 0.487 157 D N -1.168 119.239 120.400 0.011 0.000 2.280 157 D HA 0.507 5.148 4.640 0.001 0.000 0.236 157 D C 0.524 176.832 176.300 0.015 0.000 1.082 157 D CA -0.415 53.592 54.000 0.011 0.000 0.834 157 D CB 1.039 41.844 40.800 0.008 0.000 1.100 157 D HN 0.363 nan 8.370 nan 0.000 0.486 158 C N 3.062 122.372 119.300 0.018 0.000 2.668 158 C HA 0.133 4.593 4.460 0.001 0.000 0.301 158 C C 2.181 177.183 174.990 0.021 0.000 1.351 158 C CA 0.143 59.174 59.018 0.023 0.000 1.757 158 C CB -1.702 26.058 27.740 0.032 0.000 2.179 158 C HN 0.774 nan 8.230 nan 0.000 0.586 159 S N 1.153 116.862 115.700 0.013 0.000 2.399 159 S HA -0.098 4.373 4.470 0.001 0.000 0.231 159 S C 1.969 176.573 174.600 0.007 0.000 1.022 159 S CA 1.789 59.994 58.200 0.009 0.000 0.983 159 S CB -0.572 62.630 63.200 0.004 0.000 0.803 159 S HN 0.602 nan 8.310 nan 0.000 0.480 160 G N 1.994 110.799 108.800 0.007 0.000 2.421 160 G HA2 -0.052 3.909 3.960 0.001 0.000 0.216 160 G HA3 -0.052 3.909 3.960 0.001 0.000 0.216 160 G C 1.454 176.355 174.900 0.002 0.000 1.171 160 G CA 0.930 46.032 45.100 0.003 0.000 0.775 160 G HN 0.512 nan 8.290 nan 0.000 0.543 161 L N 0.753 121.987 121.223 0.017 0.000 2.083 161 L HA -0.029 4.311 4.340 0.001 0.000 0.209 161 L C 3.388 180.278 176.870 0.033 0.000 1.083 161 L CA 0.988 55.845 54.840 0.029 0.000 0.752 161 L CB -0.314 41.772 42.059 0.045 0.000 0.899 161 L HN 0.302 nan 8.230 nan 0.000 0.433 162 A N -1.036 121.804 122.820 0.034 0.000 1.933 162 A HA -0.233 4.088 4.320 0.001 0.000 0.218 162 A C 2.543 180.141 177.584 0.023 0.000 1.175 162 A CA 1.983 54.045 52.037 0.042 0.000 0.628 162 A CB -0.682 18.337 19.000 0.031 0.000 0.814 162 A HN 0.378 nan 8.150 nan 0.000 0.444 163 S N -0.642 115.056 115.700 -0.003 0.000 2.368 163 S HA -0.220 4.251 4.470 0.001 0.000 0.225 163 S C 2.032 176.588 174.600 -0.072 0.000 1.030 163 S CA 1.689 59.874 58.200 -0.025 0.000 0.999 163 S CB -0.346 62.838 63.200 -0.027 0.000 0.844 163 S HN 0.678 nan 8.310 nan 0.000 0.459 164 E N -0.130 120.010 120.200 -0.100 0.000 2.051 164 E HA -0.120 4.230 4.350 0.001 0.000 0.192 164 E C 2.043 178.412 176.600 -0.386 0.000 0.991 164 E CA 1.441 57.692 56.400 -0.249 0.000 0.799 164 E CB -0.341 29.268 29.700 -0.153 0.000 0.748 164 E HN 0.398 nan 8.360 nan 0.000 0.449 165 V N 0.487 120.348 119.914 -0.088 0.000 2.407 165 V HA -0.142 3.979 4.120 0.001 0.000 0.248 165 V C 2.161 178.366 176.094 0.185 0.000 1.055 165 V CA 2.165 64.522 62.300 0.094 0.000 1.049 165 V CB -0.589 31.384 31.823 0.250 0.000 0.662 165 V HN 0.523 nan 8.190 nan 0.000 0.455 166 G N -0.433 108.449 108.800 0.136 0.000 2.440 166 G HA2 -0.206 3.755 3.960 0.001 0.000 0.218 166 G HA3 -0.206 3.755 3.960 0.001 0.000 0.218 166 G C 1.579 176.545 174.900 0.110 0.000 1.154 166 G CA 0.873 46.075 45.100 0.171 0.000 0.767 166 G HN 0.651 nan 8.290 nan 0.000 0.552 167 G N -0.215 108.544 108.800 -0.069 0.000 2.422 167 G HA2 -0.156 3.804 3.960 0.001 0.000 0.218 167 G HA3 -0.156 3.804 3.960 0.001 0.000 0.218 167 G C 1.590 176.459 174.900 -0.052 0.000 1.146 167 G CA 0.979 46.014 45.100 -0.109 0.000 0.769 167 G HN 0.418 nan 8.290 nan 0.000 0.547 168 Y N 0.092 120.416 120.300 0.041 0.000 2.200 168 Y HA 0.084 4.634 4.550 0.001 0.000 0.290 168 Y C 2.493 178.356 175.900 -0.061 0.000 1.137 168 Y CA 0.176 58.248 58.100 -0.045 0.000 1.163 168 Y CB -1.004 37.378 38.460 -0.130 0.000 0.988 168 Y HN 0.203 nan 8.280 nan 0.000 0.518 169 F N 0.594 120.647 119.950 0.171 0.000 2.126 169 F HA -0.231 4.296 4.527 0.000 0.000 0.299 169 F C 2.031 177.881 175.800 0.083 0.000 1.096 169 F CA 1.561 59.629 58.000 0.114 0.000 1.255 169 F CB -0.378 38.673 39.000 0.085 0.000 0.997 169 F HN 0.029 nan 8.300 nan 0.000 0.479 170 D N 0.170 120.710 120.400 0.234 0.000 2.178 170 D HA -0.137 4.504 4.640 0.001 0.000 0.201 170 D C 2.051 178.418 176.300 0.111 0.000 0.980 170 D CA 1.055 55.139 54.000 0.140 0.000 0.842 170 D CB -0.322 40.532 40.800 0.089 0.000 0.948 170 D HN 0.264 nan 8.370 nan 0.000 0.472 171 K N 0.311 120.778 120.400 0.112 0.000 2.057 171 K HA -0.082 4.239 4.320 0.001 0.000 0.207 171 K C 2.160 178.807 176.600 0.079 0.000 1.049 171 K CA 0.651 56.992 56.287 0.089 0.000 0.931 171 K CB -0.064 32.497 32.500 0.102 0.000 0.714 171 K HN 0.010 nan 8.250 nan 0.000 0.440 172 V N 1.204 121.174 119.914 0.095 0.000 2.261 172 V HA -0.265 3.856 4.120 0.001 0.000 0.246 172 V C 2.183 178.341 176.094 0.106 0.000 1.047 172 V CA 2.203 64.559 62.300 0.093 0.000 1.015 172 V CB -0.772 31.122 31.823 0.118 0.000 0.642 172 V HN 0.390 nan 8.190 nan 0.000 0.446 173 T N 0.539 115.166 114.554 0.123 0.000 2.684 173 T HA -0.218 4.132 4.350 0.001 0.000 0.267 173 T C 2.047 176.792 174.700 0.075 0.000 1.036 173 T CA 1.808 63.968 62.100 0.100 0.000 1.148 173 T CB -0.499 68.428 68.868 0.098 0.000 0.863 173 T HN 0.585 nan 8.240 nan 0.000 0.436 174 A N 1.244 124.105 122.820 0.067 0.000 1.933 174 A HA 0.170 4.490 4.320 0.001 0.000 0.218 174 A C 2.613 180.225 177.584 0.047 0.000 1.175 174 A CA 1.804 53.871 52.037 0.051 0.000 0.628 174 A CB -0.982 18.046 19.000 0.045 0.000 0.814 174 A HN 0.519 nan 8.150 nan 0.000 0.444 175 A N 0.268 123.117 122.820 0.049 0.000 1.929 175 A HA 0.029 4.350 4.320 0.001 0.000 0.216 175 A C 2.013 179.630 177.584 0.055 0.000 1.176 175 A CA 1.453 53.513 52.037 0.039 0.000 0.628 175 A CB -0.560 18.454 19.000 0.024 0.000 0.816 175 A HN 1.013 nan 8.150 nan 0.000 0.444 176 I N -4.262 116.357 120.570 0.083 0.000 3.968 176 I HA 0.243 4.414 4.170 0.001 0.000 0.328 176 I C 0.610 176.782 176.117 0.092 0.000 1.290 176 I CA -0.156 61.217 61.300 0.121 0.000 1.163 176 I CB 0.223 38.342 38.000 0.198 0.000 1.024 176 I HN -0.023 nan 8.210 nan 0.000 0.413 177 S N 0.000 115.740 115.700 0.066 0.000 2.498 177 S HA 0.000 4.471 4.470 0.001 0.000 0.327 177 S CA 0.000 58.229 58.200 0.048 0.000 1.107 177 S CB 0.000 63.224 63.200 0.040 0.000 0.593 177 S HN 0.000 nan 8.310 nan 0.000 0.517