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 3g1c_1_A DATA FIRST_RESID 2 DATA SEQUENCE NNKLKTQAVE QLFQAILSLK DLDEAYDFFE DVCTINEILS LSQRFEVAKM DATA SEQUENCE LREHRTYLDI AEKTGASTAT ISRVNRSLNY GNDGYDRVFE RLGMLEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.522 175.510 0.019 0.000 1.280 2 N CA 0.000 53.066 53.050 0.027 0.000 0.885 2 N CB 0.000 38.503 38.487 0.027 0.000 1.341 3 N N 1.299 120.008 118.700 0.014 0.000 2.137 3 N HA -0.103 4.639 4.740 0.003 0.000 0.190 3 N C 1.345 176.856 175.510 0.002 0.000 1.017 3 N CA 1.610 54.664 53.050 0.008 0.000 0.859 3 N CB -0.003 38.487 38.487 0.006 0.000 1.002 3 N HN 0.336 nan 8.380 nan 0.000 0.428 4 K N -0.352 120.049 120.400 0.002 0.000 2.362 4 K HA 0.038 4.360 4.320 0.003 0.000 0.200 4 K C 1.131 177.723 176.600 -0.013 0.000 1.046 4 K CA 0.587 56.871 56.287 -0.005 0.000 0.952 4 K CB 0.050 32.549 32.500 -0.001 0.000 0.753 4 K HN 0.294 nan 8.250 nan 0.000 0.466 5 L N 0.556 121.774 121.223 -0.008 0.000 2.592 5 L HA 0.063 4.405 4.340 0.003 0.000 0.227 5 L C 0.171 177.021 176.870 -0.033 0.000 1.127 5 L CA 0.047 54.873 54.840 -0.023 0.000 0.884 5 L CB 0.169 42.235 42.059 0.011 0.000 1.065 5 L HN -0.128 nan 8.230 nan 0.000 0.457 6 K N 1.623 122.012 120.400 -0.018 0.000 2.187 6 K HA 0.316 4.638 4.320 0.003 0.000 0.242 6 K C -0.268 176.314 176.600 -0.031 0.000 1.179 6 K CA 0.140 56.417 56.287 -0.017 0.000 1.097 6 K CB 0.483 32.982 32.500 -0.001 0.000 1.634 6 K HN -0.109 nan 8.250 nan 0.000 0.335 7 T N 0.594 115.115 114.554 -0.055 0.000 2.903 7 T HA 0.104 4.456 4.350 0.003 0.000 0.299 7 T C 0.827 175.482 174.700 -0.074 0.000 1.093 7 T CA -0.392 61.673 62.100 -0.060 0.000 1.002 7 T CB 2.184 71.010 68.868 -0.070 0.000 1.127 7 T HN 0.243 nan 8.240 nan 0.000 0.488 8 Q N 1.711 121.476 119.800 -0.057 0.000 2.172 8 Q HA 0.182 4.524 4.340 0.003 0.000 0.200 8 Q C 2.153 178.107 176.000 -0.075 0.000 0.964 8 Q CA 2.017 57.787 55.803 -0.055 0.000 0.855 8 Q CB -0.598 28.118 28.738 -0.036 0.000 0.918 8 Q HN 0.769 nan 8.270 nan 0.000 0.444 9 A N -0.499 122.273 122.820 -0.079 0.000 1.883 9 A HA -0.168 4.154 4.320 0.003 0.000 0.217 9 A C 2.255 179.747 177.584 -0.155 0.000 1.186 9 A CA 1.886 53.869 52.037 -0.090 0.000 0.624 9 A CB -0.957 17.999 19.000 -0.073 0.000 0.822 9 A HN 0.250 nan 8.150 nan 0.000 0.444 10 V N 0.097 119.880 119.914 -0.218 0.000 2.343 10 V HA -0.245 3.877 4.120 0.003 0.000 0.247 10 V C 2.455 178.215 176.094 -0.557 0.000 1.051 10 V CA 2.183 64.223 62.300 -0.433 0.000 1.036 10 V CB -0.798 30.776 31.823 -0.415 0.000 0.654 10 V HN 0.606 nan 8.190 nan 0.000 0.451 11 E N -0.306 119.721 