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 1eqm_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ DATA SEQUENCE PDYLNAAVAL ETSLAPEELL NHTQRIELQQ GRVRKAERWG PRTLDLDIML DATA SEQUENCE FGNEVINTER LTVPHYDMKN RGFMLWPLFE IAPELVFPDG EMLRQILHTR DATA SEQUENCE AFDKLNKW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.453 174.700 -0.411 0.000 1.109 1 T CA 0.000 61.906 62.100 -0.324 0.000 1.349 1 T CB 0.000 68.555 68.868 -0.521 0.000 0.612 2 V N 2.325 122.003 119.914 -0.392 0.000 2.432 2 V HA 0.704 4.808 4.120 -0.028 0.000 0.271 2 V C 0.503 176.276 176.094 -0.535 0.000 1.046 2 V CA -0.400 61.631 62.300 -0.448 0.000 0.945 2 V CB 0.839 32.423 31.823 -0.398 0.000 0.992 2 V HN 1.105 nan 8.190 nan 0.000 0.471 3 A N 5.262 127.769 122.820 -0.522 0.000 2.318 3 A HA 0.791 5.094 4.320 -0.028 0.000 0.324 3 A C -1.210 176.159 177.584 -0.359 0.000 1.170 3 A CA -0.460 51.374 52.037 -0.338 0.000 0.810 3 A CB 0.583 19.492 19.000 -0.152 0.000 1.198 3 A HN 0.711 nan 8.150 nan 0.000 0.484 4 Y N 1.926 122.209 120.300 -0.028 0.000 2.335 4 Y HA 0.535 5.067 4.550 -0.029 0.000 0.339 4 Y C 0.069 175.987 175.900 0.029 0.000 0.987 4 Y CA -0.183 57.910 58.100 -0.013 0.000 1.140 4 Y CB 1.367 39.805 38.460 -0.037 0.000 1.173 4 Y HN 0.484 nan 8.280 nan 0.000 0.486 5 I N 3.344 124.008 120.570 0.158 0.000 2.433 5 I HA 0.592 4.745 4.170 -0.028 0.000 0.292 5 I C -0.213 175.974 176.117 0.117 0.000 1.001 5 I CA -0.959 60.415 61.300 0.123 0.000 1.119 5 I CB 1.604 39.656 38.000 0.087 0.000 1.289 5 I HN 0.648 nan 8.210 nan 0.000 0.438 6 A N 7.652 130.527 122.820 0.091 0.000 2.309 6 A HA 0.757 5.060 4.320 -0.028 0.000 0.298 6 A C -0.466 177.163 177.584 0.075 0.000 1.165 6 A CA -0.330 51.753 52.037 0.076 0.000 0.821 6 A CB 0.367 19.382 19.000 0.024 0.000 1.102 6 A HN 0.677 nan 8.150 nan 0.000 0.500 7 I N 1.974 122.590 120.570 0.077 0.000 2.404 7 I HA 0.556 4.709 4.170 -0.028 0.000 0.293 7 I C 0.649 176.794 176.117 0.046 0.000 0.992 7 I CA -0.284 61.043 61.300 0.045 0.000 1.149 7 I CB 2.186 40.189 38.000 0.005 0.000 1.315 7 I HN 0.714 nan 8.210 nan 0.000 0.446 8 G N 2.973 111.803 108.800 0.049 0.000 2.542 8 G HA2 0.605 4.549 3.960 -0.028 0.000 0.311 8 G HA3 0.605 4.549 3.960 -0.028 0.000 0.311 8 G C -1.522 173.428 174.900 0.083 0.000 1.298 8 G CA -0.435 44.716 45.100 0.085 0.000 0.973 8 G HN 0.470 nan 8.290 nan 0.000 0.487 9 S N -0.066 115.676 115.700 0.069 0.000 2.546 9 S HA 0.434 4.887 4.470 -0.028 0.000 0.272 9 S C -0.166 174.341 174.600 -0.154 0.000 1.140 9 S CA -0.788 57.390 58.200 -0.037 0.000 0.920 9 S CB 1.210 64.316 63.200 -0.156 0.000 1.083 9 S HN 0.769 nan 8.310 nan 0.000 0.476 10 N N 4.527 123.037 118.700 -0.317 0.000 2.275 10 N HA 0.205 4.928 4.740 -0.028 0.000 0.236 10 N C -0.081 175.274 175.510 -0.259 0.000 1.154 10 N CA -0.343 52.373 53.050 -0.558 0.000 0.866 10 N CB -0.276 37.547 38.487 -1.108 0.000 1.093 10 N HN 0.511 nan 8.380 nan 0.000 0.515 11 L N 0.434 121.561 121.223 -0.159 0.000 2.483 11 L HA 0.145 4.469 4.340 -0.028 0.000 0.275 11 L C 1.638 178.487 176.870 -0.036 0.000 1.220 11 L CA -0.143 54.645 54.840 -0.088 0.000 0.833 11 L CB 0.542 42.557 42.059 -0.074 0.000 1.102 11 L HN 0.220 nan 8.230 nan 0.000 0.490 12 A N 1.775 124.593 122.820 -0.003 0.000 1.933 12 A HA -0.081 4.222 4.320 -0.028 0.000 0.218 12 A C 1.080 178.741 177.584 0.128 0.000 1.175 12 A CA 1.280 53.349 52.037 0.053 0.000 0.628 12 A CB -0.125 18.890 19.000 0.026 0.000 0.814 12 A HN 0.625 nan 8.150 nan 0.000 0.444 13 S N 0.212 115.960 115.700 0.079 0.000 2.252 13 S HA 0.390 4.843 4.470 -0.028 0.000 0.187 13 S C -2.229 172.362 174.600 -0.014 0.000 1.587 13 S CA -0.794 57.464 58.200 0.096 0.000 1.215 13 S CB 1.375 64.618 63.200 0.072 0.000 1.085 13 S HN 0.435 nan 8.310 nan 0.000 0.466 14 P HA 0.174 nan 4.420 nan 0.000 0.255 14 P C 1.095 178.212 177.300 -0.304 0.000 1.248 14 P CA 0.002 62.953 63.100 -0.250 0.000 0.807 14 P CB 0.209 31.655 31.700 -0.424 0.000 1.150 15 L N 0.120 121.186 121.223 -0.261 0.000 2.083 15 L HA -0.137 4.186 4.340 -0.028 0.000 0.209 15 L C 2.512 179.302 176.870 -0.133 0.000 1.083 15 L CA 1.521 56.219 54.840 -0.236 0.000 0.752 15 L CB -0.653 41.360 42.059 -0.075 0.000 0.899 15 L HN 0.024 nan 8.230 nan 0.000 0.433 16 E N -0.439 119.715 120.200 -0.077 0.000 2.107 16 E HA -0.270 4.063 4.350 -0.028 0.000 0.191 16 E C 2.077 178.646 176.600 -0.052 0.000 0.982 16 E CA 0.883 57.259 56.400 -0.040 0.000 0.809 16 E CB -0.040 29.651 29.700 -0.016 0.000 0.756 16 E HN 0.500 nan 8.360 nan 0.000 0.459 17 Q N 0.993 120.747 119.800 -0.076 0.000 2.084 17 Q HA -0.144 4.179 4.340 -0.028 0.000 0.202 17 Q C 2.226 178.164 176.000 -0.103 0.000 0.978 17 Q CA 1.250 57.012 55.803 -0.069 0.000 0.844 17 Q CB 0.176 28.872 28.738 -0.070 0.000 0.898 17 Q HN 0.100 nan 8.270 nan 0.000 0.426 18 V N 1.642 121.440 119.914 -0.192 0.000 2.427 18 V HA -0.232 3.872 4.120 -0.028 0.000 0.248 18 V C 2.074 178.079 176.094 -0.148 0.000 1.051 18 V CA 1.739 63.887 62.300 -0.254 0.000 1.048 18 V CB -0.634 30.860 31.823 -0.549 0.000 0.666 18 V HN 0.453 nan 8.190 nan 0.000 0.456 19 N N 0.266 118.912 118.700 -0.089 0.000 2.188 19 N HA -0.109 4.614 4.740 -0.028 0.000 0.184 19 N C 1.944 177.456 175.510 0.005 0.000 1.018 19 N CA 1.472 54.525 53.050 0.005 0.000 0.858 19 N CB -0.091 38.418 38.487 0.036 0.000 0.989 19 N HN 0.486 nan 8.380 nan 0.000 0.426 20 A N 1.227 124.041 122.820 -0.009 0.000 1.902 20 A HA -0.024 4.279 4.320 -0.028 0.000 0.217 20 A C 2.376 179.962 177.584 0.005 0.000 1.181 20 A CA 1.799 53.839 52.037 0.005 0.000 0.623 20 A CB -0.633 18.372 19.000 0.009 0.000 0.818 20 A HN 0.332 nan 8.150 nan 0.000 0.443 21 A N -0.352 122.462 122.820 -0.010 0.000 1.898 21 A HA -0.010 4.293 4.320 -0.028 0.000 0.216 21 A C 2.173 179.763 177.584 0.009 0.000 1.181 21 A CA 1.424 53.459 52.037 -0.003 0.000 0.620 21 A CB -0.563 18.424 19.000 -0.021 0.000 0.819 21 A HN 0.467 nan 8.150 nan 0.000 0.442 22 L N -0.617 120.614 121.223 0.013 0.000 2.046 22 L HA -0.216 4.107 4.340 -0.028 0.000 0.208 22 L C 2.644 179.534 176.870 0.033 0.000 1.077 22 L CA 2.011 56.873 54.840 0.037 0.000 0.747 22 L CB -0.394 41.708 42.059 0.071 0.000 0.896 22 L HN 0.517 nan 8.230 nan 0.000 0.432 23 K N 0.418 120.835 120.400 0.029 0.000 2.063 23 K HA -0.205 4.099 4.320 -0.028 0.000 0.208 23 K C 2.103 178.714 176.600 0.018 0.000 1.048 23 K CA 1.486 57.788 56.287 0.025 0.000 0.928 23 K CB -0.153 32.361 32.500 0.023 0.000 0.713 23 K HN 0.247 nan 8.250 nan 0.000 0.442 24 A N 1.209 124.040 122.820 0.018 0.000 1.933 24 A HA -0.120 4.183 4.320 -0.028 0.000 0.218 24 A C 2.134 179.724 177.584 0.010 0.000 1.175 24 A CA 1.451 53.498 52.037 0.017 0.000 0.628 24 A CB -0.642 18.372 19.000 0.023 0.000 0.814 24 A HN 0.358 nan 8.150 nan 0.000 0.444 25 L N -0.782 120.448 121.223 0.013 0.000 2.083 25 L HA -0.119 4.204 4.340 -0.028 0.000 0.209 25 L C 2.737 179.602 176.870 -0.008 0.000 1.083 25 L CA 1.021 55.863 54.840 0.005 0.000 0.752 25 L CB -0.661 41.408 42.059 0.015 0.000 0.899 25 L HN 0.492 nan 8.230 nan 0.000 0.433 26 G N -1.057 107.747 108.800 0.005 0.000 2.471 26 G HA2 -0.194 3.749 3.960 -0.028 0.000 0.219 26 G HA3 -0.194 3.749 3.960 -0.028 0.000 0.219 26 G C 0.965 175.865 174.900 -0.000 0.000 1.125 26 G CA 0.486 45.592 45.100 0.010 0.000 0.775 26 G HN 0.280 nan 8.290 nan 0.000 0.548 27 D N 0.143 120.536 120.400 -0.012 0.000 2.339 27 D HA 0.144 4.767 4.640 -0.028 0.000 0.217 27 D C 1.021 177.284 176.300 -0.062 0.000 1.050 27 D CA -0.251 53.736 54.000 -0.021 0.000 0.856 27 D CB 0.322 41.118 40.800 -0.006 0.000 0.922 27 D HN 0.280 nan 8.370 nan 0.000 0.518 28 I N 3.242 123.748 120.570 -0.107 0.000 2.648 28 I HA 0.036 4.189 4.170 -0.028 0.000 0.284 28 I C -1.789 174.207 176.117 -0.202 0.000 1.153 28 I CA -1.385 59.759 61.300 -0.261 0.000 1.426 28 I CB 0.468 38.283 38.000 -0.307 0.000 1.381 28 I HN -0.217 nan 8.210 nan 0.000 0.571 29 P HA 0.040 nan 4.420 nan 0.000 0.272 29 P C -0.383 176.879 177.300 -0.063 0.000 1.223 29 P CA -0.048 62.995 63.100 -0.094 0.000 0.784 29 P CB 0.563 32.238 31.700 -0.041 0.000 0.923 30 E N -1.556 118.637 120.200 -0.011 0.000 2.791 30 E HA -0.122 4.211 4.350 -0.028 0.000 0.271 30 E C -0.592 176.021 176.600 0.020 0.000 1.044 30 E CA 0.636 57.045 56.400 0.016 0.000 0.814 30 E CB -1.824 27.892 29.700 0.026 0.000 1.400 30 E HN 0.502 nan 8.360 nan 0.000 0.423 31 S N -0.398 115.316 115.700 0.023 0.000 2.570 31 S HA 0.578 5.031 4.470 -0.028 0.000 0.270 31 S C -0.835 173.814 174.600 0.081 0.000 1.149 31 S CA -0.948 57.253 58.200 0.002 0.000 0.837 31 S CB 2.025 65.190 63.200 -0.058 0.000 1.124 31 S HN 0.379 nan 8.310 nan 0.000 0.465 32 H N -0.538 118.498 119.070 -0.057 0.000 3.046 32 H HA 0.519 5.058 4.556 -0.028 0.000 0.361 32 H C -1.526 173.770 175.328 -0.053 0.000 1.235 32 H CA -0.950 55.069 56.048 -0.049 0.000 1.146 32 H CB 0.402 30.139 29.762 -0.041 0.000 1.859 32 H HN 0.530 nan 8.280 nan 0.000 0.548 33 I N 2.857 123.434 120.570 0.012 0.000 2.533 33 I HA -0.072 4.081 4.170 -0.028 0.000 0.284 33 I C 1.319 177.430 176.117 -0.011 0.000 1.109 33 I CA -0.084 61.195 61.300 -0.035 0.000 1.412 33 I CB 0.932 38.940 38.000 0.013 0.000 1.396 33 I HN 0.492 nan 8.210 nan 0.000 0.543 34 L N 4.222 125.393 121.223 -0.086 0.000 2.200 34 L HA 0.123 4.446 4.340 -0.028 0.000 0.200 34 L C 0.960 177.825 176.870 -0.008 0.000 1.072 34 L CA 0.937 55.749 54.840 -0.047 0.000 0.787 34 L CB 0.023 42.008 42.059 -0.122 0.000 0.957 34 L HN 0.651 nan 8.230 nan 0.000 0.459 35 T N -1.075 113.475 114.554 -0.008 0.000 2.886 35 T HA 0.521 4.854 4.350 -0.028 0.000 0.330 35 T C -1.672 173.057 174.700 0.048 0.000 1.488 35 T CA -0.413 61.701 62.100 0.024 0.000 1.054 35 T CB 1.685 70.573 68.868 0.033 0.000 1.348 35 T HN -0.261 nan 8.240 nan 0.000 0.489 36 V N 3.696 123.645 119.914 0.059 0.000 2.588 36 V HA 0.650 4.753 4.120 -0.028 0.000 0.304 36 V C 0.597 176.747 176.094 0.094 0.000 1.042 36 V CA -0.833 61.523 62.300 0.094 0.000 0.877 36 V CB 1.876 33.757 31.823 0.096 0.000 0.996 36 V HN 1.098 nan 8.190 nan 0.000 0.425 37 S N 3.662 119.458 115.700 0.161 0.000 2.608 37 S HA 0.373 4.826 4.470 -0.028 0.000 0.261 37 S C 0.451 175.109 174.600 0.098 0.000 1.314 37 S CA -0.412 57.902 58.200 0.189 0.000 0.992 37 S CB 0.875 64.271 63.200 0.327 0.000 0.935 37 S HN 0.697 nan 8.310 nan 0.000 0.564 38 S N 0.702 116.410 115.700 0.013 0.000 2.580 38 S HA 0.295 4.748 4.470 -0.028 0.000 0.261 38 S C -0.395 174.114 174.600 -0.150 0.000 1.366 38 S CA -0.131 57.900 58.200 -0.282 0.000 0.996 38 S CB -0.354 62.558 63.200 -0.480 0.000 0.902 38 S HN 0.514 nan 8.310 nan 0.000 0.566 39 F N 1.280 121.084 119.950 -0.244 0.000 2.411 39 F HA 0.442 4.956 4.527 -0.022 0.000 0.350 39 F C -0.056 175.652 175.800 -0.153 0.000 1.114 39 F CA -1.296 56.638 58.000 -0.109 0.000 1.135 39 F CB -0.331 38.629 39.000 -0.067 0.000 1.120 39 F HN 0.372 nan 8.300 nan 0.000 0.495 40 Y N 