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 1odb_1_F DATA FIRST_RESID 0 DATA SEQUENCE STKLEEHLEG IVNIFHQYSV RKGHFDTLSK GELKQLLTKE LANTIKNIKD DATA SEQUENCE KAVIDEIFQG LDANQDEQVD FQEFISLVAI ALKAAHYHTH 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.586 174.600 -0.023 0.000 1.055 0 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 0 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 1 T N 0.630 115.174 114.554 -0.017 0.000 2.754 1 T HA 0.649 4.999 4.350 -0.000 0.000 0.286 1 T C 1.469 176.147 174.700 -0.038 0.000 0.997 1 T CA 0.727 62.818 62.100 -0.016 0.000 0.982 1 T CB 0.848 69.717 68.868 0.001 0.000 1.027 1 T HN 0.755 nan 8.240 nan 0.000 0.529 2 K N 0.225 120.605 120.400 -0.035 0.000 2.057 2 K HA 0.056 4.376 4.320 -0.000 0.000 0.207 2 K C 2.329 178.889 176.600 -0.067 0.000 1.049 2 K CA 1.538 57.770 56.287 -0.090 0.000 0.931 2 K CB -1.415 31.074 32.500 -0.018 0.000 0.714 2 K HN 0.690 nan 8.250 nan 0.000 0.440 3 L N 0.529 121.793 121.223 0.068 0.000 2.013 3 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 3 L C 2.659 179.579 176.870 0.083 0.000 1.073 3 L CA 2.371 57.290 54.840 0.132 0.000 0.753 3 L CB -0.356 41.755 42.059 0.085 0.000 0.890 3 L HN 0.587 nan 8.230 nan 0.000 0.432 4 E N -0.489 119.727 120.200 0.026 0.000 2.110 4 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 4 E C 1.987 178.586 176.600 -0.003 0.000 0.988 4 E CA 1.226 57.636 56.400 0.016 0.000 0.804 4 E CB 0.018 29.720 29.700 0.003 0.000 0.745 4 E HN 0.549 nan 8.360 nan 0.000 0.458 5 E N -0.158 120.005 120.200 -0.062 0.000 2.077 5 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 5 E C 2.041 178.595 176.600 -0.076 0.000 0.989 5 E CA 0.848 57.185 56.400 -0.105 0.000 0.800 5 E CB -0.003 29.577 29.700 -0.199 0.000 0.746 5 E HN 0.349 nan 8.360 nan 0.000 0.452 6 H N 0.285 119.373 119.070 0.029 0.000 2.353 6 H HA -0.089 4.467 4.556 -0.000 0.000 0.300 6 H C 2.287 177.644 175.328 0.049 0.000 1.090 6 H CA 1.029 57.100 56.048 0.038 0.000 1.327 6 H CB -0.185 29.597 29.762 0.032 0.000 1.383 6 H HN 0.164 nan 8.280 nan 0.000 0.508 7 L N 0.314 121.635 121.223 0.163 0.000 2.093 7 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 7 L C 2.589 179.516 176.870 0.095 0.000 1.085 7 L CA 1.178 56.092 54.840 0.124 0.000 0.755 7 L CB -0.279 41.835 42.059 0.092 0.000 0.904 7 L HN 0.250 nan 8.230 nan 0.000 0.435 8 E N 0.324 120.557 120.200 0.055 0.000 2.152 8 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 8 E C 2.205 178.828 176.600 0.039 0.000 0.983 8 E CA 0.937 57.348 56.400 0.018 0.000 0.818 8 E CB -0.080 29.619 29.700 -0.001 0.000 0.758 8 E HN 0.433 nan 8.360 nan 0.000 0.467 9 G N 1.319 110.162 108.800 0.073 0.000 2.422 9 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 9 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 9 G C 1.559 176.546 174.900 0.144 0.000 1.146 9 G CA 0.826 45.986 45.100 0.100 0.000 0.769 9 G HN 0.243 nan 8.290 nan 0.000 0.547 10 I N 0.318 120.995 120.570 0.179 0.000 2.202 10 I HA -0.155 4.015 4.170 -0.000 0.000 0.242 10 I C 2.786 179.087 176.117 0.307 0.000 1.091 10 I CA 0.486 61.945 61.300 0.265 0.000 1.368 10 I CB -0.312 37.854 38.000 0.277 0.000 1.058 10 I HN 