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 1y1v_1_E DATA FIRST_RESID 2 DATA SEQUENCE DQENERNISR LWRAFRTVKE MVKDRGYFIT QEEVELPLED FKAKYCDSMG DATA SEQUENCE RPQRKMMSFQ ANPTEESISK FPDMGSLWVE FCDEPSVGVK TMKTFVIHIQ DATA SEQUENCE EKNFQTGIFV YQNNITPSAM KLVPSIPPAT IETFNEAALV VNITHHELVP DATA SEQUENCE KHIRLSSDEK RELLKRYRLK ESQLPRIQRA DPVALYLGLK RGEVVKIIRK DATA SEQUENCE SETSGRYASY RICM 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.299 176.300 -0.001 0.000 2.045 2 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 2 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 3 Q N 0.749 120.550 119.800 0.001 0.000 0.603 3 Q HA -0.223 4.117 4.340 0.000 0.000 0.339 3 Q C -1.043 174.961 176.000 0.007 0.000 1.076 3 Q CA 1.019 56.823 55.803 0.003 0.000 0.347 3 Q CB -1.049 27.690 28.738 0.001 0.000 5.454 3 Q HN 0.009 nan 8.270 nan 0.000 0.353 4 E N 0.793 120.999 120.200 0.009 0.000 2.364 4 E HA 0.169 4.519 4.350 0.000 0.000 0.270 4 E C -0.034 176.575 176.600 0.015 0.000 1.398 4 E CA 0.119 56.527 56.400 0.013 0.000 1.721 4 E CB -0.120 29.588 29.700 0.013 0.000 1.525 4 E HN 0.490 nan 8.360 nan 0.000 0.446 5 N N 0.511 119.219 118.700 0.013 0.000 2.211 5 N HA -0.076 4.664 4.740 0.000 0.000 0.216 5 N C 1.343 176.864 175.510 0.018 0.000 1.240 5 N CA 0.203 53.262 53.050 0.014 0.000 0.895 5 N CB 0.707 39.197 38.487 0.005 0.000 1.102 5 N HN 0.011 nan 8.380 nan 0.000 0.498 6 E N 1.953 122.163 120.200 0.016 0.000 2.110 6 E HA -0.153 4.197 4.350 0.000 0.000 0.193 6 E C 2.058 178.684 176.600 0.042 0.000 0.988 6 E CA 1.599 58.010 56.400 0.019 0.000 0.804 6 E CB 0.007 29.716 29.700 0.014 0.000 0.745 6 E HN 0.522 nan 8.360 nan 0.000 0.458 7 R N -0.153 120.375 120.500 0.045 0.000 2.057 7 R HA 0.054 4.394 4.340 0.000 0.000 0.224 7 R C 2.215 178.558 176.300 0.071 0.000 1.136 7 R CA 1.173 57.310 56.100 0.062 0.000 0.968 7 R CB -0.913 29.416 30.300 0.048 0.000 0.863 7 R HN 0.024 nan 8.270 nan 0.000 0.433 8 N N 1.029 119.762 118.700 0.054 0.000 2.396 8 N HA -0.172 4.568 4.740 0.000 0.000 0.191 8 N C 1.364 176.920 175.510 0.077 0.000 1.015 8 N CA 1.345 54.429 53.050 0.055 0.000 0.893 8 N CB 0.031 38.542 38.487 0.040 0.000 0.956 8 N HN 0.467 nan 8.380 nan 0.000 0.445 9 I N -1.102 119.523 120.570 0.092 0.000 2.685 9 I HA -0.115 4.055 4.170 0.000 0.000 0.251 9 I C 2.272 178.525 176.117 0.226 0.000 1.102 9 I CA 0.143 61.524 61.300 0.135 0.000 1.442 9 I CB -0.450 37.603 38.000 0.089 0.000 1.194 9 I HN 0.003 nan 8.210 nan 0.000 0.448 10 S N 1.055 116.882 115.700 0.212 0.000 2.389 10 S HA -0.270 4.200 4.470 0.000 0.000 0.231 10 S C 2.156 176.926 174.600 0.285 0.000 1.052 10 S CA 1.836 60.224 58.200 0.314 0.000 1.053 10 S CB -0.194 63.143 63.200 0.228 0.000 0.886 10 S HN 0.286 nan 8.310 nan 0.000 0.456 11 R N -0.059 120.535 120.500 0.158 0.000 2.061 11 R HA -0.000 4.340 4.340 0.000 0.000 0.230 11 R C 2.353 178.707 176.300 0.089 0.000 1.140 11 R CA 1.479 57.627 56.100 0.080 0.000 0.940 11 R CB -0.789 29.542 30.300 0.052 0.000 0.839 11 R HN 0.408 nan 8.270 nan 0.000 0.429 12 L N 0.765 122.068 121.223 0.134 0.000 2.270 12 L HA -0.199 4.141 4.340 0.000 0.000 0.217 12 L C 1.827 178.801 176.870 0.174 0.000 1.107 12 L CA 1.570 56.501 54.840 0.152 0.000 0.772 12 L CB -0.492 41.665 42.059 0.165 0.000 0.902 12 L HN 0.309 nan 8.230 nan 0.000 0.439 13 W N 0.751 122.036 121.300 -0.026 0.000 2.418 13 W HA -0.111 4.549 4.660 0.000 0.000 0.319 13 W C 2.621 179.025 176.519 -0.191 0.000 1.183 13 W CA 1.757 58.936 57.345 -0.277 0.000 1.327 13 W CB -0.672 28.661 29.460 -0.211 0.000 1.163 13 W HN 0.017 nan 8.180 nan 0.000 0.479 14 R N 0.492 120.677 120.500 -0.524 0.000 2.097 14 R HA -0.206 4.134 4.340 0.000 0.000 0.236 14 R C 2.401 178.486 176.300 -0.359 0.000 1.135 14 R CA 2.192 57.878 56.100 -0.691 0.000 0.934 14 R CB -1.478 28.536 30.300 -0.477 0.000 0.846 14 R HN 0.296 nan 8.270 nan 0.000 0.431 15 A N 0.977 123.697 122.820 -0.167 0.000 2.009 15 A HA -0.252 4.068 4.320 0.000 0.000 0.222 15 A C 1.908 179.474 177.584 -0.031 0.000 1.175 15 A CA 1.601 53.593 52.037 -0.075 0.000 0.651 15 A CB -0.666 18.339 19.000 0.007 0.000 0.815 15 A HN 0.389 nan 8.150 nan 0.000 0.459 16 F N 0.083 119.918 119.950 -0.192 0.000 2.025 16 F HA -0.060 4.467 4.527 0.000 0.000 0.291 16 F C 2.282 177.941 175.800 -0.235 0.000 1.150 16 F CA 1.746 59.631 58.000 -0.191 0.000 1.166 16 F CB -0.803 37.973 39.000 -0.373 0.000 0.995 16 F HN 0.254 nan 8.300 nan 0.000 0.474 17 R N -0.076 120.186 120.500 -0.397 0.000 2.227 17 R HA -0.302 4.038 4.340 0.000 0.000 0.246 17 R C 2.115 178.180 176.300 -0.392 0.000 1.119 17 R CA 3.107 58.949 56.100 -0.431 0.000 0.930 17 R CB -1.254 28.792 30.300 -0.424 0.000 0.912 17 R HN 0.408 nan 8.270 nan 0.000 0.435 18 T N 0.274 114.639 114.554 -0.315 0.000 2.620 18 T HA -0.198 4.152 4.350 0.000 0.000 0.267 18 T C 1.791 176.367 174.700 -0.208 0.000 1.044 18 T CA 2.097 64.071 62.100 -0.209 0.000 1.161 18 T CB -0.322 68.449 68.868 -0.161 0.000 0.862 18 T HN 0.201 nan 8.240 nan 0.000 0.438 19 V N 1.433 121.175 119.914 -0.287 0.000 2.568 19 V HA -0.167 3.953 4.120 0.000 0.000 0.253 19 V C 2.503 178.430 176.094 -0.279 0.000 1.072 19 V CA 1.392 63.508 62.300 -0.307 0.000 1.084 19 V CB -0.508 31.131 31.823 -0.307 0.000 0.676 19 V HN 0.388 nan 8.190 nan 0.000 0.469 20 K N 0.363 120.549 120.400 -0.356 0.000 1.973 20 K HA -0.130 4.190 4.320 0.000 0.000 0.210 20 K C 2.082 178.588 176.600 -0.158 0.000 1.045 20 K CA 1.477 57.619 56.287 -0.242 0.000 0.937 20 K CB -0.499 31.811 32.500 -0.316 0.000 0.721 20 K HN 0.558 nan 8.250 nan 0.000 0.438 21 E N 1.025 121.142 120.200 -0.139 0.000 2.055 21 E HA -0.281 4.069 4.350 0.000 0.000 0.209 21 E C 2.050 178.608 176.600 -0.070 0.000 1.036 21 E CA 1.948 58.322 56.400 -0.044 0.000 0.849 21 E CB -0.289 29.433 29.700 0.037 0.000 0.767 21 E HN 0.241 nan 8.360 nan 0.000 0.461 22 M N 0.879 120.378 119.600 -0.168 0.000 2.163 22 M HA -0.232 4.248 4.480 0.000 0.000 0.258 22 M C 2.332 178.416 176.300 -0.359 0.000 1.071 22 M CA 1.849 56.821 55.300 -0.548 0.000 1.093 22 M CB -0.215 32.022 32.600 -0.605 0.000 1.285 22 M HN 0.038 nan 8.290 nan 0.000 0.420 23 V N 1.427 121.205 119.914 -0.227 0.000 2.688 23 V HA -0.291 3.829 4.120 0.000 0.000 0.256 23 V C 2.293 178.407 176.094 0.033 0.000 1.084 23 V CA 2.270 64.520 62.300 -0.084 0.000 1.103 23 V CB -1.353 30.384 31.823 -0.143 0.000 0.688 23 V HN 0.630 nan 8.190 nan 0.000 0.480 24 K N -0.229 120.147 120.400 -0.039 0.000 2.067 24 K HA -0.097 4.223 4.320 0.000 0.000 0.203 24 K C 1.693 178.270 176.600 -0.037 0.000 1.048 24 K CA 1.467 57.748 56.287 -0.010 0.000 0.954 24 K CB -0.381 32.099 32.500 -0.032 0.000 0.737 24 K HN 0.265 nan 8.250 nan 0.000 0.444 25 D N 1.327 121.694 120.400 -0.054 0.000 2.149 25 D HA -0.117 4.523 4.640 0.000 0.000 0.198 25 D C 1.902 178.137 176.300 -0.108 0.000 0.990 25 D CA 0.846 54.823 54.000 -0.039 0.000 0.839 25 D CB -0.109 40.721 40.800 0.050 0.000 0.948 25 D HN 0.236 nan 8.370 nan 0.000 0.460 26 R N -0.108 120.296 120.500 -0.159 0.000 2.316 26 R HA -0.093 4.247 4.340 0.000 0.000 0.232 26 R C 1.143 177.217 176.300 -0.378 0.000 1.137 26 R CA 0.959 56.938 56.100 -0.201 0.000 1.012 26 R CB -0.213 30.051 30.300 -0.060 0.000 0.859 26 R HN 0.262 nan 8.270 nan 0.000 0.474 27 G N -0.610 108.002 108.800 -0.314 0.000 2.167 27 G HA2 -0.247 3.713 3.960 0.000 0.000 0.194 27 G HA3 -0.247 3.713 3.960 0.000 0.000 0.194 27 G C -0.367 174.242 174.900 -0.485 0.000 