1.618 122.157 120.300 0.397 0.000 2.468 40 Y HA 0.539 5.071 4.550 -0.031 0.000 0.342 40 Y C 0.240 176.388 175.900 0.413 0.000 1.021 40 Y CA -1.133 57.170 58.100 0.338 0.000 1.079 40 Y CB 1.835 40.444 38.460 0.248 0.000 1.226 40 Y HN 0.449 nan 8.280 nan 0.000 0.460 41 R N 1.585 122.392 120.500 0.512 0.000 2.393 41 R HA 0.654 4.977 4.340 -0.028 0.000 0.310 41 R C -1.385 175.079 176.300 0.274 0.000 0.968 41 R CA -0.424 55.944 56.100 0.445 0.000 0.867 41 R CB 1.048 31.430 30.300 0.136 0.000 1.124 41 R HN 0.868 nan 8.270 nan 0.000 0.450 42 T N 2.495 117.206 114.554 0.261 0.000 2.886 42 T HA 0.449 4.782 4.350 -0.028 0.000 0.292 42 T C -2.429 172.356 174.700 0.142 0.000 1.012 42 T CA -1.892 60.307 62.100 0.165 0.000 0.982 42 T CB 1.867 70.811 68.868 0.128 0.000 1.018 42 T HN 0.400 nan 8.240 nan 0.000 0.451 43 P HA 0.068 nan 4.420 nan 0.000 0.283 43 P C -2.149 175.215 177.300 0.106 0.000 1.388 43 P CA -0.196 62.950 63.100 0.077 0.000 0.977 43 P CB -0.703 31.033 31.700 0.061 0.000 1.287 44 P HA 0.274 nan 4.420 nan 0.000 0.333 44 P C 0.111 177.465 177.300 0.091 0.000 1.370 44 P CA 0.181 63.341 63.100 0.100 0.000 0.851 44 P CB 0.708 32.446 31.700 0.063 0.000 2.082 45 L N -2.166 119.105 121.223 0.079 0.000 3.474 45 L HA 0.366 4.690 4.340 -0.028 0.000 0.376 45 L C -0.624 176.283 176.870 0.062 0.000 1.298 45 L CA 0.363 55.244 54.840 0.068 0.000 1.019 45 L CB -0.446 41.651 42.059 0.064 0.000 1.289 45 L HN 0.609 nan 8.230 nan 0.000 0.578 46 G N -0.336 108.496 108.800 0.054 0.000 2.682 46 G HA2 0.590 4.533 3.960 -0.028 0.000 0.290 46 G HA3 0.590 4.533 3.960 -0.028 0.000 0.290 46 G C -2.454 172.468 174.900 0.037 0.000 1.425 46 G CA -0.282 44.846 45.100 0.045 0.000 0.807 46 G HN -0.089 nan 8.290 nan 0.000 0.482 47 P HA -0.090 nan 4.420 nan 0.000 0.208 47 P C 1.218 178.531 177.300 0.022 0.000 1.200 47 P CA 1.236 64.351 63.100 0.025 0.000 0.924 47 P CB -0.069 31.644 31.700 0.023 0.000 0.774 48 Q N 0.855 120.667 119.800 0.020 0.000 1.094 48 Q HA -0.079 4.245 4.340 -0.028 0.000 0.742 48 Q C 0.256 176.265 176.000 0.017 0.000 0.940 48 Q CA 1.451 57.264 55.803 0.017 0.000 0.858 48 Q CB -1.461 27.286 28.738 0.016 0.000 0.917 48 Q HN 0.272 nan 8.270 nan 0.000 0.281 49 D N -1.481 118.928 120.400 0.016 0.000 2.087 49 D HA 0.180 4.804 4.640 -0.028 0.000 0.161 49 D C -1.251 175.055 176.300 0.011 0.000 1.196 49 D CA -0.278 53.731 54.000 0.015 0.000 0.916 49 D CB 0.595 41.400 40.800 0.009 0.000 2.216 49 D HN 0.113 nan 8.370 nan 0.000 0.512 50 Q N 1.061 120.871 119.800 0.017 0.000 2.169 50 Q HA 0.648 4.971 4.340 -0.028 0.000 0.234 50 Q C -2.060 173.930 176.000 -0.017 0.000 0.980 50 Q CA -1.680 54.125 55.803 0.003 0.000 0.941 50 Q CB 0.218 28.971 28.738 0.024 0.000 1.199 50 Q HN 0.169 nan 8.270 nan 0.000 0.496 51 P HA 0.093 nan 4.420 nan 0.000 0.272 51 P C -0.857 176.399 177.300 -0.073 0.000 1.240 51 P CA -0.342 62.715 63.100 -0.071 0.000 0.791 51 P CB 0.427 32.059 31.700 -0.114 0.000 0.978 52 D N 0.131 120.530 120.400 -0.002 0.000 2.423 52 D HA 0.034 4.657 4.640 -0.028 0.000 0.238 52 D C -0.312 176.027 176.300 0.066 0.000 1.142 52 D CA 0.706 54.755 54.000 0.081 0.000 0.884 52 D CB -0.025 40.833 40.800 0.097 0.000 1.199 52 D HN 0.269 nan 8.370 nan 0.000 0.438 53 Y N 0.440 120.812 120.300 0.120 0.000 2.323 53 Y HA 0.306 4.867 4.550 0.019 0.000 0.331 53 Y C 0.461 176.478 175.900 0.195 0.000 1.092 53 Y CA -0.710 57.429 58.100 0.065 0.000 1.150 53 Y CB 1.245 39.637 38.460 -0.114 0.000 1.200 53 Y HN 0.198 nan 8.280 nan 0.000 0.472 54 L N 5.588 126.892 121.223 0.134 0.000 2.276 54 L HA 0.440 4.763 4.340 -0.028 0.000 0.286 54 L C -1.017 175.888 176.870 0.060 0.000 1.061 54 L CA -0.291 54.522 54.840 -0.045 0.000 0.807 54 L CB 0.167 41.787 42.059 -0.730 0.000 1.177 54 L HN 0.702 nan 8.230 nan 0.000 0.429 55 N N 4.823 123.641 118.700 0.196 0.000 2.269 55 N HA 0.812 5.535 4.740 -0.028 0.000 0.304 55 N C -1.201 174.490 175.510 0.303 0.000 1.072 55 N CA -0.589 52.594 53.050 0.221 0.000 0.802 55 N CB 2.283 40.949 38.487 0.299 0.000 1.348 55 N HN 0.641 nan 8.380 nan 0.000 0.484 56 A N 0.244 123.207 122.820 0.239 0.000 2.609 56 A HA 0.851 5.155 4.320 -0.028 0.000 0.291 56 A C -1.665 176.060 177.584 0.235 0.000 1.096 56 A CA -0.703 51.526 52.037 0.321 0.000 0.684 56 A CB 1.527 20.741 19.000 0.355 0.000 1.282 56 A HN 0.715 nan 8.150 nan 0.000 0.412 57 A N 0.041 123.011 122.820 0.250 0.000 2.365 57 A HA 0.754 5.057 4.320 -0.028 0.000 0.318 57 A C -1.069 176.632 177.584 0.195 0.000 1.091 57 A CA -0.511 51.645 52.037 0.200 0.000 0.763 57 A CB 1.362 20.474 19.000 0.187 0.000 1.248 57 A HN 1.514 nan 8.150 nan 0.000 0.442 58 V N 1.189 121.204 119.914 0.167 0.000 2.588 58 V HA 0.692 4.795 4.120 -0.028 0.000 0.304 58 V C 0.397 176.528 176.094 0.062 0.000 1.042 58 V CA -0.478 61.890 62.300 0.113 0.000 0.877 58 V CB 1.657 33.524 31.823 0.073 0.000 0.996 58 V HN 1.250 nan 8.190 nan 0.000 0.425 59 A N 4.880 127.689 122.820 -0.018 0.000 2.276 59 A HA 0.793 5.096 4.320 -0.028 0.000 0.300 59 A C -0.891 176.538 177.584 -0.259 0.000 1.235 59 A CA -0.241 51.630 52.037 -0.277 0.000 0.867 59 A CB 0.454 19.305 19.000 -0.249 0.000 1.137 59 A HN 0.834 nan 8.150 nan 0.000 0.527 60 L N 2.110 123.137 121.223 -0.328 0.000 2.349 60 L HA 0.590 4.913 4.340 -0.028 0.000 0.278 60 L C -0.214 176.440 176.870 -0.359 0.000 0.996 60 L CA -0.392 54.283 54.840 -0.274 0.000 0.825 60 L CB 1.797 43.756 42.059 -0.166 0.000 1.243 60 L HN 