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_B DATA FIRST_RESID 0 DATA SEQUENCE STKLEEHLEG IVNIFHQYSV RKGHFDTLSK GELKQLLTKE LANTIKNIKD DATA SEQUENCE KAVIDEIFQG LDANQDEQVD FQEFISLVAI ALKAAHYHTH K 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 0.000 174.585 174.600 -0.024 0.000 1.055 0 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 0 S CB 0.000 63.196 63.200 -0.008 0.000 0.593 1 T N 0.889 115.427 114.554 -0.026 0.000 2.770 1 T HA 0.533 4.882 4.350 -0.001 0.000 0.281 1 T C 0.926 175.583 174.700 -0.071 0.000 0.981 1 T CA -0.082 61.998 62.100 -0.034 0.000 0.955 1 T CB 0.832 69.688 68.868 -0.019 0.000 1.060 1 T HN 0.343 nan 8.240 nan 0.000 0.531 2 K N -0.401 119.949 120.400 -0.085 0.000 2.025 2 K HA 0.098 4.417 4.320 -0.001 0.000 0.207 2 K C 2.170 178.614 176.600 -0.260 0.000 1.049 2 K CA 0.824 57.000 56.287 -0.184 0.000 0.933 2 K CB -0.438 31.996 32.500 -0.110 0.000 0.714 2 K HN 0.440 nan 8.250 nan 0.000 0.438 3 L N 1.462 122.648 121.223 -0.062 0.000 2.012 3 L HA -0.265 4.075 4.340 -0.001 0.000 0.210 3 L C 2.007 178.887 176.870 0.017 0.000 1.073 3 L CA 1.793 56.657 54.840 0.041 0.000 0.748 3 L CB -0.214 41.881 42.059 0.059 0.000 0.891 3 L HN 0.319 nan 8.230 nan 0.000 0.431 4 E N -0.378 119.814 120.200 -0.014 0.000 2.110 4 E HA -0.265 4.085 4.350 -0.001 0.000 0.193 4 E C 1.984 178.579 176.600 -0.009 0.000 0.988 4 E CA 1.314 57.715 56.400 0.002 0.000 0.804 4 E CB 0.005 29.703 29.700 -0.003 0.000 0.745 4 E HN 0.547 nan 8.360 nan 0.000 0.458 5 E N -0.166 119.988 120.200 -0.077 0.000 2.077 5 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 5 E C 2.040 178.622 176.600 -0.031 0.000 0.989 5 E CA 0.921 57.270 56.400 -0.086 0.000 0.800 5 E CB -0.016 29.582 29.700 -0.170 0.000 0.746 5 E HN 0.352 nan 8.360 nan 0.000 0.452 6 H N 0.283 119.380 119.070 0.045 0.000 2.353 6 H HA -0.107 4.449 4.556 -0.001 0.000 0.300 6 H C 2.265 177.635 175.328 0.070 0.000 1.090 6 H CA 1.021 57.101 56.048 0.054 0.000 1.327 6 H CB -0.281 29.507 29.762 0.043 0.000 1.383 6 H HN 0.176 nan 8.280 nan 0.000 0.508 7 L N 0.233 121.560 121.223 0.174 0.000 2.072 7 L HA -0.114 4.226 4.340 -0.001 0.000 0.205 7 L C 2.599 179.547 176.870 0.130 0.000 1.079 7 L CA 1.298 56.225 54.840 0.144 0.000 0.752 7 L CB -0.385 41.738 42.059 0.107 0.000 0.906 7 L HN 0.229 nan 8.230 nan 0.000 0.436 8 E N 0.620 120.877 120.200 0.095 0.000 2.077 8 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 8 E C 2.223 178.887 176.600 0.107 0.000 0.989 8 E CA 1.238 57.687 56.400 0.081 0.000 0.800 8 E CB -0.181 29.552 29.700 0.055 0.000 0.746 8 E HN 0.412 nan 8.360 nan 0.000 0.452 9 G N 1.129 110.005 108.800 0.126 0.000 2.440 9 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.218 9 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.218 9 G C 1.584 176.592 174.900 0.180 0.000 1.154 9 G CA 1.024 46.213 45.100 0.148 0.000 0.767 9 G HN 0.279 nan 8.290 nan 0.000 0.552 10 I N 0.180 120.873 120.570 0.206 0.000 2.252 10 I HA -0.132 4.037 4.170 -0.001 0.000 0.245 10 I C 2.757 179.062 176.117 0.313 0.000 1.102 10 I CA 0.383 61.848 61.300 0.275 0.000 1.385 10 I CB -0.181 37.982 38.000 0.272 0.000 1.064 10 I HN 0.028 nan 8.210 nan 0.000 0.414 11 V N 1.173 