1.027 27 G CA -0.395 44.470 45.100 -0.392 0.000 0.717 27 G HN 0.299 nan 8.290 nan 0.000 0.501 28 Y N -1.597 118.648 120.300 -0.091 0.000 2.654 28 Y HA 0.733 5.283 4.550 0.000 0.000 0.327 28 Y C 0.301 176.227 175.900 0.044 0.000 1.122 28 Y CA -1.550 56.518 58.100 -0.053 0.000 1.227 28 Y CB 0.931 39.323 38.460 -0.112 0.000 1.370 28 Y HN 0.104 nan 8.280 nan 0.000 0.528 29 F N 3.014 123.021 119.950 0.096 0.000 2.421 29 F HA 0.589 5.116 4.527 0.000 0.000 0.358 29 F C -0.829 174.975 175.800 0.006 0.000 1.115 29 F CA -0.926 57.089 58.000 0.025 0.000 1.160 29 F CB -0.403 38.604 39.000 0.011 0.000 1.123 29 F HN 0.143 nan 8.300 nan 0.000 0.508 30 I N 3.841 124.139 120.570 -0.453 0.000 2.908 30 I HA 0.217 4.387 4.170 0.000 0.000 0.300 30 I C -0.658 175.205 176.117 -0.422 0.000 1.385 30 I CA -0.873 60.167 61.300 -0.434 0.000 1.004 30 I CB 2.857 40.752 38.000 -0.175 0.000 1.309 30 I HN 0.518 nan 8.210 nan 0.000 0.449 31 T N -0.089 114.266 114.554 -0.332 0.000 2.943 31 T HA 0.291 4.641 4.350 0.000 0.000 0.284 31 T C 0.389 175.030 174.700 -0.099 0.000 1.015 31 T CA -0.458 61.520 62.100 -0.203 0.000 1.042 31 T CB 2.131 70.901 68.868 -0.163 0.000 1.055 31 T HN 0.585 nan 8.240 nan 0.000 0.500 32 Q N 0.424 120.191 119.800 -0.056 0.000 2.167 32 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 32 Q C 1.941 177.936 176.000 -0.009 0.000 0.970 32 Q CA 1.812 57.601 55.803 -0.024 0.000 0.855 32 Q CB -0.293 28.441 28.738 -0.007 0.000 0.911 32 Q HN 0.901 nan 8.270 nan 0.000 0.438 33 E N -0.119 120.077 120.200 -0.008 0.000 2.028 33 E HA -0.194 4.156 4.350 0.000 0.000 0.190 33 E C 1.713 178.328 176.600 0.025 0.000 0.984 33 E CA 1.059 57.468 56.400 0.014 0.000 0.800 33 E CB -0.206 29.503 29.700 0.014 0.000 0.758 33 E HN 0.463 nan 8.360 nan 0.000 0.448 34 E N 0.667 120.870 120.200 0.005 0.000 2.393 34 E HA -0.188 4.162 4.350 0.000 0.000 0.201 34 E C 1.475 178.096 176.600 0.034 0.000 1.025 34 E CA 0.736 57.154 56.400 0.029 0.000 0.856 34 E CB 0.261 29.959 29.700 -0.005 0.000 0.771 34 E HN 0.063 nan 8.360 nan 0.000 0.526 35 V N 0.298 120.215 119.914 0.005 0.000 2.599 35 V HA -0.052 4.068 4.120 0.000 0.000 0.237 35 V C 1.392 177.506 176.094 0.032 0.000 1.081 35 V CA 0.889 63.179 62.300 -0.016 0.000 1.107 35 V CB -0.066 31.729 31.823 -0.047 0.000 0.808 35 V HN 0.151 nan 8.190 nan 0.000 0.486 36 E N 1.364 121.590 120.200 0.042 0.000 2.495 36 E HA -0.082 4.268 4.350 0.000 0.000 0.204 36 E C 0.497 177.175 176.600 0.130 0.000 1.163 36 E CA -0.161 56.285 56.400 0.075 0.000 0.922 36 E CB -0.242 29.490 29.700 0.054 0.000 0.918 36 E HN 0.313 nan 8.360 nan 0.000 0.537 37 L N 3.031 124.346 121.223 0.153 0.000 2.774 37 L HA 0.051 4.391 4.340 0.000 0.000 0.279 37 L C -1.993 175.012 176.870 0.224 0.000 1.137 37 L CA -1.335 53.608 54.840 0.172 0.000 1.021 37 L CB -0.284 41.890 42.059 0.192 0.000 1.366 37 L HN -0.150 nan 8.230 nan 0.000 0.471 38 P HA -0.163 nan 4.420 nan 0.000 0.270 38 P C 0.856 177.945 177.300 -0.351 0.000 1.216 38 P CA -0.220 62.904 63.100 0.039 0.000 0.788 38 P CB 0.752 32.457 31.700 0.009 0.000 0.883 39 L N 1.103 121.813 121.223 -0.855 0.000 1.976 39 L HA -0.171 4.169 4.340 0.000 0.000 0.209 39 L C 2.434 179.036 176.870 -0.446 0.000 1.071 39 L CA 1.984 56.117 54.840 -1.177 0.000 0.746 39 L CB -1.411 40.019 42.059 -1.049 0.000 0.890 39 L HN 0.335 nan 8.230 nan 0.000 0.432 40 E N 0.349 120.382 120.200 -0.278 0.000 2.103 40 E HA -0.324 4.026 4.350 0.000 0.000 0.229 40 E C 1.945 178.473 176.600 -0.121 0.000 1.061 40 E CA 2.210 58.516 56.400 -0.157 0.000 0.916 40 E CB -0.711 28.927 29.700 -0.103 0.000 0.806 40 E HN 0.602 nan 8.360 nan 0.000 0.489 41 D N -0.462 119.889 120.400 -0.081 0.000 2.239 41 D HA -0.188 4.452 4.640 0.000 0.000 0.202 41 D C 1.815 178.117 176.300 0.003 0.000 0.993 41 D CA 0.733 54.712 54.000 -0.034 0.000 0.874 41 D CB -0.357 40.444 40.800 0.001 0.000 0.922 41 D HN 0.137 nan 8.370 nan 0.000 0.464 42 F N 2.340 122.163 119.950 -0.211 0.000 2.031 42 F HA -0.171 4.356 4.527 0.000 0.000 0.295 42 F C 2.100 177.818 175.800 -0.137 0.000 1.133 42 F CA 1.323 59.204 58.000 -0.199 0.000 1.188 42 F CB -0.400 38.337 39.000 -0.437 0.000 0.974 42 F HN -0.232 nan 8.300 nan 0.000 0.473 43 K N 0.619 120.789 120.400 -0.382 0.000 2.023 43 K HA -0.237 4.083 4.320 0.000 0.000 0.227 43 K C 1.319 177.707 176.600 -0.353 0.000 1.054 43 K CA 1.759 57.792 56.287 -0.424 0.000 0.977 43 K CB -1.238 31.119 32.500 -0.237 0.000 0.733 43 K HN 0.316 nan 8.250 nan 0.000 0.451 44 A N 1.366 124.050 122.820 -0.226 0.000 3.125 44 A HA -0.020 4.300 4.320 0.000 0.000 0.272 44 A C 0.901 178.361 177.584 -0.207 0.000 1.976 44 A CA 0.929 52.854 52.037 -0.186 0.000 1.502 44 A CB -0.631 18.291 19.000 -0.129 0.000 0.959 44 A HN 0.501 nan 8.150 nan 0.000 0.608 45 K N -1.260 118.964 120.400 -0.293 0.000 1.960 45 K HA 0.047 4.367 4.320 0.000 0.000 0.118 45 K C -0.496 175.691 176.600 -0.689 0.000 2.331 45 K CA 0.165 56.194 56.287 -0.429 0.000 1.182 45 K CB 0.158 32.466 32.500 -0.320 0.000 2.595 45 K HN 0.400 nan 8.250 nan 0.000 0.428 46 Y N 0.425 120.457 120.300 -0.446 0.000 2.706 46 Y HA 0.390 4.940 4.550 0.000 0.000 0.255 46 Y C -0.058 175.611 175.900 -0.385 0.000 1.163 46 Y CA -0.750 57.096 58.100 -0.424 0.000 1.174 46 Y CB 0.699 38.840 38.460 -0.530 0.000 1.200 46 Y HN -0.002 nan 8.280 nan 0.000 0.544 47 C N 0.536 119.686 119.300 -0.249 0.000 2.531 47 C HA 0.387 4.847 4.460 0.000 0.000 0.369 47 C C 1.011 175.910 174.990 -0.151 0.000 1.258 47 C CA -0.489 58.410 59.018 -0.199 0.000 1.876 47 C CB 1.543 29.152 27.740 -0.218 0.000 2.256 47 C HN 0.591 nan 8.230 nan 0.000 0.510 48 D N 0.535 120.866 120.400 -0.115 0.000 2.910 48 D HA 0.076 4.716 4.640 0.000 0.000 0.241 48 D C 1.217 177.468 176.300 -0.083 0.000 1.346 48 D CA 0.955 54.901 54.000 -0.091 0.000 1.227 48 D CB -0.755 40.005 40.800 -0.067 0.000 0.926 48 D HN 0.577 nan 8.370 nan 0.000 0.212 49 S N -0.475 115.185 115.700 -0.066 0.000 2.942 49 S HA 0.055 4.525 4.470 0.000 0.000 0.220 49 S C 2.150 176.716 174.600 -0.057 0.000 0.945 49 S CA 0.360 58.525 58.200 -0.058 0.000 0.851 49 S CB -0.302 62.871 63.200 -0.045 0.000 0.820 49 S HN 0.129 nan 8.310 nan 0.000 0.624 50 M N 2.438 122.008 119.600 -0.049 0.000 2.108 50 M HA 0.188 4.668 4.480 0.000 0.000 0.261 50 M C 1.379 177.647 176.300 -0.054 0.000 1.066 50 M CA 2.076 57.350 55.300 -0.044 0.000 1.107 50 M CB -0.729 31.849 32.600 -0.036 0.000 1.356 50 M HN 0.848 nan 8.290 nan 0.000 0.406 51 G N -0.471 108.289 108.800 -0.066 0.000 2.363 51 G HA2 -0.060 3.900 3.960 0.000 0.000 0.213 51 G HA3 -0.060 3.900 3.960 0.000 0.000 0.213 51 G C -0.067 174.782 174.900 -0.085 0.000 1.028 51 G CA -0.482 44.570 45.100 -0.081 0.000 0.822 51 G HN 0.401 nan 8.290 nan 0.000 0.536 52 R N 0.698 121.152 120.500 -0.076 0.000 2.549 52 R HA 0.566 4.906 4.340 0.000 0.000 0.267 52 R C -2.373 173.871 176.300 -0.094 0.000 1.045 52 R CA -1.712 54.347 56.100 -0.068 0.000 1.115 52 R CB 1.268 31.542 30.300 -0.043 0.000 1.121 52 R HN 0.102 nan 8.270 nan 0.000 0.543 53 P HA 0.056 nan 4.420 nan 0.000 0.286 53 P C -1.154 176.106 177.300 -0.067 0.000 1.269 53 P CA -0.220 62.820 63.100 -0.099 0.000 0.787 53 P CB 1.149 32.812 31.700 -0.061 0.000 0.920 54 Q N 3.436 123.191 119.800 -0.075 0.000 2.730 54 Q HA 0.190 4.530 4.340 0.000 0.000 0.244 54 Q C 1.326 177.309 176.000 -0.028 0.000 1.176 54 Q CA -0.366 55.413 55.803 -0.040 0.000 1.024 54 Q CB 0.817 29.526 28.738 -0.049 0.000 