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 2o42_1_A DATA FIRST_RESID 3 DATA SEQUENCE SRLKTAVYDY LNDVDITECT EXDLLCQLSN cCDFINETYA KNYDTLYDIX DATA SEQUENCE ERDILSYNIV NIKNTLTFAL RDASPSVKLA TLTLLASVIK KLNKIQHTDA DATA SEQUENCE AXFSEVIDGI VAEEQQVIGF IQKKcKYNTT YYNVRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.594 174.600 -0.011 0.000 1.055 3 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 3 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 4 R N 0.193 120.692 120.500 -0.001 0.000 2.080 4 R HA -0.064 4.276 4.340 -0.000 0.000 0.236 4 R C 2.152 178.463 176.300 0.018 0.000 1.137 4 R CA 2.161 58.265 56.100 0.006 0.000 0.943 4 R CB -0.775 29.529 30.300 0.007 0.000 0.846 4 R HN 0.636 nan 8.270 nan 0.000 0.431 5 L N 1.359 122.594 121.223 0.021 0.000 2.083 5 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 5 L C 2.188 179.095 176.870 0.061 0.000 1.083 5 L CA 1.881 56.741 54.840 0.034 0.000 0.752 5 L CB -0.503 41.572 42.059 0.027 0.000 0.899 5 L HN 0.190 nan 8.230 nan 0.000 0.433 6 K N -1.198 119.235 120.400 0.056 0.000 2.057 6 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 6 K C 1.866 178.534 176.600 0.112 0.000 1.050 6 K CA 1.779 58.124 56.287 0.098 0.000 0.935 6 K CB -0.163 32.357 32.500 0.033 0.000 0.715 6 K HN 0.430 nan 8.250 nan 0.000 0.439 7 T N 1.023 115.592 114.554 0.025 0.000 2.684 7 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 7 T C 1.918 176.685 174.700 0.111 0.000 1.036 7 T CA 1.589 63.703 62.100 0.023 0.000 1.148 7 T CB -0.292 68.575 68.868 -0.001 0.000 0.863 7 T HN 0.346 nan 8.240 nan 0.000 0.436 8 A N 0.927 123.807 122.820 0.100 0.000 1.898 8 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 8 A C 2.630 180.316 177.584 0.171 0.000 1.181 8 A CA 1.302 53.405 52.037 0.110 0.000 0.620 8 A CB -1.066 17.973 19.000 0.064 0.000 0.819 8 A HN 0.339 nan 8.150 nan 0.000 0.442 9 V N -1.270 118.756 119.914 0.186 0.000 2.287 9 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 9 V C 2.379 178.622 176.094 0.249 0.000 1.053 9 V CA 2.191 64.623 62.300 0.219 0.000 1.027 9 V CB -1.051 30.882 31.823 0.183 0.000 0.646 9 V HN 0.637 nan 8.190 nan 0.000 0.447 10 Y N 0.949 121.300 120.300 0.085 0.000 2.097 10 Y HA -0.251 4.299 4.550 0.000 0.000 0.282 10 Y C 2.505 178.448 175.900 0.072 0.000 1.152 10 Y CA 1.928 60.069 58.100 0.068 0.000 1.136 10 Y CB -0.776 37.715 38.460 0.050 0.000 0.975 10 Y HN 0.333 nan 8.280 nan 0.000 0.498 11 D N -1.515 119.032 120.400 0.246 0.000 2.182 11 D HA -0.228 4.412 4.640 -0.000 0.000 0.201 11 D C 1.899 178.297 176.300 0.163 0.000 0.986 11 D CA 1.369 55.470 54.000 0.168 0.000 0.847 11 D CB -0.681 40.203 40.800 0.140 0.000 0.942 11 D HN 0.388 nan 8.370 nan 0.000 0.467 12 Y N 1.246 121.577 120.300 0.052 0.000 2.114 12 Y HA -0.088 4.462 4.550 -0.000 0.000 0.284 12 Y C 2.131 178.031 175.900 -0.000 0.000 1.119 12 Y CA 1.220 59.334 58.100 0.023 0.000 1.108 12 Y CB -0.672 37.797 38.460 0.016 0.000 0.995 12 Y HN -0.108 nan 8.280 nan 0.000 0.491 13 L N 0.477 121.578 121.223 -0.204 0.000 2.043 13 L HA -0.301 4.039 4.340 -0.000 0.000 0.212 13 L C 1.715 178.460 176.870 -0.208 0.000 1.075 13 L CA 1.727 56.373 54.840 -0.323 0.000 0.752 13 L CB -0.745 41.178 42.059 -0.227 0.000 0.891 13 L HN 0.259 nan 8.230 nan 0.000 0.432 14 N N -0.003 118.645 118.700 -0.086 0.000 2.571 14 N HA -0.093 4.647 4.740 -0.000 0.000 0.189 14 N C -0.093 175.410 175.510 -0.013 0.000 1.154 14 N CA 0.453 53.495 53.050 -0.013 0.000 0.907 14 N CB -0.561 37.960 38.487 0.057 0.000 0.977 14 N HN 0.218 nan 8.380 nan 0.000 0.449 15 D N -0.323 120.037 120.400 -0.068 0.000 2.740 15 D HA -0.169 4.471 4.640 -0.000 0.000 0.231 15 D C -0.846 175.462 176.300 0.013 0.000 1.194 15 D CA 0.193 54.167 54.000 -0.042 0.000 0.673 15 D CB -0.558 40.203 40.800 -0.065 0.000 0.995 15 D HN -0.108 nan 8.370 nan 0.000 0.411 16 V N 1.641 121.580 119.914 0.043 0.000 2.637 16 V HA 0.047 4.167 4.120 -0.000 0.000 0.296 16 V C 0.721 176.844 176.094 0.048 0.000 1.046 16 V CA -0.246 62.085 62.300 0.052 0.000 1.066 16 V CB 1.142 33.006 31.823 0.068 0.000 0.968 16 V HN 0.290 nan 8.190 nan 0.000 0.483 17 D N 3.419 123.842 120.400 0.038 0.000 2.455 17 D HA -0.011 4.629 4.640 -0.000 0.000 0.265 17 D C 0.258 176.582 176.300 0.040 0.000 1.284 17 D CA 0.125 54.145 54.000 0.034 0.000 0.944 17 D CB -0.015 40.801 40.800 0.026 0.000 1.121 17 D HN 0.444 nan 8.370 nan 0.000 0.525 18 I N 2.941 123.538 120.570 0.044 0.000 2.800 18 I HA -0.025 4.145 4.170 -0.000 0.000 0.309 18 I C 0.387 176.524 176.117 0.034 