0.023 nan 8.210 nan 0.000 0.410 11 V N 1.383 121.397 119.914 0.168 0.000 2.287 11 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 11 V C 2.192 178.222 176.094 -0.106 0.000 1.053 11 V CA 2.081 64.331 62.300 -0.084 0.000 1.027 11 V CB -0.916 30.692 31.823 -0.359 0.000 0.646 11 V HN 0.463 nan 8.190 nan 0.000 0.447 12 N N 0.115 118.807 118.700 -0.012 0.000 2.120 12 N HA -0.096 4.644 4.740 -0.000 0.000 0.188 12 N C 1.765 177.352 175.510 0.128 0.000 1.024 12 N CA 1.623 54.702 53.050 0.048 0.000 0.852 12 N CB -0.368 38.153 38.487 0.056 0.000 1.003 12 N HN 0.453 nan 8.380 nan 0.000 0.424 13 I N 0.076 120.754 120.570 0.180 0.000 2.252 13 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 13 I C 2.098 178.405 176.117 0.316 0.000 1.102 13 I CA 0.722 62.176 61.300 0.257 0.000 1.385 13 I CB -0.278 37.889 38.000 0.278 0.000 1.064 13 I HN -0.017 nan 8.210 nan 0.000 0.414 14 F N 1.505 121.509 119.950 0.091 0.000 2.120 14 F HA -0.311 4.216 4.527 -0.000 0.000 0.300 14 F C 2.514 178.390 175.800 0.127 0.000 1.095 14 F CA 2.008 59.958 58.000 -0.084 0.000 1.249 14 F CB -0.554 38.313 39.000 -0.220 0.000 0.995 14 F HN 0.116 nan 8.300 nan 0.000 0.480 15 H N -1.111 117.993 119.070 0.057 0.000 2.395 15 H HA -0.164 4.392 4.556 -0.000 0.000 0.299 15 H C 2.257 177.513 175.328 -0.120 0.000 1.070 15 H CA 0.860 56.872 56.048 -0.060 0.000 1.356 15 H CB -0.166 29.622 29.762 0.043 0.000 1.401 15 H HN 0.429 nan 8.280 nan 0.000 0.524 16 Q N 0.513 120.338 119.800 0.041 0.000 2.197 16 Q HA -0.214 4.126 4.340 -0.000 0.000 0.207 16 Q C 1.001 176.790 176.000 -0.351 0.000 0.984 16 Q CA 1.690 57.395 55.803 -0.164 0.000 0.869 16 Q CB 0.089 28.708 28.738 -0.198 0.000 0.906 16 Q HN 0.590 nan 8.270 nan 0.000 0.426 17 Y N -0.831 119.393 120.300 -0.127 0.000 2.479 17 Y HA 0.030 4.580 4.550 -0.000 0.000 0.283 17 Y C 2.777 178.554 175.900 -0.205 0.000 1.109 17 Y CA 0.688 58.698 58.100 -0.150 0.000 1.239 17 Y CB 0.120 38.497 38.460 -0.139 0.000 1.108 17 Y HN 0.252 nan 8.280 nan 0.000 0.548 18 S N 0.086 115.664 115.700 -0.204 0.000 2.383 18 S HA -0.154 4.316 4.470 -0.000 0.000 0.227 18 S C 1.952 176.510 174.600 -0.071 0.000 1.026 18 S CA 1.250 59.306 58.200 -0.240 0.000 0.981 18 S CB -1.259 61.640 63.200 -0.501 0.000 0.818 18 S HN 0.303 nan 8.310 nan 0.000 0.472 19 V N 0.012 119.846 119.914 -0.134 0.000 3.141 19 V HA 0.116 4.236 4.120 -0.000 0.000 0.265 19 V C 2.353 178.289 176.094 -0.264 0.000 1.126 19 V CA 0.926 63.090 62.300 -0.226 0.000 1.141 19 V CB -1.072 30.543 31.823 -0.345 0.000 0.743 19 V HN 0.357 nan 8.190 nan 0.000 0.492 20 R N 1.626 122.046 120.500 -0.134 0.000 2.096 20 R HA 0.152 4.492 4.340 -0.000 0.000 0.235 20 R C 1.036 177.329 176.300 -0.012 0.000 1.127 20 R CA 1.862 57.899 56.100 -0.105 0.000 0.968 20 R CB -0.374 29.886 30.300 -0.067 0.000 0.861 20 R HN 0.701 nan 8.270 nan 0.000 0.440 21 K N -0.264 120.193 120.400 0.094 0.000 2.533 21 K HA 0.519 4.839 4.320 -0.000 0.000 0.284 21 K C 0.395 177.106 176.600 0.186 0.000 1.025 21 K CA -0.296 56.075 56.287 0.141 0.000 0.900 21 K CB 0.088 32.623 32.500 0.058 0.000 1.519 21 K HN 0.156 nan 8.250 nan 0.000 0.432 22 G N 0.296 109.129 108.800 0.054 0.000 2.651 22 