1.215 54 Q HN 0.480 nan 8.270 nan 0.000 0.542 55 R N 0.696 121.177 120.500 -0.032 0.000 2.096 55 R HA -0.150 4.190 4.340 0.000 0.000 0.240 55 R C 1.292 177.594 176.300 0.004 0.000 1.139 55 R CA 1.328 57.395 56.100 -0.056 0.000 0.952 55 R CB 0.080 30.410 30.300 0.050 0.000 0.854 55 R HN 0.315 nan 8.270 nan 0.000 0.436 56 K N 0.146 120.587 120.400 0.068 0.000 2.589 56 K HA -0.140 4.180 4.320 0.000 0.000 0.195 56 K C 1.569 178.232 176.600 0.105 0.000 1.042 56 K CA 0.808 57.164 56.287 0.115 0.000 0.940 56 K CB -0.040 32.523 32.500 0.105 0.000 0.776 56 K HN 0.237 nan 8.250 nan 0.000 0.487 57 M N -0.505 119.136 119.600 0.067 0.000 2.313 57 M HA 0.157 4.637 4.480 0.000 0.000 0.273 57 M C 1.243 177.657 176.300 0.189 0.000 1.049 57 M CA 0.163 55.515 55.300 0.087 0.000 1.004 57 M CB 0.556 33.169 32.600 0.021 0.000 1.461 57 M HN 0.079 nan 8.290 nan 0.000 0.514 58 M N -0.922 118.672 119.600 -0.011 0.000 2.486 58 M HA 0.123 4.603 4.480 0.000 0.000 0.264 58 M C 0.799 176.922 176.300 -0.295 0.000 1.125 58 M CA 0.083 55.144 55.300 -0.399 0.000 1.144 58 M CB 0.095 31.963 32.600 -1.220 0.000 1.353 58 M HN 0.002 nan 8.290 nan 0.000 0.466 59 S N 1.717 117.401 115.700 -0.026 0.000 2.540 59 S HA 0.102 4.572 4.470 0.000 0.000 0.272 59 S C -0.211 174.409 174.600 0.033 0.000 1.357 59 S CA 0.318 58.587 58.200 0.116 0.000 1.011 59 S CB -0.035 63.340 63.200 0.292 0.000 0.852 59 S HN 0.460 nan 8.310 nan 0.000 0.535 60 F N -1.958 117.622 119.950 -0.616 0.000 3.265 60 F HA 0.512 5.039 4.527 0.000 0.000 0.328 60 F C -1.291 174.010 175.800 -0.831 0.000 1.117 60 F CA -1.493 56.160 58.000 -0.578 0.000 0.850 60 F CB 1.251 40.150 39.000 -0.167 0.000 1.470 60 F HN 0.488 nan 8.300 nan 0.000 0.473 61 Q N 1.635 121.154 119.800 -0.469 0.000 2.416 61 Q HA 0.833 5.173 4.340 0.000 0.000 0.279 61 Q C -1.783 173.811 176.000 -0.677 0.000 1.101 61 Q CA -0.960 54.592 55.803 -0.417 0.000 0.830 61 Q CB 2.698 31.468 28.738 0.054 0.000 1.402 61 Q HN 1.077 nan 8.270 nan 0.000 0.445 62 A N 2.349 124.812 122.820 -0.595 0.000 2.574 62 A HA 0.646 4.966 4.320 0.000 0.000 0.297 62 A C -1.620 175.739 177.584 -0.375 0.000 1.062 62 A CA -0.786 50.944 52.037 -0.513 0.000 0.686 62 A CB 1.674 20.248 19.000 -0.710 0.000 1.285 62 A HN 0.784 nan 8.150 nan 0.000 0.403 63 N N 0.287 118.931 118.700 -0.094 0.000 2.453 63 N HA 0.614 5.354 4.740 0.000 0.000 0.290 63 N C -3.082 172.598 175.510 0.284 0.000 1.250 63 N CA -1.595 51.481 53.050 0.043 0.000 0.815 63 N CB 1.844 40.341 38.487 0.017 0.000 1.381 63 N HN 0.251 nan 8.380 nan 0.000 0.510 64 P HA 0.067 nan 4.420 nan 0.000 0.276 64 P C 0.022 177.335 177.300 0.020 0.000 1.264 64 P CA -0.052 63.109 63.100 0.101 0.000 0.769 64 P CB -0.026 31.689 31.700 0.025 0.000 0.840 65 T N 0.003 114.574 114.554 0.028 0.000 2.856 65 T HA -0.031 4.319 4.350 0.000 0.000 0.329 65 T C 1.194 175.860 174.700 -0.056 0.000 1.094 65 T CA -0.017 62.078 62.100 -0.009 0.000 1.112 65 T CB 0.465 69.370 68.868 0.062 0.000 1.009 65 T HN 0.392 nan 8.240 nan 0.000 0.550 66 E N 0.288 120.436 120.200 -0.087 0.000 2.153 66 E HA -0.167 4.183 4.350 0.000 0.000 0.194 66 E C 2.091 178.676 176.600 -0.025 0.000 0.988 66 E CA 1.199 57.562 56.400 -0.061 0.000 0.811 66 E CB -0.036 29.622 29.700 -0.071 0.000 0.746 66 E HN 0.896 nan 8.360 nan 0.000 0.466 67 E N 0.456 120.647 120.200 -0.015 0.000 2.038 67 E HA -0.165 4.185 4.350 0.000 0.000 0.195 67 E C 1.754 178.366 176.600 0.020 0.000 1.000 67 E CA 1.319 57.723 56.400 0.006 0.000 0.803 67 E CB 0.085 29.792 29.700 0.012 0.000 0.750 67 E HN 0.015 nan 8.360 nan 0.000 0.448 68 S N 0.070 115.766 115.700 -0.008 0.000 2.584 68 S HA -0.062 4.408 4.470 0.000 0.000 0.240 68 S C 1.594 176.226 174.600 0.054 0.000 0.975 68 S CA 0.502 58.694 58.200 -0.014 0.000 0.949 68 S CB -0.138 62.952 63.200 -0.183 0.000 0.761 68 S HN 0.305 nan 8.310 nan 0.000 0.536 69 I N -0.025 120.567 120.570 0.036 0.000 3.035 69 I HA 0.008 4.178 4.170 0.000 0.000 0.271 69 I C 2.403 178.553 176.117 0.055 0.000 1.190 69 I CA 0.281 61.609 61.300 0.046 0.000 1.472 69 I CB -0.232 37.775 38.000 0.011 0.000 1.116 69 I HN 0.248 nan 8.210 nan 0.000 0.443 70 S N 1.362 117.091 115.700 0.047 0.000 2.348 70 S HA -0.163 4.307 4.470 0.000 0.000 0.221 70 S C 2.055 176.674 174.600 0.032 0.000 1.033 70 S CA 1.573 59.791 58.200 0.030 0.000 1.010 70 S CB 0.045 63.258 63.200 0.022 0.000 0.891 70 S HN 0.312 nan 8.310 nan 0.000 0.442 71 K N -0.511 119.937 120.400 0.080 0.000 2.005 71 K HA 0.052 4.372 4.320 0.000 0.000 0.206 71 K C -0.270 176.291 176.600 -0.064 0.000 1.044 71 K CA 0.709 57.004 56.287 0.012 0.000 0.942 71 K CB -0.135 32.426 32.500 0.102 0.000 0.727 71 K HN 0.309 nan 8.250 nan 0.000 0.439 72 F N 1.172 121.098 119.950 -0.039 0.000 2.332 72 F HA 0.263 4.790 4.527 0.000 0.000 0.368 72 F C -1.957 173.825 175.800 -0.031 0.000 1.110 72 F CA -2.888 55.091 58.000 -0.036 0.000 1.087 72 F CB 1.166 40.136 39.000 -0.050 0.000 1.235 72 F HN -0.079 nan 8.300 nan 0.000 0.470 73 P HA -0.079 nan 4.420 nan 0.000 0.211 73 P C 0.636 177.983 177.300 0.078 0.000 1.191 73 P CA 1.130 64.274 63.100 0.074 0.000 0.909 73 P CB 0.320 32.041 31.700 0.036 0.000 0.770 74 D N -0.338 120.109 120.400 0.078 0.000 2.370 74 D HA -0.042 4.598 4.640 0.000 0.000 0.256 74 D C 0.666 177.015 176.300 0.081 0.000 1.197 74 D CA 0.379 54.421 54.000 0.070 0.000 0.922 74 D CB -0.819 40.016 40.800 0.060 0.000 0.911 74 D HN 0.253 nan 8.370 nan 0.000 0.517 75 M N 1.419 121.072 119.600 0.088 0.000 2.341 75 M HA 0.258 4.738 4.480 0.000 0.000 0.336 75 M C 0.641 176.975 176.300 0.057 0.000 1.489 75 M CA -0.269 55.062 55.300 0.051 0.000 1.278 75 M CB 0.425 32.995 32.600 -0.051 0.000 1.657 75 M HN -0.057 nan 8.290 nan 0.000 0.455 76 G N 3.468 112.313 108.800 0.075 0.000 2.647 76 G HA2 0.175 4.135 3.960 0.000 0.000 0.271 76 G HA3 0.175 4.135 3.960 0.000 0.000 0.271 76 G C -0.559 174.387 174.900 0.076 0.000 1.300 76 G CA -0.671 44.469 45.100 0.067 0.000 0.997 76 G HN 0.746 nan 8.290 nan 0.000 0.533 77 S N -1.308 114.361 115.700 -0.053 0.000 2.617 77 S HA 0.434 4.904 4.470 0.000 0.000 0.269 77 S C 0.011 174.380 174.600 -0.384 0.000 1.292 77 S CA -0.440 57.624 58.200 -0.227 0.000 1.010 77 S CB 1.277 64.231 63.200 -0.410 0.000 0.944 77 S HN 0.561 nan 8.310 nan 0.000 0.536 78 L N 1.821 122.698 121.223 -0.577 0.000 2.313 78 L HA 0.728 5.068 4.340 0.000 0.000 0.268 78 L C -1.603 175.062 176.870 -0.341 0.000 1.010 78 L CA -0.676 53.857 54.840 -0.512 0.000 0.814 78 L CB 1.566 43.068 42.059 -0.928 0.000 1.304 78 L HN 0.755 nan 8.230 nan 0.000 0.441 79 W N 4.317 125.504 121.300 -0.189 0.000 3.259 79 W HA 0.594 5.254 4.660 0.000 0.000 0.331 79 W C -2.368 174.274 176.519 0.204 0.000 1.144 79 W CA -0.470 56.919 57.345 0.073 0.000 1.227 79 W CB 1.681 31.411 29.460 0.451 0.000 1.371 79 W HN 0.316 nan 8.180 nan 0.000 0.491 80 V N 4.313 123.982 119.914 -0.407 0.000 2.919 80 V HA 0.605 4.725 4.120 0.000 0.000 0.316 80 V C -0.631 175.394 176.094 -0.115 0.000 1.077 80 V CA -0.665 61.600 62.300 -0.058 0.000 0.977 80 V CB 2.069 34.039 31.823 0.245 0.000 1.039 80 V HN 0.555 nan 8.190 nan 0.000 0.441 81 E N 0.915 121.190 120.200 0.125 0.000 2.392 81 E HA 0.630 4.980 4.350 0.000 0.000 0.279 81 E C -2.130 174.480 176.600 0.016 0.000 0.964 81 E CA -0.483 56.104 56.400 0.311 0.000 0.777 81 E CB 2.140 32.201 29.700 0.602 0.000 1.249 81 E HN 0.382 nan 8.360 nan 0.000 0.449 82 F N 0.503 120.427 119.950 -0.042 0.000 2.654 82 F HA 