0.000 1.182 18 I CA 0.964 62.290 61.300 0.044 0.000 1.794 18 I CB -0.893 37.137 38.000 0.049 0.000 1.548 18 I HN 0.495 nan 8.210 nan 0.000 0.850 19 T N 1.519 116.092 114.554 0.032 0.000 3.523 19 T HA 0.031 4.381 4.350 -0.000 0.000 0.288 19 T C 0.908 175.624 174.700 0.025 0.000 0.849 19 T CA -0.177 61.939 62.100 0.026 0.000 0.961 19 T CB -0.438 68.443 68.868 0.023 0.000 1.179 19 T HN 0.420 nan 8.240 nan 0.000 0.598 20 E N 0.670 120.887 120.200 0.029 0.000 2.437 20 E HA 0.331 4.681 4.350 -0.000 0.000 0.195 20 E C -0.371 176.250 176.600 0.034 0.000 1.029 20 E CA -0.338 56.080 56.400 0.029 0.000 0.948 20 E CB 0.269 29.987 29.700 0.030 0.000 1.082 20 E HN 0.524 nan 8.360 nan 0.000 0.456 21 C N 0.787 120.109 119.300 0.037 0.000 2.307 21 C HA 0.255 4.715 4.460 -0.000 0.000 0.340 21 C C 1.956 176.966 174.990 0.034 0.000 1.275 21 C CA -0.184 58.859 59.018 0.043 0.000 1.811 21 C CB 0.190 27.960 27.740 0.051 0.000 2.372 21 C HN 0.488 nan 8.230 nan 0.000 0.531 22 T N 1.723 116.296 114.554 0.031 0.000 3.023 22 T HA 0.102 4.452 4.350 -0.000 0.000 0.266 22 T C 0.506 175.218 174.700 0.021 0.000 1.093 22 T CA 0.828 62.941 62.100 0.022 0.000 1.129 22 T CB 0.031 68.909 68.868 0.015 0.000 0.899 22 T HN 0.758 nan 8.240 nan 0.000 0.491 26 L N 1.174 122.400 121.223 0.005 0.000 2.130 26 L HA 0.322 4.662 4.340 -0.000 0.000 0.200 26 L C 1.917 178.783 176.870 -0.007 0.000 1.075 26 L CA 1.104 55.943 54.840 -0.001 0.000 0.768 26 L CB -0.749 41.313 42.059 0.005 0.000 0.933 26 L HN 0.312 nan 8.230 nan 0.000 0.451 27 L N -0.459 120.771 121.223 0.012 0.000 2.010 27 L HA -0.399 3.941 4.340 -0.000 0.000 0.219 27 L C 2.734 179.602 176.870 -0.004 0.000 1.077 27 L CA 2.494 57.346 54.840 0.019 0.000 0.773 27 L CB -0.811 41.283 42.059 0.057 0.000 0.892 27 L HN 0.617 nan 8.230 nan 0.000 0.436 28 C N 0.346 119.650 119.300 0.007 0.000 2.393 28 C HA -0.238 4.222 4.460 -0.000 0.000 0.276 28 C C 2.806 177.786 174.990 -0.016 0.000 1.215 28 C CA 1.594 60.615 59.018 0.005 0.000 1.743 28 C CB -0.887 26.859 27.740 0.010 0.000 2.044 28 C HN 0.630 nan 8.230 nan 0.000 0.464 29 Q N -0.373 119.412 119.800 -0.024 0.000 2.230 29 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 29 Q C 2.020 177.985 176.000 -0.058 0.000 0.963 29 Q CA 1.062 56.844 55.803 -0.035 0.000 0.866 29 Q CB -0.291 28.427 28.738 -0.033 0.000 0.931 29 Q HN 0.707 nan 8.270 nan 0.000 0.452 30 L N 0.953 122.123 121.223 -0.087 0.000 2.027 30 L HA -0.154 4.186 4.340 -0.000 0.000 0.206 30 L C 2.317 179.020 176.870 -0.277 0.000 1.074 30 L CA 2.258 57.000 54.840 -0.163 0.000 0.745 30 L CB -0.597 41.347 42.059 -0.192 0.000 0.898 30 L HN 0.163 nan 8.230 nan 0.000 0.433 31 S N -1.237 114.292 115.700 -0.285 0.000 2.428 31 S HA -0.086 4.384 4.470 -0.000 0.000 0.230 31 S C 1.808 176.364 174.600 -0.072 0.000 1.014 31 S CA 0.773 58.803 58.200 -0.282 0.000 0.957 31 S CB -0.804 62.358 63.200 -0.064 0.000 0.784 31 S HN 0.511 nan 8.310 nan 0.000 0.499 32 N N 1.366 120.045 118.700 -0.034 0.000 2.166 32 N HA -0.059 4.681 4.740 -0.000 0.000 0.186 32 N C 1.913 177.449 175.510 0.043 0.000 1.019 32 N CA 1.172 54.231 53.050 0.017 0.000 0.856 32 N CB -1.185 37.305 38.487 0.005 0.000 0.993 32 N HN 0.591 nan 8.380 nan 0.000 0.426 33 c N 0.325 118.932 118.600 0.010 0.000 2.462 33 c HA -0.079 4.491 4.570 -0.000 0.000 0.278 33 c C 2.970 177.128 174.090 0.113 0.000 1.253 33 c CA 0.553 56.926 56.329 0.074 0.000 1.713 33 c CB -1.207 41.343 42.510 0.065 0.000 2.049 33 c HN 0.552 nan 8.230 nan 0.000 0.477 34 C N 0.668 119.970 119.300 0.003 0.000 2.401 34 C HA -0.115 4.345 4.460 -0.000 0.000 0.276 34 C C 2.210 177.256 174.990 0.093 0.000 1.233 34 C CA 1.666 60.697 59.018 0.022 0.000 1.753 34 C CB -1.575 26.128 27.740 -0.060 0.000 2.029 34 C HN 0.636 nan 8.230 nan 0.000 0.478 35 D N -0.053 120.410 120.400 0.106 0.000 2.123 35 D HA -0.144 4.496 4.640 -0.000 0.000 0.196 35 D C 1.733 178.116 176.300 0.138 0.000 0.992 35 D CA 1.182 55.259 54.000 0.128 0.000 0.833 35 D CB -0.464 40.410 40.800 0.124 0.000 0.954 35 D HN 0.547 nan 8.370 nan 0.000 0.455 36 F N 0.923 120.884 119.950 0.019 0.000 2.146 36 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 36 F C 2.028 177.817 175.800 -0.018 0.000 1.096 36 F CA 0.946 58.938 58.000 -0.014 0.000 1.275 36 F CB -0.275 38.713 39.000 -0.020 0.000 1.008 36 F HN -0.099 nan 8.300 nan 0.000 0.480 37 I N 0.484 120.963 120.570 -0.152 0.000 2.226 37 I HA -0.337 3.833 4.170 -0.000 0.000 0.245 37 I C 2.143 178.168 176.117 -0.154 0.000 1.100 37 I CA 1.737 62.882 61.300 -0.259 