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 1jts_1_F DATA FIRST_RESID 13 DATA SEQUENCE NLLYTRNDVS DSEKKATVEL LNRQVIQFID LSLITKQAHW NMRGANFIAV DATA SEQUENCE HEMLDGFRTA LICHLATMAE RAVQLGGVAL GTTQVINSKT PLKSYPLDIH DATA SEQUENCE NVQDHLKELA DRYAIVANDV RKAIGEAKDD DTADILTAAS RDLDKFLWFI DATA SEQUENCE ESNIE 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.519 175.510 0.015 0.000 1.280 13 N CA 0.000 53.057 53.050 0.011 0.000 0.885 13 N CB 0.000 38.495 38.487 0.013 0.000 1.341 14 L N 1.048 122.280 121.223 0.015 0.000 2.463 14 L HA -0.057 4.283 4.340 0.000 0.000 0.300 14 L C -0.099 176.789 176.870 0.030 0.000 1.315 14 L CA 0.370 55.220 54.840 0.017 0.000 0.824 14 L CB -0.129 41.940 42.059 0.017 0.000 1.058 14 L HN 0.393 nan 8.230 nan 0.000 0.588 15 L N 0.041 121.281 121.223 0.029 0.000 2.319 15 L HA 0.354 4.694 4.340 0.000 0.000 0.267 15 L C -0.280 176.631 176.870 0.068 0.000 1.011 15 L CA -0.448 54.421 54.840 0.049 0.000 0.818 15 L CB 1.459 43.534 42.059 0.025 0.000 1.316 15 L HN 0.427 nan 8.230 nan 0.000 0.432 16 Y N 0.994 121.291 120.300 -0.004 0.000 2.411 16 Y HA 0.341 4.891 4.550 0.000 0.000 0.333 16 Y C 0.205 176.102 175.900 -0.005 0.000 1.186 16 Y CA 0.701 58.798 58.100 -0.004 0.000 1.381 16 Y CB 1.007 39.464 38.460 -0.004 0.000 1.273 16 Y HN 0.649 nan 8.280 nan 0.000 0.546 17 T N 5.745 119.652 114.554 -1.079 0.000 3.047 17 T HA 0.269 4.619 4.350 0.000 0.000 0.340 17 T C 0.068 174.277 174.700 -0.818 0.000 1.421 17 T CA -0.825 60.781 62.100 -0.823 0.000 1.090 17 T CB 1.079 69.744 68.868 -0.339 0.000 1.292 17 T HN 0.842 nan 8.240 nan 0.000 0.480 18 R N 1.950 122.126 120.500 -0.541 0.000 2.357 18 R HA 0.058 4.398 4.340 0.000 0.000 0.202 18 R C 0.875 177.086 176.300 -0.147 0.000 1.047 18 R CA 0.010 55.965 56.100 -0.242 0.000 1.034 18 R CB -0.095 30.145 30.300 -0.099 0.000 0.875 18 R HN 0.408 nan 8.270 nan 0.000 0.473 19 N N 2.880 121.477 118.700 -0.170 0.000 2.416 19 N HA -0.092 4.648 4.740 0.000 0.000 0.271 19 N C -0.219 175.245 175.510 -0.077 0.000 1.245 19 N CA 0.287 53.275 53.050 -0.103 0.000 0.940 19 N CB 0.611 39.038 38.487 -0.101 0.000 1.175 19 N HN 0.173 nan 8.380 nan 0.000 0.483 20 D N 3.184 123.556 120.400 -0.046 0.000 2.652 20 D HA -0.027 4.613 4.640 0.000 0.000 0.247 20 D C -0.175 176.113 176.300 -0.020 0.000 1.232 20 D CA -0.172 53.813 54.000 -0.024 0.000 0.863 20 D CB -0.314 40.479 40.800 -0.011 0.000 1.023 20 D HN 0.016 nan 8.370 nan 0.000 0.474 21 V N 1.508 121.405 119.914 -0.028 0.000 2.498 21 V HA 0.118 4.238 4.120 0.000 0.000 0.279 21 V C 0.908 176.994 176.094 -0.014 0.000 1.048 21 V CA -0.857 61.430 62.300 -0.022 0.000 0.967 21 V CB 1.253 33.060 31.823 -0.027 0.000 0.988 21 V HN 0.463 nan 8.190 nan 0.000 0.473 22 S N 2.477 118.171 115.700 -0.009 0.000 2.573 22 S HA -0.055 4.415 4.470 0.000 0.000 0.297 22 S C 0.729 175.327 174.600 -0.003 0.000 1.280 22 S CA -0.109 58.089 58.200 -0.003 0.000 1.061 22 S CB 0.224 63.422 63.200 -0.003 0.000 0.812 22 S HN 0.760 nan 8.310 nan 0.000 0.500 23 D N 2.387 122.789 120.400 0.003 0.000 2.158 23 D HA -0.109 4.531 4.640 0.000 0.000 0.197 23 D C 1.993 178.293 176.300 0.000 0.000 0.995 23 D CA 1.776 55.779 54.000 0.004 0.000 0.846 23 D CB -0.304 40.503 40.800 0.012 0.000 0.941 23 D HN 0.585 nan 8.370 nan 0.000 0.456 24 S N -0.364 115.336 115.700 -0.001 0.000 2.345 24 S HA -0.187 4.283 4.470 0.000 0.000 0.220 24 S C 1.868 176.464 174.600 -0.006 0.000 1.031 24 S CA 1.234 59.433 58.200 -0.003 0.000 0.996 24 S CB -0.198 63.001 63.200 -0.002 0.000 0.882 24 S HN 0.091 nan 8.310 nan 0.000 0.445 25 E N 1.423 121.618 120.200 -0.008 0.000 2.065 25 E HA -0.182 4.168 4.350 0.000 0.000 0.201 25 E C 1.994 178.586 176.600 -0.014 0.000 1.016 25 E CA 1.761 58.154 56.400 -0.012 0.000 0.818 25 E CB -0.284 29.409 29.700 -0.012 0.000 0.749 25 E HN 0.501 nan 8.360 nan 0.000 0.453 26 K N 0.158 120.549 120.400 -0.015 0.000 2.000 26 K HA -0.226 4.094 4.320 0.000 0.000 0.218 26 K C 2.309 178.899 176.600 -0.016 0.000 1.053 26 K CA 2.101 58.377 56.287 -0.018 0.000 0.946 26 K CB -0.292 32.198 32.500 -0.018 0.000 0.723 26 K HN 0.062 nan 8.250 nan 0.000 0.446 27 K N 0.330 120.723 120.400 -0.011 0.000 2.074 27 K HA -0.195 4.125 4.320 0.000 0.000 0.209 27 K C 2.274 178.867 176.600 -0.011 0.000 1.048 27 K CA 1.386 57.667 56.287 -0.009 0.000 0.926 27 K CB -0.264 32.234 32.500 -0.004 0.000 0.713 27 K HN 0.218 nan 8.250 nan 0.000 0.444 28 A N 1.123 123.936 122.820 -0.011 0.000 1.851 28 A HA -0.212 4.108 4.320 0.000 0.000 0.216 28 A C 2.334 179.908 177.584 -0.016 0.000 1.195 28 A CA 2.389 54.418 52.037 -0.012 0.000 0.622 28 A CB -1.226 17.767 19.000 -0.012 0.000 0.831 28 A HN 0.295 nan 8.150 nan 0.000 0.444 29 T N -0.156 114.386 114.554 -0.020 0.000 2.652 29 T HA -0.154 4.196 4.350 0.000 0.000 0.267 29 T C 1.873 176.556 174.700 -0.028 0.000 1.039 29 T CA 1.727 63.812 62.100 -0.025 0.000 1.153 29 T CB -0.654 68.197 68.868 -0.028 0.000 0.863 29 T HN 0.149 nan 8.240 nan 0.000 0.428 30 V N 1.995 121.894 119.914 -0.025 0.000 2.370 30 V HA -0.200 3.920 4.120 0.000 0.000 0.252 30 V C 2.623 178.703 176.094 -0.023 0.000 1.068 30 V CA 1.721 64.006 62.300 -0.025 0.000 1.061 30 V CB -0.605 31.206 31.823 -0.020 0.000 0.656 30 V HN 0.481 nan 8.190 nan 0.000 0.455 31 E N -0.335 119.854 120.200 -0.018 0.000 2.072 31 E HA -0.140 4.210 4.350 0.000 0.000 0.190 31 E C 2.093 178.683 176.600 -0.017 0.000 0.982 31 E CA 0.803 57.195 56.400 -0.014 0.000 0.803 31 E CB -0.568 29.126 