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.315 22 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.315 22 G C 0.143 174.884 174.900 -0.266 0.000 1.258 22 G CA 0.662 45.689 45.100 -0.121 0.000 1.002 22 G HN 1.317 nan 8.290 nan 0.000 0.551 23 H N 0.797 119.839 119.070 -0.046 0.000 2.646 23 H HA 0.366 4.922 4.556 -0.000 0.000 0.325 23 H C 1.062 176.428 175.328 0.064 0.000 1.075 23 H CA -0.165 55.826 56.048 -0.095 0.000 1.421 23 H CB 0.710 30.462 29.762 -0.017 0.000 1.461 23 H HN 0.289 nan 8.280 nan 0.000 0.525 24 F N 0.820 120.811 119.950 0.069 0.000 2.456 24 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 24 F C 1.964 177.736 175.800 -0.048 0.000 1.104 24 F CA 0.607 58.595 58.000 -0.020 0.000 1.435 24 F CB -0.148 38.823 39.000 -0.048 0.000 1.078 24 F HN 0.473 nan 8.300 nan 0.000 0.546 25 D N -0.540 119.978 120.400 0.197 0.000 2.349 25 D HA 0.031 4.671 4.640 -0.000 0.000 0.214 25 D C 0.495 176.955 176.300 0.267 0.000 1.063 25 D CA 0.437 54.537 54.000 0.166 0.000 0.847 25 D CB 0.279 41.174 40.800 0.158 0.000 0.933 25 D HN 0.236 nan 8.370 nan 0.000 0.513 26 T N -2.589 112.087 114.554 0.204 0.000 2.907 26 T HA 0.613 4.963 4.350 -0.000 0.000 0.290 26 T C -0.208 174.557 174.700 0.108 0.000 1.066 26 T CA -0.951 61.290 62.100 0.234 0.000 1.012 26 T CB 1.536 70.533 68.868 0.215 0.000 1.184 26 T HN -0.082 nan 8.240 nan 0.000 0.522 27 L N 2.610 123.918 121.223 0.141 0.000 2.282 27 L HA 0.528 4.868 4.340 -0.000 0.000 0.288 27 L C 0.930 177.935 176.870 0.226 0.000 1.033 27 L CA -0.860 54.041 54.840 0.102 0.000 0.807 27 L CB 1.776 43.896 42.059 0.102 0.000 1.209 27 L HN 1.003 nan 8.230 nan 0.000 0.423 28 S N 1.558 117.354 115.700 0.160 0.000 2.655 28 S HA 0.180 4.649 4.470 -0.000 0.000 0.265 28 S C 0.899 175.506 174.600 0.012 0.000 1.240 28 S CA -0.665 57.613 58.200 0.131 0.000 0.986 28 S CB 1.432 64.661 63.200 0.049 0.000 0.985 28 S HN 0.645 nan 8.310 nan 0.000 0.562 29 K N 0.789 120.962 120.400 -0.378 0.000 2.103 29 K HA -0.044 4.276 4.320 -0.000 0.000 0.207 29 K C 1.945 178.401 176.600 -0.241 0.000 1.048 29 K CA 1.753 57.641 56.287 -0.665 0.000 0.930 29 K CB -1.118 30.793 32.500 -0.981 0.000 0.716 29 K HN 0.787 nan 8.250 nan 0.000 0.444 30 G N -0.159 108.553 108.800 -0.146 0.000 2.430 30 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.216 30 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.216 30 G C 1.115 176.007 174.900 -0.013 0.000 1.146 30 G CA 0.485 45.544 45.100 -0.068 0.000 0.793 30 G HN 0.395 nan 8.290 nan 0.000 0.537 31 E N -0.323 119.882 120.200 0.009 0.000 2.072 31 E HA -0.034 4.316 4.350 -0.000 0.000 0.190 31 E C 2.289 178.903 176.600 0.024 0.000 0.982 31 E CA 0.478 56.910 56.400 0.054 0.000 0.803 31 E CB -0.141 29.594 29.700 0.059 0.000 0.755 31 E HN 0.309 nan 8.360 nan 0.000 0.453 32 L N 1.254 122.496 121.223 0.032 0.000 2.191 32 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 32 L C 2.286 179.158 176.870 0.004 0.000 1.103 32 L CA 1.607 56.482 54.840 0.057 0.000 0.769 32 L CB -0.218 41.962 42.059 0.201 0.000 0.908 32 L HN -0.138 nan 8.230 nan 0.000 0.438 33 K N -0.970 119.423 120.400 -0.011 0.000 2.103 33 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 