0.000 1.374 37 I CB -0.728 37.169 38.000 -0.172 0.000 1.057 37 I HN 0.216 nan 8.210 nan 0.000 0.413 38 N N 0.777 119.480 118.700 0.005 0.000 2.104 38 N HA -0.236 4.504 4.740 -0.000 0.000 0.190 38 N C 1.837 177.360 175.510 0.022 0.000 1.024 38 N CA 1.381 54.501 53.050 0.117 0.000 0.853 38 N CB -0.019 38.559 38.487 0.152 0.000 1.008 38 N HN 0.276 nan 8.380 nan 0.000 0.424 39 E N -0.994 119.163 120.200 -0.073 0.000 2.047 39 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 39 E C 1.426 177.903 176.600 -0.204 0.000 0.987 39 E CA 1.236 57.575 56.400 -0.101 0.000 0.799 39 E CB -0.066 29.576 29.700 -0.096 0.000 0.752 39 E HN 0.338 nan 8.360 nan 0.000 0.449 40 T N -0.537 113.768 114.554 -0.414 0.000 2.942 40 T HA -0.097 4.253 4.350 -0.000 0.000 0.265 40 T C 0.791 175.325 174.700 -0.277 0.000 1.062 40 T CA 0.752 62.570 62.100 -0.469 0.000 1.139 40 T CB -0.103 68.251 68.868 -0.856 0.000 0.883 40 T HN 0.164 nan 8.240 nan 0.000 0.468 41 Y N 0.699 120.729 120.300 -0.451 0.000 2.493 41 Y HA 0.527 5.077 4.550 -0.000 0.000 0.275 41 Y C 1.934 177.516 175.900 -0.531 0.000 1.183 41 Y CA -0.937 56.820 58.100 -0.571 0.000 1.258 41 Y CB -0.508 37.382 38.460 -0.949 0.000 1.108 41 Y HN 0.164 nan 8.280 nan 0.000 0.521 42 A N 0.382 123.097 122.820 -0.176 0.000 1.908 42 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 42 A C 2.342 179.887 177.584 -0.065 0.000 1.181 42 A CA 1.674 53.677 52.037 -0.056 0.000 0.627 42 A CB -0.213 18.786 19.000 -0.001 0.000 0.818 42 A HN 0.294 nan 8.150 nan 0.000 0.445 43 K N -0.236 120.100 120.400 -0.107 0.000 2.097 43 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 43 K C 1.627 178.156 176.600 -0.119 0.000 1.049 43 K CA 1.245 57.478 56.287 -0.090 0.000 0.933 43 K CB -0.382 32.063 32.500 -0.093 0.000 0.717 43 K HN 0.501 nan 8.250 nan 0.000 0.442 44 N N 0.377 118.958 118.700 -0.198 0.000 2.166 44 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 44 N C 1.783 177.232 175.510 -0.101 0.000 1.019 44 N CA 1.232 54.174 53.050 -0.181 0.000 0.856 44 N CB -0.159 38.167 38.487 -0.269 0.000 0.993 44 N HN 0.224 nan 8.380 nan 0.000 0.426 45 Y N 1.673 121.850 120.300 -0.205 0.000 2.395 45 Y HA 0.003 4.553 4.550 -0.000 0.000 0.293 45 Y C 1.971 177.385 175.900 -0.809 0.000 1.123 45 Y CA -0.066 57.717 58.100 -0.529 0.000 1.227 45 Y CB -0.464 37.730 38.460 -0.443 0.000 1.012 45 Y HN -0.029 nan 8.280 nan 0.000 0.552 46 D N -0.618 119.667 120.400 -0.191 0.000 2.117 46 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 46 D C 2.013 178.273 176.300 -0.067 0.000 0.987 46 D CA 1.885 55.848 54.000 -0.062 0.000 0.829 46 D CB -0.345 40.470 40.800 0.026 0.000 0.961 46 D HN 0.267 nan 8.370 nan 0.000 0.460 47 T N 0.975 115.482 114.554 -0.078 0.000 2.746 47 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 47 T C 2.227 176.894 174.700 -0.055 0.000 1.039 47 T CA 0.597 62.669 62.100 -0.047 0.000 1.142 47 T CB -0.201 68.643 68.868 -0.040 0.000 0.866 47 T HN 0.145 nan 8.240 nan 0.000 0.444 48 L N -0.515 120.629 121.223 -0.131 0.000 2.109 48 L HA -0.016 4.324 4.340 -0.000 0.000 0.207 48 L C 2.419 179.267 176.870 -0.037 0.000 1.086 48 L CA 1.102 55.877 54.840 -0.108 0.000 0.760 48 L CB -0.523 41.459 42.059 -0.129 0.000 0.910 48 L HN 0.253 nan 8.230 nan 0.000 0.437 49 Y N -0.289 120.029 120.300 0.030 0.000 2.293 49 Y HA -0.195 4.355 4.550 -0.000 0.000 0.291 49 Y C 2.392 178.296 175.900 0.007 0.000 1.137 49 Y CA 0.226 58.328 58.100 0.005 0.000 1.202 49 Y CB -0.848 37.617 38.460 0.008 0.000 0.990 49 Y HN 0.201 nan 8.280 nan 0.000 0.537 50 D N 0.670 121.150 120.400 0.134 0.000 2.117 50 D HA -0.075 4.565 4.640 -0.000 0.000 0.197 50 D C 1.040 177.372 176.300 0.052 0.000 0.987 50 D CA 1.043 55.090 54.000 0.079 0.000 0.829 50 D CB -0.320 40.509 40.800 0.049 0.000 0.961 50 D HN 0.363 nan 8.370 nan 0.000 0.460 54 R N 1.053 121.568 120.500 0.024 0.000 2.080 54 R HA -0.128 4.212 4.340 -0.000 0.000 0.236 54 R C 1.327 177.639 176.300 0.021 0.000 1.137 54 R CA 2.296 58.408 56.100 0.021 0.000 0.943 54 R CB -0.062 30.247 30.300 0.015 0.000 0.846 54 R HN 0.160 nan 8.270 nan 0.000 0.431 55 D N 0.107 120.516 120.400 0.015 0.000 2.178 55 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 55 D C 1.844 178.145 176.300 0.002 0.000 0.980 55 D CA 1.141 55.145 54.000 0.007 0.000 0.842 55 D CB -0.031 40.768 40.800 -0.001 0.000 0.948 55 D HN 0.336 nan 8.370 nan 0.000 0.472 56 I N 0.240 120.814 120.570 0.007 0.000 2.162 56 I HA -0.194 3.975 4.170 -0.000 0.000 0.238 56 I C 2.372 178.516 176.117 0.045 0.000 1.076 