0.701 5.228 4.527 0.000 0.000 0.334 82 F C -0.331 175.412 175.800 -0.096 0.000 1.078 82 F CA -0.793 57.117 58.000 -0.149 0.000 0.986 82 F CB 1.843 40.783 39.000 -0.101 0.000 1.362 82 F HN 0.420 nan 8.300 nan 0.000 0.498 83 C N 0.835 120.179 119.300 0.073 0.000 2.609 83 C HA 0.343 4.803 4.460 0.000 0.000 0.313 83 C C 0.442 175.481 174.990 0.081 0.000 1.175 83 C CA -0.717 58.348 59.018 0.078 0.000 1.434 83 C CB 1.291 29.054 27.740 0.038 0.000 2.005 83 C HN 0.795 nan 8.230 nan 0.000 0.471 84 D N 1.250 121.701 120.400 0.085 0.000 2.349 84 D HA 0.046 4.686 4.640 0.000 0.000 0.224 84 D C 0.197 176.533 176.300 0.060 0.000 1.029 84 D CA 0.712 54.750 54.000 0.063 0.000 0.879 84 D CB 0.354 41.186 40.800 0.054 0.000 0.906 84 D HN 0.669 nan 8.370 nan 0.000 0.528 85 E N 0.662 120.906 120.200 0.072 0.000 2.042 85 E HA 0.142 4.492 4.350 0.000 0.000 0.260 85 E C -1.756 174.885 176.600 0.068 0.000 0.975 85 E CA -1.703 54.740 56.400 0.071 0.000 0.799 85 E CB 1.495 31.249 29.700 0.090 0.000 1.131 85 E HN -0.043 nan 8.360 nan 0.000 0.423 86 P HA -0.184 nan 4.420 nan 0.000 0.218 86 P C 0.453 177.788 177.300 0.059 0.000 1.146 86 P CA 1.164 64.298 63.100 0.057 0.000 0.820 86 P CB 0.306 32.033 31.700 0.045 0.000 0.778 87 S N -0.409 115.323 115.700 0.053 0.000 2.130 87 S HA 0.269 4.739 4.470 0.000 0.000 0.165 87 S C -0.233 174.401 174.600 0.056 0.000 1.677 87 S CA -0.718 57.508 58.200 0.044 0.000 1.227 87 S CB -0.577 62.641 63.200 0.031 0.000 1.115 87 S HN -0.301 nan 8.310 nan 0.000 0.452 88 V N 3.185 123.147 119.914 0.080 0.000 2.901 88 V HA 0.389 4.509 4.120 0.000 0.000 0.307 88 V C 1.336 177.482 176.094 0.087 0.000 1.084 88 V CA 0.607 62.979 62.300 0.120 0.000 1.184 88 V CB 0.724 32.677 31.823 0.217 0.000 0.941 88 V HN 0.759 nan 8.190 nan 0.000 0.493 89 G N 1.564 110.417 108.800 0.088 0.000 2.600 89 G HA2 0.450 4.410 3.960 0.000 0.000 0.303 89 G HA3 0.450 4.410 3.960 0.000 0.000 0.303 89 G C 0.366 175.299 174.900 0.055 0.000 1.253 89 G CA -0.259 44.876 45.100 0.058 0.000 0.974 89 G HN 0.614 nan 8.290 nan 0.000 0.483 90 V N -0.184 119.752 119.914 0.036 0.000 3.330 90 V HA 0.023 4.143 4.120 0.000 0.000 0.273 90 V C 2.070 178.179 176.094 0.025 0.000 1.179 90 V CA 1.991 64.307 62.300 0.027 0.000 1.174 90 V CB -0.734 31.100 31.823 0.018 0.000 0.794 90 V HN 0.754 nan 8.190 nan 0.000 0.527 91 K N -1.044 119.376 120.400 0.033 0.000 2.214 91 K HA 0.039 4.359 4.320 0.000 0.000 0.201 91 K C 1.888 178.512 176.600 0.039 0.000 1.049 91 K CA 1.082 57.387 56.287 0.031 0.000 0.978 91 K CB 0.121 32.639 32.500 0.030 0.000 0.842 91 K HN 0.461 nan 8.250 nan 0.000 0.474 92 T N 1.327 115.916 114.554 0.058 0.000 3.098 92 T HA -0.117 4.233 4.350 0.000 0.000 0.266 92 T C 1.391 176.126 174.700 0.059 0.000 1.145 92 T CA 0.812 62.959 62.100 0.078 0.000 1.092 92 T CB -0.053 68.889 68.868 0.124 0.000 0.908 92 T HN 0.102 nan 8.240 nan 0.000 0.526 93 M N 1.361 120.977 119.600 0.027 0.000 2.134 93 M HA 0.181 4.661 4.480 0.000 0.000 0.262 93 M C 2.016 178.328 176.300 0.019 0.000 1.076 93 M CA 1.487 56.783 55.300 -0.007 0.000 1.143 93 M CB -0.291 32.301 32.600 -0.014 0.000 1.346 93 M HN -0.173 nan 8.290 nan 0.000 0.421 94 K N -0.481 119.925 120.400 0.010 0.000 2.228 94 K HA -0.129 4.191 4.320 0.000 0.000 0.205 94 K C 1.569 178.171 176.600 0.002 0.000 1.045 94 K CA 2.100 58.384 56.287 -0.004 0.000 0.931 94 K CB -0.756 31.742 32.500 -0.003 0.000 0.727 94 K HN 0.498 nan 8.250 nan 0.000 0.458 95 T N -0.008 114.567 114.554 0.035 0.000 2.737 95 T HA -0.098 4.252 4.350 0.000 0.000 0.265 95 T C 1.373 176.133 174.700 0.098 0.000 1.038 95 T CA 1.352 63.485 62.100 0.055 0.000 1.144 95 T CB -0.422 68.492 68.868 0.077 0.000 0.866 95 T HN 0.240 nan 8.240 nan 0.000 0.434 96 F N 2.111 122.017 119.950 -0.072 0.000 2.074 96 F HA -0.048 4.479 4.527 0.000 0.000 0.293 96 F C 2.301 178.052 175.800 -0.082 0.000 1.116 96 F CA 0.433 58.387 58.000 -0.077 0.000 1.212 96 F CB -0.996 37.853 39.000 -0.251 0.000 0.998 96 F HN -0.109 nan 8.300 nan 0.000 0.471 97 V N 1.481 121.261 119.914 -0.224 0.000 2.250 97 V HA -0.386 3.734 4.120 0.000 0.000 0.253 97 V C 2.543 178.461 176.094 -0.294 0.000 1.065 97 V CA 2.523 64.639 62.300 -0.307 0.000 1.039 97 V CB -0.866 30.873 31.823 -0.140 0.000 0.647 97 V HN 0.415 nan 8.190 nan 0.000 0.446 98 I N -0.719 119.741 120.570 -0.183 0.000 2.202 98 I HA -0.236 3.934 4.170 0.000 0.000 0.242 98 I C 2.548 178.533 176.117 -0.220 0.000 1.091 98 I CA 1.832 63.031 61.300 -0.168 0.000 1.368 98 I CB -0.737 37.205 38.000 -0.096 0.000 1.058 98 I HN 0.422 nan 8.210 nan 0.000 0.410 99 H N 1.728 120.617 119.070 -0.301 0.000 2.400 99 H HA -0.222 4.334 4.556 0.000 0.000 0.295 99 H C 1.880 176.869 175.328 -0.564 0.000 1.118 99 H CA 2.098 57.915 56.048 -0.385 0.000 1.256 99 H CB -0.242 29.293 29.762 -0.377 0.000 1.365 99 H HN 0.365 nan 8.280 nan 0.000 0.502 100 I N -0.588 119.502 120.570 -0.800 0.000 2.494 100 I HA -0.112 4.058 4.170 0.000 0.000 0.250 100 I C 2.574 178.329 176.117 -0.603 0.000 1.112 100 I CA 0.874 61.618 61.300 -0.927 0.000 1.438 100 I CB -0.443 37.142 38.000 -0.692 0.000 1.111 100 I HN 0.261 nan 8.210 nan 0.000 0.431 101 Q N 1.390 120.952 119.800 -0.396 0.000 2.234 101 Q HA -0.229 4.111 4.340 0.000 0.000 0.206 101 Q C 1.860 177.717 176.000 -0.239 0.000 0.980 101 Q CA 1.641 57.290 55.803 -0.257 0.000 0.869 101 Q CB 0.182 28.809 28.738 -0.185 0.000 0.912 101 Q HN 0.549 nan 8.270 nan 0.000 0.436 102 E N -0.417 119.610 120.200 -0.287 0.000 2.045 102 E HA -0.080 4.270 4.350 0.000 0.000 0.190 102 E C 1.902 178.340 176.600 -0.269 0.000 0.968 102 E CA 0.377 56.641 56.400 -0.227 0.000 0.813 102 E CB 0.133 29.721 29.700 -0.188 0.000 0.780 102 E HN 0.112 nan 8.360 nan 0.000 0.455 103 K N 0.983 121.112 120.400 -0.452 0.000 2.286 103 K HA -0.154 4.166 4.320 0.000 0.000 0.203 103 K C 0.142 176.550 176.600 -0.320 0.000 1.045 103 K CA 0.472 56.461 56.287 -0.497 0.000 0.935 103 K CB -0.778 31.064 32.500 -1.097 0.000 0.737 103 K HN 0.305 nan 8.250 nan 0.000 0.460 104 N N -0.511 117.999 118.700 -0.317 0.000 2.522 104 N HA -0.200 4.540 4.740 0.000 0.000 0.281 104 N C -0.417 175.197 175.510 0.173 0.000 1.267 104 N CA -0.077 52.922 53.050 -0.087 0.000 0.675 104 N CB -0.786 37.688 38.487 -0.022 0.000 0.890 104 N HN 0.109 nan 8.380 nan 0.000 0.542 105 F N 0.520 120.410 119.950 -0.101 0.000 2.929 105 F HA 0.283 4.810 4.527 0.000 0.000 0.150 105 F C 1.842 177.624 175.800 -0.031 0.000 1.482 105 F CA -0.141 57.822 58.000 -0.061 0.000 0.962 105 F CB 0.262 39.215 39.000 -0.079 0.000 2.000 105 F HN 0.445 nan 8.300 nan 0.000 0.408 106 Q N -1.184 118.754 119.800 0.231 0.000 1.478 106 Q HA 0.028 4.368 4.340 0.000 0.000 0.141 106 Q C -1.042 175.031 176.000 0.121 0.000 0.650 106 Q CA 0.216 56.095 55.803 0.125 0.000 0.664 106 Q CB 0.733 29.532 28.738 0.102 0.000 1.095 106 Q HN 0.466 nan 8.270 nan 0.000 0.333 107 T N 0.573 115.211 114.554 0.140 0.000 2.809 107 T HA 0.694 5.044 4.350 0.000 0.000 0.284 107 T C -0.442 174.374 174.700 0.194 0.000 0.992 107 T CA -0.103 62.081 62.100 0.141 0.000 0.957 107 T CB 1.468 70.410 68.868 0.124 0.000 0.942 107 T HN 0.297 nan 8.240 nan 0.000 0.439 108 G N 2.872 111.808 108.800 0.226 0.000 2.675 108 G HA2 0.640 4.600 3.960 0.000 0.000 0.297 108 G HA3 0.640 4.600 3.960 0.000 0.000 0.297 108 G C -0.633 174.547 174.900 0.467 0.000 1.399 108 G CA -0.558 44.767 45.100 0.374 0.000 0.981 108 G HN 0.758 nan 8.290 nan 0.000 0.519 109 I N 2.481 