0.740 nan 8.230 nan 0.000 0.412 61 E N 2.951 122.873 120.200 -0.463 0.000 2.289 61 E HA 0.535 4.868 4.350 -0.028 0.000 0.278 61 E C -0.959 175.453 176.600 -0.314 0.000 1.032 61 E CA 0.134 56.261 56.400 -0.455 0.000 0.854 61 E CB 1.057 30.370 29.700 -0.645 0.000 1.046 61 E HN 0.618 nan 8.360 nan 0.000 0.409 62 T N 1.977 116.402 114.554 -0.215 0.000 2.889 62 T HA 0.386 4.719 4.350 -0.028 0.000 0.315 62 T C -0.186 174.489 174.700 -0.042 0.000 1.291 62 T CA -0.036 62.005 62.100 -0.097 0.000 1.028 62 T CB 0.807 69.648 68.868 -0.045 0.000 1.235 62 T HN 0.412 nan 8.240 nan 0.000 0.491 63 S N 3.042 118.755 115.700 0.021 0.000 2.629 63 S HA 0.398 4.851 4.470 -0.028 0.000 0.236 63 S C 0.500 175.159 174.600 0.097 0.000 1.010 63 S CA -0.513 57.717 58.200 0.051 0.000 0.981 63 S CB -0.430 62.792 63.200 0.037 0.000 0.919 63 S HN 0.606 nan 8.310 nan 0.000 0.514 64 L N 2.242 123.539 121.223 0.123 0.000 2.467 64 L HA 0.529 4.852 4.340 -0.028 0.000 0.270 64 L C 1.002 177.997 176.870 0.209 0.000 1.205 64 L CA -0.437 54.492 54.840 0.149 0.000 0.828 64 L CB 0.225 42.379 42.059 0.158 0.000 1.101 64 L HN 0.311 nan 8.230 nan 0.000 0.479 65 A N 3.163 126.048 122.820 0.108 0.000 2.386 65 A HA 0.308 4.611 4.320 -0.028 0.000 0.248 65 A C -1.623 175.867 177.584 -0.157 0.000 1.082 65 A CA -1.099 50.943 52.037 0.007 0.000 0.789 65 A CB -0.023 18.962 19.000 -0.024 0.000 1.025 65 A HN 0.608 nan 8.150 nan 0.000 0.490 66 P HA -0.212 nan 4.420 nan 0.000 0.216 66 P C 1.169 178.297 177.300 -0.286 0.000 1.153 66 P CA 1.814 64.441 63.100 -0.789 0.000 0.858 66 P CB 0.120 31.252 31.700 -0.946 0.000 0.789 67 E N 0.129 120.216 120.200 -0.188 0.000 2.216 67 E HA -0.153 4.181 4.350 -0.028 0.000 0.192 67 E C 1.682 178.248 176.600 -0.055 0.000 0.988 67 E CA 1.008 57.348 56.400 -0.100 0.000 0.834 67 E CB -0.913 28.736 29.700 -0.085 0.000 0.772 67 E HN 0.378 nan 8.360 nan 0.000 0.479 68 E N 0.672 120.852 120.200 -0.033 0.000 2.072 68 E HA -0.133 4.200 4.350 -0.028 0.000 0.191 68 E C 2.087 178.752 176.600 0.107 0.000 0.985 68 E CA 0.827 57.239 56.400 0.020 0.000 0.801 68 E CB -0.124 29.616 29.700 0.066 0.000 0.750 68 E HN 0.109 nan 8.360 nan 0.000 0.452 69 L N 1.001 122.293 121.223 0.115 0.000 2.093 69 L HA -0.125 4.198 4.340 -0.028 0.000 0.208 69 L C 2.152 179.104 176.870 0.136 0.000 1.085 69 L CA 1.247 56.197 54.840 0.183 0.000 0.755 69 L CB -0.413 41.763 42.059 0.194 0.000 0.904 69 L HN 0.116 nan 8.230 nan 0.000 0.435 70 L N -0.022 121.233 121.223 0.055 0.000 2.083 70 L HA -0.188 4.135 4.340 -0.028 0.000 0.209 70 L C 2.190 179.068 176.870 0.013 0.000 1.083 70 L CA 1.597 56.459 54.840 0.037 0.000 0.752 70 L CB -0.962 41.097 42.059 0.001 0.000 0.899 70 L HN 0.354 nan 8.230 nan 0.000 0.433 71 N N -0.807 117.871 118.700 -0.037 0.000 2.104 71 N HA -0.214 4.509 4.740 -0.028 0.000 0.190 71 N C 1.856 177.286 175.510 -0.133 0.000 1.024 71 N CA 1.611 54.593 53.050 -0.113 0.000 0.853 71 N CB -0.508 37.861 38.487 -0.198 0.000 1.008 71 N HN 0.532 nan 8.380 nan 0.000 0.424 72 H N 0.189 119.266 119.070 0.012 0.000 2.357 72 H HA -0.018 4.521 4.556 -0.029 0.000 0.301 72 H C 2.108 177.447 175.328 0.018 0.000 1.082 72 H CA 1.913 57.970 56.048 0.015 0.000 1.342 72 H CB -0.432 29.344 29.762 0.023 0.000 1.389 72 H HN 0.427 nan 8.280 nan 0.000 0.511 73 T N -0.607 114.037 114.554 0.150 0.000 2.821 73 T HA -0.138 4.195 4.350 -0.028 0.000 0.267 73 T C 1.915 176.652 174.700 0.063 0.000 1.046 73 T CA 1.061 63.220 62.100 0.098 0.000 1.139 73 T CB -0.222 68.701 68.868 0.092 0.000 0.871 73 T HN 0.337 nan 8.240 nan 0.000 0.454 74 Q N 0.542 120.367 119.800 0.041 0.000 2.119 74 Q HA -0.032 4.291 4.340 -0.028 0.000 0.201 74 Q C 2.586 178.591 176.000 0.008 0.000 0.972 74 Q CA 1.147 56.961 55.803 0.019 0.000 0.847 74 Q CB -0.234 28.505 28.738 0.001 0.000 0.903 74 Q HN 0.571 nan 8.270 nan 0.000 0.433 75 R N 1.045 121.548 120.500 0.004 0.000 2.083 75 R HA -0.159 4.164 4.340 -0.028 0.000 0.237 75 R C 2.097 178.407 176.300 0.017 0.000 1.137 75 R CA 1.369 57.470 56.100 0.001 0.000 0.951 75 R CB -0.237 30.064 30.300 0.002 0.000 0.851 75 R HN 0.232 nan 8.270 nan 0.000 0.434 76 I N 0.901 121.496 120.570 0.042 0.000 2.226 76 I HA -0.253 3.901 4.170 -0.028 0.000 0.245 76 I C 2.165 178.294 176.117 0.019 0.000 1.100 76 I CA 1.518 62.839 61.300 0.035 0.000 1.374 76 I CB -0.358 37.671 38.000 0.048 0.000 1.057 76 I HN 0.314 nan 8.210 nan 0.000 0.413 77 E N 0.778 120.991 120.200 0.022 0.000 2.118 77 E HA -0.225 4.109 4.350 -0.028 0.000 0.195 77 E C 2.303 178.902 176.600 -0.002 0.000 0.992 77 E CA 1.231 57.641 56.400 0.016 0.000 0.804 77 E CB -0.119 29.596 29.700 0.025 0.000 0.741 77 E HN 0.504 nan 8.360 nan 0.000 0.458 78 L N 0.303 121.517 121.223 -0.015 0.000 2.131 78 L HA -0.166 4.157 4.340 -0.028 0.000 0.206 78 L C 2.382 179.211 176.870 -0.069 0.000 1.087 78 L CA 1.000 55.814 54.840 -0.044 0.000 0.767 78 L CB -0.146 41.884 42.059 -0.049 0.000 0.917 78 L HN 0.108 nan 8.230 nan 0.000 0.441 79 Q N -0.873 118.899 119.800 -0.046 0.000 2.212 79 Q HA -0.071 4.252 4.340 -0.028 0.000 0.199 79 Q C 1.612 177.589 176.000 -0.039 0.000 0.950 79 Q CA 0.775 56.543 55.803 -0.058 0.000 0.863 79 Q CB 0.330 29.051 28.738 -0.028 0.000 0.944 79 Q HN 0.440 nan 8.270 nan 0.000 0.465 80 Q N -1.344 118.452 119.800 -0.007 0.000 2.214 80 Q HA 0.163 4.486 4.340 -0.028 0.000 0.229 80 Q C 1.561 177.581 176.000 0.033 0.000 0.835 80 Q CA 0.591 56.407 55.803 0.021 0.000 0.953 