120.200 -0.287 0.000 2.110 11 E HA -0.258 4.094 4.350 0.003 0.000 0.193 11 E C 2.328 178.881 176.600 -0.079 0.000 0.988 11 E CA 1.342 57.655 56.400 -0.144 0.000 0.804 11 E CB -0.123 29.546 29.700 -0.053 0.000 0.745 11 E HN 0.686 nan 8.360 nan 0.000 0.458 12 Q N 0.282 120.031 119.800 -0.085 0.000 2.123 12 Q HA -0.135 4.207 4.340 0.003 0.000 0.199 12 Q C 2.394 178.381 176.000 -0.022 0.000 0.966 12 Q CA 0.592 56.372 55.803 -0.039 0.000 0.845 12 Q CB -0.165 28.554 28.738 -0.032 0.000 0.907 12 Q HN 0.177 nan 8.270 nan 0.000 0.439 13 L N 0.439 121.625 121.223 -0.062 0.000 1.990 13 L HA -0.216 4.126 4.340 0.003 0.000 0.213 13 L C 1.999 178.955 176.870 0.144 0.000 1.072 13 L CA 1.857 56.707 54.840 0.017 0.000 0.755 13 L CB -0.581 41.436 42.059 -0.071 0.000 0.889 13 L HN 0.076 nan 8.230 nan 0.000 0.432 14 F N -0.369 119.578 119.950 -0.005 0.000 2.171 14 F HA -0.156 4.374 4.527 0.004 0.000 0.300 14 F C 2.636 178.401 175.800 -0.058 0.000 1.090 14 F CA 0.930 58.916 58.000 -0.023 0.000 1.293 14 F CB -1.239 37.753 39.000 -0.014 0.000 1.013 14 F HN 0.259 nan 8.300 nan 0.000 0.486 15 Q N -0.003 119.870 119.800 0.122 0.000 2.119 15 Q HA -0.077 4.265 4.340 0.003 0.000 0.201 15 Q C 2.571 178.540 176.000 -0.051 0.000 0.972 15 Q CA 1.325 57.144 55.803 0.026 0.000 0.847 15 Q CB -0.805 27.936 28.738 0.006 0.000 0.903 15 Q HN 0.377 nan 8.270 nan 0.000 0.433 16 A N 1.175 123.947 122.820 -0.080 0.000 1.883 16 A HA -0.189 4.133 4.320 0.003 0.000 0.217 16 A C 2.156 179.470 177.584 -0.450 0.000 1.186 16 A CA 1.347 53.237 52.037 -0.244 0.000 0.624 16 A CB -0.717 18.172 19.000 -0.185 0.000 0.822 16 A HN 0.304 nan 8.150 nan 0.000 0.444 17 I N -0.188 120.195 120.570 -0.311 0.000 2.202 17 I HA -0.195 3.977 4.170 0.003 0.000 0.242 17 I C 1.969 177.983 176.117 -0.172 0.000 1.091 17 I CA 0.911 62.037 61.300 -0.290 0.000 1.368 17 I CB -0.256 37.754 38.000 0.017 0.000 1.058 17 I HN 0.257 nan 8.210 nan 0.000 0.410 18 L N 0.576 121.740 121.223 -0.099 0.000 2.549 18 L HA -0.092 4.250 4.340 0.003 0.000 0.229 18 L C 2.417 179.233 176.870 -0.091 0.000 1.158 18 L CA 1.136 55.928 54.840 -0.081 0.000 0.842 18 L CB -0.834 41.194 42.059 -0.053 0.000 0.952 18 L HN 0.397 nan 8.230 nan 0.000 0.452 19 S N -0.798 114.824 115.700 -0.130 0.000 2.528 19 S HA 0.092 4.564 4.470 0.003 0.000 0.219 19 S C 0.861 175.392 174.600 -0.115 0.000 0.985 19 S CA -0.335 57.798 58.200 -0.111 0.000 0.914 19 S CB -0.344 62.785 63.200 -0.120 0.000 0.776 19 S HN 0.256 nan 8.310 nan 0.000 0.526 20 L N 1.769 122.902 121.223 -0.150 0.000 2.499 20 L HA 0.225 4.567 4.340 0.003 0.000 0.273 20 L C 1.289 178.130 