33 K C 2.059 178.644 176.600 -0.025 0.000 1.052 33 K CA 1.716 57.993 56.287 -0.017 0.000 0.945 33 K CB -0.267 32.219 32.500 -0.023 0.000 0.722 33 K HN 0.702 nan 8.250 nan 0.000 0.443 34 Q N -0.230 119.561 119.800 -0.015 0.000 2.123 34 Q HA 0.070 4.410 4.340 -0.000 0.000 0.199 34 Q C 2.276 178.157 176.000 -0.199 0.000 0.966 34 Q CA 1.729 57.539 55.803 0.012 0.000 0.845 34 Q CB -0.163 28.688 28.738 0.188 0.000 0.907 34 Q HN 0.431 nan 8.270 nan 0.000 0.439 35 L N 0.253 121.167 121.223 -0.515 0.000 2.044 35 L HA -0.149 4.191 4.340 -0.000 0.000 0.205 35 L C 2.024 178.711 176.870 -0.305 0.000 1.075 35 L CA 0.936 55.244 54.840 -0.886 0.000 0.747 35 L CB -0.091 41.478 42.059 -0.817 0.000 0.903 35 L HN 0.246 nan 8.230 nan 0.000 0.435 36 L N -0.314 120.828 121.223 -0.135 0.000 2.012 36 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 36 L C 2.751 179.599 176.870 -0.037 0.000 1.073 36 L CA 2.169 56.984 54.840 -0.041 0.000 0.748 36 L CB -1.068 40.990 42.059 -0.002 0.000 0.891 36 L HN 0.529 nan 8.230 nan 0.000 0.431 37 T N -2.842 111.690 114.554 -0.037 0.000 2.812 37 T HA -0.219 4.131 4.350 -0.000 0.000 0.264 37 T C 1.872 176.572 174.700 0.000 0.000 1.042 37 T CA 1.228 63.321 62.100 -0.011 0.000 1.140 37 T CB -0.116 68.752 68.868 0.000 0.000 0.870 37 T HN 0.107 nan 8.240 nan 0.000 0.445 38 K N 0.788 121.189 120.400 0.002 0.000 2.076 38 K HA 0.036 4.356 4.320 -0.000 0.000 0.204 38 K C 2.187 178.815 176.600 0.046 0.000 1.051 38 K CA 0.954 57.271 56.287 0.049 0.000 0.949 38 K CB 0.189 32.769 32.500 0.132 0.000 0.726 38 K HN 0.217 nan 8.250 nan 0.000 0.443 39 E N -0.463 119.746 120.200 0.015 0.000 2.476 39 E HA 0.047 4.397 4.350 -0.000 0.000 0.199 39 E C -0.072 176.542 176.600 0.024 0.000 1.021 39 E CA 0.208 56.632 56.400 0.039 0.000 0.907 39 E CB 0.897 30.627 29.700 0.051 0.000 0.974 39 E HN 0.124 nan 8.360 nan 0.000 0.489 40 L N -0.188 121.037 121.223 0.003 0.000 3.483 40 L HA 0.336 4.676 4.340 -0.000 0.000 0.327 40 L C 1.207 178.070 176.870 -0.011 0.000 1.318 40 L CA -0.104 54.733 54.840 -0.004 0.000 0.979 40 L CB 0.132 42.188 42.059 -0.004 0.000 1.404 40 L HN -0.102 nan 8.230 nan 0.000 0.615 41 A N -0.170 122.647 122.820 -0.006 0.000 1.972 41 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 41 A C 1.677 179.253 177.584 -0.014 0.000 1.169 41 A CA 1.593 53.626 52.037 -0.006 0.000 0.635 41 A CB -0.187 18.814 19.000 0.002 0.000 0.810 41 A HN 0.547 nan 8.150 nan 0.000 0.446 42 N N -1.277 117.407 118.700 -0.026 0.000 2.280 42 N HA -0.000 4.740 4.740 -0.000 0.000 0.192 42 N C 0.634 176.102 175.510 -0.069 0.000 1.109 42 N CA 0.971 53.993 53.050 -0.046 0.000 0.855 42 N CB 0.403 38.854 38.487 -0.061 0.000 0.974 42 N HN 0.391 nan 8.380 nan 0.000 0.482 43 T N 0.242 114.763 114.554 -0.055 0.000 2.990 43 T HA 0.357 4.707 4.350 -0.000 0.000 0.249 43 T C 0.632 175.310 174.700 -0.037 0.000 1.039 43 T CA 0.263 62.328 62.100 -0.058 0.000 1.036 43 T CB 1.036 69.874 68.868 -0.051 0.000 0.994 43 T HN 0.006 nan 8.240 nan 0.000 0.489 44 I N 1.807 122.360 120.570 -0.027 0.000 2.500 44 I HA 0.424 4.594 4.170 -0.000 0.000 0.286 44 I C 0.256 176.364 176.117 -0.014 0.000 1.063 44 I CA -0.971 60.316 61.300 -0.022 0.000 1.062 44 I CB 1.515 39.502 38.000 -0.021 0.000 1.223 44 I HN -0.056 nan 8.210 nan 0.000 0.435 45 K N 2.811 123.204 120.400 -0.012 0.000 2.234 45 K HA 0.366 4.686 4.320 -0.000 0.000 0.251 45 K C 1.020 177.617 176.600 -0.005 0.000 1.011 45 K CA 0.603 56.886 56.287 -0.006 0.000 0.889 45 K CB -0.496 nan 32.500 nan 0.000 1.011 45 K HN 1.181 nan 8.250 nan 0.000 0.505 46 N N -1.198 117.501 118.700 -0.002 0.000 2.681 46 N HA -0.198 4.542 4.740 -0.000 0.000 0.250 46 N C 1.068 176.579 175.510 0.001 0.000 1.133 46 N CA 1.462 54.512 53.050 0.000 0.000 0.732 46 N CB -2.191 nan 38.487 nan 0.000 1.107 46 N HN 1.219 nan 8.380 nan 0.000 0.559 47 I N -1.348 119.222 120.570 0.000 0.000 2.614 47 I HA 0.069 4.239 4.170 -0.000 0.000 0.258 47 I C 2.637 178.755 176.117 0.003 0.000 1.189 47 I CA 2.597 63.897 61.300 0.001 0.000 1.462 47 I CB -0.129 37.870 38.000 -0.001 0.000 1.092 47 I HN 0.754 nan 8.210 nan 0.000 0.442 48 K N 0.481 120.882 120.400 0.003 0.000 2.361 48 K HA 0.207 4.527 4.320 -0.000 0.000 0.196 48 K C 0.854 177.456 176.600 0.003 0.000 1.039 48 K CA 0.952 57.241 56.287 0.003 0.000 1.001 48 K CB -1.882 nan 32.500 nan 0.000 0.795 48 K HN 0.573 nan 8.250 nan 0.000 0.495 49 D N 0.910 121.312 120.400 0.003 0.000 2.424 49 D HA 0.175 4.815 4.640 -0.000 0.000 0.244 49 D C 0.930 177.233 176.300 0.004 0.000 1.134 49 D CA -0.015 53.987 54.000 0.004 0.000 0.881 49 D CB 0.715 nan 40.800 nan 0.000 1.191 49 D HN 0.270 nan 8.370 nan 0.000 0.445 50 K N 0.811 121.213 120.400 0.003 0.000 2.296 50 K HA 0.020 4.340 4.320 -0.000 0.000 0.200 50 K C 2.264 178.868 176.600 0.007 0.000 1.048 50 K CA 1.244 57.532 56.287 0.002 0.000 0.966 50 K CB -0.316 32.183 32.500 -0.002 0.000 0.754 50 K HN 0.546 nan 8.250 nan 0.000 0.466 51 A N 1.438 124.263 122.820 0.009 0.000 1.877 51 A HA -0.101 4.218 4.320 -0.000 0.000 0.216 51 A C 2.565 180.161 177.584 0.019 0.000 1.186 51 A CA 2.019 54.064 52.037 0.013 0.000 0.620 51 A CB -1.043 nan 19.000 nan 0.000 0.822 51 A HN 0.203 nan 8.150 nan 0.000 0.443 52 V N -0.255 119.669 119.914 0.016 0.000 2.427 52 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 52 V C 2.411 178.524 176.094 0.032 0.000 1.051 52 V CA 2.443 64.754 62.300 0.019 0.000 1.048 52 V CB -0.670 nan 31.823 nan 0.000 0.666 52 V HN 0.486 nan 8.190 nan 0.000 0.456 53 I N 1.557 122.146 120.570 0.032 0.000 2.315 53 I HA -0.139 4.031 4.170 -0.000 0.000 0.248 53 I C 2.705 178.870 176.117 0.079 0.000 1.117 53 I CA 1.694 63.023 61.300 0.048 0.000 1.404 53 I CB -0.877 37.137 38.000 0.023 0.000 1.071 53 I HN 0.503 nan 8.210 nan 0.000 0.419 54 D N 1.000 121.436 120.400 0.060 0.000 2.116 54 D HA -0.262 4.378 4.640 -0.000 0.000 0.193 54 D C 2.183 178.558 176.300 0.124 0.000 0.998 54 D CA 2.115 56.165 54.000 0.084 0.000 0.836 54 D CB -0.787 nan 40.800 nan 0.000 0.951 54 D HN 0.559 nan 8.370 nan 0.000 0.449 55 E N -0.416 119.832 120.200 0.081 0.000 2.158 55 E HA 0.178 4.528 4.350 -0.000 0.000 0.191 55 E C 2.080 178.719 176.600 0.064 0.000 0.982 55 E CA 0.714 57.152 56.400 0.064 0.000 0.823 55 E CB -0.515 29.205 29.700 0.034 0.000 0.766 55 E HN 0.731 nan 8.360 nan 0.000 0.468 56 I N -0.802 119.814 120.570 0.078 0.000 2.179 56 