123.316 120.570 0.442 0.000 2.321 109 I HA 0.354 4.524 4.170 0.000 0.000 0.291 109 I C -0.925 175.376 176.117 0.306 0.000 0.998 109 I CA -0.668 60.791 61.300 0.266 0.000 1.227 109 I CB 1.483 39.457 38.000 -0.044 0.000 1.368 109 I HN 0.331 nan 8.210 nan 0.000 0.466 110 F N 7.329 127.310 119.950 0.052 0.000 2.482 110 F HA 0.526 5.053 4.527 0.000 0.000 0.331 110 F C -0.538 175.157 175.800 -0.175 0.000 1.115 110 F CA -0.841 57.047 58.000 -0.188 0.000 0.955 110 F CB 1.543 40.416 39.000 -0.212 0.000 1.136 110 F HN 0.003 nan 8.300 nan 0.000 0.452 111 V N 8.272 127.681 119.914 -0.842 0.000 2.257 111 V HA 0.165 4.285 4.120 0.000 0.000 0.269 111 V C -0.532 175.099 176.094 -0.772 0.000 1.040 111 V CA -0.766 61.060 62.300 -0.790 0.000 0.813 111 V CB -0.511 30.727 31.823 -0.975 0.000 1.065 111 V HN 0.639 nan 8.190 nan 0.000 0.457 112 Y N 2.459 122.455 120.300 -0.507 0.000 2.258 112 Y HA 0.442 4.992 4.550 0.000 0.000 0.345 112 Y C 1.138 176.937 175.900 -0.168 0.000 1.303 112 Y CA -0.407 57.493 58.100 -0.333 0.000 1.537 112 Y CB 0.511 38.897 38.460 -0.124 0.000 1.383 112 Y HN 0.452 nan 8.280 nan 0.000 0.606 113 Q N -0.052 119.859 119.800 0.186 0.000 2.527 113 Q HA 0.116 4.456 4.340 0.000 0.000 0.194 113 Q C 1.473 177.598 176.000 0.209 0.000 0.963 113 Q CA 0.516 56.395 55.803 0.126 0.000 0.861 113 Q CB 0.155 28.939 28.738 0.077 0.000 1.051 113 Q HN 0.876 nan 8.270 nan 0.000 0.605 114 N N 0.395 119.197 118.700 0.170 0.000 2.432 114 N HA -0.001 4.739 4.740 0.000 0.000 0.174 114 N C -0.392 175.163 175.510 0.075 0.000 1.037 114 N CA 0.296 53.418 53.050 0.119 0.000 0.892 114 N CB 0.628 39.153 38.487 0.063 0.000 1.049 114 N HN 0.284 nan 8.380 nan 0.000 0.442 115 N N -0.318 118.375 118.700 -0.013 0.000 4.397 115 N HA 0.061 4.801 4.740 0.000 0.000 0.215 115 N C -1.907 173.439 175.510 -0.273 0.000 1.272 115 N CA -0.485 52.395 53.050 -0.284 0.000 0.813 115 N CB 0.863 39.259 38.487 -0.153 0.000 1.493 115 N HN -0.187 nan 8.380 nan 0.000 0.466 116 I N 0.360 120.722 120.570 -0.347 0.000 2.740 116 I HA 0.324 4.494 4.170 0.000 0.000 0.303 116 I C 0.185 176.251 176.117 -0.085 0.000 1.044 116 I CA -0.797 60.412 61.300 -0.151 0.000 1.064 116 I CB 2.177 40.103 38.000 -0.123 0.000 1.249 116 I HN 0.440 nan 8.210 nan 0.000 0.433 117 T N 5.654 120.194 114.554 -0.023 0.000 2.834 117 T HA 0.100 4.450 4.350 0.000 0.000 0.298 117 T C -1.886 172.807 174.700 -0.012 0.000 0.966 117 T CA -0.743 61.349 62.100 -0.013 0.000 1.141 117 T CB 0.858 69.730 68.868 0.006 0.000 0.905 117 T HN 0.380 nan 8.240 nan 0.000 0.535 118 P HA -0.035 nan 4.420 nan 0.000 0.229 118 P C 1.036 178.336 177.300 0.000 0.000 1.150 118 P CA 0.693 63.787 63.100 -0.010 0.000 0.765 118 P CB 0.164 31.857 31.700 -0.011 0.000 0.783 119 S N -1.286 114.415 115.700 0.002 0.000 2.458 119 S HA 0.091 4.561 4.470 0.000 0.000 0.223 119 S C 1.878 176.484 174.600 0.010 0.000 1.019 119 S CA 0.765 58.969 58.200 0.006 0.000 0.937 119 S CB -0.481 62.723 63.200 0.007 0.000 0.788 119 S HN 0.156 nan 8.310 nan 0.000 0.511 120 A N 2.438 125.266 122.820 0.013 0.000 1.835 120 A HA 0.106 4.426 4.320 0.000 0.000 0.213 120 A C 2.092 179.691 177.584 0.025 0.000 1.210 120 A CA 1.049 53.098 52.037 0.020 0.000 0.605 120 A CB -0.826 18.192 19.000 0.031 0.000 0.860 120 A HN 0.366 nan 8.150 nan 0.000 0.447 121 M N -0.042 119.576 119.600 0.031 0.000 2.146 121 M HA -0.210 4.270 4.480 0.000 0.000 0.256 121 M C 0.615 176.938 176.300 0.038 0.000 1.075 121 M CA 1.441 56.769 55.300 0.046 0.000 1.082 121 M CB -0.595 32.027 32.600 0.037 0.000 1.355 121 M HN 0.200 nan 8.290 nan 0.000 0.402 122 K N 1.191 121.605 120.400 0.024 0.000 3.245 122 K HA 0.129 4.449 4.320 0.000 0.000 0.285 122 K C 0.458 177.068 176.600 0.016 0.000 1.156 122 K CA 0.168 56.467 56.287 0.020 0.000 1.162 122 K CB -0.152 32.356 32.500 0.013 0.000 1.365 122 K HN 0.441 nan 8.250 nan 0.000 0.316 123 L N -1.494 119.741 121.223 0.019 0.000 3.679 123 L HA -0.005 4.335 4.340 0.000 0.000 0.342 123 L C 1.463 178.339 176.870 0.010 0.000 1.170 123 L CA 0.017 54.863 54.840 0.009 0.000 1.221 123 L CB 0.369 42.430 42.059 0.003 0.000 1.654 123 L HN -0.010 nan 8.230 nan 0.000 0.628 124 V N 1.459 121.391 119.914 0.030 0.000 2.237 124 V HA -0.110 4.010 4.120 0.000 0.000 0.245 124 V C -0.872 175.237 176.094 0.025 0.000 1.046 124 V CA 1.913 64.237 62.300 0.040 0.000 1.007 124 V CB -1.230 30.641 31.823 0.079 0.000 0.638 124 V HN 0.313 nan 8.190 nan 0.000 0.445 125 P HA 0.071 nan 4.420 nan 0.000 0.246 125 P C 0.295 177.600 177.300 0.009 0.000 1.686 125 P CA 0.739 63.852 63.100 0.021 0.000 0.867 125 P CB -0.194 31.521 31.700 0.026 0.000 1.733 126 S N -0.562 115.137 115.700 -0.001 0.000 2.819 126 S HA 0.251 4.721 4.470 0.000 0.000 0.249 126 S C 0.622 175.210 174.600 -0.020 0.000 1.030 126 S CA -0.488 57.707 58.200 -0.009 0.000 1.052 126 S CB -0.749 62.444 63.200 -0.011 0.000 1.017 126 S HN 0.310 nan 8.310 nan 0.000 0.576 127 I N -0.999 119.558 120.570 -0.023 0.000 2.914 127 I HA 0.488 4.658 4.170 0.000 0.000 0.303 127 I C -3.115 172.987 176.117 -0.025 0.000 1.553 127 I CA -1.936 59.343 61.300 -0.035 0.000 0.799 127 I CB 1.195 39.157 38.000 -0.064 0.000 2.056 127 I HN -0.141 nan 8.210 nan 0.000 0.613 128 P HA 0.323 nan 4.420 nan 0.000 0.274 128 P C -1.571 175.726 177.300 -0.004 0.000 1.237 128 P CA -0.638 62.462 63.100 -0.000 0.000 0.793 128 P CB 0.599 32.303 31.700 0.006 0.000 0.977 129 P HA -0.061 nan 4.420 nan 0.000 0.214 129 P C 0.500 177.815 177.300 0.024 0.000 1.162 129 P CA 0.653 63.764 63.100 0.018 0.000 0.874 129 P CB -0.574 31.140 31.700 0.024 0.000 0.784 130 A N 0.959 123.791 122.820 0.020 0.000 2.611 130 A HA 0.110 4.430 4.320 0.000 0.000 0.239 130 A C 0.680 178.283 177.584 0.031 0.000 0.995 130 A CA 1.216 53.269 52.037 0.026 0.000 0.813 130 A CB -0.809 18.186 19.000 -0.009 0.000 0.880 130 A HN 0.552 nan 8.150 nan 0.000 0.481 131 T N -0.032 114.557 114.554 0.058 0.000 2.893 131 T HA 0.756 5.106 4.350 0.000 0.000 0.291 131 T C -0.388 174.374 174.700 0.104 0.000 1.028 131 T CA -0.678 61.467 62.100 0.074 0.000 0.995 131 T CB 1.138 70.059 68.868 0.088 0.000 1.051 131 T HN 0.655 nan 8.240 nan 0.000 0.470 132 I N 0.877 121.522 120.570 0.124 0.000 2.646 132 I HA 0.608 4.778 4.170 0.000 0.000 0.299 132 I C -0.087 176.174 176.117 0.240 0.000 1.036 132 I CA -1.012 60.407 61.300 0.198 0.000 1.074 132 I CB 2.353 40.467 38.000 0.190 0.000 1.258 132 I HN 0.686 nan 8.210 nan 0.000 0.430 133 E N 1.746 122.144 120.200 0.329 0.000 2.378 133 E HA 0.659 5.009 4.350 0.000 0.000 0.265 133 E C -1.102 175.770 176.600 0.454 0.000 0.932 133 E CA -0.906 55.715 56.400 0.368 0.000 0.795 133 E CB 2.676 32.663 29.700 0.477 0.000 1.296 133 E HN 0.699 nan 8.360 nan 0.000 0.438 134 T N -0.911 113.897 114.554 0.424 0.000 3.011 134 T HA 0.625 4.975 4.350 0.000 0.000 0.303 134 T C -1.315 173.571 174.700 0.310 0.000 0.997 134 T CA -0.692 61.678 62.100 0.449 0.000 1.007 134 T CB 0.120 69.242 68.868 0.423 0.000 1.017 134 T HN 0.197 nan 8.240 nan 0.000 0.443 135 F N 2.517 122.371 119.950 -0.159 0.000 2.532 135 F HA 0.586 5.113 4.527 0.000 0.000 0.321 135 F C 0.404 175.678 175.800 -0.877 0.000 1.089 135 F CA -1.486 56.309 58.000 -0.341 0.000 0.926 135 F CB 1.934 40.780 39.000 -0.256 0.000 1.168 135 F HN 0.650 nan 8.300 nan 0.000 0.459 136 N N 1.547 119.862 118.700 -0.642 0.000 2.493 136 N HA 0.113 4.853 4.740 0.000 0.000 0.275 136 N C 0.715 176.013 175.510 -0.354 0.000 1.186 136 