176.870 -0.049 0.000 1.195 20 L CA -0.073 54.700 54.840 -0.110 0.000 0.882 20 L CB 0.442 42.431 42.059 -0.118 0.000 1.133 20 L HN 0.165 nan 8.230 nan 0.000 0.483 21 K N 1.078 121.463 120.400 -0.024 0.000 2.334 21 K HA 0.068 4.390 4.320 0.003 0.000 0.195 21 K C -0.483 176.122 176.600 0.008 0.000 1.045 21 K CA 0.296 56.577 56.287 -0.010 0.000 1.004 21 K CB 0.392 32.888 32.500 -0.006 0.000 0.837 21 K HN 0.826 nan 8.250 nan 0.000 0.510 22 D N -2.617 117.797 120.400 0.025 0.000 2.692 22 D HA 0.054 4.696 4.640 0.003 0.000 0.290 22 D C 0.207 176.552 176.300 0.075 0.000 1.281 22 D CA -0.754 53.272 54.000 0.043 0.000 0.804 22 D CB 0.309 41.135 40.800 0.043 0.000 1.331 22 D HN -0.313 nan 8.370 nan 0.000 0.432 23 L N 0.382 121.662 121.223 0.096 0.000 2.201 23 L HA 0.004 4.346 4.340 0.003 0.000 0.212 23 L C 1.513 178.547 176.870 0.273 0.000 1.105 23 L CA 1.565 56.500 54.840 0.158 0.000 0.775 23 L CB -0.722 41.445 42.059 0.181 0.000 0.913 23 L HN 0.487 nan 8.230 nan 0.000 0.440 24 D N -0.487 120.034 120.400 0.202 0.000 2.144 24 D HA -0.168 4.474 4.640 0.003 0.000 0.200 24 D C 1.994 178.413 176.300 0.199 0.000 0.978 24 D CA 0.998 55.118 54.000 0.199 0.000 0.833 24 D CB 0.112 40.972 40.800 0.100 0.000 0.961 24 D HN 0.481 nan 8.370 nan 0.000 0.470 25 E N 0.875 121.162 120.200 0.144 0.000 2.072 25 E HA -0.101 4.251 4.350 0.003 0.000 0.191 25 E C 2.184 178.889 176.600 0.174 0.000 0.985 25 E CA 0.758 57.233 56.400 0.124 0.000 0.801 25 E CB -0.005 29.732 29.700 0.062 0.000 0.750 25 E HN 0.147 nan 8.360 nan 0.000 0.452 26 A N 0.870 123.799 122.820 0.182 0.000 1.883 26 A HA -0.228 4.094 4.320 0.003 0.000 0.217 26 A C 1.937 179.699 177.584 0.296 0.000 1.186 26 A CA 1.454 53.647 52.037 0.259 0.000 0.624 26 A CB -0.999 18.091 19.000 0.151 0.000 0.822 26 A HN 0.281 nan 8.150 nan 0.000 0.444 27 Y N 0.453 120.871 120.300 0.196 0.000 2.128 27 Y HA -0.259 4.292 4.550 0.002 0.000 0.284 27 Y C 2.466 178.456 175.900 0.150 0.000 1.154 27 Y CA 1.806 60.003 58.100 0.162 0.000 1.149 27 Y CB -0.219 38.296 38.460 0.091 0.000 0.976 27 Y HN 0.332 nan 8.280 nan 0.000 0.505 28 D N -0.563 120.009 120.400 0.287 0.000 2.092 28 D HA -0.219 4.423 4.640 0.003 0.000 0.193 28 D C 1.979 178.365 176.300 0.142 0.000 0.994 28 D CA 1.402 55.510 54.000 0.180 0.000 0.828 28 D CB -0.824 40.065 40.800 0.148 0.000 0.963 28 D HN 0.254 nan 8.370 nan 0.000 0.450 29 F N 0.409 120.356 119.950 -0.004 0.000 2.051 29 F HA -0.176 4.353 4.527 0.003 0.000 0.296 29 F C 2.195 177.885 175.800 -0.183 0.000 1.122 29 F CA 1.390 59.305 58.000 -0.142 0.000 1.201 29 F CB -0.558 38.278 39.000 -0.274 