I HA -0.126 4.043 4.170 -0.000 0.000 0.242 56 I C 2.493 178.671 176.117 0.102 0.000 1.088 56 I CA 1.649 62.991 61.300 0.070 0.000 1.357 56 I CB -0.168 37.875 38.000 0.072 0.000 1.051 56 I HN 0.404 nan 8.210 nan 0.000 0.409 57 F N 1.752 121.716 119.950 0.023 0.000 2.134 57 F HA -0.322 4.204 4.527 -0.000 0.000 0.299 57 F C 2.809 178.628 175.800 0.031 0.000 1.097 57 F CA 2.224 60.245 58.000 0.036 0.000 1.264 57 F CB -0.641 38.381 39.000 0.037 0.000 1.001 57 F HN 0.105 nan 8.300 nan 0.000 0.479 58 Q N 0.417 120.261 119.800 0.073 0.000 2.124 58 Q HA -0.040 4.300 4.340 -0.000 0.000 0.202 58 Q C 2.339 178.283 176.000 -0.093 0.000 0.977 58 Q CA 1.607 57.398 55.803 -0.021 0.000 0.850 58 Q CB -1.978 26.799 28.738 0.065 0.000 0.901 58 Q HN 0.592 nan 8.270 nan 0.000 0.429 59 G N 0.182 108.943 108.800 -0.064 0.000 2.403 59 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.216 59 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.216 59 G C 1.665 176.500 174.900 -0.108 0.000 1.154 59 G CA 0.913 45.971 45.100 -0.069 0.000 0.784 59 G HN 0.495 nan 8.290 nan 0.000 0.538 60 L N 0.261 121.397 121.223 -0.145 0.000 2.109 60 L HA 0.073 4.413 4.340 -0.000 0.000 0.207 60 L C 1.004 177.756 176.870 -0.197 0.000 1.086 60 L CA 0.433 55.186 54.840 -0.146 0.000 0.760 60 L CB -0.182 41.818 42.059 -0.099 0.000 0.910 60 L HN 0.100 nan 8.230 nan 0.000 0.437 61 D N 0.707 120.902 120.400 -0.342 0.000 2.508 61 D HA 0.165 4.804 4.640 -0.000 0.000 0.224 61 D C 0.944 177.137 176.300 -0.178 0.000 1.171 61 D CA 0.122 53.925 54.000 -0.329 0.000 1.006 61 D CB 1.095 41.533 40.800 -0.604 0.000 1.073 61 D HN 0.143 nan 8.370 nan 0.000 0.513 62 A N 3.680 126.429 122.820 -0.118 0.000 2.119 62 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 62 A C 1.585 179.135 177.584 -0.056 0.000 1.152 62 A CA 0.541 52.531 52.037 -0.078 0.000 0.708 62 A CB -0.143 18.819 19.000 -0.065 0.000 0.805 62 A HN 0.570 nan 8.150 nan 0.000 0.460 63 N N -1.168 117.500 118.700 -0.054 0.000 2.200 63 N HA -0.002 4.738 4.740 -0.000 0.000 0.224 63 N C -0.302 175.192 175.510 -0.026 0.000 1.179 63 N CA 0.354 53.385 53.050 -0.033 0.000 0.877 63 N CB 0.047 38.519 38.487 -0.025 0.000 1.072 63 N HN 0.223 nan 8.380 nan 0.000 0.519 64 Q N 0.507 120.283 119.800 -0.039 0.000 2.494 64 Q HA -0.153 4.186 4.340 -0.000 0.000 0.272 64 Q C -0.789 175.219 176.000 0.014 0.000 1.145 64 Q CA 1.407 57.200 55.803 -0.015 0.000 0.943 64 Q CB -2.461 26.276 28.738 -0.003 0.000 1.338 64 Q HN 0.820 nan 8.270 nan 0.000 0.492 65 D N -1.095 119.313 120.400 0.013 0.000 2.427 65 D HA 0.314 4.954 4.640 -0.000 0.000 0.224 65 D C 0.759 177.123 176.300 0.106 0.000 1.157 65 D CA 0.627 54.652 54.000 0.043 0.000 0.828 65 D CB -0.205 40.602 40.800 0.013 0.000 0.974 65 D HN 0.433 nan 8.370 nan 0.000 0.498 66 E N -0.690 119.603 120.200 0.155 0.000 2.660 66 E HA -0.251 4.099 4.350 -0.000 0.000 0.260 66 E C -0.056 176.821 176.600 0.462 0.000 1.122 66 E CA 1.432 58.050 56.400 0.363 0.000 0.755 66 E CB -2.479 27.378 29.700 0.262 0.000 1.345 66 E HN 0.547 nan 8.360 nan 0.000 0.421 67 Q N -1.500 118.453 119.800 0.255 0.000 2.389 67 Q HA 0.702 5.042 4.340 -0.000 0.000 0.277 67 Q C -0.723 175.351 176.000 