N CA -0.019 52.534 53.050 -0.828 0.000 0.978 136 N CB 1.230 39.581 38.487 -0.226 0.000 1.184 136 N HN 0.737 nan 8.380 nan 0.000 0.487 137 E N 1.483 121.531 120.200 -0.253 0.000 2.015 137 E HA -0.123 4.227 4.350 0.000 0.000 0.191 137 E C 1.472 178.033 176.600 -0.063 0.000 0.991 137 E CA 1.273 57.597 56.400 -0.126 0.000 0.802 137 E CB -0.280 29.387 29.700 -0.056 0.000 0.759 137 E HN 0.742 nan 8.360 nan 0.000 0.447 138 A N 1.348 124.147 122.820 -0.035 0.000 2.139 138 A HA -0.170 4.150 4.320 0.000 0.000 0.221 138 A C 2.185 179.755 177.584 -0.024 0.000 1.159 138 A CA 1.665 53.692 52.037 -0.016 0.000 0.662 138 A CB -0.455 18.547 19.000 0.005 0.000 0.796 138 A HN 0.302 nan 8.150 nan 0.000 0.463 139 A N 0.015 122.815 122.820 -0.034 0.000 1.835 139 A HA 0.094 4.414 4.320 0.000 0.000 0.213 139 A C 1.890 179.471 177.584 -0.006 0.000 1.210 139 A CA 1.235 53.261 52.037 -0.018 0.000 0.605 139 A CB -0.669 18.320 19.000 -0.018 0.000 0.860 139 A HN 0.478 nan 8.150 nan 0.000 0.447 140 L N 0.608 121.829 121.223 -0.003 0.000 2.549 140 L HA -0.100 4.240 4.340 0.000 0.000 0.230 140 L C 2.104 178.935 176.870 -0.064 0.000 1.162 140 L CA 0.108 54.940 54.840 -0.014 0.000 0.834 140 L CB -0.673 41.355 42.059 -0.052 0.000 0.947 140 L HN 0.198 nan 8.230 nan 0.000 0.452 141 V N -0.940 118.936 119.914 -0.063 0.000 2.317 141 V HA -0.214 3.906 4.120 0.000 0.000 0.251 141 V C 1.038 177.058 176.094 -0.123 0.000 1.065 141 V CA 1.121 63.369 62.300 -0.087 0.000 1.049 141 V CB -0.502 31.285 31.823 -0.059 0.000 0.651 141 V HN 0.233 nan 8.190 nan 0.000 0.450 142 V N -0.206 119.648 119.914 -0.101 0.000 2.709 142 V HA 0.395 4.515 4.120 0.000 0.000 0.308 142 V C -0.472 175.554 176.094 -0.113 0.000 1.062 142 V CA -0.897 61.327 62.300 -0.127 0.000 0.901 142 V CB 1.906 33.672 31.823 -0.095 0.000 1.003 142 V HN 0.362 nan 8.190 nan 0.000 0.425 143 N N 3.300 121.894 118.700 -0.176 0.000 2.415 143 N HA 0.259 4.999 4.740 0.000 0.000 0.246 143 N C 1.138 176.578 175.510 -0.117 0.000 1.078 143 N CA -0.314 52.646 53.050 -0.150 0.000 0.942 143 N CB 0.549 38.891 38.487 -0.240 0.000 1.140 143 N HN 0.685 nan 8.380 nan 0.000 0.501 144 I N 0.924 121.425 120.570 -0.115 0.000 2.163 144 I HA -0.230 3.940 4.170 0.000 0.000 0.243 144 I C 1.860 177.933 176.117 -0.073 0.000 1.085 144 I CA 1.544 62.792 61.300 -0.086 0.000 1.347 144 I CB -1.493 36.434 38.000 -0.122 0.000 1.044 144 I HN 0.479 nan 8.210 nan 0.000 0.408 145 T N -1.608 112.800 114.554 -0.243 0.000 2.987 145 T HA -0.260 4.090 4.350 0.000 0.000 0.269 145 T C 1.320 175.983 174.700 -0.062 0.000 1.158 145 T CA 1.959 63.904 62.100 -0.259 0.000 1.094 145 T CB -1.009 67.496 68.868 -0.604 0.000 0.818 145 T HN 0.566 nan 8.240 nan 0.000 0.574 146 H N -0.939 118.056 119.070 -0.124 0.000 2.553 146 H HA 0.307 4.863 4.556 0.000 0.000 0.265 146 H C 0.495 175.797 175.328 -0.043 0.000 0.964 146 H CA -0.415 55.587 56.048 -0.076 0.000 1.156 146 H CB -0.207 29.512 29.762 -0.072 0.000 1.411 146 H HN 0.616 nan 8.280 nan 0.000 0.558 147 H N 0.828 119.906 119.070 0.013 0.000 2.929 147 H HA -0.035 4.521 4.556 0.000 0.000 0.317 147 H C 1.595 176.914 175.328 -0.015 0.000 1.031 147 H CA 0.377 56.421 56.048 -0.007 0.000 1.466 147 H CB 0.543 30.291 29.762 -0.023 0.000 1.482 147 H HN 0.319 nan 8.280 nan 0.000 0.561 148 E N 3.417 123.294 120.200 -0.539 0.000 2.181 148 E HA -0.319 4.031 4.350 0.000 0.000 0.225 148 E C 1.451 178.005 176.600 -0.078 0.000 1.073 148 E CA 2.469 58.682 56.400 -0.312 0.000 0.916 148 E CB -0.008 29.444 29.700 -0.412 0.000 0.793 148 E HN 0.767 nan 8.360 nan 0.000 0.472 149 L N 0.312 121.605 121.223 0.117 0.000 2.044 149 L HA -0.030 4.310 4.340 0.000 0.000 0.205 149 L C 1.118 178.072 176.870 0.139 0.000 1.075 149 L CA 0.209 55.156 54.840 0.178 0.000 0.747 149 L CB -0.322 41.883 42.059 0.244 0.000 0.903 149 L HN -0.031 nan 8.230 nan 0.000 0.435 150 V N 2.329 122.342 119.914 0.166 0.000 2.529 150 V HA 0.104 4.224 4.120 0.000 0.000 0.292 150 V C -1.838 174.304 176.094 0.079 0.000 1.028 150 V CA -0.819 61.544 62.300 0.105 0.000 1.074 150 V CB 0.053 31.901 31.823 0.042 0.000 0.958 150 V HN 0.165 nan 8.190 nan 0.000 0.481 151 P HA 0.397 nan 4.420 nan 0.000 0.292 151 P C -1.216 176.195 177.300 0.185 0.000 1.308 151 P CA -1.236 61.918 63.100 0.091 0.000 0.933 151 P CB 1.482 33.216 31.700 0.057 0.000 1.217 152 K N 1.588 122.054 120.400 0.110 0.000 2.412 152 K HA 0.171 4.491 4.320 0.000 0.000 0.281 152 K C -0.324 176.420 176.600 0.241 0.000 1.027 152 K CA 0.067 56.448 56.287 0.157 0.000 0.989 152 K CB -0.010 32.517 32.500 0.045 0.000 0.935 152 K HN 0.416 nan 8.250 nan 0.000 0.475 153 H N 1.838 120.893 119.070 -0.024 0.000 2.645 153 H HA 0.641 5.197 4.556 0.000 0.000 0.308 153 H C -0.137 175.183 175.328 -0.015 0.000 1.495 153 H CA -1.062 54.971 56.048 -0.024 0.000 1.518 153 H CB 0.790 30.557 29.762 0.008 0.000 1.752 153 H HN 0.584 nan 8.280 nan 0.000 0.797 154 I N -0.314 120.333 120.570 0.129 0.000 2.739 154 I HA 0.124 4.294 4.170 0.000 0.000 0.288 154 I C -0.569 175.603 176.117 0.091 0.000 1.582 154 I CA -0.608 60.740 61.300 0.081 0.000 1.035 154 I CB 2.261 40.276 38.000 0.023 0.000 1.432 154 I HN 0.238 nan 8.210 nan 0.000 0.444 155 R N 4.147 124.725 120.500 0.130 0.000 2.560 155 R HA 0.752 5.092 4.340 0.000 0.000 0.270 155 R C -1.357 175.058 176.300 0.192 0.000 1.074 155 R CA -0.351 55.860 56.100 0.184 0.000 1.140 155 R CB 0.922 31.373 30.300 0.251 0.000 1.073 155 R HN 0.428 nan 8.270 nan 0.000 0.527 156 L N 2.043 123.345 121.223 0.132 0.000 2.381 156 L HA 0.317 4.657 4.340 0.000 0.000 0.274 156 L C -0.042 176.765 176.870 -0.104 0.000 0.988 156 L CA -0.861 53.991 54.840 0.019 0.000 0.824 156 L CB 2.054 44.131 42.059 0.030 0.000 1.263 156 L HN 0.747 nan 8.230 nan 0.000 0.410 157 S N 0.172 115.673 115.700 -0.331 0.000 2.558 157 S HA -0.037 4.433 4.470 0.000 0.000 0.287 157 S C 1.187 175.652 174.600 -0.226 0.000 1.321 157 S CA -0.146 57.758 58.200 -0.494 0.000 1.048 157 S CB 0.830 63.700 63.200 -0.551 0.000 0.844 157 S HN 0.761 nan 8.310 nan 0.000 0.512 158 S N 0.358 115.951 115.700 -0.179 0.000 2.693 158 S HA -0.083 4.387 4.470 0.000 0.000 0.243 158 S C 0.311 174.859 174.600 -0.086 0.000 0.973 158 S CA 0.756 58.901 58.200 -0.091 0.000 0.969 158 S CB -0.444 62.719 63.200 -0.060 0.000 0.771 158 S HN 0.779 nan 8.310 nan 0.000 0.542 159 D N 1.331 121.664 120.400 -0.112 0.000 2.766 159 D HA 0.068 4.708 4.640 0.000 0.000 0.284 159 D C 1.631 177.882 176.300 -0.081 0.000 1.050 159 D CA 0.370 54.316 54.000 -0.089 0.000 0.945 159 D CB -0.359 40.384 40.800 -0.095 0.000 1.272 159 D HN 0.448 nan 8.370 nan 0.000 0.482 160 E N 1.371 121.513 120.200 -0.095 0.000 2.331 160 E HA -0.190 4.160 4.350 0.000 0.000 0.199 160 E C 1.858 178.429 176.600 -0.049 0.000 1.008 160 E CA 0.881 57.239 56.400 -0.069 0.000 0.843 160 E CB 0.207 29.867 29.700 -0.068 0.000 0.761 160 E HN 0.193 nan 8.360 nan 0.000 0.507 161 K N 1.219 121.590 120.400 -0.048 0.000 2.078 161 K HA -0.035 4.285 4.320 0.000 0.000 0.203 161 K C 2.153 178.725 176.600 -0.047 0.000 1.043 161 K CA 0.292 56.560 56.287 -0.032 0.000 0.960 161 K CB 0.025 32.516 32.500 -0.015 0.000 0.761 161 K HN -0.137 nan 8.250 nan 0.000 0.448 162 R N 0.498 120.970 120.500 -0.045 0.000 2.316 162 R HA -0.179 4.161 4.340 0.000 0.000 0.232 162 R C 1.625 177.893 176.300 -0.052 0.000 1.137 162 R CA 1.602 57.677 56.100 -0.042 0.000 1.012 162 R CB 0.070 30.347 30.300 -0.038 0.000 0.859 162 R