56 I CA 0.651 61.952 61.300 0.001 0.000 1.353 56 I CB -0.148 37.848 38.000 -0.005 0.000 1.063 56 I HN -0.055 nan 8.210 nan 0.000 0.408 57 L N 0.312 121.563 121.223 0.047 0.000 2.201 57 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 57 L C 2.535 179.458 176.870 0.087 0.000 1.105 57 L CA 1.277 56.155 54.840 0.062 0.000 0.775 57 L CB -0.432 41.650 42.059 0.037 0.000 0.913 57 L HN 0.328 nan 8.230 nan 0.000 0.440 58 S N -1.476 114.272 115.700 0.080 0.000 2.593 58 S HA -0.166 4.304 4.470 -0.000 0.000 0.217 58 S C 0.925 175.625 174.600 0.167 0.000 0.966 58 S CA -0.372 57.883 58.200 0.091 0.000 0.914 58 S CB -0.418 62.815 63.200 0.055 0.000 0.776 58 S HN 0.484 nan 8.310 nan 0.000 0.523 59 Y N 1.709 122.016 120.300 0.011 0.000 3.305 59 Y HA -0.226 4.324 4.550 -0.000 0.000 0.212 59 Y C 0.039 175.945 175.900 0.011 0.000 1.248 59 Y CA 0.459 58.568 58.100 0.015 0.000 1.359 59 Y CB -2.081 36.383 38.460 0.007 0.000 1.407 59 Y HN 0.442 nan 8.280 nan 0.000 0.572 60 N N 2.148 120.846 118.700 -0.002 0.000 3.050 60 N HA 0.063 4.803 4.740 -0.000 0.000 0.289 60 N C 1.280 176.742 175.510 -0.080 0.000 1.209 60 N CA 0.241 53.282 53.050 -0.015 0.000 1.154 60 N CB -0.092 38.398 38.487 0.004 0.000 1.444 60 N HN 0.442 nan 8.380 nan 0.000 0.529 61 I N 1.137 121.608 120.570 -0.164 0.000 2.113 61 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 61 I C 2.244 178.308 176.117 -0.089 0.000 1.064 61 I CA 0.937 62.119 61.300 -0.196 0.000 1.320 61 I CB -1.165 36.651 38.000 -0.306 0.000 1.028 61 I HN 0.187 nan 8.210 nan 0.000 0.406 62 V N 1.331 121.204 119.914 -0.068 0.000 2.233 62 V HA -0.362 3.758 4.120 -0.000 0.000 0.252 62 V C 2.263 178.352 176.094 -0.009 0.000 1.063 62 V CA 2.555 64.834 62.300 -0.035 0.000 1.032 62 V CB -1.290 30.520 31.823 -0.022 0.000 0.645 62 V HN 0.380 nan 8.190 nan 0.000 0.446 63 N N -0.046 118.648 118.700 -0.010 0.000 2.061 63 N HA -0.154 4.586 4.740 -0.000 0.000 0.193 63 N C 1.637 177.154 175.510 0.011 0.000 1.030 63 N CA 1.854 54.902 53.050 -0.003 0.000 0.856 63 N CB -0.399 38.084 38.487 -0.008 0.000 1.023 63 N HN 0.510 nan 8.380 nan 0.000 0.424 64 I N 0.682 121.266 120.570 0.023 0.000 2.226 64 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 64 I C 2.136 178.309 176.117 0.094 0.000 1.100 64 I CA 1.096 62.428 61.300 0.054 0.000 1.374 64 I CB -0.164 37.885 38.000 0.082 0.000 1.057 64 I HN 0.132 nan 8.210 nan 0.000 0.413 65 K N 1.045 121.520 120.400 0.124 0.000 2.057 65 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 65 K C 1.654 178.309 176.600 0.092 0.000 1.049 65 K CA 1.919 58.290 56.287 0.141 0.000 0.931 65 K CB -0.375 32.174 32.500 0.081 0.000 0.714 65 K HN 0.467 nan 8.250 nan 0.000 0.440 66 N N -0.261 118.478 118.700 0.064 0.000 2.422 66 N HA -0.051 4.689 4.740 -0.000 0.000 0.181 66 N C 1.278 176.842 175.510 0.089 0.000 1.080 66 N CA 0.728 53.822 53.050 0.074 0.000 0.893 66 N CB -0.451 38.070 38.487 0.057 0.000 0.973 66 N HN -0.035 nan 8.380 nan 0.000 0.456 67 T N 1.479 116.066 114.554 0.055 0.000 2.643 67 T HA -0.007 4.343 4.350 -0.000 0.000 0.264 67 T C 1.824 176.592 174.700 0.113 0.000 1.045 67 T CA 1.077 63.207 62.100 0.050 0.000 1.155 67 T CB -0.435 68.442 68.868 0.015 0.000 0.863 67 T HN 0.125 nan 8.240 nan 0.000 0.420 68 L N 0.721 121.990 121.223 0.076 0.000 2.046 68 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 68 L C 2.980 179.897 176.870 0.077 0.000 1.077 68 L CA 1.209 56.083 54.840 0.057 0.000 0.747 68 L CB -1.214 40.850 42.059 0.008 0.000 0.896 68 L HN 0.307 nan 8.230 nan 0.000 0.432 69 T N -0.164 114.445 114.554 0.092 0.000 2.720 69 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 69 T C 1.602 176.360 174.700 0.095 0.000 1.037 69 T CA 1.609 63.757 62.100 0.080 0.000 1.144 69 T CB -0.384 68.533 68.868 0.082 0.000 0.864 69 T HN 0.245 nan 8.240 nan 0.000 0.444 70 F N 2.065 122.017 119.950 0.003 0.000 2.102 70 F HA -0.010 4.517 4.527 -0.000 0.000 0.298 70 F C 2.413 178.212 175.800 -0.001 0.000 1.105 70 F CA 1.157 59.157 58.000 0.001 0.000 1.239 70 F CB -0.453 38.548 39.000 0.003 0.000 0.991 70 F HN 0.136 nan 8.300 nan 0.000 0.474 71 A N -0.135 122.819 122.820 0.224 0.000 2.178 71 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 71 A C 1.951 179.529 177.584 -0.011 0.000 1.157 71 A CA 1.266 53.370 52.037 0.113 0.000 0.689 71 A CB -0.970 18.106 19.000 0.127 0.000 0.787 71 A HN 0.536 nan 8.150 nan 0.000 0.465 72 L N -1.381 119.821 121.223 -0.035 0.000 2.616 72 L HA 0.155 4.495 4.340 -0.000 0.000 0.229 72 L C 0.566 177.384 176.870 -0.088 