80 Q CB 0.859 29.608 28.738 0.019 0.000 1.131 80 Q HN 0.337 nan 8.270 nan 0.000 0.501 81 G N 0.959 109.772 108.800 0.021 0.000 2.623 81 G HA2 -0.028 3.915 3.960 -0.028 0.000 0.214 81 G HA3 -0.028 3.915 3.960 -0.028 0.000 0.214 81 G C 0.646 175.581 174.900 0.058 0.000 1.138 81 G CA -0.088 45.030 45.100 0.031 0.000 0.794 81 G HN 0.013 nan 8.290 nan 0.000 0.535 82 R N -0.244 120.310 120.500 0.090 0.000 2.514 82 R HA 0.548 4.872 4.340 -0.028 0.000 0.301 82 R C -1.338 175.175 176.300 0.354 0.000 0.962 82 R CA -0.560 55.651 56.100 0.185 0.000 0.882 82 R CB 2.713 33.120 30.300 0.178 0.000 1.143 82 R HN -0.029 nan 8.270 nan 0.000 0.452 83 V N 3.051 123.129 119.914 0.273 0.000 2.483 83 V HA 0.346 4.449 4.120 -0.028 0.000 0.295 83 V C 0.259 176.350 176.094 -0.006 0.000 1.035 83 V CA -0.880 61.525 62.300 0.174 0.000 0.896 83 V CB 1.670 33.522 31.823 0.049 0.000 0.986 83 V HN 0.640 nan 8.190 nan 0.000 0.447 84 R N 2.928 123.146 120.500 -0.470 0.000 2.491 84 R HA 0.216 4.539 4.340 -0.028 0.000 0.283 84 R C 0.676 176.732 176.300 -0.407 0.000 1.072 84 R CA -0.172 55.386 56.100 -0.902 0.000 1.048 84 R CB 0.561 29.965 30.300 -1.493 0.000 0.983 84 R HN 0.651 nan 8.270 nan 0.000 0.450 85 K N 2.859 123.072 120.400 -0.311 0.000 2.005 85 K HA 0.059 4.362 4.320 -0.028 0.000 0.209 85 K C 0.850 177.345 176.600 -0.174 0.000 1.033 85 K CA 1.860 58.043 56.287 -0.174 0.000 1.012 85 K CB -0.223 32.208 32.500 -0.114 0.000 1.106 85 K HN 0.714 nan 8.250 nan 0.000 0.452 86 A N -0.508 122.226 122.820 -0.144 0.000 2.068 86 A HA 0.210 4.514 4.320 -0.028 0.000 0.206 86 A C 1.301 178.808 177.584 -0.129 0.000 1.822 86 A CA 0.307 52.271 52.037 -0.120 0.000 0.899 86 A CB -0.123 18.831 19.000 -0.077 0.000 1.251 86 A HN 0.365 nan 8.150 nan 0.000 0.599 87 E N -0.284 119.856 120.200 -0.099 0.000 2.501 87 E HA 0.181 4.515 4.350 -0.028 0.000 0.201 87 E C 0.229 176.784 176.600 -0.075 0.000 1.016 87 E CA -0.050 56.303 56.400 -0.078 0.000 0.920 87 E CB 0.482 30.158 29.700 -0.041 0.000 1.023 87 E HN 0.614 nan 8.360 nan 0.000 0.474 88 R N -1.769 118.665 120.500 -0.111 0.000 2.734 88 R HA 0.403 4.726 4.340 -0.028 0.000 0.271 88 R C -1.395 174.832 176.300 -0.123 0.000 1.021 88 R CA -0.950 55.119 56.100 -0.053 0.000 0.893 88 R CB 0.300 30.614 30.300 0.024 0.000 1.244 88 R HN -0.127 nan 8.270 nan 0.000 0.464 89 W N 0.994 122.292 121.300 -0.002 0.000 2.287 89 W HA 0.463 5.104 4.660 -0.032 0.000 0.313 89 W C 1.014 177.531 176.519 -0.003 0.000 1.267 89 W CA 0.446 57.789 57.345 -0.003 0.000 1.201 89 W CB 1.451 30.910 29.460 -0.002 0.000 1.196 89 W HN 0.835 nan 8.180 nan 0.000 0.536 90 G N 4.175 113.093 108.800 0.196 0.000 2.651 90 G HA2 0.364 4.307 3.960 -0.028 0.000 0.260 90 G HA3 0.364 4.307 3.960 -0.028 0.000 0.260 90 G C -2.242 172.740 174.900 0.137 0.000 1.216 90 G CA -1.057 44.114 45.100 0.119 0.000 0.913 90 G HN 0.255 nan 8.290 nan 0.000 0.535 91 P HA 0.174 nan 4.420 nan 0.000 0.274 91 P C -0.238 177.101 177.300 0.065 0.000 1.246 91 P CA -0.675 62.465 63.100 0.068 0.000 0.795 91 P CB 0.908 32.637 31.700 0.048 0.000 1.006 92 R N 0.417 120.950 120.500 0.053 0.000 2.502 92 R HA 0.085 4.408 4.340 -0.028 0.000 0.292 92 R C 0.894 177.222 176.300 0.047 0.000 0.998 92 R CA 0.797 56.926 56.100 0.049 0.000 1.056 92 R CB -0.124 30.201 30.300 0.042 0.000 0.939 92 R HN 0.566 nan 8.270 nan 0.000 0.411 93 T N 1.425 116.001 114.554 0.038 0.000 3.010 93 T HA 0.119 4.452 4.350 -0.028 0.000 0.257 93 T C 0.238 174.953 174.700 0.025 0.000 1.020 93 T CA -0.438 61.672 62.100 0.018 0.000 0.938 93 T CB 0.285 69.143 68.868 -0.015 0.000 1.049 93 T HN 0.323 nan 8.240 nan 0.000 0.522 94 L N 2.488 123.731 121.223 0.033 0.000 2.295 94 L HA 0.629 4.952 4.340 -0.028 0.000 0.285 94 L C -1.686 175.218 176.870 0.056 0.000 1.035 94 L CA -0.378 54.481 54.840 0.031 0.000 0.806 94 L CB 1.275 43.342 42.059 0.012 0.000 1.214 94 L HN 0.008 nan 8.230 nan 0.000 0.426 95 D N 6.474 126.916 120.400 0.070 0.000 2.492 95 D HA 0.403 5.027 4.640 -0.028 0.000 0.248 95 D C -0.876 175.468 176.300 0.074 0.000 1.101 95 D CA 0.015 54.065 54.000 0.082 0.000 0.840 95 D CB 2.113 42.975 40.800 0.104 0.000 1.209 95 D HN 0.435 nan 8.370 nan 0.000 0.524 96 L N 2.256 123.525 121.223 0.076 0.000 2.305 96 L HA 0.409 4.733 4.340 -0.028 0.000 0.284 96 L C -0.121 176.811 176.870 0.103 0.000 1.013 96 L CA -0.611 54.276 54.840 0.078 0.000 0.819 96 L CB 1.666 43.766 42.059 0.069 0.000 1.227 96 L HN 0.111 nan 8.230 nan 0.000 0.417 97 D N 4.166 124.632 120.400 0.111 0.000 2.498 97 D HA 0.441 5.064 4.640 -0.028 0.000 0.247 97 D C -0.320 176.073 176.300 0.155 0.000 1.070 97 D CA -0.416 53.678 54.000 0.157 0.000 0.842 97 D CB 3.155 44.052 40.800 0.162 0.000 1.361 97 D HN 0.306 nan 8.370 nan 0.000 0.484 98 I N 2.888 123.570 120.570 0.185 0.000 2.363 98 I HA 0.075 4.228 4.170 -0.028 0.000 0.292 98 I C 1.746 177.998 176.117 0.224 0.000 1.075 98 I CA -0.016 61.399 61.300 0.191 0.000 1.333 98 I CB 0.793 38.905 38.000 0.186 0.000 1.415 98 I HN 0.285 nan 8.210 nan 0.000 0.502 99 M N 5.845 125.565 119.600 0.201 0.000 2.325 99 M HA 0.183 4.646 4.480 -0.028 0.000 0.265 99 M C 0.138 176.569 176.300 0.217 0.000 1.094 99 M CA 1.273 56.693 55.300 0.200 0.000 1.161 99 M CB 0.315 32.982 32.600 0.110 0.000 1.358 99 M HN 0.409 nan 8.290 nan 0.000 0.446 100 L N -1.438 119.921 121.223 0.226 0.000 2.424 100 L HA 0.466 4.790 4.340 -0.028 0.000 0.258 100 L C -1.539 175.494 176.870 0.272 0.000 