29.700 -0.010 0.000 0.755 31 E HN 0.498 nan 8.360 nan 0.000 0.453 32 L N 1.024 122.235 121.223 -0.021 0.000 2.046 32 L HA -0.115 4.225 4.340 0.000 0.000 0.208 32 L C 2.165 179.013 176.870 -0.036 0.000 1.077 32 L CA 1.465 56.291 54.840 -0.025 0.000 0.747 32 L CB -0.685 41.358 42.059 -0.027 0.000 0.896 32 L HN 0.045 nan 8.230 nan 0.000 0.432 33 L N -0.556 120.639 121.223 -0.047 0.000 2.005 33 L HA -0.204 4.136 4.340 0.000 0.000 0.207 33 L C 2.392 179.224 176.870 -0.063 0.000 1.072 33 L CA 1.419 56.217 54.840 -0.070 0.000 0.744 33 L CB -0.915 41.103 42.059 -0.069 0.000 0.895 33 L HN 0.347 nan 8.230 nan 0.000 0.433 34 N N 0.044 118.720 118.700 -0.040 0.000 2.258 34 N HA -0.206 4.534 4.740 0.000 0.000 0.187 34 N C 1.924 177.426 175.510 -0.014 0.000 1.012 34 N CA 1.153 54.187 53.050 -0.026 0.000 0.870 34 N CB -0.135 38.343 38.487 -0.016 0.000 0.977 34 N HN 0.308 nan 8.380 nan 0.000 0.434 35 R N 0.698 121.191 120.500 -0.012 0.000 2.070 35 R HA -0.072 4.268 4.340 0.000 0.000 0.232 35 R C 2.105 178.420 176.300 0.024 0.000 1.138 35 R CA 1.185 57.289 56.100 0.007 0.000 0.936 35 R CB -0.004 30.299 30.300 0.005 0.000 0.839 35 R HN 0.222 nan 8.270 nan 0.000 0.429 36 Q N 0.113 119.915 119.800 0.002 0.000 2.061 36 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 36 Q C 2.282 178.297 176.000 0.024 0.000 0.984 36 Q CA 1.456 57.272 55.803 0.021 0.000 0.846 36 Q CB -0.652 27.993 28.738 -0.156 0.000 0.902 36 Q HN 0.218 nan 8.270 nan 0.000 0.421 37 V N 1.632 121.504 119.914 -0.071 0.000 2.250 37 V HA -0.294 3.826 4.120 0.000 0.000 0.250 37 V C 2.419 178.550 176.094 0.062 0.000 1.060 37 V CA 1.894 64.172 62.300 -0.037 0.000 1.030 37 V CB -0.679 31.118 31.823 -0.044 0.000 0.643 37 V HN 0.291 nan 8.190 nan 0.000 0.445 38 I N -0.589 120.012 120.570 0.051 0.000 2.163 38 I HA -0.347 3.823 4.170 0.000 0.000 0.243 38 I C 2.656 178.823 176.117 0.084 0.000 1.085 38 I CA 2.117 63.451 61.300 0.057 0.000 1.347 38 I CB -0.451 37.572 38.000 0.039 0.000 1.044 38 I HN 0.411 nan 8.210 nan 0.000 0.408 39 Q N 0.550 120.421 119.800 0.118 0.000 2.084 39 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 39 Q C 2.257 178.326 176.000 0.116 0.000 0.978 39 Q CA 1.862 57.733 55.803 0.112 0.000 0.844 39 Q CB -0.031 28.793 28.738 0.144 0.000 0.898 39 Q HN 0.330 nan 8.270 nan 0.000 0.426 40 F N 0.527 120.444 119.950 -0.054 0.000 2.113 40 F HA -0.141 4.386 4.527 0.000 0.000 0.297 40 F C 2.112 177.884 175.800 -0.046 0.000 1.103 40 F CA 0.917 58.881 58.000 -0.060 0.000 1.248 40 F CB -0.407 38.576 39.000 -0.029 0.000 0.999 40 F HN 0.084 nan 8.300 nan 0.000 0.475 41 I N -0.032 120.642 120.570 0.174 0.000 2.194 41 I HA -0.350 3.820 4.170 0.000 0.000 0.246 41 I C 2.195 178.333 176.117 0.035 0.000 1.093 41 I CA 1.989 63.340 61.300 0.085 0.000 1.355 41 I CB -0.464 37.575 38.000 0.065 0.000 1.046 41 I HN 0.118 nan 8.210 nan 0.000 0.413 42 D N 0.669 121.084 120.400 0.025 0.000 2.144 42 D HA -0.171 4.469 4.640 0.000 0.000 0.200 42 D C 1.991 178.262 176.300 -0.049 0.000 0.978 42 D CA 0.839 54.838 54.000 -0.001 0.000 0.833 42 D CB 0.032 40.839 40.800 0.011 0.000 0.961 42 D HN 0.120 nan 8.370 nan 0.000 0.470 43 L N 0.485 121.642 121.223 -0.110 0.000 2.046 43 L HA -0.133 4.207 4.340 0.000 0.000 0.208 43 L C 2.369 179.139 176.870 -0.167 0.000 1.077 43 L CA 2.276 56.983 54.840 -0.222 0.000 0.747 43 L CB -1.085 40.689 42.059 -0.475 0.000 0.896 43 L HN 0.178 nan 8.230 nan 0.000 0.432 44 S N -0.959 114.675 115.700 -0.109 0.000 2.356 44 S HA -0.225 4.245 4.470 0.000 0.000 0.223 44 S C 2.121 176.655 174.600 -0.109 0.000 1.032 44 S CA 1.559 59.716 58.200 -0.073 0.000 1.005 44 S CB -1.146 62.043 63.200 -0.018 0.000 0.867 44 S HN 0.475 nan 8.310 nan 0.000 0.449 45 L N 0.793 121.969 121.223 -0.079 0.000 2.042 45 L HA -0.083 4.257 4.340 0.000 0.000 0.210 45 L C 2.666 179.451 176.870 -0.141 0.000 1.076 45 L CA 1.503 56.294 54.840 -0.081 0.000 0.749 45 L CB -0.573 41.477 42.059 -0.015 0.000 0.893 45 L HN 0.356 nan 8.230 nan 0.000 0.432 46 I N -0.869 119.617 120.570 -0.140 0.000 2.202 46 I HA -0.275 3.895 4.170 0.000 0.000 0.242 46 I C 2.474 178.393 176.117 -0.330 0.000 1.091 46 I CA 1.513 62.669 61.300 -0.240 0.000 1.368 46 I CB -0.520 37.386 38.000 -0.155 0.000 1.058 46 I HN 0.267 nan 8.210 nan 0.000 0.410 47 T N 0.612 115.051 114.554 -0.192 0.000 2.699 47 T HA -0.204 4.146 4.350 0.000 0.000 0.268 47 T C 2.002 176.494 174.700 -0.347 0.000 1.036 47 T CA 1.199 63.201 62.100 -0.163 0.000 1.147 47 T CB -0.155 68.695 68.868 -0.030 0.000 0.862 47 T HN 0.134 nan 8.240 nan 0.000 0.446 48 K N 0.758 120.866 120.400 -0.486 0.000 2.097 48 K HA -0.043 4.277 4.320 0.000 0.000 0.205 48 K C 2.462 178.547 176.600 -0.858 0.000 1.050 48 K CA 1.150 56.898 56.287 -0.898 0.000 0.938 48 K CB -0.368 31.459 32.500 -1.122 0.000 0.718 48 K HN 0.337 nan 8.250 nan 0.000 0.442 49 Q N 0.610 120.145 119.800 -0.441 0.000 2.020 49 Q HA -0.080 4.261 4.340 0.000 0.000 0.202 49 Q C 1.817 177.738 176.000 -0.133 0.000 0.982 49 Q CA 2.173 57.912 55.803 -0.107 0.000 0.838 49 Q CB -0.363 28.304 28.738 -0.118 0.000 0.899 49 Q HN 0.231 nan 8.270 nan 0.000 0.423 50 A N -0.349 122.259 122.820 -0.354 0.000 1.858 50 A HA -0.239 4.081 4.320 0.000 0.000 0.216 50 A C 2.037 179.421 177.584 -0.333 0.000 1.190 50 A CA 1.924 53.718 52.037 -0.405 0.000 0.617 50 A CB -1.369 17.488 19.000 -0.238 0.000 0.827 50 A HN 0.767 nan 8.150 nan 0.000 0.443 51 H N -1.808 117.058 119.070 -0.339 0.000 2.321 51 H HA -0.248 4.308 4.556 0.000 0.000 0.295 51 H C 1.822 177.183 175.328 0.055 0.000 1.102 51 H CA 2.592 58.479 56.048 -0.270 0.000 1.266 51 H CB -0.278 29.171 29.762 -0.523 0.000 1.363 51 H HN 0.613 nan 8.280 nan 0.000 0.492 52 W N 0.724 121.996 121.300 -0.046 0.000 2.381 52 W HA -0.006 4.654 4.660 0.000 0.000 0.301 52 W C 1.234 177.763 176.519 0.015 0.000 1.205 52 W CA 0.875 58.211 57.345 -0.016 0.000 1.285 52 W CB -0.552 28.945 29.460 0.061 0.000 1.133 52 W HN 0.385 nan 8.180 nan 0.000 0.521 53 N N 0.291 119.123 118.700 0.219 0.000 2.251 53 N HA 0.059 4.799 4.740 0.000 0.000 0.217 53 N C 0.452 176.063 175.510 0.168 0.000 1.124 53 N CA 0.185 53.349 53.050 0.191 0.000 0.843 53 N CB -0.004 38.628 38.487 0.241 0.000 1.024 53 N HN 0.213 nan 8.380 nan 0.000 0.501 54 M N -0.360 119.292 119.600 0.087 0.000 2.359 54 M HA 0.513 4.993 4.480 0.000 0.000 0.322 54 M C -0.338 176.101 176.300 0.231 0.000 1.166 54 M CA -0.254 55.182 55.300 0.226 0.000 1.067 54 M CB 1.479 34.190 32.600 0.185 0.000 1.523 54 M HN -0.236 nan 8.290 nan 0.000 0.467 55 R N 0.111 120.731 120.500 0.200 0.000 2.710 55 R HA 0.817 5.157 4.340 0.000 0.000 0.270 55 R C -0.676 175.667 176.300 0.073 0.000 1.021 55 R CA -0.230 55.855 56.100 -0.025 0.000 0.889 55 R CB 2.321 32.579 30.300 -0.071 0.000 1.243 55 R HN 1.173 nan 8.270 nan 0.000 0.464 56 G N 0.384 109.191 108.800 0.012 0.000 2.352 56 G HA2 0.204 4.164 3.960 0.000 0.000 0.324 56 G HA3 0.204 4.164 3.960 0.000 0.000 0.324 56 G C -1.144 173.812 174.900 0.095 0.000 1.249 56 G CA -0.558 44.575 45.100 0.055 0.000 1.053 56 G HN 0.773 nan 8.290 nan 0.000 0.492 57 A N -0.241 122.622 122.820 0.073 0.000 2.540 57 A HA 0.497 4.817 4.320 0.000 0.000 0.239 57 A C 1.294 178.928 177.584 0.082 0.000 1.061 57 A CA 1.731 53.807 52.037 0.064 0.000 0.758 57 A CB -0.250 18.774 19.000 0.040 0.000 0.991 57 A HN 2.591 nan 8.150 nan 0.000 0.502 58 N N 0.016 118.755 118.700 0.065 0.000 2.725 58 N HA -0.259 4.482 4.740 0.000 0.000 0.249 58 N C 0.038 175.580 175.510 0.054 0.000 1.103 58 N CA 1.479 54.550 53.050 0.034 0.000 0.707 58 N CB -1.808 36.676 38.487 -0.005 0.000 1.043 58 N HN 0.811 nan 8.380 nan 0.000 0.553 59 F N 0.393 120.331 119.950 -0.021 0.000 2.031 59 F HA -0.115 4.412 4.527 0.000 0.000 0.295 59 F C 2.089 177.881 175.800 -0.014 0.000 1.133 59 F CA 1.811 59.798 58.000 -0.021 0.000 1.188 59 F CB -0.612 38.361 39.000 -0.045 0.000 0.974 59 F HN 0.195 nan 8.300 nan 0.000 0.473 60 I N 1.351 121.668 120.570 -0.422 0.000 2.118 60 I HA -0.279 3.891 4.170 0.000 0.000 0.241 60 I C 2.478 178.391 176.117 -0.339 0.000 1.070 60 I CA 1.857 62.834 61.300 -0.539 0.000 1.327 60 I CB -1.230 36.704 38.000 -0.109 0.000 1.034 60 I HN 0.315 nan 8.210 nan 0.000 0.405 61 A N -0.552 122.143 122.820 -0.209 0.000 1.883 61 A HA -0.178 4.143 4.320 0.000 0.000 0.217 61 A C 2.382 179.825 177.584 -0.234 0.000 1.186 61 A CA 2.364 54.288 52.037 -0.189 0.000 0.624 61 A CB -1.307 17.601 19.000 -0.154 0.000 0.822 61 A HN 0.348 nan 8.150 nan 0.000 0.444 62 V N -0.191 119.587 119.914 -0.227 0.000 2.358 62 V HA -0.267 3.853 4.120 0.000 0.000 0.246 62 V C 2.491 178.434 176.094 -0.252 0.000 1.047 62 V CA 2.075 64.241 62.300 -0.222 0.000 1.035 62 V CB -1.063 30.682 31.823 -0.130 0.000 0.658 62 V HN 0.804 nan 8.190 nan 0.000 0.452 63 H N 0.815 119.622 119.070 -0.438 0.000 2.289 63 H HA -0.214 4.342 4.556 0.000 0.000 0.296 63 H C 2.314 177.538 175.328 -0.174 0.000 1.091 63 H CA 2.437 58.232 56.048 -0.421 0.000 1.274 63 H CB 0.169 29.334 29.762 -0.996 0.000 1.364 63 H HN 0.574 nan 8.280 nan 0.000 0.490 64 E N 0.201 120.257 120.200 -0.239 0.000 2.072 64 E HA -0.150 4.200 4.350 0.000 0.000 0.190 64 E C 2.551 178.932 176.600 -0.364 0.000 0.982 64 E CA 0.691 56.942 56.400 -0.249 0.000 0.803 64 E CB -0.097 29.511 29.700 -0.153 0.000 0.755 64 E HN 0.470 nan 8.360 nan 0.000 0.453 65 M N 0.870 120.225 119.600 -0.408 0.000 2.082 65 M HA -0.224 4.256 4.480 0.000 0.000 0.258 65 M C 1.967 177.667 176.300 -1.001 0.000 1.069 65 M CA 1.384 56.317 55.300 -0.611 0.000 1.102 65 M CB -0.019 32.252 32.600 -0.547 0.000 1.336 65 M HN 0.114 nan 8.290 nan 0.000 0.404 66 L N 1.059 121.812 121.223 -0.783 0.000 2.013 66 L HA -0.285 4.056 4.340 0.000 0.000 0.212 66 L C 2.231 178.713 176.870 -0.647 0.000 1.073 66 L CA 1.997 56.408 54.840 -0.715 0.000 0.753 66 L CB -1.476 40.356 42.059 -0.377 0.000 0.890 66 L HN 0.394 nan 8.230 nan 0.000 0.432 67 D N -0.784 119.227 120.400 -0.649 0.000 2.123 67 D HA -0.165 4.475 4.640 0.000 0.000 0.196 67 D C 2.083 178.148 176.300 -0.392 0.000 0.992 67 D CA 1.436 55.083 54.000 -0.588 0.000 0.833 67 D CB -0.102 40.368 40.800 -0.550 0.000 0.954 67 D HN 0.410 nan 8.370 nan 0.000 0.455 68 G N -0.092 108.462 108.800 -0.409 0.000 2.440 68 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 68 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 68 G C 1.472 176.266 174.900 -0.175 0.000 1.154 68 G CA 0.365 45.305 45.100 -0.266 0.000 0.767 68 G HN 0.178 nan 8.290 nan 0.000 0.552 69 F N 0.803 120.492 119.950 -0.434 0.000 2.102 69 F HA 0.044 4.571 4.527 0.000 0.000 0.298 69 F C 2.659 178.353 175.800 -0.177 0.000 1.105 69 F CA 0.900 58.552 58.000 -0.581 0.000 1.239 69 F CB -1.087 37.568 39.000 -0.575 0.000 0.991 69 F HN 0.071 nan 8.300 nan 0.000 0.474 70 R N -0.012 120.493 120.500 0.008 0.000 2.113 70 R HA -0.195 4.145 4.340 0.000 0.000 0.244 70 R C 2.124 178.431 176.300 0.012 0.000 1.142 70 R CA 2.294 58.378 56.100 -0.027 0.000 0.953 70 R