0.000 1.110 72 L CA -0.365 54.444 54.840 -0.052 0.000 0.884 72 L CB 0.063 42.105 42.059 -0.028 0.000 1.115 72 L HN 0.167 nan 8.230 nan 0.000 0.481 73 R N 1.575 121.984 120.500 -0.152 0.000 2.488 73 R HA -0.087 4.253 4.340 -0.000 0.000 0.317 73 R C -0.027 176.197 176.300 -0.126 0.000 0.941 73 R CA 0.505 56.504 56.100 -0.169 0.000 1.076 73 R CB -0.231 29.892 30.300 -0.294 0.000 0.917 73 R HN 0.131 nan 8.270 nan 0.000 0.407 74 D N 0.372 120.719 120.400 -0.088 0.000 2.837 74 D HA -0.196 4.444 4.640 -0.000 0.000 0.230 74 D C -0.592 175.671 176.300 -0.061 0.000 1.152 74 D CA 1.316 55.275 54.000 -0.067 0.000 0.736 74 D CB -0.783 39.977 40.800 -0.067 0.000 1.084 74 D HN 0.691 nan 8.370 nan 0.000 0.429 75 A N 0.809 123.591 122.820 -0.064 0.000 2.450 75 A HA 0.444 4.764 4.320 -0.000 0.000 0.255 75 A C 1.046 178.591 177.584 -0.065 0.000 1.096 75 A CA 0.391 52.390 52.037 -0.064 0.000 0.778 75 A CB 0.605 19.563 19.000 -0.070 0.000 1.031 75 A HN 0.343 nan 8.150 nan 0.000 0.494 76 S N 2.907 118.568 115.700 -0.065 0.000 2.593 76 S HA 0.311 4.781 4.470 -0.000 0.000 0.269 76 S C -1.734 172.780 174.600 -0.144 0.000 1.334 76 S CA -0.671 57.486 58.200 -0.072 0.000 1.015 76 S CB 0.448 63.621 63.200 -0.044 0.000 0.912 76 S HN 0.441 nan 8.310 nan 0.000 0.541 77 P HA -0.132 nan 4.420 nan 0.000 0.216 77 P C 1.639 178.505 177.300 -0.724 0.000 1.154 77 P CA 1.869 64.756 63.100 -0.355 0.000 0.865 77 P CB -0.279 31.282 31.700 -0.231 0.000 0.789 78 S N -0.531 114.763 115.700 -0.676 0.000 2.368 78 S HA -0.162 4.308 4.470 -0.000 0.000 0.226 78 S C 2.035 176.416 174.600 -0.364 0.000 1.044 78 S CA 1.808 59.652 58.200 -0.594 0.000 1.062 78 S CB -1.634 61.530 63.200 -0.061 0.000 0.931 78 S HN -0.011 nan 8.310 nan 0.000 0.440 79 V N 2.283 122.068 119.914 -0.214 0.000 2.358 79 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 79 V C 2.410 178.409 176.094 -0.158 0.000 1.047 79 V CA 1.532 63.753 62.300 -0.133 0.000 1.035 79 V CB -0.659 31.122 31.823 -0.070 0.000 0.658 79 V HN 0.418 nan 8.190 nan 0.000 0.452 80 K N -0.221 120.066 120.400 -0.188 0.000 2.044 80 K HA -0.224 4.096 4.320 -0.000 0.000 0.210 80 K C 2.120 178.616 176.600 -0.173 0.000 1.049 80 K CA 1.659 57.851 56.287 -0.159 0.000 0.927 80 K CB -0.381 32.024 32.500 -0.158 0.000 0.713 80 K HN 0.287 nan 8.250 nan 0.000 0.443 81 L N 0.233 121.296 121.223 -0.266 0.000 2.109 81 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 81 L C 2.366 179.133 176.870 -0.172 0.000 1.086 81 L CA 1.048 55.757 54.840 -0.219 0.000 0.760 81 L CB -0.337 41.548 42.059 -0.289 0.000 0.910 81 L HN 0.151 nan 8.230 nan 0.000 0.437 82 A N -0.938 121.748 122.820 -0.224 0.000 1.902 82 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 82 A C 2.336 179.880 177.584 -0.067 0.000 1.181 82 A CA 2.385 54.283 52.037 -0.231 0.000 0.623 82 A CB -1.008 17.776 19.000 -0.361 0.000 0.818 82 A HN 0.416 nan 8.150 nan 0.000 0.443 83 T N 0.160 114.668 114.554 -0.077 0.000 2.777 83 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 83 T C 1.841 176.483 174.700 -0.098 0.000 1.040 83 T CA 1.410 63.469 62.100 -0.069 0.000 1.141 83 T CB -0.421 68.412 68.868 -0.058 0.000 0.868 83 T HN 0.359 nan 8.240 nan 0.000 0.444 84 L N 1.861 123.036 121.223 -0.080 0.000 1.989 84 L HA -0.135 4.205 4.340 -0.000 0.000 0.211 84 L C 2.769 179.621 176.870 -0.028 0.000 1.071 84 L CA 2.588 57.398 54.840 -0.049 0.000 0.749 84 L CB -1.427 40.624 42.059 -0.013 0.000 0.890 84 L HN 0.404 nan 8.230 nan 0.000 0.431 85 T N -1.972 112.578 114.554 -0.007 0.000 2.833 85 T HA -0.211 4.139 4.350 -0.000 0.000 0.269 85 T C 1.979 176.586 174.700 -0.155 0.000 1.054 85 T CA 1.405 63.525 62.100 0.033 0.000 1.135 85 T CB -0.672 68.249 68.868 0.088 0.000 0.869 85 T HN 0.327 nan 8.240 nan 0.000 0.466 86 L N 0.581 121.609 121.223 -0.325 0.000 2.046 86 L HA 0.151 4.491 4.340 -0.000 0.000 0.208 86 L C 2.270 178.961 176.870 -0.299 0.000 1.077 86 L CA 1.743 56.261 54.840 -0.537 0.000 0.747 86 L CB -1.010 40.751 42.059 -0.496 0.000 0.896 86 L HN 0.400 nan 8.230 nan 0.000 0.432 87 L N -0.238 120.833 121.223 -0.253 0.000 2.201 87 L HA 0.051 4.391 4.340 -0.000 0.000 0.212 87 L C 2.421 179.105 176.870 -0.309 0.000 1.105 87 L CA 1.774 56.422 54.840 -0.320 0.000 0.775 87 L CB -1.009 40.840 42.059 -0.349 0.000 0.913 87 L HN 0.270 nan 8.230 nan 0.000 0.440 88 A N -1.281 121.404 122.820 -0.225 0.000 1.883 88 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 88 A C 2.501 179.947 177.584 -0.229 0.000 1.186 88 A CA 2.022 53.904 52.037 -0.258 0.000 0.624 88 