0.995 100 L CA -0.646 54.326 54.840 0.221 0.000 0.821 100 L CB 2.853 45.001 42.059 0.147 0.000 1.383 100 L HN -0.082 nan 8.230 nan 0.000 0.410 101 F N 1.696 121.698 119.950 0.087 0.000 2.771 101 F HA 0.626 5.136 4.527 -0.029 0.000 0.365 101 F C 0.696 176.519 175.800 0.038 0.000 1.169 101 F CA 0.279 58.309 58.000 0.049 0.000 1.093 101 F CB 0.942 39.969 39.000 0.044 0.000 1.363 101 F HN 0.662 nan 8.300 nan 0.000 0.496 102 G N 4.849 113.506 108.800 -0.239 0.000 2.582 102 G HA2 -0.378 3.565 3.960 -0.028 0.000 0.288 102 G HA3 -0.378 3.565 3.960 -0.028 0.000 0.288 102 G C 0.413 175.330 174.900 0.028 0.000 1.247 102 G CA 0.413 45.444 45.100 -0.115 0.000 0.972 102 G HN 0.622 nan 8.290 nan 0.000 0.557 103 N N 2.295 121.025 118.700 0.050 0.000 2.295 103 N HA 0.162 4.885 4.740 -0.028 0.000 0.221 103 N C 0.276 175.849 175.510 0.105 0.000 1.129 103 N CA 0.442 53.534 53.050 0.069 0.000 0.836 103 N CB 0.407 38.923 38.487 0.050 0.000 1.040 103 N HN 0.661 nan 8.380 nan 0.000 0.494 104 E N 0.317 120.611 120.200 0.156 0.000 2.313 104 E HA 0.282 4.615 4.350 -0.028 0.000 0.272 104 E C -0.350 176.335 176.600 0.142 0.000 1.038 104 E CA -0.414 56.083 56.400 0.162 0.000 0.863 104 E CB 2.105 31.951 29.700 0.245 0.000 1.060 104 E HN -0.177 nan 8.360 nan 0.000 0.402 105 V N 4.531 124.506 119.914 0.101 0.000 2.370 105 V HA 0.357 4.460 4.120 -0.028 0.000 0.283 105 V C -0.088 176.039 176.094 0.055 0.000 1.023 105 V CA -0.402 61.948 62.300 0.084 0.000 0.857 105 V CB 0.663 32.527 31.823 0.068 0.000 0.985 105 V HN 0.492 nan 8.190 nan 0.000 0.443 106 I N 4.699 125.298 120.570 0.047 0.000 2.498 106 I HA 0.500 4.653 4.170 -0.028 0.000 0.290 106 I C -0.581 175.542 176.117 0.010 0.000 1.032 106 I CA -0.475 60.832 61.300 0.012 0.000 1.073 106 I CB 1.991 39.979 38.000 -0.021 0.000 1.251 106 I HN 0.589 nan 8.210 nan 0.000 0.426 107 N N 3.796 122.495 118.700 -0.003 0.000 2.675 107 N HA 0.334 5.057 4.740 -0.028 0.000 0.254 107 N C -0.772 174.727 175.510 -0.019 0.000 1.224 107 N CA -0.524 52.522 53.050 -0.007 0.000 0.777 107 N CB 1.628 40.114 38.487 -0.002 0.000 1.256 107 N HN 0.714 nan 8.380 nan 0.000 0.531 108 T N -2.488 112.050 114.554 -0.027 0.000 2.858 108 T HA 0.386 4.719 4.350 -0.028 0.000 0.285 108 T C 0.891 175.569 174.700 -0.036 0.000 1.052 108 T CA -0.592 61.489 62.100 -0.031 0.000 1.009 108 T CB 1.388 70.234 68.868 -0.036 0.000 1.241 108 T HN 0.004 nan 8.240 nan 0.000 0.542 109 E N -0.191 119.987 120.200 -0.036 0.000 2.204 109 E HA -0.024 4.310 4.350 -0.028 0.000 0.195 109 E C 2.188 178.761 176.600 -0.044 0.000 0.990 109 E CA 1.159 57.535 56.400 -0.040 0.000 0.821 109 E CB -0.088 29.591 29.700 -0.035 0.000 0.750 109 E HN 0.476 nan 8.360 nan 0.000 0.477 110 R N -0.888 119.588 120.500 -0.041 0.000 2.175 110 R HA 0.207 4.530 4.340 -0.028 0.000 0.202 110 R C -0.208 176.071 176.300 -0.035 0.000 1.018 110 R CA 0.039 56.116 56.100 -0.038 0.000 1.029 110 R CB 0.442 30.720 30.300 -0.037 0.000 0.959 110 R HN 0.022 nan 8.270 nan 0.000 0.480 111 L N 0.704 121.906 121.223 -0.036 0.000 2.381 111 L HA 0.357 4.680 4.340 -0.028 0.000 0.274 111 L C -1.119 175.740 176.870 -0.018 0.000 0.988 111 L CA -0.075 54.750 54.840 -0.024 0.000 0.824 111 L CB 2.273 44.308 42.059 -0.040 0.000 1.263 111 L HN -0.163 nan 8.230 nan 0.000 0.410 112 T N 4.093 118.646 114.554 -0.001 0.000 2.864 112 T HA 0.652 4.985 4.350 -0.028 0.000 0.310 112 T C -0.809 173.930 174.700 0.065 0.000 1.040 112 T CA -0.327 61.783 62.100 0.016 0.000 0.977 112 T CB 0.975 69.841 68.868 -0.003 0.000 0.976 112 T HN 0.245 nan 8.240 nan 0.000 0.459 113 V N 6.338 126.298 119.914 0.077 0.000 2.531 113 V HA 0.421 4.524 4.120 -0.028 0.000 0.301 113 V C -2.353 173.822 176.094 0.136 0.000 1.034 113 V CA -2.439 59.938 62.300 0.128 0.000 0.865 113 V CB 1.893 33.795 31.823 0.132 0.000 0.995 113 V HN 0.593 nan 8.190 nan 0.000 0.424 114 P HA 0.009 nan 4.420 nan 0.000 0.267 114 P C -0.015 177.413 177.300 0.213 0.000 1.200 114 P CA 0.030 63.270 63.100 0.234 0.000 0.772 114 P CB 0.192 32.084 31.700 0.320 0.000 0.855 115 H N 3.179 122.337 119.070 0.147 0.000 3.173 115 H HA -0.165 4.374 4.556 -0.029 0.000 0.311 115 H C 0.840 176.227 175.328 0.098 0.000 0.972 115 H CA 0.562 56.692 56.048 0.136 0.000 1.384 115 H CB 0.391 30.209 29.762 0.094 0.000 1.349 115 H HN 0.527 nan 8.280 nan 0.000 0.582 116 Y N 3.309 123.326 120.300 -0.472 0.000 2.384 116 Y HA -0.101 4.430 4.550 -0.030 0.000 0.289 116 Y C 0.889 176.723 175.900 -0.111 0.000 1.152 116 Y CA 1.389 59.345 58.100 -0.240 0.000 1.258 116 Y CB 0.064 38.369 38.460 -0.259 0.000 0.979 116 Y HN 0.544 nan 8.280 nan 0.000 0.549 117 D N -0.473 119.482 120.400 -0.742 0.000 2.556 117 D HA 0.056 4.679 4.640 -0.028 0.000 0.237 117 D C 1.703 177.873 176.300 -0.216 0.000 1.296 117 D CA 0.377 54.047 54.000 -0.549 0.000 0.807 117 D CB -0.272 39.965 40.800 -0.937 0.000 1.084 117 D HN 0.462 nan 8.370 nan 0.000 0.510 118 M N -0.918 118.690 119.600 0.012 0.000 2.279 118 M HA 0.003 4.466 4.480 -0.028 0.000 0.264 118 M C 1.223 177.403 176.300 -0.200 0.000 1.062 118 M CA 1.122 56.339 55.300 -0.137 0.000 1.099 118 M CB -0.246 32.332 32.600 -0.037 0.000 1.394 118 M HN -0.187 nan 8.290 nan 0.000 0.426 119 K N 0.667 120.979 120.400 -0.147 0.000 2.439 119 K HA 0.029 4.332 4.320 -0.028 0.000 0.197 119 K C 0.834 177.408 176.600 -0.043 0.000 1.041 119 K CA 0.604 56.815 56.287 -0.126 0.000 0.970 119 K CB -0.241 32.153 32.500 -0.178 0.000 0.773 