HN 0.326 nan 8.270 nan 0.000 0.474 163 E N -0.016 120.144 120.200 -0.067 0.000 2.052 163 E HA -0.110 4.240 4.350 0.000 0.000 0.192 163 E C 1.673 178.196 176.600 -0.128 0.000 0.958 163 E CA 0.543 56.893 56.400 -0.083 0.000 0.835 163 E CB -0.410 29.241 29.700 -0.082 0.000 0.811 163 E HN 0.131 nan 8.360 nan 0.000 0.462 164 L N 1.028 122.155 121.223 -0.160 0.000 2.082 164 L HA -0.285 4.055 4.340 0.000 0.000 0.223 164 L C 2.026 178.741 176.870 -0.259 0.000 1.086 164 L CA 1.996 56.658 54.840 -0.297 0.000 0.793 164 L CB -0.772 41.138 42.059 -0.248 0.000 0.896 164 L HN 0.343 nan 8.230 nan 0.000 0.441 165 L N -0.816 120.331 121.223 -0.126 0.000 1.937 165 L HA -0.283 4.057 4.340 0.000 0.000 0.213 165 L C 2.607 179.457 176.870 -0.033 0.000 1.077 165 L CA 2.140 56.947 54.840 -0.055 0.000 0.758 165 L CB -1.077 40.963 42.059 -0.032 0.000 0.888 165 L HN 0.361 nan 8.230 nan 0.000 0.433 166 K N 0.109 120.484 120.400 -0.041 0.000 2.071 166 K HA -0.246 4.074 4.320 0.000 0.000 0.217 166 K C 2.080 178.670 176.600 -0.016 0.000 1.054 166 K CA 1.818 58.090 56.287 -0.026 0.000 0.937 166 K CB -0.051 32.429 32.500 -0.035 0.000 0.719 166 K HN 0.132 nan 8.250 nan 0.000 0.454 167 R N -0.577 119.885 120.500 -0.064 0.000 2.339 167 R HA -0.057 4.283 4.340 0.000 0.000 0.199 167 R C 0.793 177.169 176.300 0.126 0.000 1.018 167 R CA 0.911 56.982 56.100 -0.049 0.000 1.036 167 R CB -0.144 30.053 30.300 -0.171 0.000 0.899 167 R HN 0.564 nan 8.270 nan 0.000 0.473 168 Y N -0.060 120.193 120.300 -0.079 0.000 2.610 168 Y HA 0.195 4.745 4.550 0.000 0.000 0.254 168 Y C 0.009 175.872 175.900 -0.061 0.000 1.110 168 Y CA -0.773 57.277 58.100 -0.083 0.000 1.238 168 Y CB 0.819 39.198 38.460 -0.134 0.000 1.322 168 Y HN -0.090 nan 8.280 nan 0.000 0.547 169 R N 1.021 121.583 120.500 0.103 0.000 3.333 169 R HA -0.192 4.148 4.340 0.000 0.000 0.256 169 R C -1.006 175.312 176.300 0.031 0.000 1.010 169 R CA 0.513 56.639 56.100 0.042 0.000 0.680 169 R CB -2.621 27.693 30.300 0.024 0.000 1.102 169 R HN 0.314 nan 8.270 nan 0.000 0.440 170 L N 1.198 122.445 121.223 0.041 0.000 2.322 170 L HA 0.427 4.767 4.340 0.000 0.000 0.279 170 L C 0.601 177.478 176.870 0.011 0.000 1.036 170 L CA -0.931 53.924 54.840 0.025 0.000 0.807 170 L CB 1.342 43.423 42.059 0.038 0.000 1.226 170 L HN -0.094 nan 8.230 nan 0.000 0.433 171 K N 2.298 122.703 120.400 0.007 0.000 2.211 171 K HA 0.160 4.480 4.320 0.000 0.000 0.275 171 K C 0.570 177.175 176.600 0.008 0.000 1.024 171 K CA -0.365 55.925 56.287 0.006 0.000 0.887 171 K CB 1.828 34.330 32.500 0.004 0.000 1.084 171 K HN 0.537 nan 8.250 nan 0.000 0.463 172 E N 1.974 122.179 120.200 0.008 0.000 2.246 172 E HA -0.376 3.974 4.350 0.000 0.000 0.232 172 E C 1.255 177.865 176.600 0.016 0.000 1.087 172 E CA 3.021 59.428 56.400 0.012 0.000 0.964 172 E CB 0.109 29.816 29.700 0.012 0.000 0.827 172 E HN 0.685 nan 8.360 nan 0.000 0.476 173 S N -0.144 115.565 115.700 0.014 0.000 2.419 173 S HA -0.223 4.247 4.470 0.000 0.000 0.233 173 S C 1.728 176.337 174.600 0.016 0.000 1.016 173 S CA 1.346 59.555 58.200 0.016 0.000 0.974 173 S CB -0.319 62.888 63.200 0.012 0.000 0.786 173 S HN 0.371 nan 8.310 nan 0.000 0.492 174 Q N 0.444 120.251 119.800 0.012 0.000 2.500 174 Q HA 0.237 4.577 4.340 0.000 0.000 0.213 174 Q C 0.130 176.139 176.000 0.015 0.000 0.974 174 Q CA 0.232 56.041 55.803 0.009 0.000 0.918 174 Q CB -0.288 28.451 28.738 0.002 0.000 0.980 174 Q HN 0.554 nan 8.270 nan 0.000 0.505 175 L N 1.978 123.215 121.223 0.023 0.000 2.326 175 L HA 0.259 4.599 4.340 0.000 0.000 0.278 175 L C -2.128 174.770 176.870 0.046 0.000 1.092 175 L CA -2.225 52.637 54.840 0.037 0.000 0.810 175 L CB 0.864 42.947 42.059 0.041 0.000 1.153 175 L HN -0.152 nan 8.230 nan 0.000 0.439 176 P HA 0.065 nan 4.420 nan 0.000 0.264 176 P C -1.136 176.199 177.300 0.059 0.000 1.183 176 P CA 0.264 63.400 63.100 0.059 0.000 0.763 176 P CB 0.484 32.229 31.700 0.075 0.000 0.807 177 R N 2.274 122.804 120.500 0.049 0.000 2.720 177 R HA 0.737 5.077 4.340 0.000 0.000 0.272 177 R C -0.320 176.010 176.300 0.050 0.000 0.991 177 R CA -0.987 55.142 56.100 0.049 0.000 1.010 177 R CB 1.651 31.976 30.300 0.041 0.000 1.141 177 R HN 0.447 nan 8.270 nan 0.000 0.494 178 I N 0.804 121.407 120.570 0.056 0.000 2.569 178 I HA 0.173 4.343 4.170 0.000 0.000 0.296 178 I C -0.464 175.686 176.117 0.054 0.000 1.028 178 I CA -0.822 60.516 61.300 0.062 0.000 1.082 178 I CB 1.918 39.969 38.000 0.085 0.000 1.264 178 I HN 0.433 nan 8.210 nan 0.000 0.429 179 Q N 6.057 125.886 119.800 0.048 0.000 2.311 179 Q HA 0.042 4.382 4.340 0.000 0.000 0.272 179 Q C 0.851 176.874 176.000 0.037 0.000 1.012 179 Q CA 0.242 56.067 55.803 0.036 0.000 0.891 179 Q CB 1.169 29.924 28.738 0.028 0.000 1.201 179 Q HN 0.647 nan 8.270 nan 0.000 0.391 180 R N 2.688 123.208 120.500 0.033 0.000 2.103 180 R HA -0.194 4.146 4.340 0.000 0.000 0.242 180 R C 1.271 177.584 176.300 0.022 0.000 1.142 180 R CA 1.843 57.963 56.100 0.034 0.000 0.960 180 R CB -0.079 30.239 30.300 0.030 0.000 0.858 180 R HN 0.675 nan 8.270 nan 0.000 0.439 181 A N 0.833 123.660 122.820 0.010 0.000 2.291 181 A HA -0.009 4.311 4.320 0.000 0.000 0.220 181 A C -0.113 177.466 177.584 -0.009 0.000 1.262 181 A CA -0.078 51.954 52.037 -0.009 0.000 0.867 181 A CB -0.309 18.684 19.000 -0.012 0.000 0.888 181 A HN 0.354 nan 8.150 nan 0.000 0.487 182 D N 0.423 120.830 120.400 0.011 0.000 2.371 182 D HA 0.125 4.765 4.640 0.000 0.000 0.256 182 D C -1.533 174.770 176.300 0.005 0.000 1.193 182 D CA -1.630 52.379 54.000 0.015 0.000 0.881 182 D CB 1.144 41.970 40.800 0.044 0.000 1.143 182 D HN -0.035 nan 8.370 nan 0.000 0.473 183 P HA -0.285 nan 4.420 nan 0.000 0.227 183 P C 1.416 178.717 177.300 0.001 0.000 1.141 183 P CA 1.316 64.400 63.100 -0.026 0.000 0.964 183 P CB 0.218 31.890 31.700 -0.047 0.000 0.784 184 V N -1.445 118.444 119.914 -0.041 0.000 2.809 184 V HA -0.118 4.003 4.120 0.000 0.000 0.256 184 V C 2.318 178.441 176.094 0.047 0.000 1.080 184 V CA 1.712 63.967 62.300 -0.075 0.000 1.102 184 V CB -1.668 29.934 31.823 -0.369 0.000 0.705 184 V HN 0.140 nan 8.190 nan 0.000 0.475 185 A N 0.028 122.885 122.820 0.061 0.000 2.015 185 A HA -0.023 4.297 4.320 0.000 0.000 0.219 185 A C 2.163 179.803 177.584 0.093 0.000 1.163 185 A CA 1.362 53.452 52.037 0.088 0.000 0.646 185 A CB -0.283 18.760 19.000 0.071 0.000 0.806 185 A HN 0.524 nan 8.150 nan 0.000 0.448 186 L N -2.840 118.433 121.223 0.083 0.000 2.145 186 L HA -0.032 4.308 4.340 0.000 0.000 0.201 186 L C 2.434 179.445 176.870 0.235 0.000 1.075 186 L CA 1.118 56.006 54.840 0.080 0.000 0.773 186 L CB -0.731 41.278 42.059 -0.084 0.000 0.936 186 L HN 0.483 nan 8.230 nan 0.000 0.451 187 Y N 0.892 121.258 120.300 0.110 0.000 2.365 187 Y HA -0.192 4.358 4.550 0.000 0.000 0.287 187 Y C 1.692 177.647 175.900 0.092 0.000 1.162 187 Y CA 1.392 59.572 58.100 0.134 0.000 1.260 187 Y CB 0.050 38.534 38.460 0.039 0.000 0.976 187 Y HN 0.086 nan 8.280 nan 0.000 0.548 188 L N -0.812 120.502 121.223 0.152 0.000 3.016 188 L HA 0.345 4.685 4.340 0.000 0.000 0.267 188 L C 1.037 177.948 176.870 0.069 0.000 1.182 188 L CA 0.050 54.927 54.840 0.062 0.000 0.997 188 L CB 0.087 42.212 42.059 0.110 0.000 1.354 188 L HN 0.140 nan 8.230 nan 0.000 0.569 189 G N 2.393 111.262 108.800 0.114 0.000 2.172 189 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 189 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 189 G C -0.101 174.855 174.900 0.094 