CB -0.659 29.533 30.300 -0.179 0.000 0.860 70 R HN 0.233 nan 8.270 nan 0.000 0.438 71 T N 0.298 114.840 114.554 -0.019 0.000 2.720 71 T HA -0.138 4.212 4.350 0.000 0.000 0.268 71 T C 1.706 176.447 174.700 0.068 0.000 1.037 71 T CA 1.436 63.539 62.100 0.006 0.000 1.144 71 T CB -0.204 68.651 68.868 -0.022 0.000 0.864 71 T HN 0.468 nan 8.240 nan 0.000 0.444 72 A N 0.950 123.864 122.820 0.157 0.000 1.897 72 A HA 0.066 4.387 4.320 0.000 0.000 0.215 72 A C 2.153 179.935 177.584 0.330 0.000 1.181 72 A CA 0.922 53.111 52.037 0.252 0.000 0.620 72 A CB -0.721 18.615 19.000 0.561 0.000 0.821 72 A HN 0.316 nan 8.150 nan 0.000 0.443 73 L N 0.175 121.633 121.223 0.392 0.000 1.956 73 L HA -0.218 4.122 4.340 0.000 0.000 0.216 73 L C 2.466 179.527 176.870 0.320 0.000 1.073 73 L CA 1.920 57.005 54.840 0.408 0.000 0.762 73 L CB -0.898 41.298 42.059 0.229 0.000 0.889 73 L HN 0.434 nan 8.230 nan 0.000 0.433 74 I N -1.387 119.284 120.570 0.169 0.000 2.185 74 I HA -0.461 3.710 4.170 0.000 0.000 0.246 74 I C 2.843 178.994 176.117 0.057 0.000 1.088 74 I CA 1.617 62.975 61.300 0.097 0.000 1.347 74 I CB -0.547 37.480 38.000 0.045 0.000 1.041 74 I HN 0.539 nan 8.210 nan 0.000 0.415 75 C N 0.950 120.259 119.300 0.014 0.000 2.413 75 C HA -0.228 4.232 4.460 0.000 0.000 0.277 75 C C 2.941 177.867 174.990 -0.106 0.000 1.228 75 C CA 1.294 60.263 59.018 -0.081 0.000 1.731 75 C CB -1.229 26.408 27.740 -0.171 0.000 2.042 75 C HN 0.476 nan 8.230 nan 0.000 0.468 76 H N 0.461 119.563 119.070 0.053 0.000 2.290 76 H HA -0.130 4.426 4.556 0.000 0.000 0.298 76 H C 2.356 177.590 175.328 -0.156 0.000 1.087 76 H CA 2.014 58.043 56.048 -0.031 0.000 1.291 76 H CB -1.084 28.709 29.762 0.050 0.000 1.369 76 H HN 0.618 nan 8.280 nan 0.000 0.492 77 L N 0.634 121.868 121.223 0.018 0.000 1.978 77 L HA -0.261 4.079 4.340 0.000 0.000 0.218 77 L C 2.638 179.464 176.870 -0.074 0.000 1.075 77 L CA 2.009 56.795 54.840 -0.090 0.000 0.767 77 L CB -0.576 41.537 42.059 0.090 0.000 0.890 77 L HN 0.235 nan 8.230 nan 0.000 0.434 78 A N -0.832 121.971 122.820 -0.029 0.000 1.940 78 A HA -0.215 4.105 4.320 0.000 0.000 0.219 78 A C 2.186 179.741 177.584 -0.048 0.000 1.176 78 A CA 2.342 54.359 52.037 -0.033 0.000 0.631 78 A CB -1.152 17.834 19.000 -0.022 0.000 0.814 78 A HN 0.613 nan 8.150 nan 0.000 0.446 79 T N 0.092 114.613 114.554 -0.055 0.000 2.788 79 T HA -0.132 4.218 4.350 0.000 0.000 0.268 79 T C 1.907 176.566 174.700 -0.068 0.000 1.044 79 T CA 1.737 63.805 62.100 -0.054 0.000 1.139 79 T CB -0.300 68.543 68.868 -0.042 0.000 0.867 79 T HN 0.488 nan 8.240 nan 0.000 0.454 80 M N 0.918 120.456 119.600 -0.103 0.000 2.098 80 M HA 0.050 4.530 4.480 0.000 0.000 0.262 80 M C 2.959 179.206 176.300 -0.088 0.000 1.072 80 M CA 1.414 56.641 55.300 -0.122 0.000 1.133 80 M CB -0.572 31.902 32.600 -0.210 0.000 1.344 80 M HN 0.284 nan 8.290 nan 0.000 0.414 81 A N 0.674 123.447 122.820 -0.079 0.000 1.927 81 A HA -0.234 4.086 4.320 0.000 0.000 0.220 81 A C 1.936 179.494 177.584 -0.044 0.000 1.185 81 A CA 2.135 54.141 52.037 -0.053 0.000 0.639 81 A CB -0.871 18.105 19.000 -0.039 0.000 0.820 81 A HN 0.570 nan 8.150 nan 0.000 0.451 82 E N -1.369 118.805 120.200 -0.043 0.000 2.106 82 E HA -0.203 4.147 4.350 0.000 0.000 0.192 82 E C 2.305 178.881 176.600 -0.040 0.000 0.984 82 E CA 1.094 57.471 56.400 -0.037 0.000 0.806 82 E CB -0.098 29.581 29.700 -0.035 0.000 0.750 82 E HN 0.453 nan 8.360 nan 0.000 0.458 83 R N 1.259 121.731 120.500 -0.046 0.000 2.075 83 R HA -0.072 4.268 4.340 0.000 0.000 0.232 83 R C 1.932 178.206 176.300 -0.044 0.000 1.126 83 R CA 1.658 57.730 56.100 -0.046 0.000 0.963 83 R CB -0.797 29.472 30.300 -0.051 0.000 0.858 83 R HN 0.140 nan 8.270 nan 0.000 0.435 84 A N -0.154 122.639 122.820 -0.045 0.000 1.851 84 A HA -0.141 4.179 4.320 0.000 0.000 0.216 84 A C 2.347 179.910 177.584 -0.035 0.000 1.195 84 A CA 2.069 54.083 52.037 -0.039 0.000 0.622 84 A CB -1.038 17.939 19.000 -0.038 0.000 0.831 84 A HN 0.168 nan 8.150 nan 0.000 0.444 85 V N 0.118 120.013 119.914 -0.033 0.000 2.469 85 V HA -0.339 3.781 4.120 0.000 0.000 0.251 85 V C 2.583 178.655 176.094 -0.037 0.000 1.064 85 V CA 2.322 64.605 62.300 -0.030 0.000 1.066 85 V CB -1.031 30.777 31.823 -0.026 0.000 0.667 85 V HN 0.660 nan 8.190 nan 0.000 0.461 86 Q N -0.556 119.220 119.800 -0.041 0.000 2.224 86 Q HA -0.029 4.312 4.340 0.000 0.000 0.203 86 Q C 1.907 177.873 176.000 -0.056 0.000 0.970 86 Q CA 1.047 56.821 55.803 -0.048 0.000 0.865 86 Q CB -0.102 28.609 28.738 -0.045 0.000 0.922 86 Q HN 0.546 nan 8.270 nan 0.000 0.445 87 L N -0.825 120.368 121.223 -0.048 0.000 2.612 87 L HA 0.174 4.514 4.340 0.000 0.000 0.230 87 L C 0.965 177.808 176.870 -0.045 0.000 1.140 87 L CA 0.368 55.179 54.840 -0.048 0.000 0.896 87 L CB 0.067 42.102 42.059 -0.039 0.000 1.065 87 L HN 0.429 nan 8.230 nan 0.000 0.447 88 G N -0.480 108.293 108.800 -0.045 0.000 2.175 88 G HA2 -0.217 3.743 3.960 0.000 0.000 0.244 88 G HA3 -0.217 3.743 3.960 0.000 0.000 0.244 88 G C 0.549 175.438 174.900 -0.019 0.000 0.982 88 G CA -0.158 44.921 45.100 -0.034 0.000 0.641 88 G HN 0.497 nan 8.290 nan 0.000 0.527 89 G N -1.241 107.546 108.800 -0.020 0.000 2.510 89 G HA2 0.634 4.594 3.960 0.000 0.000 0.280 89 G HA3 0.634 4.594 3.960 0.000 0.000 0.280 89 G C -0.450 174.442 174.900 -0.012 0.000 1.386 89 G CA 0.093 45.185 45.100 -0.014 0.000 1.047 89 G HN 1.000 nan 8.290 nan 0.000 0.527 90 V N 0.403 120.311 119.914 -0.010 0.000 2.483 90 V HA 0.590 4.710 