0.000 0.978 29 F HN -0.140 nan 8.300 nan 0.000 0.472 30 F N 0.807 120.805 119.950 0.080 0.000 2.216 30 F HA -0.130 4.400 4.527 0.005 0.000 0.300 30 F C 2.371 178.113 175.800 -0.097 0.000 1.085 30 F CA 1.539 59.507 58.000 -0.052 0.000 1.326 30 F CB -0.600 38.406 39.000 0.010 0.000 1.027 30 F HN 0.066 nan 8.300 nan 0.000 0.497 31 E N -0.095 120.167 120.200 0.104 0.000 2.208 31 E HA -0.171 4.181 4.350 0.003 0.000 0.193 31 E C 1.495 178.076 176.600 -0.031 0.000 0.988 31 E CA 1.040 57.478 56.400 0.063 0.000 0.828 31 E CB -0.104 29.663 29.700 0.110 0.000 0.763 31 E HN 0.362 nan 8.360 nan 0.000 0.478 32 D N -0.044 120.284 120.400 -0.121 0.000 2.123 32 D HA -0.094 4.548 4.640 0.003 0.000 0.200 32 D C 1.939 178.102 176.300 -0.228 0.000 0.976 32 D CA 0.799 54.696 54.000 -0.172 0.000 0.831 32 D CB 0.111 40.787 40.800 -0.208 0.000 0.974 32 D HN 0.028 nan 8.370 nan 0.000 0.469 33 V N 0.041 119.733 119.914 -0.369 0.000 2.788 33 V HA -0.001 4.121 4.120 0.003 0.000 0.251 33 V C 1.097 177.111 176.094 -0.134 0.000 1.068 33 V CA 0.510 62.611 62.300 -0.330 0.000 1.090 33 V CB 0.157 31.654 31.823 -0.542 0.000 0.710 33 V HN 0.138 nan 8.190 nan 0.000 0.467 34 C N 0.019 119.284 119.300 -0.059 0.000 2.719 34 C HA 0.642 5.104 4.460 0.003 0.000 0.327 34 C C 0.949 175.946 174.990 0.012 0.000 1.238 34 C CA -0.635 58.391 59.018 0.013 0.000 1.727 34 C CB 1.693 29.485 27.740 0.087 0.000 2.256 34 C HN 0.551 nan 8.230 nan 0.000 0.489 35 T N -0.747 113.817 114.554 0.017 0.000 2.828 35 T HA 0.359 4.711 4.350 0.003 0.000 0.290 35 T C 1.004 175.722 174.700 0.029 0.000 1.019 35 T CA -0.236 61.875 62.100 0.019 0.000 1.031 35 T CB 0.373 69.250 68.868 0.015 0.000 1.001 35 T HN 0.360 nan 8.240 nan 0.000 0.531 36 I N 1.782 122.371 120.570 0.030 0.000 2.226 36 I HA -0.117 4.055 4.170 0.003 0.000 0.245 36 I C 2.530 178.664 176.117 0.029 0.000 1.100 36 I CA 1.581 62.903 61.300 0.037 0.000 1.374 36 I CB -0.842 37.181 38.000 0.038 0.000 1.057 36 I HN 0.744 nan 8.210 nan 0.000 0.413 37 N N -0.146 118.569 118.700 0.024 0.000 2.244 37 N HA -0.172 4.570 4.740 0.003 0.000 0.183 37 N C 1.711 177.233 175.510 0.020 0.000 1.016 37 N CA 0.881 53.944 53.050 0.021 0.000 0.866 37 N CB -0.064 38.434 38.487 0.019 0.000 0.980 37 N HN 0.460 nan 8.380 nan 0.000 0.430 38 E N 0.935 121.148 120.200 0.022 0.000 2.051 38 E HA -0.135 4.217 4.350 0.003 0.000 0.192 38 E C 1.949 178.557 176.600 0.012 0.000 0.991 38 E CA 0.821 57.235 56.400 0.023 0.000 0.799 38 E CB -0.012 29.707 29.700 0.031 0.000 0.748 38 E HN 0.377 nan 8.360 nan 0.000 0.449 39 I N 1.074 121.649 120.570 0.008 0.000 2.179 39 I HA -0.287 3.885 4.170 0.003 0.000 0.242 39 I C 2.369 178.469 176.117 -0.027 0.000 1.088 39 I CA 1.017 62.298 61.300 -0.031 0.000 1.357 39 I CB -0.260 37.724 38.000 -0.027 0.000 1.051 39 I HN 0.121 nan 8.210 nan 0.000 0.409 40 L N -0.093 121.131 121.223 0.001 0.000 2.127 40 L HA -0.230 4.112 4.340 0.003 0.000 0.211 40 L C 2.717 179.596 176.870 0.015 0.000 1.089 40 L CA 1.386 56.233 54.840 0.011 0.000 0.757 40 L CB -0.515 41.556 42.059 0.021 0.000 0.899 40 L HN 0.277 nan 8.230 nan 0.000 0.434 41 S N -0.151 115.558 115.700 0.016 0.000 2.387 41 S HA -0.056 4.416 4.470 0.003 0.000 0.226 41 S C 1.937 176.557 174.600 0.035 0.000 1.026 41 S CA 0.738 58.952 58.200 0.025 0.000 0.972 41 S CB -0.022 63.193 63.200 0.024 0.000 0.814 41 S HN 0.322 nan 8.310 nan 0.000 0.477 42 L N 1.588 122.823 121.223 0.019 0.000 2.109 42 L HA -0.018 4.324 4.340 0.003 0.000 0.207 42 L C 2.872 179.780 176.870 0.063 0.000 1.086 42 L CA 1.362 56.219 54.840 0.029 0.000 0.760 42 L CB -0.799 41.237 42.059 -0.039 0.000 0.910 42 L HN 0.468 nan 8.230 nan 0.000 0.437 43 S N -0.704 115.009 115.700 0.021 0.000 2.383 43 S HA -0.275 4.197 4.470 0.003 0.000 0.227 43 S C 1.920 176.593 174.600 0.122 0.000 1.026 43 S CA 1.113 59.349 58.200 0.060 0.000 0.981 43 S CB -0.389 62.813 63.200 0.004 0.000 0.818 43 S HN 0.440 nan 8.310 nan 0.000 0.472 44 Q N 1.490 121.335 119.800 0.075 0.000 2.050 44 Q HA -0.135 4.207 4.340 0.003 0.000 0.202 44 Q C 2.445 178.483 176.000 0.064 0.000 0.980 44 Q CA 1.345 57.182 55.803 0.056 0.000 0.840 44 Q CB -0.102 28.655 28.738 0.030 0.000 0.898 44 Q HN 0.625 nan 8.270 nan 0.000 0.424 45 R N -0.515 120.042 120.500 0.096 0.000 2.081 45 R HA -0.153 4.189 4.340 0.003 0.000 0.235 45 R C 2.216 178.602 176.300 0.144 0.000 1.131 45 R CA 1.342 57.507 56.100 0.109 0.000 0.960 45 R CB -0.673 29.728 30.300 0.168 0.000 0.856 45 R HN 0.288 nan 8.270 nan 0.000 0.436 46 F N 2.326 122.338 119.950 0.103 0.000 2.134 46 F HA -0.164 4.365 4.527 0.004 0.000 0.299 46 F C 2.451 178.282 175.800 0.050 0.000 1.097 46 F CA 1.586 59.682 58.000 0.160 0.000 1.264 46 F CB -0.113 38.982 39.000 0.159 0.000 1.001 46 F HN 0.003 nan 8.300 nan 0.000 0.479 47 E N -0.290 119.960 120.200 0.084 0.000 2.072 47 E HA -0.162 4.190 4.350 0.003 0.000 0.191 47 E C 2.271 178.770 176.600 -0.169 0.000 0.985 47 E CA 1.365 57.734 56.400 -0.051 0.000 0.801 47 E CB -0.174 29.542 29.700 0.027 0.000 0.750 47 E HN 0.278 nan 8.360 nan 0.000 0.452 48 V N 1.296 121.126 119.914 -0.140 0.000 2.324 48 V HA -0.335 3.787 4.120 0.003 0.000 0.250 48 V C 2.405 178.334 176.094 -0.275 0.000 1.060 48 V CA 2.045 64.233 62.300 -0.187 0.000 1.042 48 V CB -0.774 30.952 31.823 -0.161 0.000 0.650 48 V HN 0.437 nan 8.190 nan 0.000 0.450 49 A N -0.570 122.025 122.820 -0.376 0.000 1.898 49 A HA -0.227 4.095 4.320 0.003 0.000 0.216 49 A C 2.341 179.669 177.584 -0.427 0.000 1.181 49 A CA 1.987 53.724 52.037 -0.499 0.000 0.620 49 A CB -0.460 17.874 19.000 -1.110 0.000 0.819 49 A HN 0.536 nan 8.150 nan 0.000 0.442 50 K N -0.730 119.323 120.400 -0.578 0.000 2.026 50 K HA -0.117 4.206 4.320 0.003 0.000 0.208 50 K C 2.059 178.317 176.600 -0.570 0.000 1.048 50 K CA 1.824 57.535 56.287 -0.959 0.000 0.929 50 K CB -0.265 31.746 32.500 -0.815 0.000 0.713 50 K HN 0.477 nan 8.250 nan 0.000 0.439 51 M N 0.651 120.031 119.600 -0.367 0.000 2.229 51 M HA -0.136 4.346 4.480 0.003 0.000 0.264 51 M C 2.077 178.247 176.300 -0.216 0.000 1.063 51 M CA 1.217 56.372 55.300 -0.242 0.000 1.114 51 M CB -0.104 32.397 32.600 -0.166 0.000 1.387 51 M HN 0.187 nan 8.290 nan 0.000 0.420 52 L N -0.589 120.493 121.223 -0.235 0.000 2.093 52 L HA -0.189 4.154 4.340 0.003 0.000 0.208 52 L C 2.599 179.328 176.870 -0.236 0.000 1.085 52 L CA 0.960 55.696 54.840 -0.175 0.000 0.755 52 L CB -0.473 41.489 42.059 -0.161 0.000 0.904 52 L HN 0.234 nan 8.230 nan 0.000 0.435 53 R N 0.111 120.425 120.500 -0.311 0.000 2.200 53 R HA -0.043 4.299 4.340 0.003 0.000 0.208 53 R C 1.585 177.646 176.300 -0.398 0.000 1.033 53 R CA 0.585 56.468 56.100 -0.362 0.000 1.000 53 R CB -0.243 29.881 30.300 -0.294 0.000 0.906 53 R HN 0.463 nan 8.270 nan 0.000 0.462 54 E N -0.067 119.943 120.200 -0.317 0.000 2.511 54 E HA -0.069 4.283 4.350 0.003 0.000 0.196 54 E C -0.437 176.131 176.600 -0.053 0.000 1.066 54 E CA 0.031 56.314 56.400 -0.195 0.000 0.871 54 E CB -0.029 29.564 29.700 -0.178 0.000 0.863 54 E HN 0.273 nan 8.360 nan 0.000 0.520 55 H N -0.544 118.481 119.070 -0.075 0.000 2.969 55 H HA -0.123 4.434 4.556 0.001 0.000 0.269 55 H C -0.219 175.093 175.328 -0.026 0.000 1.230 55 H CA 0.614 56.637 56.048 -0.041 0.000 1.123 55 H CB -1.103 28.637 29.762 -0.036 0.000 1.289 55 H HN 0.105 nan 8.280 nan 0.000 0.364 56 R N 0.835 121.374 120.500 0.065 0.000 2.560 56 R HA 0.317 4.659 4.340 0.003 0.000 0.270 56 R C 1.217 177.567 176.300 0.084 0.000 1.074 56 R CA 0.265 56.393 56.100 0.047 0.000 1.140 56 R CB 0.250 30.549 30.300 -0.002 0.000 1.073 56 R HN 0.343 nan 8.270 nan 0.000 0.527 57 T N -1.898 112.706 114.554 0.082 0.000 2.849 57 T HA 0.129 4.481 4.350 0.003 0.000 0.284 57 T C 1.126 175.949 174.700 0.205 0.000 1.004 57 T CA -0.413 61.762 62.100 0.125 0.000 1.021 57 T CB 0.360 69.269 68.868 0.069 0.000 1.013 57 T HN 0.366 nan 