0.000 0.743 189 G CA 0.249 45.421 45.100 0.119 0.000 1.146 189 G HN 0.235 nan 8.290 nan 0.000 0.327 190 L N 0.612 121.890 121.223 0.092 0.000 2.448 190 L HA 0.742 5.082 4.340 0.000 0.000 0.258 190 L C 0.858 177.777 176.870 0.081 0.000 1.104 190 L CA -0.888 54.006 54.840 0.089 0.000 0.800 190 L CB 0.984 43.099 42.059 0.092 0.000 1.241 190 L HN 0.304 nan 8.230 nan 0.000 0.472 191 K N -0.131 120.316 120.400 0.078 0.000 2.443 191 K HA 0.360 4.680 4.320 0.000 0.000 0.251 191 K C -0.872 175.764 176.600 0.060 0.000 0.972 191 K CA -1.074 55.254 56.287 0.068 0.000 0.833 191 K CB 2.222 34.763 32.500 0.069 0.000 1.317 191 K HN 0.395 nan 8.250 nan 0.000 0.441 192 R N 0.880 121.411 120.500 0.051 0.000 2.723 192 R HA -0.057 4.283 4.340 0.000 0.000 0.358 192 R C 0.302 176.629 176.300 0.044 0.000 0.966 192 R CA 1.614 57.741 56.100 0.045 0.000 1.022 192 R CB -0.889 29.433 30.300 0.037 0.000 0.945 192 R HN 0.931 nan 8.270 nan 0.000 0.420 193 G N 3.146 111.974 108.800 0.047 0.000 3.465 193 G HA2 -0.202 3.758 3.960 0.000 0.000 0.196 193 G HA3 -0.202 3.758 3.960 0.000 0.000 0.196 193 G C -0.345 174.586 174.900 0.051 0.000 1.170 193 G CA -0.448 44.678 45.100 0.044 0.000 0.887 193 G HN 0.572 nan 8.290 nan 0.000 0.444 194 E N 0.675 120.913 120.200 0.063 0.000 2.437 194 E HA 0.376 4.726 4.350 0.000 0.000 0.263 194 E C -0.232 176.415 176.600 0.078 0.000 1.030 194 E CA 0.472 56.917 56.400 0.076 0.000 0.934 194 E CB 1.675 31.435 29.700 0.099 0.000 0.943 194 E HN 0.221 nan 8.360 nan 0.000 0.444 195 V N 2.758 122.721 119.914 0.082 0.000 2.628 195 V HA 0.322 4.442 4.120 0.000 0.000 0.306 195 V C 0.014 176.164 176.094 0.093 0.000 1.045 195 V CA -0.800 61.555 62.300 0.092 0.000 0.905 195 V CB 1.949 33.833 31.823 0.103 0.000 0.997 195 V HN 0.360 nan 8.190 nan 0.000 0.436 196 V N 3.137 123.099 119.914 0.081 0.000 2.581 196 V HA 0.456 4.576 4.120 0.000 0.000 0.303 196 V C 0.063 176.121 176.094 -0.059 0.000 1.041 196 V CA -0.855 61.473 62.300 0.047 0.000 0.907 196 V CB 1.942 33.818 31.823 0.087 0.000 0.994 196 V HN 0.890 nan 8.190 nan 0.000 0.442 197 K N 4.991 125.303 120.400 -0.147 0.000 2.403 197 K HA 0.426 4.746 4.320 0.000 0.000 0.235 197 K C -0.297 176.070 176.600 -0.389 0.000 1.142 197 K CA -0.438 55.606 56.287 -0.404 0.000 1.114 197 K CB -0.056 32.175 32.500 -0.448 0.000 1.777 197 K HN 0.669 nan 8.250 nan 0.000 0.424 198 I N 4.423 124.755 120.570 -0.398 0.000 2.872 198 I HA -0.083 4.087 4.170 0.000 0.000 0.287 198 I C 0.184 176.101 176.117 -0.332 0.000 1.197 198 I CA 0.663 61.717 61.300 -0.411 0.000 1.390 198 I CB -0.133 37.605 38.000 -0.437 0.000 1.400 198 I HN 0.388 nan 8.210 nan 0.000 0.544 199 I N 7.853 128.284 120.570 -0.232 0.000 2.371 199 I HA 0.295 4.465 4.170 0.000 0.000 0.282 199 I C 0.561 176.621 176.117 -0.095 0.000 1.031 199 I CA -0.507 60.683 61.300 -0.184 0.000 1.180 199 I CB 0.516 38.428 38.000 -0.147 0.000 1.336 199 I HN 0.692 nan 8.210 nan 0.000 0.467 200 R N 5.549 126.012 120.500 -0.063 0.000 2.810 200 R HA 0.613 4.953 4.340 0.000 0.000 0.245 200 R C -0.796 175.532 176.300 0.048 0.000 1.168 200 R CA -1.013 55.093 56.100 0.011 0.000 1.096 200 R CB 1.196 31.525 30.300 0.049 0.000 1.259 200 R HN 0.116 nan 8.270 nan 0.000 0.518 201 K N 0.823 121.252 120.400 0.049 0.000 2.156 201 K HA 0.268 4.588 4.320 0.000 0.000 0.271 201 K C -0.875 175.764 176.600 0.064 0.000 0.995 201 K CA -0.424 55.892 56.287 0.048 0.000 0.890 201 K CB 1.779 34.293 32.500 0.025 0.000 1.073 201 K HN 0.621 nan 8.250 nan 0.000 0.454 202 S N 1.083 116.821 115.700 0.063 0.000 2.532 202 S HA 0.144 4.614 4.470 0.000 0.000 0.299 202 S C 0.569 175.178 174.600 0.016 0.000 1.105 202 S CA -0.709 57.517 58.200 0.043 0.000 1.018 202 S CB 0.815 64.049 63.200 0.056 0.000 1.021 202 S HN 0.595 nan 8.310 nan 0.000 0.483 203 E N 2.403 122.603 120.200 -0.000 0.000 2.511 203 E HA 0.007 4.357 4.350 0.000 0.000 0.196 203 E C 1.074 177.666 176.600 -0.013 0.000 1.066 203 E CA 0.619 57.015 56.400 -0.005 0.000 0.871 203 E CB 0.024 29.719 29.700 -0.008 0.000 0.863 203 E HN 0.501 nan 8.360 nan 0.000 0.520 204 T N 0.136 114.677 114.554 -0.022 0.000 3.004 204 T HA 0.023 4.373 4.350 0.000 0.000 0.243 204 T C 0.465 175.157 174.700 -0.013 0.000 1.020 204 T CA 0.834 62.916 62.100 -0.030 0.000 1.145 204 T CB 0.192 69.021 68.868 -0.066 0.000 0.876 204 T HN 0.287 nan 8.240 nan 0.000 0.449 205 S N -0.251 115.450 115.700 0.001 0.000 2.750 205 S HA 0.571 5.041 4.470 0.000 0.000 0.276 205 S C 1.279 175.904 174.600 0.042 0.000 1.165 205 S CA -0.102 58.113 58.200 0.024 0.000 1.047 205 S CB 1.087 64.310 63.200 0.039 0.000 1.056 205 S HN 0.371 nan 8.310 nan 0.000 0.481 206 G N 3.785 112.604 108.800 0.032 0.000 2.917 206 G HA2 -0.294 3.666 3.960 0.000 0.000 0.249 206 G HA3 -0.294 3.666 3.960 0.000 0.000 0.249 206 G C 0.593 175.523 174.900 0.050 0.000 1.101 206 G CA 1.080 46.200 45.100 0.033 0.000 0.732 206 G HN 0.805 nan 8.290 nan 0.000 0.650 207 R N -1.576 118.963 120.500 0.065 0.000 2.758 207 R HA 0.582 4.922 4.340 0.000 0.000 0.265 207 R C -1.491 174.909 176.300 0.166 0.000 1.016 207 R CA -0.795 55.352 56.100 0.079 0.000 1.040 207 R CB 1.726 32.051 30.300 0.043 0.000 1.152 207 R HN 0.312 nan 8.270 nan 0.000 0.503 208 Y N 0.154 120.454 120.300 0.001 0.000 2.283 208 Y HA 0.335 4.885 4.550 0.000 0.000 0.329 208 Y C -0.951 174.953 175.900 0.006 0.000 1.181 208 Y CA -0.699 57.408 58.100 0.013 0.000 1.283 208 Y CB 0.492 38.959 38.460 0.013 0.000 1.186 208 Y HN 0.911 nan 8.280 nan 0.000 0.436 209 A N 3.002 125.582 122.820 -0.401 0.000 2.504 209 A HA 0.581 4.901 4.320 0.000 0.000 0.242 209 A C 0.289 177.414 177.584 -0.765 0.000 1.100 209 A CA 1.050 52.818 52.037 -0.447 0.000 0.786 209 A CB 0.145 19.051 19.000 -0.156 0.000 1.050 209 A HN 1.273 nan 8.150 nan 0.000 0.512 210 S N -1.556 113.830 115.700 -0.523 0.000 2.633 210 S HA 0.618 5.088 4.470 0.000 0.000 0.271 210 S C -1.849 172.609 174.600 -0.237 0.000 1.112 210 S CA -0.627 57.437 58.200 -0.226 0.000 0.828 210 S CB 0.291 63.307 63.200 -0.307 0.000 1.086 210 S HN 0.870 nan 8.310 nan 0.000 0.461 211 Y N 0.772 121.022 120.300 -0.083 0.000 2.715 211 Y HA 0.810 5.360 4.550 0.000 0.000 0.331 211 Y C 0.157 176.037 175.900 -0.033 0.000 1.197 211 Y CA -1.014 57.054 58.100 -0.054 0.000 1.079 211 Y CB 1.272 39.722 38.460 -0.016 0.000 1.298 211 Y HN 0.662 nan 8.280 nan 0.000 0.477 212 R N 1.214 121.803 120.500 0.149 0.000 2.572 212 R HA 0.378 4.718 4.340 0.000 0.000 0.273 212 R C -1.318 175.038 176.300 0.092 0.000 1.168 212 R CA -0.427 55.727 56.100 0.091 0.000 1.021 212 R CB 2.757 33.082 30.300 0.042 0.000 1.249 212 R HN 0.818 nan 8.270 nan 0.000 0.423 213 I N 0.758 121.376 120.570 0.081 0.000 3.432 213 I HA 0.327 4.497 4.170 0.000 0.000 0.291 213 I C -0.345 175.811 176.117 0.066 0.000 1.127 213 I CA -0.411 60.932 61.300 0.071 0.000 0.962 213 I CB 1.320 39.354 38.000 0.057 0.000 1.550 213 I HN 0.641 nan 8.210 nan 0.000 0.736 214 C N 6.112 125.449 119.300 0.061 0.000 2.316 214 C HA 0.532 4.992 4.460 0.000 0.000 0.324 214 C C 0.010 175.028 174.990 0.048 0.000 1.226 214 C CA -0.857 58.196 59.018 0.059 0.000 1.450 214 C CB -0.017 27.763 27.740 0.066 0.000 2.123 214 C HN 0.684 nan 8.230 nan 0.000 0.454 215 M N 0.000 119.626 119.600 0.043 0.000 2.572 215 M HA 0.000 4.480 4.480 0.000 0.000 0.227 215 M CA 0.000 55.321 55.300 0.036 0.000 0.988 215 M CB 0.000 32.619 32.600 0.031 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411