119 K HN 0.483 nan 8.250 nan 0.000 0.479 120 N N 0.980 119.607 118.700 -0.122 0.000 2.280 120 N HA 0.024 4.747 4.740 -0.028 0.000 0.192 120 N C -0.439 174.842 175.510 -0.382 0.000 1.109 120 N CA 0.280 53.297 53.050 -0.055 0.000 0.855 120 N CB 0.562 39.014 38.487 -0.059 0.000 0.974 120 N HN 0.070 nan 8.380 nan 0.000 0.482 121 R N -0.319 119.779 120.500 -0.670 0.000 2.358 121 R HA 0.307 4.630 4.340 -0.028 0.000 0.309 121 R C 1.210 176.856 176.300 -1.090 0.000 1.026 121 R CA -0.362 55.133 56.100 -1.009 0.000 0.909 121 R CB 1.062 30.552 30.300 -1.350 0.000 1.153 121 R HN -0.061 nan 8.270 nan 0.000 0.515 122 G N 2.578 110.699 108.800 -1.132 0.000 2.450 122 G HA2 -0.304 3.640 3.960 -0.028 0.000 0.220 122 G HA3 -0.304 3.640 3.960 -0.028 0.000 0.220 122 G C 1.095 175.883 174.900 -0.186 0.000 1.130 122 G CA 0.731 45.443 45.100 -0.646 0.000 0.760 122 G HN 0.670 nan 8.290 nan 0.000 0.557 123 F N -0.672 119.189 119.950 -0.149 0.000 2.451 123 F HA 0.322 4.842 4.527 -0.012 0.000 0.299 123 F C 2.295 178.050 175.800 -0.074 0.000 1.101 123 F CA 0.558 58.520 58.000 -0.063 0.000 1.436 123 F CB -0.216 38.751 39.000 -0.056 0.000 1.074 123 F HN 0.084 nan 8.300 nan 0.000 0.553 124 M N -0.058 119.282 119.600 -0.435 0.000 2.552 124 M HA 0.129 4.592 4.480 -0.028 0.000 0.264 124 M C 2.033 178.225 176.300 -0.180 0.000 1.159 124 M CA 0.812 55.950 55.300 -0.271 0.000 1.176 124 M CB -0.126 32.209 32.600 -0.442 0.000 1.327 124 M HN 0.214 nan 8.290 nan 0.000 0.481 125 L N -1.628 119.435 121.223 -0.268 0.000 2.131 125 L HA -0.116 4.207 4.340 -0.028 0.000 0.206 125 L C 2.075 178.855 176.870 -0.149 0.000 1.087 125 L CA 1.333 56.037 54.840 -0.226 0.000 0.767 125 L CB -0.455 41.396 42.059 -0.347 0.000 0.917 125 L HN 0.413 nan 8.230 nan 0.000 0.441 126 W N 0.743 121.962 121.300 -0.135 0.000 2.379 126 W HA -0.088 4.554 4.660 -0.029 0.000 0.307 126 W C -0.293 176.154 176.519 -0.121 0.000 1.200 126 W CA 0.559 57.836 57.345 -0.113 0.000 1.297 126 W CB -1.429 27.891 29.460 -0.234 0.000 1.140 126 W HN 0.075 nan 8.180 nan 0.000 0.507 127 P HA -0.201 nan 4.420 nan 0.000 0.217 127 P C 1.661 179.062 177.300 0.170 0.000 1.150 127 P CA 1.264 64.449 63.100 0.142 0.000 0.832 127 P CB -0.224 31.605 31.700 0.214 0.000 0.787 128 L N -1.409 119.866 121.223 0.087 0.000 2.046 128 L HA -0.100 4.223 4.340 -0.028 0.000 0.208 128 L C 2.173 179.062 176.870 0.031 0.000 1.077 128 L CA 1.715 56.557 54.840 0.004 0.000 0.747 128 L CB -1.480 40.514 42.059 -0.108 0.000 0.896 128 L HN -0.138 nan 8.230 nan 0.000 0.432 129 F N 0.627 120.541 119.950 -0.059 0.000 2.216 129 F HA -0.197 4.312 4.527 -0.029 0.000 0.300 129 F C 2.462 178.296 175.800 0.057 0.000 1.085 129 F CA 1.856 59.832 58.000 -0.040 0.000 1.326 129 F CB -0.298 38.656 39.000 -0.077 0.000 1.027 129 F HN 0.394 nan 8.300 nan 0.000 0.497 130 E N 0.717 121.000 120.200 0.138 0.000 2.077 130 E HA -0.235 4.098 4.350 -0.028 0.000 0.193 130 E C 2.079 178.670 176.600 -0.016 0.000 0.989 130 E CA 2.064 58.507 56.400 0.073 0.000 0.800 130 E CB -0.397 29.452 29.700 0.248 0.000 0.746 130 E HN 0.654 nan 8.360 nan 0.000 0.452 131 I N -3.237 117.348 120.570 0.026 0.000 3.860 131 I HA 0.351 4.504 4.170 -0.028 0.000 0.319 131 I C 0.715 176.830 176.117 -0.002 0.000 1.279 131 I CA 0.201 61.523 61.300 0.037 0.000 1.220 131 I CB 0.836 38.908 38.000 0.120 0.000 1.027 131 I HN 0.031 nan 8.210 nan 0.000 0.428 132 A N 2.227 124.988 122.820 -0.097 0.000 3.453 132 A HA 0.495 4.798 4.320 -0.028 0.000 0.262 132 A C -1.990 175.483 177.584 -0.185 0.000 1.026 132 A CA -0.684 51.270 52.037 -0.138 0.000 0.938 132 A CB -0.165 18.672 19.000 -0.273 0.000 1.246 132 A HN 0.081 nan 8.150 nan 0.000 0.546 133 P HA -0.122 nan 4.420 nan 0.000 0.222 133 P C 0.494 177.749 177.300 -0.074 0.000 1.147 133 P CA 1.255 64.102 63.100 -0.421 0.000 0.790 133 P CB 0.384 31.711 31.700 -0.622 0.000 0.780 134 E N -0.473 119.685 120.200 -0.069 0.000 2.444 134 E HA 0.122 4.455 4.350 -0.028 0.000 0.191 134 E C 0.744 177.327 176.600 -0.028 0.000 1.041 134 E CA -0.638 55.751 56.400 -0.018 0.000 0.883 134 E CB -0.355 29.331 29.700 -0.022 0.000 1.024 134 E HN 0.324 nan 8.360 nan 0.000 0.470 135 L N 1.500 122.680 121.223 -0.071 0.000 2.490 135 L HA -0.004 4.319 4.340 -0.028 0.000 0.274 135 L C -0.429 176.376 176.870 -0.108 0.000 1.201 135 L CA 0.027 54.776 54.840 -0.152 0.000 0.869 135 L CB 0.553 42.419 42.059 -0.322 0.000 1.123 135 L HN -0.235 nan 8.230 nan 0.000 0.484 136 V N 5.043 124.893 119.914 -0.107 0.000 2.604 136 V HA 0.386 4.489 4.120 -0.028 0.000 0.305 136 V C -0.169 175.901 176.094 -0.041 0.000 1.043 136 V CA -0.620 61.676 62.300 -0.006 0.000 0.888 136 V CB 1.558 33.398 31.823 0.029 0.000 0.995 136 V HN 0.483 nan 8.190 nan 0.000 0.429 137 F N 4.026 123.971 119.950 -0.008 0.000 2.378 137 F HA 0.382 4.892 4.527 -0.029 0.000 0.319 137 F C -1.121 174.688 175.800 0.016 0.000 1.155 137 F CA -1.733 56.269 58.000 0.003 0.000 1.157 137 F CB 0.500 39.498 39.000 -0.003 0.000 1.252 137 F HN 0.341 nan 8.300 nan 0.000 0.550 138 P HA -0.176 nan 4.420 nan 0.000 0.219 138 P C 0.638 178.008 177.300 0.117 0.000 1.146 138 P CA 1.477 64.660 63.100 0.137 0.000 0.808 138 P CB -0.036 31.744 31.700 0.133 0.000 0.779 139 D N -2.103 118.374 120.400 0.129 0.000 2.349 139 D HA 0.071 4.694 4.640 -0.028 0.000 0.224 139 D C 1.453 177.790 176.300 0.062 0.000 1.029 139 D CA 0.711 54.753 54.000 0.069 0.000 0.879 139 D CB -0.837 39.982 40.800 