4.120 0.000 0.000 0.297 90 V C 0.447 176.535 176.094 -0.010 0.000 1.027 90 V CA -0.819 61.476 62.300 -0.008 0.000 0.855 90 V CB 1.080 32.902 31.823 -0.002 0.000 0.995 90 V HN 1.039 nan 8.190 nan 0.000 0.424 91 A N 6.554 129.367 122.820 -0.012 0.000 2.454 91 A HA 0.675 4.995 4.320 0.000 0.000 0.260 91 A C -0.389 177.192 177.584 -0.006 0.000 1.106 91 A CA -0.025 52.004 52.037 -0.014 0.000 0.780 91 A CB -0.017 18.973 19.000 -0.017 0.000 1.044 91 A HN 0.814 nan 8.150 nan 0.000 0.498 92 L N 3.117 124.337 121.223 -0.005 0.000 2.276 92 L HA 0.599 4.939 4.340 0.000 0.000 0.286 92 L C 0.943 177.817 176.870 0.006 0.000 1.024 92 L CA -0.124 54.717 54.840 0.002 0.000 0.826 92 L CB 1.745 43.806 42.059 0.003 0.000 1.211 92 L HN 0.863 nan 8.230 nan 0.000 0.422 93 G N 0.739 109.545 108.800 0.010 0.000 4.658 93 G HA2 0.114 4.075 3.960 0.000 0.000 0.279 93 G HA3 0.114 4.075 3.960 0.000 0.000 0.279 93 G C 0.257 175.169 174.900 0.020 0.000 0.997 93 G CA -0.050 45.059 45.100 0.016 0.000 0.765 93 G HN 0.514 nan 8.290 nan 0.000 0.442 94 T N -2.498 112.067 114.554 0.018 0.000 2.882 94 T HA 0.360 4.710 4.350 0.000 0.000 0.287 94 T C 1.663 176.378 174.700 0.024 0.000 1.014 94 T CA 0.465 62.577 62.100 0.021 0.000 1.049 94 T CB 1.572 70.451 68.868 0.018 0.000 1.001 94 T HN -0.111 nan 8.240 nan 0.000 0.525 95 T N 1.824 116.394 114.554 0.027 0.000 2.635 95 T HA -0.211 4.139 4.350 0.000 0.000 0.267 95 T C 2.293 177.010 174.700 0.028 0.000 1.040 95 T CA 1.886 64.004 62.100 0.031 0.000 1.156 95 T CB -0.397 68.491 68.868 0.033 0.000 0.863 95 T HN 0.797 nan 8.240 nan 0.000 0.430 96 Q N 1.164 120.979 119.800 0.025 0.000 2.061 96 Q HA -0.078 4.262 4.340 0.000 0.000 0.204 96 Q C 2.511 178.524 176.000 0.022 0.000 0.984 96 Q CA 1.290 57.106 55.803 0.023 0.000 0.846 96 Q CB -1.479 27.271 28.738 0.019 0.000 0.902 96 Q HN 0.457 nan 8.270 nan 0.000 0.421 97 V N 1.785 121.711 119.914 0.020 0.000 2.343 97 V HA -0.234 3.886 4.120 0.000 0.000 0.247 97 V C 2.554 178.661 176.094 0.022 0.000 1.051 97 V CA 1.432 63.743 62.300 0.019 0.000 1.036 97 V CB -0.542 31.291 31.823 0.017 0.000 0.654 97 V HN 0.239 nan 8.190 nan 0.000 0.451 98 I N 0.657 121.243 120.570 0.026 0.000 2.163 98 I HA -0.207 3.964 4.170 0.000 0.000 0.240 98 I C 2.481 178.617 176.117 0.030 0.000 1.081 98 I CA 1.647 62.965 61.300 0.030 0.000 1.353 98 I CB -1.739 36.281 38.000 0.033 0.000 1.054 98 I HN 0.418 nan 8.210 nan 0.000 0.407 99 N N 1.311 120.029 118.700 0.031 0.000 2.091 99 N HA -0.215 4.525 4.740 0.000 0.000 0.193 99 N C 2.001 177.528 175.510 0.028 0.000 1.021 99 N CA 2.400 55.469 53.050 0.032 0.000 0.862 99 N CB 0.092 38.598 38.487 0.031 0.000 1.018 99 N HN 0.519 nan 8.380 nan 0.000 0.429 100 S N -0.224 115.491 115.700 0.024 0.000 2.356 100 S HA 0.064 4.535 4.470 0.000 0.000 0.219 100 S C 1.473 176.085 174.600 0.020 0.000 1.036 100 S CA 0.467 58.679 58.200 0.021 0.000 0.965 100 S CB -0.195 63.016 63.200 0.018 0.000 0.864 100 S HN 0.254 nan 8.310 nan 0.000 0.471 101 K N 1.831 122.244 120.400 0.020 0.000 2.551 101 K HA 0.190 4.510 4.320 0.000 0.000 0.204 101 K C 0.090 176.703 176.600 0.023 0.000 1.033 101 K CA -0.007 56.291 56.287 0.019 0.000 1.187 101 K CB 0.152 32.662 32.500 0.017 0.000 0.900 101 K HN 0.349 nan 8.250 nan 0.000 0.499 102 T N 2.280 116.849 114.554 0.025 0.000 2.780 102 T HA 0.172 4.522 4.350 0.000 0.000 0.294 102 T C -1.726 172.988 174.700 0.024 0.000 0.949 102 T CA -1.830 60.286 62.100 0.027 0.000 1.074 102 T CB 0.912 69.798 68.868 0.030 0.000 0.910 102 T HN 0.070 nan 8.240 nan 0.000 0.501 103 P HA 0.243 nan 4.420 nan 0.000 0.257 103 P C -0.419 176.891 177.300 0.017 0.000 1.325 103 P CA -0.012 63.099 63.100 0.018 0.000 0.850 103 P CB 0.101 31.810 31.700 0.015 0.000 1.324 104 L N 0.145 121.382 121.223 0.022 0.000 2.307 104 L HA 0.398 4.738 4.340 0.000 0.000 0.284 104 L C 0.827 177.724 176.870 0.046 0.000 1.023 104 L CA -1.099 53.760 54.840 0.031 0.000 0.810 104 L CB 1.925 44.001 42.059 0.028 0.000 1.231 104 L HN -0.153 nan 8.230 nan 0.000 0.423 105 K N 1.742 122.170 120.400 0.047 0.000 2.469 105 K HA 0.025 4.345 4.320 0.000 0.000 0.274 105 K C 0.274 176.916 176.600 0.069 0.000 0.983 105 K CA -0.037 56.276 56.287 0.044 0.000 0.974 105 K CB 0.832 33.348 32.500 0.027 0.000 0.913 105 K HN 0.587 nan 8.250 nan 0.000 0.493 106 S N 2.614 118.350 115.700 0.060 0.000 2.549 106 S HA -0.051 4.419 4.470 0.000 0.000 0.286 106 S C -0.750 173.916 174.600 0.109 0.000 1.314 106 S CA -0.349 57.904 58.200 0.088 0.000 1.062 106 S CB 0.096 63.335 63.200 0.065 0.000 0.865 106 S HN 0.446 nan 8.310 nan 0.000 0.498 107 Y N 5.338 125.665 120.300 0.046 0.000 2.319 107 Y HA 0.353 4.903 4.550 0.000 0.000 0.328 107 Y C -1.985 173.946 175.900 0.052 0.000 1.133 107 Y CA -1.867 56.268 58.100 0.057 0.000 1.265 107 Y CB 0.559 39.068 38.460 0.081 0.000 1.218 107 Y HN 0.555 nan 8.280 nan 0.000 0.508 108 P HA -0.053 nan 4.420 nan 0.000 0.261 108 P C -0.478 176.829 177.300 0.011 0.000 1.203 108 P CA 0.263 63.242 63.100 -0.203 0.000 0.767 108 P CB 0.377 31.840 31.700 -0.395 0.000 0.785 109 L N 3.303 124.560 121.223 0.057 0.000 2.688 109 L HA 0.124 4.464 4.340 0.000 0.000 0.234 109 L C 0.680 177.570 176.870 0.033 0.000 1.192 109 L CA 1.000 55.903 54.840 0.104 0.000 0.984 109 L CB -1.235 40.888 42.059 0.107 0.000 1.232 109 L HN 0.372 nan 8.230 nan 0.000 0.465 110 D N -2.205 118.164 120.400 -0.053 0.000 2.530 110 D HA 0.118 4.758 4.640 0.000 0.000 0.253 110 D C 0.497 176.612 176.300 -0.308 0.000 1.338 110 D CA -0.284 53.650 54.000 -0.110 0.000 0.806 110 D CB 0.035 40.826 40.800 -0.014 0.000 1.160 110 D HN 0.216 nan 8.370 nan 0.000 0.514 111 I N -2.046 118.295 120.570 -0.382 0.000 2.566 111 I HA 0.601 4.771 4.170 0.000 0.000 0.303 111 I C -0.228 175.533 176.117 -0.593 0.000 0.983 111 I CA -0.635 60.402 61.300 -0.438 0.000 1.235 111 I CB 1.551 39.277 38.000 -0.457 0.000 1.386 111 I HN -0.178 nan 8.210 nan 0.000 0.494 112 H N 1.506 120.587 119.070 0.018 0.000 2.312 112 H HA 0.185 4.741 4.556 0.000 0.000 0.215 112 H C 0.489 175.968 175.328 0.251 0.000 0.870 112 H CA -0.257 55.921 56.048 0.216 0.000 0.982 112 H CB -0.190 29.649 29.762 0.128 0.000 1.330 112 H HN 0.633 nan 8.280 nan 0.000 0.399 113 N N 2.365 121.211 118.700 0.243 0.000 2.225 113 N HA -0.110 4.630 4.740 0.000 0.000 0.257 113 N C 1.357 177.008 175.510 0.236 0.000 1.252 113 N CA 0.278 53.439 53.050 0.184 0.000 0.833 113 N CB 0.971 39.517 38.487 0.099 0.000 1.068 113 N HN 0.053 nan 8.380 nan 0.000 0.468 114 V N 3.643 123.695 119.914 0.230 0.000 2.324 114 V HA -0.262 3.858 4.120 0.000 0.000 0.250 114 V C 2.437 178.639 176.094 0.179 0.000 1.060 114 V CA 1.634 64.075 62.300 0.234 0.000 1.042 114 V CB -0.472 31.458 31.823 0.177 0.000 0.650 114 V HN 0.671 nan 8.190 nan 0.000 0.450 115 Q N -0.404 119.466 119.800 0.117 0.000 2.124 115 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 115 Q C 2.084 178.125 176.000 0.069 0.000 0.977 115 Q CA 1.660 57.511 55.803 0.079 0.000 0.850 115 Q CB -0.559 28.210 28.738 0.052 0.000 0.901 115 Q HN 0.647 nan 8.270 nan 0.000 0.429 116 D N -0.304 120.123 120.400 0.044 0.000 2.097 116 D HA -0.146 4.494 4.640 0.000 0.000 0.195 116 D C 1.869 178.155 176.300 -0.023 0.000 0.989 116 D CA 1.034 55.012 54.000 -0.036 0.000 0.827 116 D CB -0.234 40.489 40.800 -0.129 0.000 0.966 116 D HN 0.351 nan 8.370 nan 0.000 0.456 117 H N -0.299 118.839 119.070 0.114 0.000 2.357 117 H HA -0.033 4.523 4.556 0.000 0.000 0.301 117 H C 2.162 177.591 175.328 0.169 0.000 1.082 117 H CA 0.568 56.734 56.048 0.197 0.000 1.342 117 H CB -0.172 29.715 29.762 0.208 0.000 1.389 117 H HN 0.096 nan 8.280 nan 0.000 0.511 118 L N 1.241 122.596 121.223 0.220 0.000 2.012 118 L HA -0.181 4.159 4.340 0.000 0.000 0.210 118 L C 2.456 179.396 176.870 0.117 0.000 1.073 118 L CA 1.641 56.561 54.840 0.133 0.000 0.748 118 L CB -0.495 41.614 42.059 0.084 0.000 0.891 118 L HN 0.104 nan 8.230 nan 0.000 0.431 119 K N -0.879 119.577 120.400 0.093 0.000 2.032 119 K HA -0.175 4.145 4.320 0.000 0.000 0.209 119 K C 2.042 178.694 176.600 0.086 0.000 1.048 119 K CA 1.300 57.628 56.287 0.068 0.000 0.927 119 K CB -0.170 32.350 32.500 0.033 0.000 0.712 119 K HN 0.249 nan 8.250 nan 0.000 0.441 120 E N 0.996 121.252 120.200 0.093 0.000 2.058 120 E HA -0.178 4.172 4.350 0.000 0.000 0.194 120 E C 2.177 178.942 176.600 0.275 0.000 0.997 120 E CA 1.121 57.587 56.400 0.108 0.000 0.801 120 E CB -0.270 29.401 29.700 -0.049 0.000 0.746 120 E HN 0.297 nan 8.360 nan 0.000 0.450 121 L N 0.599 122.031 121.223 0.348 0.000 2.017 121 L HA -0.177 4.163 4.340 0.000 0.000 0.208 121 L C 2.643 179.677 176.870 0.274 0.000 1.073 121 L CA 1.159 56.205 54.840 0.343 0.000 0.745 121 L CB -0.669 41.513 42.059 0.204 0.000 0.894 121 L HN 0.064 nan 8.230 nan 0.000 0.432 122 A N 0.256 123.168 122.820 0.155 0.000 1.903 122 A HA -0.306 4.014 4.320 0.000 0.000 0.219 122 A C 1.925 179.601 177.584 0.154 0.000 1.191 122 A CA 2.418 54.528 52.037 0.122 0.000 0.638 122 A CB -0.722 18.331 19.000 0.088 0.000 0.823 122 A HN 0.410 nan 8.150 nan 0.000 0.451 123 D N -0.534 119.948 120.400 0.137 0.000 2.078 123 D HA -0.151 4.489 4.640 0.000 0.000 0.193 123 D C 2.269 178.642 176.300 0.121 0.000 0.990 123 D CA 1.474 55.539 54.000 0.109 0.000 0.827 123 D CB -0.429 40.419 40.800 0.080 0.000 0.975 123 D HN 0.444 nan 8.370 nan 0.000 0.451 124 R N 0.015 120.611 120.500 0.160 0.000 2.091 124 R HA -0.162 4.178 4.340 0.000 0.000 0.238 124 R C 2.418 178.755 176.300 0.061 0.000 1.136 124 R CA 0.862 57.030 56.100 0.114 0.000 0.959 124 R CB -1.109 29.282 30.300 0.152 0.000 0.856 124 R HN 0.351 nan 8.270 nan 0.000 0.437 125 Y N 1.486 121.788 120.300 0.003 0.000 2.181 125 Y HA -0.151 4.399 4.550 0.000 0.000 0.288 125 Y C 2.758 178.626 175.900 -0.053 0.000 1.146 125 Y CA 1.311 59.383 58.100 -0.046 0.000 1.164 125 Y CB -0.642 37.804 38.460 -0.024 0.000 0.982 125 Y HN 0.146 nan 8.280 nan 0.000 0.515 126 A N -0.060 122.842 122.820 0.137 0.000 1.883 126 A HA -0.215 4.105 4.320 0.000 0.000 0.217 126 A C 2.140 179.736 177.584 0.019 0.000 1.186 126 A CA 2.008 54.086 52.037 0.068 0.000 0.624 126 A CB -1.056 17.985 19.000 0.070 0.000 0.822 126 A HN 0.357 nan 8.150 nan 0.000 0.444 127 I N -0.277 120.301 120.570 0.013 0.000 2.091 127 I HA -0.234 3.936 4.170 0.000 0.000 0.239 127 I C 2.495 178.590 176.117 -0.038 0.000 1.061 127 I CA 1.483 62.778 61.300 -0.007 0.000 1.317 127 I CB -0.624 37.374 38.000 -0.005 0.000 1.031 127 I HN 0.156 nan 8.210 nan 0.000 0.401 128 V N 0.584 120.442 119.914 -0.094 0.000 2.295 128 V HA -0.284 3.836 4.120 0.000 0.000 0.246 128 V C 2.643 178.660 176.094 -0.128 0.000 1.049 128 V CA 1.809 64.016 62.300 -0.155 0.000 1.024 128 V CB -1.466 30.132 31.823 -0.374 0.000 0.648 128 V HN 0.510 nan 8.190 nan 0.000 0.447 129 A N 0.786 123.532 122.820 -0.122 0.000 1.865 129 A HA -0.255 4.065 4.320 0.000 0.000 0.217 129 A C 2.097 179.650 177.584 -0.051 0.000 1.191 129 A CA 2.251 54.233 52.037 -0.091 