A CB -1.177 17.688 19.000 -0.225 0.000 0.822 88 A HN 0.488 nan 8.150 nan 0.000 0.444 89 S N -0.771 114.817 115.700 -0.186 0.000 2.356 89 S HA -0.132 4.338 4.470 -0.000 0.000 0.223 89 S C 1.958 176.423 174.600 -0.224 0.000 1.032 89 S CA 1.521 59.610 58.200 -0.186 0.000 1.005 89 S CB -0.495 62.623 63.200 -0.136 0.000 0.867 89 S HN 0.340 nan 8.310 nan 0.000 0.449 90 V N 1.965 121.752 119.914 -0.213 0.000 2.287 90 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 90 V C 2.138 178.121 176.094 -0.185 0.000 1.053 90 V CA 1.811 63.990 62.300 -0.202 0.000 1.027 90 V CB -0.647 31.042 31.823 -0.223 0.000 0.646 90 V HN 0.487 nan 8.190 nan 0.000 0.447 91 I N -0.599 119.835 120.570 -0.226 0.000 2.361 91 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 91 I C 2.579 178.651 176.117 -0.075 0.000 1.133 91 I CA 1.574 62.791 61.300 -0.138 0.000 1.413 91 I CB -0.292 37.599 38.000 -0.181 0.000 1.073 91 I HN 0.291 nan 8.210 nan 0.000 0.424 92 K N 0.526 120.856 120.400 -0.117 0.000 2.155 92 K HA -0.147 4.173 4.320 -0.000 0.000 0.203 92 K C 2.066 178.624 176.600 -0.071 0.000 1.052 92 K CA 1.149 57.382 56.287 -0.091 0.000 0.948 92 K CB 0.087 32.516 32.500 -0.118 0.000 0.728 92 K HN 0.241 nan 8.250 nan 0.000 0.448 93 K N 0.486 120.828 120.400 -0.097 0.000 2.098 93 K HA 0.016 4.336 4.320 -0.000 0.000 0.203 93 K C 1.968 178.566 176.600 -0.003 0.000 1.051 93 K CA 0.673 56.913 56.287 -0.079 0.000 0.957 93 K CB 0.050 32.466 32.500 -0.141 0.000 0.738 93 K HN 0.005 nan 8.250 nan 0.000 0.447 94 L N 1.171 122.405 121.223 0.019 0.000 2.127 94 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 94 L C 1.782 178.777 176.870 0.207 0.000 1.089 94 L CA 0.980 55.899 54.840 0.132 0.000 0.757 94 L CB -0.433 41.671 42.059 0.076 0.000 0.899 94 L HN 0.196 nan 8.230 nan 0.000 0.434 95 N N -0.048 118.727 118.700 0.126 0.000 2.443 95 N HA -0.157 4.583 4.740 -0.000 0.000 0.184 95 N C 1.611 177.165 175.510 0.073 0.000 1.037 95 N CA 0.885 54.010 53.050 0.124 0.000 0.896 95 N CB 0.051 38.585 38.487 0.078 0.000 0.959 95 N HN 0.256 nan 8.380 nan 0.000 0.442 96 K N -0.624 119.807 120.400 0.053 0.000 2.155 96 K HA 0.027 4.347 4.320 -0.000 0.000 0.203 96 K C 1.262 177.879 176.600 0.028 0.000 1.052 96 K CA 0.738 57.039 56.287 0.024 0.000 0.948 96 K CB 0.168 32.673 32.500 0.008 0.000 0.728 96 K HN 0.178 nan 8.250 nan 0.000 0.448 97 I N -0.007 120.601 120.570 0.063 0.000 2.364 97 I HA -0.089 4.081 4.170 -0.000 0.000 0.241 97 I C 0.839 176.921 176.117 -0.059 0.000 1.082 97 I CA 0.759 62.072 61.300 0.021 0.000 1.401 97 I CB 0.320 38.377 38.000 0.095 0.000 1.126 97 I HN 0.019 nan 8.210 nan 0.000 0.429 98 Q N -1.382 118.392 119.800 -0.044 0.000 2.495 98 Q HA 0.274 4.614 4.340 -0.000 0.000 0.287 98 Q C -1.036 175.033 176.000 0.115 0.000 1.078 98 Q CA -0.901 54.849 55.803 -0.088 0.000 0.793 98 Q CB 1.763 30.247 28.738 -0.424 0.000 1.459 98 Q HN 0.145 nan 8.270 nan 0.000 0.422 99 H N 0.850 119.916 119.070 -0.006 0.000 2.899 99 H HA 0.239 4.795 4.556 0.000 0.000 0.303 99 H C -1.082 174.295 175.328 0.082 0.000 1.042 99 H CA 0.599 56.666 56.048 0.033 0.000 1.479 99 H CB 0.269 30.038 29.762 0.011 0.000 1.493 99 H HN 0.511 nan 8.280 nan 0.000 0.534 100 T N 3.200 117.866 114.554 0.187 0.000 2.840 100 T HA 0.318 4.668 4.350 -0.000 0.000 0.287 100 T C -0.294 174.386 174.700 -0.033 0.000 0.991 100 T CA -1.133 61.005 62.100 0.062 0.000 0.964 100 T CB 1.101 70.104 68.868 0.225 0.000 0.954 100 T HN 0.482 nan 8.240 nan 0.000 0.438 101 D N 2.165 122.484 120.400 -0.134 0.000 2.383 101 D HA 0.427 5.067 4.640 -0.000 0.000 0.248 101 D C 1.410 177.711 176.300 0.001 0.000 1.170 101 D CA -0.291 53.656 54.000 -0.089 0.000 0.977 101 D CB 1.621 42.356 40.800 -0.108 0.000 1.120 101 D HN 0.723 nan 8.370 nan 0.000 0.481 102 A N 0.749 123.530 122.820 -0.065 0.000 2.067 102 A HA 0.132 4.452 4.320 -0.000 0.000 0.219 102 A C 1.192 178.647 177.584 -0.215 0.000 1.158 102 A CA 1.173 53.083 52.037 -0.211 0.000 0.661 102 A CB -0.362 18.283 19.000 -0.591 0.000 0.801 102 A HN 0.592 nan 8.150 nan 0.000 0.452 106 S N 0.479 116.239 115.700 0.100 0.000 2.365 106 S HA -0.250 4.220 4.470 -0.000 0.000 0.225 106 S C 1.993 176.665 174.600 0.121 0.000 1.039 106 S CA 2.652 60.945 58.200 0.154 0.000 1.033 106 S CB 0.023 63.310 63.200 0.144 0.000 0.887 106 S HN 0.571 nan 8.310 nan 0.000 0.447 107 E N -0.169 120.079 120.200 0.081 0.000 2.058 107 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 107 E C 2.092 178.736 176.600 0.073 0.000 0.997 107 E CA 1.508 57.947 56.400 0.065 0.000 