121.220 119.914 0.222 0.000 2.343 11 V HA -0.266 3.854 4.120 -0.001 0.000 0.247 11 V C 2.176 178.272 176.094 0.003 0.000 1.051 11 V CA 1.848 64.183 62.300 0.058 0.000 1.036 11 V CB -0.809 30.958 31.823 -0.094 0.000 0.654 11 V HN 0.447 nan 8.190 nan 0.000 0.451 12 N N 0.174 118.940 118.700 0.111 0.000 2.094 12 N HA -0.142 4.598 4.740 -0.001 0.000 0.191 12 N C 1.705 177.319 175.510 0.173 0.000 1.023 12 N CA 1.685 54.832 53.050 0.161 0.000 0.857 12 N CB -0.351 38.219 38.487 0.137 0.000 1.013 12 N HN 0.447 nan 8.380 nan 0.000 0.426 13 I N -0.172 120.517 120.570 0.199 0.000 2.353 13 I HA -0.205 3.965 4.170 -0.001 0.000 0.248 13 I C 2.037 178.314 176.117 0.267 0.000 1.119 13 I CA 0.456 61.900 61.300 0.240 0.000 1.417 13 I CB -0.198 37.967 38.000 0.275 0.000 1.078 13 I HN -0.028 nan 8.210 nan 0.000 0.421 14 F N 1.593 121.545 119.950 0.003 0.000 2.065 14 F HA -0.333 4.194 4.527 -0.001 0.000 0.298 14 F C 2.506 178.303 175.800 -0.006 0.000 1.112 14 F CA 2.107 59.975 58.000 -0.220 0.000 1.212 14 F CB -0.617 38.116 39.000 -0.444 0.000 0.975 14 F HN 0.117 nan 8.300 nan 0.000 0.476 15 H N -0.715 118.405 119.070 0.083 0.000 2.421 15 H HA -0.149 4.406 4.556 -0.001 0.000 0.298 15 H C 2.188 177.461 175.328 -0.091 0.000 1.087 15 H CA 1.129 57.168 56.048 -0.014 0.000 1.330 15 H CB -0.144 29.684 29.762 0.110 0.000 1.388 15 H HN 0.460 nan 8.280 nan 0.000 0.526 16 Q N -0.195 119.624 119.800 0.031 0.000 2.181 16 Q HA -0.202 4.138 4.340 -0.001 0.000 0.205 16 Q C 1.109 176.875 176.000 -0.391 0.000 0.980 16 Q CA 1.569 57.254 55.803 -0.196 0.000 0.862 16 Q CB 0.052 28.601 28.738 -0.315 0.000 0.905 16 Q HN 0.637 nan 8.270 nan 0.000 0.429 17 Y N -0.907 119.328 120.300 -0.107 0.000 2.479 17 Y HA -0.022 4.528 4.550 -0.001 0.000 0.283 17 Y C 2.710 178.494 175.900 -0.193 0.000 1.109 17 Y CA 0.792 58.810 58.100 -0.136 0.000 1.239 17 Y CB 0.037 38.412 38.460 -0.141 0.000 1.108 17 Y HN 0.117 nan 8.280 nan 0.000 0.548 18 S N 0.034 115.602 115.700 -0.220 0.000 2.402 18 S HA -0.141 4.329 4.470 -0.001 0.000 0.229 18 S C 1.925 176.489 174.600 -0.059 0.000 1.021 18 S CA 1.174 59.214 58.200 -0.267 0.000 0.974 18 S CB -1.252 61.593 63.200 -0.591 0.000 0.800 18 S HN 0.291 nan 8.310 nan 0.000 0.484 19 V N -0.209 119.698 119.914 -0.012 0.000 3.141 19 V HA 0.102 4.221 4.120 -0.001 0.000 0.265 19 V C 2.357 178.464 176.094 0.021 0.000 1.126 19 V CA 0.941 63.269 62.300 0.047 0.000 1.141 19 V CB -1.074 30.764 31.823 0.023 0.000 0.743 19 V HN 0.340 nan 8.190 nan 0.000 0.492 20 R N 0.893 121.391 120.500 -0.003 0.000 2.062 20 R HA 0.099 4.439 4.340 -0.001 0.000 0.231 20 R C 0.648 176.955 176.300 0.012 0.000 1.136 20 R CA 1.253 57.349 56.100 -0.005 0.000 0.948 20 R CB -0.092 30.206 30.300 -0.003 0.000 0.845 20 R HN 0.462 nan 8.270 nan 0.000 0.430 21 K N -0.974 119.441 120.400 0.025 0.000 2.464 21 K HA 0.379 4.698 4.320 -0.001 0.000 0.253 21 K C -0.263 176.367 176.600 0.051 0.000 0.933 21 K CA 0.063 56.369 56.287 0.031 0.000 0.801 21 K CB 2.423 34.938 32.500 0.024 0.000 1.271 21 K HN 0.246 nan 8.250 nan 0.000 0.430 22 G N 1.330 110.164 108.800 0.056 0.000 2.527 22 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.268 22 