0.124 0.000 1.082 67 Q CA -0.659 55.293 55.803 0.248 0.000 0.810 67 Q CB 2.516 31.353 28.738 0.165 0.000 1.374 67 Q HN 0.413 nan 8.270 nan 0.000 0.422 68 V N 3.180 123.223 119.914 0.215 0.000 2.284 68 V HA 0.127 4.247 4.120 -0.000 0.000 0.274 68 V C -0.200 176.082 176.094 0.314 0.000 1.023 68 V CA -0.685 61.725 62.300 0.183 0.000 0.808 68 V CB 0.922 32.889 31.823 0.241 0.000 1.035 68 V HN 0.736 nan 8.190 nan 0.000 0.445 69 D N 2.632 123.166 120.400 0.223 0.000 2.398 69 D HA 0.072 4.712 4.640 -0.000 0.000 0.264 69 D C 1.058 177.468 176.300 0.183 0.000 1.263 69 D CA -0.428 53.744 54.000 0.286 0.000 1.037 69 D CB 0.625 41.527 40.800 0.170 0.000 1.101 69 D HN 0.226 nan 8.370 nan 0.000 0.551 70 F N -0.220 119.666 119.950 -0.106 0.000 2.234 70 F HA -0.020 4.507 4.527 -0.000 0.000 0.296 70 F C 2.842 178.545 175.800 -0.161 0.000 1.089 70 F CA 2.274 59.974 58.000 -0.499 0.000 1.343 70 F CB -0.875 37.784 39.000 -0.568 0.000 1.040 70 F HN 0.416 nan 8.300 nan 0.000 0.498 71 Q N 0.565 120.327 119.800 -0.064 0.000 2.084 71 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 71 Q C 2.018 177.923 176.000 -0.158 0.000 0.978 71 Q CA 2.062 57.804 55.803 -0.101 0.000 0.844 71 Q CB -1.215 27.522 28.738 -0.000 0.000 0.898 71 Q HN 0.689 nan 8.270 nan 0.000 0.426 72 E N -0.875 119.271 120.200 -0.090 0.000 2.150 72 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 72 E C 1.704 178.250 176.600 -0.090 0.000 0.985 72 E CA 0.877 57.231 56.400 -0.077 0.000 0.814 72 E CB -0.178 29.504 29.700 -0.030 0.000 0.752 72 E HN 0.682 nan 8.360 nan 0.000 0.466 73 F N 1.239 121.014 119.950 -0.291 0.000 2.269 73 F HA -0.133 4.394 4.527 -0.000 0.000 0.301 73 F C 1.749 177.320 175.800 -0.382 0.000 1.082 73 F CA 0.984 58.802 58.000 -0.303 0.000 1.360 73 F CB -0.033 38.696 39.000 -0.453 0.000 1.041 73 F HN -0.070 nan 8.300 nan 0.000 0.512 74 I N -0.672 119.577 120.570 -0.535 0.000 2.454 74 I HA -0.311 3.859 4.170 -0.000 0.000 0.254 74 I C 2.355 178.255 176.117 -0.363 0.000 1.156 74 I CA 1.220 62.218 61.300 -0.504 0.000 1.433 74 I CB -0.618 37.152 38.000 -0.382 0.000 1.082 74 I HN 0.031 nan 8.210 nan 0.000 0.432 75 S N 0.655 116.186 115.700 -0.281 0.000 2.382 75 S HA -0.155 4.315 4.470 -0.000 0.000 0.228 75 S C 1.892 176.351 174.600 -0.234 0.000 1.027 75 S CA 1.126 59.202 58.200 -0.206 0.000 0.991 75 S CB -0.290 62.822 63.200 -0.146 0.000 0.823 75 S HN 0.328 nan 8.310 nan 0.000 0.469 76 L N 1.860 122.889 121.223 -0.324 0.000 2.056 76 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 76 L C 2.156 178.797 176.870 -0.382 0.000 1.078 76 L CA 1.439 56.078 54.840 -0.335 0.000 0.749 76 L CB -0.728 41.100 42.059 -0.385 0.000 0.901 76 L HN 0.107 nan 8.230 nan 0.000 0.433 77 V N 0.330 119.912 119.914 -0.553 0.000 2.282 77 V HA -0.365 3.755 4.120 -0.000 0.000 0.249 77 V C 2.831 178.791 176.094 -0.224 0.000 1.057 77 V CA 1.807 63.873 62.300 -0.391 0.000 1.032 77 V CB -1.602 29.978 31.823 -0.406 0.000 0.645 77 V HN 0.618 nan 8.190 nan 0.000 0.447 78 A N -0.135 122.561 122.820 -0.206 0.000 1.892 78 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 78 A C 2.198 179.721 177.584 -0.102 0.000 1.188 78 A CA 2.277 54.234 52.037 -0.133 