0.801 107 E CB -0.256 29.471 29.700 0.044 0.000 0.746 107 E HN 0.389 nan 8.360 nan 0.000 0.450 108 V N 0.700 120.673 119.914 0.098 0.000 2.287 108 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 108 V C 2.207 178.335 176.094 0.056 0.000 1.053 108 V CA 1.819 64.168 62.300 0.081 0.000 1.027 108 V CB -0.412 31.475 31.823 0.107 0.000 0.646 108 V HN 0.319 nan 8.190 nan 0.000 0.447 109 I N 0.052 120.667 120.570 0.074 0.000 2.226 109 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 109 I C 2.252 178.419 176.117 0.082 0.000 1.100 109 I CA 1.548 62.891 61.300 0.071 0.000 1.374 109 I CB -0.522 37.536 38.000 0.097 0.000 1.057 109 I HN 0.309 nan 8.210 nan 0.000 0.413 110 D N 0.921 121.374 120.400 0.089 0.000 2.190 110 D HA -0.159 4.481 4.640 -0.000 0.000 0.200 110 D C 2.178 178.500 176.300 0.037 0.000 0.992 110 D CA 1.558 55.597 54.000 0.065 0.000 0.854 110 D CB -0.488 40.346 40.800 0.056 0.000 0.936 110 D HN 0.437 nan 8.370 nan 0.000 0.462 111 G N 0.533 109.351 108.800 0.029 0.000 2.404 111 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.215 111 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.215 111 G C 1.773 176.670 174.900 -0.004 0.000 1.174 111 G CA 0.169 45.275 45.100 0.009 0.000 0.780 111 G HN 0.275 nan 8.290 nan 0.000 0.537 112 I N 0.165 120.734 120.570 -0.002 0.000 2.454 112 I HA -0.088 4.082 4.170 -0.000 0.000 0.254 112 I C 2.117 178.225 176.117 -0.014 0.000 1.156 112 I CA 0.492 61.780 61.300 -0.019 0.000 1.433 112 I CB 0.217 38.207 38.000 -0.017 0.000 1.082 112 I HN 0.049 nan 8.210 nan 0.000 0.432 113 V N 0.355 120.275 119.914 0.010 0.000 3.578 113 V HA 0.322 4.442 4.120 -0.000 0.000 0.290 113 V C 1.137 177.237 176.094 0.010 0.000 1.376 113 V CA 0.103 62.414 62.300 0.019 0.000 1.083 113 V CB -0.078 31.776 31.823 0.052 0.000 0.911 113 V HN 0.300 nan 8.190 nan 0.000 0.433 114 A N 0.277 123.098 122.820 0.002 0.000 2.386 114 A HA 0.353 4.673 4.320 -0.000 0.000 0.246 114 A C 0.780 178.359 177.584 -0.008 0.000 1.089 114 A CA -0.012 52.024 52.037 -0.002 0.000 0.790 114 A CB -0.005 18.992 19.000 -0.005 0.000 1.042 114 A HN 0.523 nan 8.150 nan 0.000 0.497 115 E N -0.421 119.776 120.200 -0.005 0.000 2.230 115 E HA -0.238 4.112 4.350 -0.000 0.000 0.206 115 E C 0.609 177.208 176.600 -0.001 0.000 1.309 115 E CA 1.070 57.467 56.400 -0.004 0.000 0.697 115 E CB -1.570 28.124 29.700 -0.009 0.000 1.146 115 E HN 0.953 nan 8.360 nan 0.000 0.363 116 E N 0.453 120.655 120.200 0.003 0.000 2.150 116 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 116 E C 1.557 178.163 176.600 0.009 0.000 0.985 116 E CA 1.426 57.829 56.400 0.006 0.000 0.814 116 E CB 0.157 29.861 29.700 0.008 0.000 0.752 116 E HN 0.288 nan 8.360 nan 0.000 0.466 117 Q N 0.567 120.372 119.800 0.009 0.000 2.079 117 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 117 Q C 2.121 178.132 176.000 0.019 0.000 0.974 117 Q CA 1.722 57.532 55.803 0.012 0.000 0.840 117 Q CB -0.111 28.633 28.738 0.010 0.000 0.898 117 Q HN 0.373 nan 8.270 nan 0.000 0.430 118 Q N -0.554 119.257 119.800 0.018 0.000 2.096 118 Q HA -0.150 4.189 4.340 -0.000 0.000 0.204 118 Q C 2.021 178.047 176.000 0.044 0.000 0.982 118 Q CA 1.639 57.459 55.803 0.028 0.000 0.850 118 Q CB 0.028 28.776 28.738 0.016 0.000 0.901 118 Q HN 0.256 nan 8.270 nan 0.000 0.422 119 V N 0.540 120.468 119.914 0.022 0.000 2.323 119 V HA -0.237 3.883 4.120 -0.000 0.000 0.244 119 V C 2.124 178.254 176.094 0.060 0.000 1.041 119 V CA 1.411 63.723 62.300 0.019 0.000 1.025 119 V CB -0.416 31.395 31.823 -0.020 0.000 0.656 119 V HN 0.328 nan 8.190 nan 0.000 0.451 120 I N 1.113 121.705 120.570 0.036 0.000 2.264 120 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 120 I C 2.572 178.709 176.117 0.033 0.000 1.111 120 I CA 1.791 63.110 61.300 0.030 0.000 1.382 120 I CB -0.830 37.178 38.000 0.014 0.000 1.060 120 I HN 0.414 nan 8.210 nan 0.000 0.418 121 G N 0.277 109.099 108.800 0.036 0.000 2.440 121 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.218 121 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.218 121 G C 1.623 176.527 174.900 0.007 0.000 1.154 121 G CA 0.736 45.845 45.100 0.015 0.000 0.767 121 G HN 0.387 nan 8.290 nan 0.000 0.552 122 F N 1.169 121.069 119.950 -0.084 0.000 2.075 122 F HA -0.008 4.519 4.527 -0.000 0.000 0.297 122 F C 2.564 178.289 175.800 -0.124 0.000 1.113 122 F CA 1.323 59.262 58.000 -0.102 0.000 1.218 122 F CB -0.142 38.819 39.000 -0.066 0.000 0.984 122 F HN 0.084 nan 8.300 nan 0.000 0.472 123 I N 0.281 120.977 120.570 0.211 0.000 2.236 123 