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.268 22 G C -0.591 174.374 174.900 0.109 0.000 1.175 22 G CA -0.025 45.123 45.100 0.081 0.000 0.962 22 G HN 0.804 nan 8.290 nan 0.000 0.560 23 H N 1.326 120.423 119.070 0.045 0.000 3.070 23 H HA 0.315 4.870 4.556 -0.001 0.000 0.313 23 H C 1.733 177.057 175.328 -0.007 0.000 0.997 23 H CA 1.196 57.258 56.048 0.024 0.000 1.438 23 H CB 0.009 29.746 29.762 -0.041 0.000 1.455 23 H HN 0.686 nan 8.280 nan 0.000 0.575 24 F N 1.849 121.723 119.950 -0.127 0.000 2.451 24 F HA 0.006 4.532 4.527 -0.001 0.000 0.299 24 F C 0.969 176.819 175.800 0.083 0.000 1.101 24 F CA 0.583 58.554 58.000 -0.049 0.000 1.436 24 F CB 0.196 39.119 39.000 -0.128 0.000 1.074 24 F HN 0.425 nan 8.300 nan 0.000 0.553 25 D N 0.202 120.316 120.400 -0.477 0.000 2.513 25 D HA 0.141 4.781 4.640 -0.001 0.000 0.222 25 D C 0.051 176.442 176.300 0.152 0.000 1.210 25 D CA 0.452 54.322 54.000 -0.216 0.000 0.825 25 D CB 0.487 40.913 40.800 -0.624 0.000 1.037 25 D HN 0.380 nan 8.370 nan 0.000 0.506 26 T N -2.425 112.186 114.554 0.096 0.000 2.901 26 T HA 0.665 5.014 4.350 -0.001 0.000 0.293 26 T C -0.409 174.305 174.700 0.024 0.000 1.084 26 T CA -0.873 61.294 62.100 0.111 0.000 1.008 26 T CB 1.595 70.478 68.868 0.025 0.000 1.170 26 T HN -0.084 nan 8.240 nan 0.000 0.509 27 L N 2.690 123.954 121.223 0.069 0.000 2.296 27 L HA 0.549 4.888 4.340 -0.001 0.000 0.286 27 L C 0.953 177.922 176.870 0.165 0.000 1.023 27 L CA -0.879 53.995 54.840 0.057 0.000 0.812 27 L CB 1.847 43.947 42.059 0.068 0.000 1.223 27 L HN 1.008 nan 8.230 nan 0.000 0.421 28 S N 1.101 116.869 115.700 0.113 0.000 2.634 28 S HA 0.125 4.595 4.470 -0.001 0.000 0.261 28 S C 1.184 175.798 174.600 0.023 0.000 1.271 28 S CA -0.468 57.793 58.200 0.101 0.000 0.985 28 S CB 1.549 64.763 63.200 0.024 0.000 0.968 28 S HN 0.423 nan 8.310 nan 0.000 0.568 29 K N 0.751 120.962 120.400 -0.314 0.000 2.020 29 K HA -0.089 4.231 4.320 -0.001 0.000 0.212 29 K C 2.327 178.780 176.600 -0.245 0.000 1.050 29 K CA 1.978 57.882 56.287 -0.638 0.000 0.929 29 K CB -1.632 30.389 32.500 -0.798 0.000 0.714 29 K HN 0.827 nan 8.250 nan 0.000 0.443 30 G N 0.148 108.858 108.800 -0.151 0.000 2.408 30 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.217 30 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.217 30 G C 1.539 176.426 174.900 -0.023 0.000 1.150 30 G CA 1.088 46.143 45.100 -0.074 0.000 0.776 30 G HN 0.646 nan 8.290 nan 0.000 0.542 31 E N -0.319 119.883 120.200 0.003 0.000 2.047 31 E HA -0.065 4.285 4.350 -0.001 0.000 0.191 31 E C 2.367 178.964 176.600 -0.004 0.000 0.987 31 E CA 0.712 57.142 56.400 0.050 0.000 0.799 31 E CB -0.195 29.539 29.700 0.056 0.000 0.752 31 E HN 0.330 nan 8.360 nan 0.000 0.449 32 L N 1.907 123.139 121.223 0.015 0.000 2.079 32 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 32 L C 2.228 179.078 176.870 -0.033 0.000 1.081 32 L CA 1.852 56.710 54.840 0.030 0.000 0.752 32 L CB -0.250 41.921 42.059 0.187 0.000 0.896 32 L HN -0.065 nan 8.230 nan 0.000 0.433 33 K N -0.943 119.433 120.400 -0.040 0.000 2.057 33 K HA -0.227 4.093 4.320 -0.001 0.000 0.207 33 K C 2.070 178.625 176.600 -0.074 0.000 1.049 33 K CA 1.880 58.138 56.287 -0.048 0.000 0.931 33 K CB -0.153 