0.000 0.631 78 A CB -0.610 18.317 19.000 -0.122 0.000 0.822 78 A HN 0.526 nan 8.150 nan 0.000 0.447 79 I N -0.463 120.038 120.570 -0.116 0.000 2.226 79 I HA -0.270 3.899 4.170 -0.000 0.000 0.245 79 I C 2.916 178.992 176.117 -0.069 0.000 1.100 79 I CA 1.129 62.378 61.300 -0.085 0.000 1.374 79 I CB -0.262 37.684 38.000 -0.090 0.000 1.057 79 I HN 0.362 nan 8.210 nan 0.000 0.413 80 A N 0.365 123.132 122.820 -0.088 0.000 1.968 80 A HA -0.084 4.235 4.320 -0.000 0.000 0.217 80 A C 2.284 179.846 177.584 -0.036 0.000 1.169 80 A CA 1.073 53.071 52.037 -0.065 0.000 0.638 80 A CB -0.605 18.344 19.000 -0.086 0.000 0.812 80 A HN 0.361 nan 8.150 nan 0.000 0.446 81 L N -0.701 120.495 121.223 -0.045 0.000 2.027 81 L HA -0.163 4.177 4.340 -0.000 0.000 0.206 81 L C 2.619 179.514 176.870 0.042 0.000 1.074 81 L CA 1.792 56.623 54.840 -0.016 0.000 0.745 81 L CB -0.320 41.713 42.059 -0.043 0.000 0.898 81 L HN 0.431 nan 8.230 nan 0.000 0.433 82 K N 0.117 120.539 120.400 0.035 0.000 2.063 82 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 82 K C 2.026 178.705 176.600 0.131 0.000 1.048 82 K CA 1.503 57.845 56.287 0.093 0.000 0.928 82 K CB -0.061 32.462 32.500 0.039 0.000 0.713 82 K HN 0.313 nan 8.250 nan 0.000 0.442 83 A N 0.844 123.706 122.820 0.071 0.000 1.898 83 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 83 A C 2.295 179.975 177.584 0.160 0.000 1.181 83 A CA 1.646 53.735 52.037 0.088 0.000 0.620 83 A CB -0.689 18.322 19.000 0.019 0.000 0.819 83 A HN 0.456 nan 8.150 nan 0.000 0.442 84 A N -1.302 121.585 122.820 0.110 0.000 1.972 84 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 84 A C 2.078 179.768 177.584 0.177 0.000 1.169 84 A CA 1.692 53.799 52.037 0.118 0.000 0.635 84 A CB -0.947 18.083 19.000 0.049 0.000 0.810 84 A HN 0.791 nan 8.150 nan 0.000 0.446 85 H N -2.609 116.505 119.070 0.073 0.000 2.299 85 H HA -0.209 4.346 4.556 -0.000 0.000 0.302 85 H C 2.054 177.442 175.328 0.100 0.000 1.078 85 H CA 2.013 58.093 56.048 0.052 0.000 1.323 85 H CB -0.253 29.557 29.762 0.079 0.000 1.381 85 H HN 0.567 nan 8.280 nan 0.000 0.498 86 Y N 0.904 121.193 120.300 -0.019 0.000 2.151 86 Y HA -0.325 4.225 4.550 -0.000 0.000 0.284 86 Y C 2.824 178.714 175.900 -0.018 0.000 1.166 86 Y CA 2.340 60.416 58.100 -0.040 0.000 1.163 86 Y CB -0.631 37.842 38.460 0.021 0.000 0.974 86 Y HN 0.385 nan 8.280 nan 0.000 0.511 87 H N -0.549 118.557 119.070 0.061 0.000 2.387 87 H HA -0.126 4.429 4.556 -0.000 0.000 0.299 87 H C 2.328 177.578 175.328 -0.131 0.000 1.090 87 H CA 2.370 58.405 56.048 -0.021 0.000 1.332 87 H CB -0.383 29.401 29.762 0.037 0.000 1.386 87 H HN 0.475 nan 8.280 nan 0.000 0.516 88 T N -1.472 112.964 114.554 -0.197 0.000 2.821 88 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 88 T C 1.066 175.506 174.700 -0.433 0.000 1.046 88 T CA 0.899 62.802 62.100 -0.328 0.000 1.139 88 T CB -0.339 68.346 68.868 -0.305 0.000 0.871 88 T HN 0.309 nan 8.240 nan 0.000 0.454 89 H N 0.000 118.900 119.070 -0.284 0.000 2.539 89 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 89 H CA 0.000 55.865 56.048 -0.305 0.000 1.023 89 H CB 0.000 29.561 29.762 -0.335 0.000 1.292 89 H HN 0.000 nan 8.280 nan 0.000 0.496