I HA -0.381 3.789 4.170 -0.000 0.000 0.249 123 I C 2.151 178.214 176.117 -0.090 0.000 1.102 123 I CA 1.848 63.194 61.300 0.077 0.000 1.365 123 I CB -0.511 37.521 38.000 0.053 0.000 1.051 123 I HN 0.352 nan 8.210 nan 0.000 0.420 124 Q N -0.523 119.208 119.800 -0.115 0.000 2.376 124 Q HA -0.006 4.334 4.340 -0.000 0.000 0.206 124 Q C 1.803 177.640 176.000 -0.273 0.000 0.921 124 Q CA 0.622 56.337 55.803 -0.146 0.000 0.911 124 Q CB 0.441 29.129 28.738 -0.084 0.000 1.032 124 Q HN 0.460 nan 8.270 nan 0.000 0.510 125 K N -0.010 120.136 120.400 -0.422 0.000 2.386 125 K HA 0.140 4.460 4.320 -0.000 0.000 0.237 125 K C 1.710 177.484 176.600 -1.377 0.000 1.122 125 K CA -0.205 55.592 56.287 -0.816 0.000 0.838 125 K CB 0.112 32.304 32.500 -0.514 0.000 1.364 125 K HN -0.199 nan 8.250 nan 0.000 0.440 126 K N 0.981 120.778 120.400 -1.004 0.000 2.032 126 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 126 K C 2.228 178.336 176.600 -0.819 0.000 1.048 126 K CA 1.454 57.218 56.287 -0.871 0.000 0.927 126 K CB -0.291 31.833 32.500 -0.625 0.000 0.712 126 K HN 0.237 nan 8.250 nan 0.000 0.441 127 c N 1.178 119.158 118.600 -1.033 0.000 2.401 127 c HA -0.146 4.424 4.570 -0.000 0.000 0.276 127 c C 2.462 176.313 174.090 -0.397 0.000 1.233 127 c CA 1.257 57.204 56.329 -0.637 0.000 1.753 127 c CB -0.539 41.742 42.510 -0.382 0.000 2.029 127 c HN 0.434 nan 8.230 nan 0.000 0.478 128 K N -0.870 119.300 120.400 -0.382 0.000 2.032 128 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 128 K C 1.881 178.436 176.600 -0.076 0.000 1.048 128 K CA 1.946 58.103 56.287 -0.216 0.000 0.927 128 K CB -0.387 32.013 32.500 -0.168 0.000 0.712 128 K HN 0.565 nan 8.250 nan 0.000 0.441 129 Y N 1.299 121.484 120.300 -0.192 0.000 2.145 129 Y HA -0.170 4.380 4.550 -0.000 0.000 0.286 129 Y C 1.997 177.828 175.900 -0.115 0.000 1.145 129 Y CA 0.727 58.750 58.100 -0.128 0.000 1.148 129 Y CB -1.028 37.357 38.460 -0.125 0.000 0.981 129 Y HN 0.138 nan 8.280 nan 0.000 0.507 130 N N -0.207 118.475 118.700 -0.030 0.000 2.025 130 N HA -0.160 4.580 4.740 -0.000 0.000 0.194 130 N C 1.830 177.157 175.510 -0.305 0.000 1.044 130 N CA 2.239 55.240 53.050 -0.081 0.000 0.851 130 N CB -1.066 37.392 38.487 -0.049 0.000 1.036 130 N HN 0.289 nan 8.380 nan 0.000 0.422 131 T N 0.737 114.814 114.554 -0.795 0.000 2.721 131 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 131 T C 1.870 176.420 174.700 -0.249 0.000 1.038 131 T CA 1.936 63.444 62.100 -0.986 0.000 1.145 131 T CB -0.543 67.911 68.868 -0.690 0.000 0.858 131 T HN 0.380 nan 8.240 nan 0.000 0.459 132 T N 0.439 114.937 114.554 -0.093 0.000 2.851 132 T HA -0.004 4.346 4.350 -0.000 0.000 0.262 132 T C 1.581 176.323 174.700 0.070 0.000 1.043 132 T CA 0.816 62.922 62.100 0.010 0.000 1.140 132 T CB -0.524 68.359 68.868 0.025 0.000 0.872 132 T HN 0.454 nan 8.240 nan 0.000 0.446 133 Y N 0.859 121.158 120.300 -0.001 0.000 2.114 133 Y HA -0.308 4.242 4.550 0.000 0.000 0.282 133 Y C 2.297 178.248 175.900 0.085 0.000 1.165 133 Y CA 1.517 59.638 58.100 0.036 0.000 1.148 133 Y CB -0.476 38.017 38.460 0.056 0.000 0.972 133 Y HN 0.275 nan 8.280 nan 0.000 0.504 134 Y N 1.004 121.405 120.300 0.168 0.000 2.114 134 Y HA -0.245 4.305 4.550 -0.000 0.000 0.284 134 Y C 2.315 178.251 175.900 0.060 0.000 1.143 134 Y CA 2.259 60.461 58.100 0.171 0.000 1.135 134 Y CB -0.729 37.946 38.460 0.359 0.000 0.980 134 Y HN 0.155 nan 8.280 nan 0.000 0.499 135 N N -0.284 118.488 118.700 0.121 0.000 2.396 135 N HA -0.118 4.622 4.740 -0.000 0.000 0.180 135 N C 1.621 177.086 175.510 -0.076 0.000 1.028 135 N CA 1.248 54.307 53.050 0.015 0.000 0.893 135 N CB 0.083 38.632 38.487 0.102 0.000 0.967 135 N HN 0.265 nan 8.380 nan 0.000 0.440 136 V N 0.666 120.521 119.914 -0.097 0.000 3.217 136 V HA -0.031 4.089 4.120 -0.000 0.000 0.264 136 V C 1.439 177.428 176.094 -0.175 0.000 1.135 136 V CA 1.004 63.230 62.300 -0.123 0.000 1.142 136 V CB -0.286 31.463 31.823 -0.124 0.000 0.754 136 V HN 0.116 nan 8.190 nan 0.000 0.484 137 R N -0.429 119.929 120.500 -0.236 0.000 2.515 137 R HA 0.402 4.742 4.340 -0.000 0.000 0.294 137 R C 0.485 176.643 176.300 -0.237 0.000 1.021 137 R CA 0.145 56.097 56.100 -0.246 0.000 1.081 137 R CB 0.313 30.436 30.300 -0.295 0.000 1.263 137 R HN 0.417 nan 8.270 nan 0.000 0.557 138 S N 0.000 115.575 115.700 -0.208 0.000 2.498 138 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 138 S CA 0.000 58.089 58.200 -0.185 0.000 1.107 138 S CB 0.000 63.123 63.200 -0.129 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517