32.316 32.500 -0.051 0.000 0.714 33 K HN 0.549 nan 8.250 nan 0.000 0.440 34 Q N 0.681 120.433 119.800 -0.080 0.000 2.084 34 Q HA -0.166 4.174 4.340 -0.001 0.000 0.202 34 Q C 2.300 178.077 176.000 -0.371 0.000 0.978 34 Q CA 1.551 57.299 55.803 -0.091 0.000 0.844 34 Q CB -0.146 28.651 28.738 0.098 0.000 0.898 34 Q HN 0.378 nan 8.270 nan 0.000 0.426 35 L N 0.567 121.373 121.223 -0.696 0.000 1.994 35 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 35 L C 2.150 178.815 176.870 -0.342 0.000 1.071 35 L CA 1.166 55.425 54.840 -0.967 0.000 0.745 35 L CB -0.204 41.431 42.059 -0.706 0.000 0.892 35 L HN 0.236 nan 8.230 nan 0.000 0.431 36 L N -0.348 120.773 121.223 -0.170 0.000 2.013 36 L HA -0.250 4.089 4.340 -0.001 0.000 0.212 36 L C 2.738 179.574 176.870 -0.057 0.000 1.073 36 L CA 2.183 56.983 54.840 -0.068 0.000 0.753 36 L CB -1.236 40.806 42.059 -0.028 0.000 0.890 36 L HN 0.527 nan 8.230 nan 0.000 0.432 37 T N -3.256 111.262 114.554 -0.061 0.000 2.904 37 T HA -0.111 4.239 4.350 -0.001 0.000 0.267 37 T C 1.802 176.493 174.700 -0.014 0.000 1.059 37 T CA 0.855 62.937 62.100 -0.029 0.000 1.137 37 T CB -0.023 68.833 68.868 -0.019 0.000 0.879 37 T HN 0.245 nan 8.240 nan 0.000 0.467 38 K N 0.567 120.954 120.400 -0.021 0.000 2.099 38 K HA 0.144 4.464 4.320 -0.001 0.000 0.203 38 K C 2.387 179.009 176.600 0.036 0.000 1.047 38 K CA 0.823 57.127 56.287 0.029 0.000 0.963 38 K CB 0.209 32.765 32.500 0.093 0.000 0.759 38 K HN 0.197 nan 8.250 nan 0.000 0.451 39 E N -0.031 120.176 120.200 0.011 0.000 2.415 39 E HA 0.039 4.388 4.350 -0.001 0.000 0.197 39 E C 0.369 176.988 176.600 0.032 0.000 1.007 39 E CA 0.466 56.895 56.400 0.047 0.000 0.890 39 E CB 0.537 30.280 29.700 0.073 0.000 0.891 39 E HN 0.057 nan 8.360 nan 0.000 0.496 40 L N 0.131 121.358 121.223 0.007 0.000 3.202 40 L HA 0.359 4.698 4.340 -0.001 0.000 0.278 40 L C 1.367 178.234 176.870 -0.006 0.000 1.268 40 L CA -0.230 54.611 54.840 0.002 0.000 1.034 40 L CB -0.009 42.047 42.059 -0.005 0.000 1.407 40 L HN -0.089 nan 8.230 nan 0.000 0.581 41 A N 0.031 122.851 122.820 -0.000 0.000 1.978 41 A HA -0.147 4.172 4.320 -0.001 0.000 0.220 41 A C 1.634 179.211 177.584 -0.012 0.000 1.170 41 A CA 1.692 53.726 52.037 -0.004 0.000 0.636 41 A CB -0.239 18.764 19.000 0.005 0.000 0.810 41 A HN 0.568 nan 8.150 nan 0.000 0.448 42 N N -1.290 117.402 118.700 -0.013 0.000 2.230 42 N HA 0.036 4.775 4.740 -0.001 0.000 0.202 42 N C 0.453 175.929 175.510 -0.057 0.000 1.119 42 N CA 0.865 53.897 53.050 -0.031 0.000 0.851 42 N CB 0.620 39.096 38.487 -0.018 0.000 0.990 42 N HN 0.444 nan 8.380 nan 0.000 0.497 43 T N 0.138 114.667 114.554 -0.041 0.000 3.056 43 T HA 0.328 4.678 4.350 -0.001 0.000 0.243 43 T C 0.895 175.568 174.700 -0.044 0.000 0.995 43 T CA 0.246 62.320 62.100 -0.044 0.000 1.091 43 T CB 1.013 69.867 68.868 -0.022 0.000 0.990 43 T HN 0.006 nan 8.240 nan 0.000 0.464 44 I N 2.158 122.706 120.570 -0.037 0.000 2.378 44 I HA 0.519 4.688 4.170 -0.001 0.000 0.291 44 I C 0.399 176.496 176.117 -0.034 0.000 0.992 44 I CA -1.182 60.096 61.300 -0.037 0.000 1.154 44 I CB 1.226 39.207 38.000 -0.032 0.000 1.315 44 I HN 0.031 nan 8.210 nan 0.000 0.448 45 K N 2.783 123.161 120.400 -0.036 0.000 