0.031 0.000 0.906 139 D HN 0.243 nan 8.370 nan 0.000 0.528 140 G N -0.204 108.653 108.800 0.094 0.000 2.194 140 G HA2 -0.266 3.677 3.960 -0.028 0.000 0.236 140 G HA3 -0.266 3.677 3.960 -0.028 0.000 0.236 140 G C 0.042 174.988 174.900 0.077 0.000 0.987 140 G CA -0.052 45.090 45.100 0.072 0.000 0.635 140 G HN 0.429 nan 8.290 nan 0.000 0.520 141 E N 0.517 120.769 120.200 0.087 0.000 2.398 141 E HA 0.462 4.795 4.350 -0.028 0.000 0.263 141 E C 0.534 177.257 176.600 0.205 0.000 1.046 141 E CA 0.198 56.637 56.400 0.066 0.000 0.908 141 E CB 0.507 30.153 29.700 -0.089 0.000 0.963 141 E HN 0.373 nan 8.360 nan 0.000 0.431 142 M N 2.747 122.430 119.600 0.139 0.000 2.300 142 M HA 0.068 4.531 4.480 -0.028 0.000 0.348 142 M C 0.926 177.341 176.300 0.192 0.000 1.151 142 M CA -0.545 54.849 55.300 0.157 0.000 1.046 142 M CB 1.539 34.183 32.600 0.073 0.000 1.647 142 M HN 0.498 nan 8.290 nan 0.000 0.451 143 L N 3.532 124.899 121.223 0.240 0.000 2.013 143 L HA -0.197 4.126 4.340 -0.028 0.000 0.212 143 L C 2.401 179.281 176.870 0.017 0.000 1.073 143 L CA 2.163 57.133 54.840 0.217 0.000 0.753 143 L CB -0.713 41.416 42.059 0.117 0.000 0.890 143 L HN 0.780 nan 8.230 nan 0.000 0.432 144 R N -0.909 119.615 120.500 0.040 0.000 2.103 144 R HA -0.264 4.059 4.340 -0.028 0.000 0.242 144 R C 2.326 178.553 176.300 -0.121 0.000 1.142 144 R CA 2.012 58.059 56.100 -0.089 0.000 0.960 144 R CB -0.309 30.047 30.300 0.092 0.000 0.858 144 R HN 0.524 nan 8.270 nan 0.000 0.439 145 Q N 0.847 120.621 119.800 -0.044 0.000 2.050 145 Q HA -0.095 4.229 4.340 -0.028 0.000 0.202 145 Q C 2.041 178.013 176.000 -0.047 0.000 0.980 145 Q CA 1.909 57.695 55.803 -0.028 0.000 0.840 145 Q CB -0.234 28.493 28.738 -0.017 0.000 0.898 145 Q HN 0.498 nan 8.270 nan 0.000 0.424 146 I N -0.179 120.344 120.570 -0.079 0.000 2.163 146 I HA -0.308 3.845 4.170 -0.028 0.000 0.243 146 I C 2.093 178.106 176.117 -0.173 0.000 1.085 146 I CA 1.130 62.360 61.300 -0.117 0.000 1.347 146 I CB -0.368 37.570 38.000 -0.103 0.000 1.044 146 I HN 0.218 nan 8.210 nan 0.000 0.408 147 L N -0.264 120.807 121.223 -0.252 0.000 2.093 147 L HA -0.236 4.087 4.340 -0.028 0.000 0.208 147 L C 2.706 179.418 176.870 -0.263 0.000 1.085 147 L CA 1.345 55.962 54.840 -0.370 0.000 0.755 147 L CB -0.769 40.809 42.059 -0.802 0.000 0.904 147 L HN 0.315 nan 8.230 nan 0.000 0.435 148 H N -0.433 118.473 119.070 -0.273 0.000 2.353 148 H HA -0.146 4.393 4.556 -0.028 0.000 0.300 148 H C 2.190 177.412 175.328 -0.176 0.000 1.090 148 H CA 2.139 58.078 56.048 -0.181 0.000 1.327 148 H CB 0.041 29.724 29.762 -0.133 0.000 1.383 148 H HN 0.074 nan 8.280 nan 0.000 0.508 149 T N 0.730 115.179 114.554 -0.176 0.000 2.737 149 T HA -0.052 4.282 4.350 -0.028 0.000 0.265 149 T C 1.888 176.396 174.700 -0.320 0.000 1.038 149 T CA 1.151 63.115 62.100 -0.227 0.000 1.144 149 T CB 0.056 68.840 68.868 -0.141 0.000 0.866 149 T HN 0.290 nan 8.240 nan 0.000 0.434 150 R N 0.776 121.015 120.500 -0.436 0.000 2.246 150 R HA 0.373 4.697 4.340 -0.028 0.000 0.199 150 R C 1.460 177.386 176.300 -0.624 0.000 0.984 150 R CA 0.627 56.325 56.100 -0.671 0.000 1.015 150 R CB -0.649 28.856 30.300 -1.325 0.000 0.930 150 R HN 0.386 nan 8.270 nan 0.000 0.475 151 A N 1.491 124.055 122.820 -0.427 0.000 2.745 151 A HA -0.215 4.088 4.320 -0.028 0.000 0.296 151 A C -0.257 177.280 177.584 -0.078 0.000 1.500 151 A CA 0.345 52.261 52.037 -0.201 0.000 0.766 151 A CB -2.542 16.360 19.000 -0.164 0.000 1.030 151 A HN 0.208 nan 8.150 nan 0.000 0.489 152 F N 1.220 121.203 119.950 0.054 0.000 2.608 152 F HA 0.194 4.706 4.527 -0.025 0.000 0.380 152 F C 1.147 177.147 175.800 0.333 0.000 1.083 152 F CA 0.266 58.366 58.000 0.167 0.000 1.266 152 F CB 0.229 39.317 39.000 0.148 0.000 1.076 152 F HN 0.365 nan 8.300 nan 0.000 0.574 153 D N 2.919 123.557 120.400 0.397 0.000 2.478 153 D HA -0.014 4.609 4.640 -0.028 0.000 0.234 153 D C 0.252 176.610 176.300 0.096 0.000 1.154 153 D CA 0.294 54.422 54.000 0.213 0.000 0.874 153 D CB 0.513 41.389 40.800 0.126 0.000 1.198 153 D HN 0.404 nan 8.370 nan 0.000 0.455 154 K N 0.936 121.194 120.400 -0.237 0.000 2.202 154 K HA 0.344 4.647 4.320 -0.028 0.000 0.264 154 K C -0.246 176.107 176.600 -0.412 0.000 1.010 154 K CA -0.454 55.347 56.287 -0.809 0.000 0.940 154 K CB 0.598 32.617 32.500 -0.801 0.000 0.983 154 K HN 0.257 nan 8.250 nan 0.000 0.475 155 L N 1.787 122.759 121.223 -0.419 0.000 2.344 155 L HA 0.392 4.716 4.340 -0.028 0.000 0.272 155 L C 0.017 176.933 176.870 0.076 0.000 1.035 155 L CA -1.279 53.516 54.840 -0.076 0.000 0.807 155 L CB 0.841 42.908 42.059 0.013 0.000 1.237 155 L HN 0.464 nan 8.230 nan 0.000 0.442 156 N N 1.008 119.776 118.700 0.114 0.000 2.530 156 N HA 0.222 4.946 4.740 -0.028 0.000 0.277 156 N C -0.464 175.172 175.510 0.210 0.000 1.168 156 N CA -0.400 52.719 53.050 0.114 0.000 0.979 156 N CB 0.776 39.284 38.487 0.035 0.000 1.141 156 N HN 0.482 nan 8.380 nan 0.000 0.459 157 K N 0.452 120.919 120.400 0.110 0.000 2.355 157 K HA 0.023 4.326 4.320 -0.028 0.000 0.270 157 K C 0.645 177.308 176.600 0.105 0.000 1.003 157 K CA -0.312 55.985 56.287 0.018 0.000 0.957 157 K CB 1.007 33.460 32.500 -0.078 0.000 0.939 157 K HN 0.469 nan 8.250 nan 0.000 0.482 158 W N 0.000 121.304 121.300 0.007 0.000 2.388 158 W HA 0.000 4.628 4.660 -0.054 0.000 0.303 158 W CA 0.000 57.379 57.345 0.056 0.000 1.226 158 W CB 0.000 29.537 29.460 0.128 0.000 1.126 158 W HN 0.000 nan 8.180 nan 0.000 0.535