0.000 0.623 129 A CB -0.734 18.235 19.000 -0.051 0.000 0.826 129 A HN 0.601 nan 8.150 nan 0.000 0.444 130 N N 0.129 118.810 118.700 -0.031 0.000 2.142 130 N HA -0.146 4.594 4.740 0.000 0.000 0.186 130 N C 1.529 177.030 175.510 -0.015 0.000 1.023 130 N CA 1.533 54.571 53.050 -0.019 0.000 0.852 130 N CB -0.533 37.949 38.487 -0.009 0.000 0.998 130 N HN 0.593 nan 8.380 nan 0.000 0.424 131 D N 0.989 121.383 120.400 -0.011 0.000 2.084 131 D HA -0.104 4.536 4.640 0.000 0.000 0.194 131 D C 1.922 178.228 176.300 0.010 0.000 0.990 131 D CA 0.609 54.610 54.000 0.001 0.000 0.826 131 D CB -0.359 40.446 40.800 0.008 0.000 0.971 131 D HN 0.004 nan 8.370 nan 0.000 0.453 132 V N 0.606 120.536 119.914 0.026 0.000 2.490 132 V HA -0.179 3.941 4.120 0.000 0.000 0.250 132 V C 2.626 178.720 176.094 -0.000 0.000 1.061 132 V CA 2.230 64.556 62.300 0.044 0.000 1.064 132 V CB -0.473 31.428 31.823 0.131 0.000 0.670 132 V HN 0.173 nan 8.190 nan 0.000 0.461 133 R N -0.260 120.229 120.500 -0.018 0.000 2.096 133 R HA -0.162 4.178 4.340 0.000 0.000 0.235 133 R C 2.363 178.647 176.300 -0.026 0.000 1.127 133 R CA 1.902 57.982 56.100 -0.032 0.000 0.968 133 R CB -0.190 30.087 30.300 -0.039 0.000 0.861 133 R HN 0.510 nan 8.270 nan 0.000 0.440 134 K N -0.240 120.150 120.400 -0.018 0.000 2.031 134 K HA -0.012 4.308 4.320 0.000 0.000 0.205 134 K C 2.105 178.696 176.600 -0.016 0.000 1.049 134 K CA 1.151 57.428 56.287 -0.016 0.000 0.939 134 K CB -0.175 32.318 32.500 -0.011 0.000 0.717 134 K HN 0.194 nan 8.250 nan 0.000 0.438 135 A N 1.783 124.596 122.820 -0.012 0.000 1.997 135 A HA -0.221 4.099 4.320 0.000 0.000 0.221 135 A C 2.069 179.639 177.584 -0.023 0.000 1.172 135 A CA 1.510 53.538 52.037 -0.015 0.000 0.645 135 A CB -0.907 18.086 19.000 -0.012 0.000 0.813 135 A HN 0.246 nan 8.150 nan 0.000 0.454 136 I N -0.604 119.950 120.570 -0.027 0.000 2.194 136 I HA -0.274 3.896 4.170 0.000 0.000 0.246 136 I C 2.660 178.761 176.117 -0.027 0.000 1.093 136 I CA 1.315 62.596 61.300 -0.031 0.000 1.355 136 I CB -0.729 37.250 38.000 -0.035 0.000 1.046 136 I HN 0.420 nan 8.210 nan 0.000 0.413 137 G N 1.179 109.965 108.800 -0.023 0.000 2.404 137 G HA2 -0.230 3.731 3.960 0.000 0.000 0.214 137 G HA3 -0.230 3.731 3.960 0.000 0.000 0.214 137 G C 1.377 176.266 174.900 -0.018 0.000 1.189 137 G CA 0.686 45.774 45.100 -0.020 0.000 0.789 137 G HN 0.631 nan 8.290 nan 0.000 0.533 138 E N 0.657 120.847 120.200 -0.017 0.000 2.516 138 E HA 0.310 4.660 4.350 0.000 0.000 0.199 138 E C 0.923 177.513 176.600 -0.018 0.000 1.069 138 E CA 0.215 56.606 56.400 -0.015 0.000 0.876 138 E CB -0.040 29.652 29.700 -0.013 0.000 0.843 138 E HN 0.276 nan 8.360 nan 0.000 0.530 139 A N 1.408 124.215 122.820 -0.021 0.000 2.279 139 A HA 0.259 4.579 4.320 0.000 0.000 0.306 139 A C 0.350 177.921 177.584 -0.022 0.000 1.300 139 A CA -0.704 51.319 52.037 -0.024 0.000 0.925 139 A CB 0.808 19.791 19.000 -0.029 0.000 1.152 139 A HN -0.013 nan 8.150 nan 0.000 0.544 140 K N 1.042 121.430 120.400 -0.020 0.000 2.186 140 K HA 0.002 4.322 4.320 0.000 0.000 0.202 140 K C 0.335 176.923 176.600 -0.019 0.000 1.052 140 K CA 0.758 57.035 56.287 -0.018 0.000 0.965 140 K CB 0.048 32.539 32.500 -0.015 0.000 0.746 140 K HN 0.773 nan 8.250 nan 0.000 0.457 141 D N 1.170 121.557 120.400 -0.022 0.000 2.346 141 D HA -0.029 4.611 4.640 0.000 0.000 0.260 141 D C 0.281 176.567 176.300 -0.024 0.000 1.252 141 D CA 0.137 54.123 54.000 -0.023 0.000 0.895 141 D CB 0.554 41.339 40.800 -0.026 0.000 1.097 141 D HN 0.004 nan 8.370 nan 0.000 0.489 142 D N 3.383 123.770 120.400 -0.022 0.000 2.126 142 D HA -0.209 4.431 4.640 0.000 0.000 0.190 142 D C 1.048 177.334 176.300 -0.024 0.000 1.001 142 D CA 1.230 55.217 54.000 -0.022 0.000 0.841 142 D CB 0.103 40.891 40.800 -0.019 0.000 0.949 142 D HN 0.562 nan 8.370 nan 0.000 0.446 143 D N 0.116 120.501 120.400 -0.024 0.000 2.106 143 D HA -0.118 4.522 4.640 0.000 0.000 0.191 143 D C 2.099 178.381 176.300 -0.030 0.000 0.997 143 D CA 1.408 55.392 54.000 -0.026 0.000 0.834 143 D CB -0.724 40.060 40.800 -0.027 0.000 0.956 143 D HN 0.173 nan 8.370 nan 0.000 0.448 144 T N 0.586 115.120 114.554 -0.033 0.000 2.803 144 T HA -0.116 4.234 4.350 0.000 0.000 0.269 144 T C 1.943 176.618 174.700 -0.042 0.000 1.052 144 T CA 1.401 63.476 62.100 -0.040 0.000 1.136 144 T CB -0.256 68.588 68.868 -0.041 0.000 0.864 144 T HN 0.222 nan 8.240 nan 0.000 0.467 145 A N 1.471 124.270 122.820 -0.035 0.000 1.898 145 A HA -0.120 4.200 4.320 0.000 0.000 0.216 145 A C 2.076 179.639 177.584 -0.036 0.000 1.181 145 A CA 1.989 54.005 52.037 -0.035 0.000 0.620 145 A CB -0.815 18.168 19.000 -0.029 0.000 0.819 145 A HN 0.535 nan 8.150 nan 0.000 0.442 146 D N -0.178 120.204 120.400 -0.030 0.000 2.097 146 D HA -0.142 4.498 4.640 0.000 0.000 0.195 146 D C 1.757 178.041 176.300 -0.026 0.000 0.989 146 D CA 1.515 55.500 54.000 -0.026 0.000 0.827 146 D CB -0.211 40.577 40.800 -0.021 0.000 0.966 146 D HN 0.462 nan 8.370 nan 0.000 0.456 147 I N 0.156 120.709 120.570 -0.029 0.000 2.151 147 I HA -0.290 3.880 4.170 0.000 0.000 0.243 147 I C 2.273 178.363 176.117 -0.045 0.000 1.080 147 I CA 0.914 62.199 61.300 -0.026 0.000 1.339 147 I CB -0.297 37.678 38.000 -0.042 0.000 1.039 147 I HN 0.194 nan 8.210 nan 0.000 0.409 148 L N -0.226 120.958 121.223 -0.065 0.000 2.141 148 L HA -0.162 4.178 4.340 0.000 0.000 0.209 148 L C 2.555 179.378 176.870 -0.078 0.000 1.094 148 L CA 1.249 56.039 54.840 -0.082 0.000 0.763 148 L CB -0.882 