2.319 45 K HA 0.398 4.718 4.320 -0.001 0.000 0.265 45 K C 0.943 177.529 176.600 -0.023 0.000 1.000 45 K CA 0.503 56.772 56.287 -0.029 0.000 0.943 45 K CB -0.445 32.037 32.500 -0.030 0.000 0.950 45 K HN 1.069 nan 8.250 nan 0.000 0.485 46 N N -0.543 118.147 118.700 -0.018 0.000 2.778 46 N HA -0.208 4.531 4.740 -0.001 0.000 0.249 46 N C 1.183 176.685 175.510 -0.013 0.000 1.069 46 N CA 1.457 54.498 53.050 -0.014 0.000 0.831 46 N CB -2.231 nan 38.487 nan 0.000 1.142 46 N HN 1.266 nan 8.380 nan 0.000 0.573 47 I N 0.367 120.928 120.570 -0.014 0.000 2.423 47 I HA -0.073 4.097 4.170 -0.001 0.000 0.254 47 I C 2.268 178.378 176.117 -0.011 0.000 1.151 47 I CA 2.425 63.717 61.300 -0.013 0.000 1.421 47 I CB -0.075 37.916 38.000 -0.015 0.000 1.079 47 I HN 0.530 nan 8.210 nan 0.000 0.431 48 K N 0.393 120.788 120.400 -0.009 0.000 2.458 48 K HA 0.061 4.381 4.320 -0.001 0.000 0.194 48 K C -0.056 176.539 176.600 -0.008 0.000 1.024 48 K CA 0.077 56.360 56.287 -0.008 0.000 1.108 48 K CB -1.063 31.433 32.500 -0.005 0.000 0.846 48 K HN 0.403 nan 8.250 nan 0.000 0.518 49 D N 0.881 121.276 120.400 -0.008 0.000 2.225 49 D HA 0.109 4.748 4.640 -0.001 0.000 0.248 49 D C 0.828 177.124 176.300 -0.008 0.000 1.096 49 D CA -0.137 53.858 54.000 -0.008 0.000 0.863 49 D CB 1.749 42.545 40.800 -0.007 0.000 1.156 49 D HN 0.096 nan 8.370 nan 0.000 0.450 50 K N 2.232 122.626 120.400 -0.009 0.000 2.074 50 K HA -0.235 4.084 4.320 -0.001 0.000 0.209 50 K C 1.662 178.258 176.600 -0.006 0.000 1.048 50 K CA 1.423 57.703 56.287 -0.012 0.000 0.926 50 K CB 0.048 32.540 32.500 -0.013 0.000 0.713 50 K HN 0.441 nan 8.250 nan 0.000 0.444 51 A N 0.497 123.315 122.820 -0.004 0.000 1.940 51 A HA -0.117 4.203 4.320 -0.001 0.000 0.219 51 A C 2.194 179.781 177.584 0.005 0.000 1.176 51 A CA 1.712 53.749 52.037 0.000 0.000 0.631 51 A CB -0.469 18.530 19.000 -0.002 0.000 0.814 51 A HN 0.198 nan 8.150 nan 0.000 0.446 52 V N -0.325 119.590 119.914 0.001 0.000 2.453 52 V HA -0.190 3.929 4.120 -0.001 0.000 0.247 52 V C 2.356 178.458 176.094 0.013 0.000 1.048 52 V CA 1.756 64.057 62.300 0.003 0.000 1.049 52 V CB -0.607 31.213 31.823 -0.005 0.000 0.672 52 V HN 0.545 nan 8.190 nan 0.000 0.457 53 I N 0.200 120.778 120.570 0.013 0.000 2.202 53 I HA -0.210 3.959 4.170 -0.001 0.000 0.242 53 I C 2.278 178.430 176.117 0.058 0.000 1.091 53 I CA 1.575 62.890 61.300 0.025 0.000 1.368 53 I CB -0.470 37.530 38.000 0.000 0.000 1.058 53 I HN 0.268 nan 8.210 nan 0.000 0.410 54 D N 0.492 120.916 120.400 0.039 0.000 2.123 54 D HA -0.230 4.410 4.640 -0.001 0.000 0.196 54 D C 2.070 178.433 176.300 0.104 0.000 0.992 54 D CA 1.154 55.194 54.000 0.066 0.000 0.833 54 D CB -0.278 40.541 40.800 0.032 0.000 0.954 54 D HN 0.378 nan 8.370 nan 0.000 0.455 55 E N 0.181 120.418 120.200 0.062 0.000 2.106 55 E HA -0.103 4.247 4.350 -0.001 0.000 0.192 55 E C 2.354 178.984 176.600 0.050 0.000 0.984 55 E CA 0.362 56.790 56.400 0.046 0.000 0.806 55 E CB -0.004 29.707 29.700 0.018 0.000 0.750 55 E HN 0.297 nan 8.360 nan 0.000 0.458 56 I N 0.249 120.855 120.570 0.060 0.000 2.252 56 I HA -0.236 3.934 4.170 -0.001 0.000 0.245 56 I C 2.324 178.489 176.117 0.080 0.000 1.102 56 I CA 0.759 62.088 61.300 0.048 0.000 1.385 56 I CB -0.292 37.733 38.000 0.043 0.000 1.064 56 I HN 0.098 nan 8.210 nan 0.000 0.414 57 F N 1.903 121.850 119.950 -0.005 0.000 2.095 57 F HA -0.351 4.176 4.527 -0.001 0.000 0.298 57 F C 2.865 178.665 175.800 0.001 0.000 1.104 57 F CA 2.429 60.431 58.000 0.004 0.000 1.232 57 F CB -0.683 38.320 39.000 0.006 0.000 0.987 57 F HN 0.106 nan 8.300 nan 0.000 0.475 58 Q N 0.373 120.227 119.800 0.088 0.000 2.135 58 Q HA -0.084 4.256 4.340 -0.001 0.000 0.204 58 Q C 2.321 178.262 176.000 -0.098 0.000 0.981 58 Q CA 1.747 57.541 55.803 -0.015 0.000 0.856 58 Q CB -2.037 26.737 28.738 0.059 0.000 0.902 58 Q HN 0.614 nan 8.270 nan 0.000 0.425 59 G N 0.051 108.807 108.800 -0.073 0.000 2.403 59 G HA2 0.001 3.960 3.960 -0.001 0.000 0.216 59 G HA3 0.001 3.960 3.960 -0.001 0.000 0.216 59 G C 1.666 176.494 174.900 -0.120 0.000 1.154 59 G CA 0.842 45.894 45.100 -0.080 0.000 0.784 59 G HN 0.500 nan 8.290 nan 0.000 0.538 60 L N 0.315 121.444 121.223 -0.156 0.000 2.156 60 L HA 0.060 4.399 4.340 -0.001 0.000 0.208 60 L C 1.111 177.844 176.870 -0.229 0.000 1.095 60 L CA 0.516 55.253 54.840 -0.172 0.000 0.770 60 L CB -0.145 41.831 42.059 -0.139 0.000 0.914 60 L HN 0.094 nan 8.230 nan 0.000 0.439 61 D N 0.611 120.793 120.400 -0.364 0.000 2.608 61 D HA 0.160 4.799 4.640 -0.001 0.000 0.224 61 D C 1.043 177.221 176.300 -0.202 0.000 1.123 61 D CA 0.119 53.898 54.000 -0.369 0.000 1.030 61 D CB 0.904 41.329 40.800 -0.625 0.000 1.093 61 D HN 0.145 nan 8.370 nan 0.000 0.497 62 A N 3.099 125.835 122.820 -0.141 0.000 2.167 62 A HA -0.126 4.194 4.320 -0.001 0.000 0.214 62 A C 1.718 179.259 177.584 -0.072 0.000 1.151 62 A CA 0.545 52.525 52.037 -0.095 0.000 0.735 62 A CB -0.216 18.736 19.000 -0.079 0.000 0.802 62 A HN 0.555 nan 8.150 nan 0.000 0.467 63 N N -1.097 117.560 118.700 -0.073 0.000 2.236 63 N HA 0.049 4.789 4.740 -0.001 0.000 0.196 63 N C -0.112 175.374 175.510 -0.040 0.000 1.114 63 N CA 0.568 53.589 53.050 -0.049 0.000 0.859 63 N CB -0.142 38.320 38.487 -0.041 0.000 0.982 63 N HN 0.266 nan 8.380 nan 0.000 0.493 64 Q N 0.467 120.232 119.800 -0.057 0.000 2.461 64 Q HA -0.186 4.154 4.340 -0.001 0.000 0.273 64 Q C -0.366 175.633 176.000 -0.002 0.000 1.163 64 Q CA 1.377 57.160 55.803 -0.033 0.000 0.929 64 Q CB -2.193 26.536 28.738 -0.014 0.000 1.334 64 Q HN 0.735 nan 8.270 nan 0.000 0.499 65 D N -0.689 119.704 120.400 -0.011 0.000 2.336 65 D HA 0.096 4.735 4.640 -0.001 0.000 0.228 65 D C -0.206 176.130 176.300 0.059 0.000 1.120 65 D CA 0.589 54.598 54.000 0.015 0.000 0.839 65 D CB 0.142 40.941 40.800 -0.003 0.000 0.932 65 D HN 0.166 nan 8.370 nan 0.000 0.509 66 E N -2.239 118.023 120.200 0.104 0.000 2.971 66 E HA -0.195 4.155 4.350 -0.001 0.000 0.278 66 E C -0.190 176.627 176.600 0.362 0.000 1.009 66 E CA 1.148 57.718 56.400 0.283 0.000 0.862 66 E CB -2.798 27.022 29.700 0.200 0.000 1.436 66 E HN 0.903 nan 8.360 nan 0.000 0.434 67 Q N -3.160 116.754 119.800 0.191 0.000 2.418 67 Q HA 0.741 5.080 4.340 -0.001 0.000 0.282 67 Q C -0.581 175.441 176.000 0.037 0.000 1.044 67 Q CA -0.445 55.469 55.803 0.185 0.000 0.813 67 Q CB 2.187 30.989 28.738 0.107 0.000 1.428 67 Q HN 0.483 nan 8.270 nan 0.000 0.402 68 V N 3.059 123.036 