41.137 42.059 -0.067 0.000 0.908 148 L HN 0.259 nan 8.230 nan 0.000 0.437 149 T N -0.023 114.494 114.554 -0.062 0.000 2.777 149 T HA -0.128 4.222 4.350 0.000 0.000 0.266 149 T C 2.101 176.752 174.700 -0.080 0.000 1.040 149 T CA 1.248 63.310 62.100 -0.064 0.000 1.141 149 T CB -0.219 68.621 68.868 -0.046 0.000 0.868 149 T HN 0.428 nan 8.240 nan 0.000 0.444 150 A N 1.646 124.433 122.820 -0.056 0.000 1.883 150 A HA 0.087 4.407 4.320 0.000 0.000 0.217 150 A C 2.654 180.135 177.584 -0.173 0.000 1.186 150 A CA 1.991 54.011 52.037 -0.029 0.000 0.624 150 A CB -1.199 17.845 19.000 0.073 0.000 0.822 150 A HN 0.512 nan 8.150 nan 0.000 0.444 151 A N -0.929 121.708 122.820 -0.306 0.000 1.877 151 A HA -0.095 4.225 4.320 0.000 0.000 0.216 151 A C 2.502 179.846 177.584 -0.399 0.000 1.186 151 A CA 2.220 53.837 52.037 -0.700 0.000 0.620 151 A CB -1.075 17.709 19.000 -0.360 0.000 0.822 151 A HN 0.610 nan 8.150 nan 0.000 0.443 152 S N -0.655 114.921 115.700 -0.207 0.000 2.353 152 S HA -0.260 4.210 4.470 0.000 0.000 0.222 152 S C 2.193 176.660 174.600 -0.221 0.000 1.035 152 S CA 1.874 59.976 58.200 -0.164 0.000 1.025 152 S CB -0.386 62.752 63.200 -0.104 0.000 0.902 152 S HN 0.562 nan 8.310 nan 0.000 0.440 153 R N 0.627 121.006 120.500 -0.201 0.000 2.119 153 R HA -0.135 4.205 4.340 0.000 0.000 0.246 153 R C 1.829 177.953 176.300 -0.292 0.000 1.146 153 R CA 2.249 58.235 56.100 -0.191 0.000 0.962 153 R CB -0.419 29.803 30.300 -0.130 0.000 0.863 153 R HN 0.419 nan 8.270 nan 0.000 0.442 154 D N -0.577 119.571 120.400 -0.421 0.000 2.103 154 D HA -0.098 4.543 4.640 0.000 0.000 0.199 154 D C 1.776 177.366 176.300 -1.183 0.000 0.978 154 D CA 0.652 54.189 54.000 -0.771 0.000 0.829 154 D CB -0.087 40.320 40.800 -0.655 0.000 0.981 154 D HN 0.101 nan 8.370 nan 0.000 0.464 155 L N 1.228 121.995 121.223 -0.761 0.000 2.042 155 L HA -0.186 4.154 4.340 0.000 0.000 0.210 155 L C 1.677 178.355 176.870 -0.319 0.000 1.076 155 L CA 1.710 56.238 54.840 -0.521 0.000 0.749 155 L CB -0.933 40.934 42.059 -0.320 0.000 0.893 155 L HN 0.032 nan 8.230 nan 0.000 0.432 156 D N -0.516 119.725 120.400 -0.264 0.000 2.117 156 D HA -0.201 4.440 4.640 0.000 0.000 0.197 156 D C 2.188 178.439 176.300 -0.082 0.000 0.987 156 D CA 1.037 54.957 54.000 -0.133 0.000 0.829 156 D CB 0.039 40.764 40.800 -0.125 0.000 0.961 156 D HN 0.266 nan 8.370 nan 0.000 0.460 157 K N -0.053 120.232 120.400 -0.192 0.000 2.057 157 K HA -0.098 4.222 4.320 0.000 0.000 0.207 157 K C 2.187 178.743 176.600 -0.074 0.000 1.049 157 K CA 0.859 57.101 56.287 -0.075 0.000 0.931 157 K CB -0.236 32.150 32.500 -0.191 0.000 0.714 157 K HN 0.169 nan 8.250 nan 0.000 0.440 158 F N 0.659 120.366 119.950 -0.405 0.000 2.102 158 F HA -0.233 4.294 4.527 0.000 0.000 0.298 158 F C 2.344 177.905 175.800 -0.397 0.000 1.105 158 F CA -0.031 57.509 58.000 -0.767 0.000 1.239 158 F CB -0.283 38.072 39.000 -1.074 0.000 0.991 158 F HN 0.106 nan 8.300 nan 0.000 0.474 159 L N 0.486 121.723 121.223 0.022 0.000 2.013 159 L HA -0.255 4.085 4.340 0.000 0.000 0.212 159 L C 2.179 179.150 176.870 0.168 0.000 1.073 159 L CA 1.859 56.742 54.840 0.072 0.000 0.753 159 L CB -1.202 40.921 42.059 0.106 0.000 0.890 159 L HN 0.358 nan 8.230 nan 0.000 0.432 160 W N -0.223 121.097 121.300 0.033 0.000 2.333 160 W HA -0.282 4.378 4.660 0.000 0.000 0.316 160 W C 2.277 178.962 176.519 0.276 0.000 1.215 160 W CA 1.750 59.163 57.345 0.112 0.000 1.278 160 W CB -0.934 28.572 29.460 0.077 0.000 1.154 160 W HN 0.191 nan 8.180 nan 0.000 0.486 161 F N 0.633 120.448 119.950 -0.225 0.000 2.126 161 F HA -0.200 4.327 4.527 0.000 0.000 0.299 161 F C 2.429 178.140 175.800 -0.148 0.000 1.096 161 F CA 1.482 59.281 58.000 -0.335 0.000 1.255 161 F CB -1.414 37.567 39.000 -0.032 0.000 0.997 161 F HN -0.100 nan 8.300 nan 0.000 0.479 162 I N -0.314 120.345 120.570 0.148 0.000 2.142 162 I HA -0.300 3.871 4.170 0.000 0.000 0.240 162 I C 2.325 178.459 176.117 0.030 0.000 1.078 162 I CA 1.526 62.858 61.300 0.053 0.000 1.343 162 I CB -0.636 37.337 38.000 -0.045 0.000 1.046 162 I HN 0.151 nan 8.210 nan 0.000 0.405 163 E N 0.757 120.993 120.200 0.059 0.000 2.038 163 E HA -0.195 4.155 4.350 0.000 0.000 0.195 163 E C 2.237 178.865 176.600 0.046 0.000 1.000 163 E CA 1.692 58.137 56.400 0.074 0.000 0.803 163 E CB -0.115 29.665 29.700 0.133 0.000 0.750 163 E HN 0.344 nan 8.360 nan 0.000 0.448 164 S N 0.937 116.642 115.700 0.008 0.000 2.493 164 S HA -0.085 4.385 4.470 0.000 0.000 0.243 164 S C 1.342 175.897 174.600 -0.074 0.000 0.991 164 S CA 0.547 58.721 58.200 -0.043 0.000 0.957 164 S CB -0.132 62.948 63.200 -0.201 0.000 0.756 164 S HN 0.249 nan 8.310 nan 0.000 0.521 165 N N 0.584 119.241 118.700 -0.072 0.000 2.325 165 N HA 0.200 4.940 4.740 0.000 0.000 0.182 165 N C 0.064 175.561 175.510 -0.021 0.000 1.088 165 N CA 0.173 53.181 53.050 -0.070 0.000 0.879 165 N CB 0.281 38.716 38.487 -0.087 0.000 0.983 165 N HN 0.389 nan 8.380 nan 0.000 0.471 166 I N 3.123 123.695 120.570 0.002 0.000 2.436 166 I HA -0.018 4.152 4.170 0.000 0.000 0.289 166 I C 0.994 177.122 176.117 0.018 0.000 1.083 166 I CA -0.199 61.113 61.300 0.020 0.000 1.372 166 I CB 0.428 38.448 38.000 0.034 0.000 1.408 166 I HN 0.100 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.210 120.200 0.016 0.000 2.725 167 E HA 0.000 4.350 4.350 0.000 0.000 0.291 167 E CA 0.000 56.409 56.400 0.015 0.000 0.976 167 E CB 0.000 29.707 29.700 0.012 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440