119.914 0.104 0.000 2.318 68 V HA 0.351 4.471 4.120 -0.001 0.000 0.271 68 V C -0.142 176.059 176.094 0.178 0.000 1.030 68 V CA -0.269 62.074 62.300 0.071 0.000 0.844 68 V CB 0.275 32.176 31.823 0.130 0.000 1.015 68 V HN 1.039 nan 8.190 nan 0.000 0.460 69 D N 2.921 123.391 120.400 0.115 0.000 2.414 69 D HA 0.050 4.689 4.640 -0.001 0.000 0.259 69 D C 1.057 177.469 176.300 0.187 0.000 1.269 69 D CA -0.426 53.673 54.000 0.166 0.000 1.028 69 D CB 0.602 41.432 40.800 0.050 0.000 1.093 69 D HN 0.226 nan 8.370 nan 0.000 0.545 70 F N -0.152 119.766 119.950 -0.054 0.000 2.113 70 F HA -0.151 4.376 4.527 -0.001 0.000 0.297 70 F C 2.295 178.016 175.800 -0.132 0.000 1.103 70 F CA 1.380 59.155 58.000 -0.374 0.000 1.248 70 F CB -0.180 38.500 39.000 -0.533 0.000 0.999 70 F HN 0.117 nan 8.300 nan 0.000 0.475 71 Q N 0.642 120.433 119.800 -0.015 0.000 2.152 71 Q HA -0.239 4.101 4.340 -0.001 0.000 0.206 71 Q C 2.082 177.999 176.000 -0.138 0.000 0.985 71 Q CA 2.044 57.801 55.803 -0.077 0.000 0.863 71 Q CB -0.628 28.107 28.738 -0.005 0.000 0.904 71 Q HN 0.600 nan 8.270 nan 0.000 0.422 72 E N -0.623 119.525 120.200 -0.087 0.000 2.158 72 E HA -0.095 4.255 4.350 -0.001 0.000 0.191 72 E C 1.599 178.143 176.600 -0.094 0.000 0.982 72 E CA 0.256 56.605 56.400 -0.084 0.000 0.823 72 E CB -0.163 29.504 29.700 -0.055 0.000 0.766 72 E HN 0.240 nan 8.360 nan 0.000 0.468 73 F N 1.471 121.263 119.950 -0.263 0.000 2.216 73 F HA -0.130 4.396 4.527 -0.001 0.000 0.300 73 F C 1.789 177.359 175.800 -0.383 0.000 1.085 73 F CA 1.029 58.858 58.000 -0.286 0.000 1.326 73 F CB -0.011 38.779 39.000 -0.350 0.000 1.027 73 F HN -0.082 nan 8.300 nan 0.000 0.497 74 I N -0.627 119.611 120.570 -0.552 0.000 2.264 74 I HA -0.339 3.831 4.170 -0.001 0.000 0.248 74 I C 2.459 178.349 176.117 -0.378 0.000 1.111 74 I CA 1.376 62.369 61.300 -0.512 0.000 1.382 74 I CB -0.752 37.031 38.000 -0.361 0.000 1.060 74 I HN 0.054 nan 8.210 nan 0.000 0.418 75 S N 0.783 116.311 115.700 -0.286 0.000 2.387 75 S HA -0.206 4.264 4.470 -0.001 0.000 0.230 75 S C 1.903 176.356 174.600 -0.244 0.000 1.035 75 S CA 1.444 59.515 58.200 -0.216 0.000 1.014 75 S CB -0.364 62.740 63.200 -0.159 0.000 0.836 75 S HN 0.343 nan 8.310 nan 0.000 0.466 76 L N 1.570 122.590 121.223 -0.339 0.000 2.056 76 L HA 0.017 4.357 4.340 -0.001 0.000 0.207 76 L C 2.106 178.755 176.870 -0.368 0.000 1.078 76 L CA 1.416 56.056 54.840 -0.333 0.000 0.749 76 L CB -0.594 41.248 42.059 -0.361 0.000 0.901 76 L HN 0.114 nan 8.230 nan 0.000 0.433 77 V N 0.271 119.868 119.914 -0.528 0.000 2.332 77 V HA -0.308 3.812 4.120 -0.001 0.000 0.248 77 V C 2.825 178.790 176.094 -0.214 0.000 1.055 77 V CA 1.623 63.697 62.300 -0.376 0.000 1.038 77 V CB -1.485 30.097 31.823 -0.401 0.000 0.651 77 V HN 0.612 nan 8.190 nan 0.000 0.450 78 A N 0.096 122.795 122.820 -0.201 0.000 1.883 78 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 78 A C 2.188 179.714 177.584 -0.098 0.000 1.186 78 A CA 2.126 54.087 52.037 -0.127 0.000 0.624 78 A CB -0.602 18.326 19.000 -0.120 0.000 0.822 78 A HN 0.496 nan 8.150 nan 0.000 0.444 79 I N -0.259 120.243 120.570 -0.115 0.000 2.208 79 I HA -0.319 3.851 4.170 -0.001 0.000 0.245 79 I C 2.910 178.986 176.117 -0.069 0.000 1.097 79 I CA 1.260 62.507 61.300 -0.088 0.000 1.363 79 I CB -0.247 37.695 38.000 -0.096 0.000 1.051 79 I HN 0.372 nan 8.210 nan 0.000 0.413 80 A N 0.344 123.113 122.820 -0.087 0.000 1.968 80 A HA -0.066 4.253 4.320 -0.001 0.000 0.217 80 A C 2.285 179.856 177.584 -0.021 0.000 1.169 80 A CA 1.002 53.005 52.037 -0.057 0.000 0.638 80 A CB -0.623 18.332 19.000 -0.075 0.000 0.812 80 A HN 0.349 nan 8.150 nan 0.000 0.446 81 L N -0.471 120.733 121.223 -0.031 0.000 2.017 81 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 81 L C 2.837 179.744 176.870 0.061 0.000 1.073 81 L CA 1.825 56.665 54.840 -0.000 0.000 0.745 81 L CB -0.424 41.618 42.059 -0.028 0.000 0.894 81 L HN 0.411 nan 8.230 nan 0.000 0.432 82 K N 0.034 120.463 120.400 0.048 0.000 2.103 82 K HA -0.147 4.173 4.320 -0.001 0.000 0.207 82 K C 1.994 178.666 176.600 0.121 0.000 1.048 82 K CA 1.216 57.559 56.287 0.093 0.000 0.930 82 K CB -0.441 32.077 32.500 0.030 0.000 0.716 82 K HN 0.494 nan 8.250 nan 0.000 0.444 83 A N -0.066 122.798 122.820 0.073 0.000 1.930 83 A HA 0.293 4.613 4.320 -0.001 0.000 0.215 83 A C 2.465 180.151 177.584 0.170 0.000 1.176 83 A CA 1.523 53.613 52.037 0.088 0.000 0.632 83 A CB -0.795 18.213 19.000 0.014 0.000 0.819 83 A HN 0.628 nan 8.150 nan 0.000 0.445 84 A N -1.426 121.481 122.820 0.144 0.000 1.968 84 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 84 A C 2.003 179.737 177.584 0.251 0.000 1.169 84 A CA 1.496 53.635 52.037 0.171 0.000 0.638 84 A CB -0.867 18.194 19.000 0.101 0.000 0.812 84 A HN 0.783 nan 8.150 nan 0.000 0.446 85 H N -2.771 116.381 119.070 0.135 0.000 2.395 85 H HA -0.173 4.382 4.556 -0.001 0.000 0.299 85 H C 1.961 177.439 175.328 0.249 0.000 1.070 85 H CA 1.621 57.767 56.048 0.164 0.000 1.356 85 H CB -0.102 29.742 29.762 0.138 0.000 1.401 85 H HN 0.585 nan 8.280 nan 0.000 0.524 86 Y N 0.795 121.144 120.300 0.082 0.000 2.224 86 Y HA -0.263 4.286 4.550 -0.001 0.000 0.289 86 Y C 2.729 178.699 175.900 0.116 0.000 1.146 86 Y CA 1.992 60.107 58.100 0.025 0.000 1.182 86 Y CB -0.692 37.777 38.460 0.015 0.000 0.983 86 Y HN 0.342 nan 8.280 nan 0.000 0.524 87 H N -1.015 118.106 119.070 0.085 0.000 2.422 87 H HA -0.155 4.401 4.556 -0.001 0.000 0.298 87 H C 1.997 177.274 175.328 -0.085 0.000 1.098 87 H CA 1.535 57.576 56.048 -0.011 0.000 1.315 87 H CB 0.127 29.919 29.762 0.052 0.000 1.382 87 H HN 0.551 nan 8.280 nan 0.000 0.523 88 T N -2.674 111.832 114.554 -0.080 0.000 3.023 88 T HA -0.085 4.265 4.350 -0.001 0.000 0.266 88 T C 1.392 175.862 174.700 -0.384 0.000 1.093 88 T CA 0.782 62.742 62.100 -0.233 0.000 1.129 88 T CB -0.178 68.604 68.868 -0.143 0.000 0.899 88 T HN 0.484 nan 8.240 nan 0.000 0.491 89 H N 0.518 119.462 119.070 -0.210 0.000 2.652 89 H HA 0.404 4.960 4.556 -0.001 0.000 0.274 89 H C 1.366 176.498 175.328 -0.327 0.000 1.021 89 H CA 0.206 56.106 56.048 -0.246 0.000 1.187 89 H CB 0.236 29.833 29.762 -0.274 0.000 1.505 89 H HN 0.594 nan 8.280 nan 0.000 0.530 90 K N 0.000 120.215 120.400 -0.309 0.000 2.780 90 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 90 K CA 0.000 56.099 56.287 -0.313 0.000 0.838 90 K CB 0.000 nan 32.500 nan 0.000 1.064 90 K HN 0.000 nan 8.250 nan 0.000 0.543