8.240 nan 0.000 0.527 58 Y N 0.155 120.451 120.300 -0.006 0.000 2.224 58 Y HA 0.016 4.564 4.550 -0.003 0.000 0.289 58 Y C 2.237 178.132 175.900 -0.009 0.000 1.146 58 Y CA 0.421 58.516 58.100 -0.009 0.000 1.182 58 Y CB -0.953 37.505 38.460 -0.003 0.000 0.983 58 Y HN 0.564 nan 8.280 nan 0.000 0.524 59 L N 0.306 121.624 121.223 0.159 0.000 2.012 59 L HA -0.230 4.112 4.340 0.003 0.000 0.210 59 L C 1.821 178.720 176.870 0.047 0.000 1.073 59 L CA 2.070 56.958 54.840 0.080 0.000 0.748 59 L CB -0.760 41.331 42.059 0.053 0.000 0.891 59 L HN 0.044 nan 8.230 nan 0.000 0.431 60 D N -0.669 119.756 120.400 0.042 0.000 2.178 60 D HA -0.143 4.499 4.640 0.003 0.000 0.202 60 D C 2.315 178.615 176.300 0.001 0.000 0.974 60 D CA 1.482 55.493 54.000 0.018 0.000 0.841 60 D CB -0.070 40.738 40.800 0.014 0.000 0.953 60 D HN 0.427 nan 8.370 nan 0.000 0.478 61 I N 0.880 121.447 120.570 -0.004 0.000 2.233 61 I HA -0.190 3.982 4.170 0.003 0.000 0.243 61 I C 2.426 178.518 176.117 -0.042 0.000 1.093 61 I CA 0.872 62.145 61.300 -0.046 0.000 1.380 61 I CB -0.176 37.766 38.000 -0.097 0.000 1.067 61 I HN -0.085 nan 8.210 nan 0.000 0.413 62 A N 0.344 123.149 122.820 -0.025 0.000 1.972 62 A HA -0.225 4.097 4.320 0.003 0.000 0.219 62 A C 2.194 179.774 177.584 -0.007 0.000 1.169 62 A CA 1.686 53.713 52.037 -0.017 0.000 0.635 62 A CB -0.535 18.468 19.000 0.005 0.000 0.810 62 A HN 0.446 nan 8.150 nan 0.000 0.446 63 E N -0.704 119.496 120.200 -0.000 0.000 2.028 63 E HA -0.201 4.151 4.350 0.003 0.000 0.191 63 E C 2.103 178.701 176.600 -0.004 0.000 0.988 63 E CA 1.485 57.886 56.400 0.001 0.000 0.799 63 E CB -0.107 29.596 29.700 0.004 0.000 0.755 63 E HN 0.546 nan 8.360 nan 0.000 0.447 64 K N 0.534 120.928 120.400 -0.010 0.000 2.155 64 K HA -0.088 4.234 4.320 0.003 0.000 0.203 64 K C 1.917 178.511 176.600 -0.011 0.000 1.052 64 K CA 1.841 58.121 56.287 -0.011 0.000 0.948 64 K CB -0.076 32.412 32.500 -0.019 0.000 0.728 64 K HN 0.207 nan 8.250 nan 0.000 0.448 65 T N -5.132 109.411 114.554 -0.017 0.000 2.990 65 T HA 0.289 4.641 4.350 0.003 0.000 0.249 65 T C 1.508 176.203 174.700 -0.008 0.000 1.039 65 T CA 0.427 62.518 62.100 -0.015 0.000 1.036 65 T CB 0.338 69.188 68.868 -0.031 0.000 0.994 65 T HN 0.305 nan 8.240 nan 0.000 0.489 66 G N 1.725 110.519 108.800 -0.009 0.000 2.225 66 G HA2 -0.083 3.879 3.960 0.003 0.000 0.254 66 G HA3 -0.083 3.879 3.960 0.003 0.000 0.254 66 G C 0.437 175.332 174.900 -0.009 0.000 0.988 66 G CA -0.017 45.080 45.100 -0.004 0.000 0.625 66 G HN 1.266 nan 8.290 nan 0.000 0.527 67 A N 0.675 123.482 122.820 -0.022 0.000 2.498 67 A HA 0.612 4.934 4.320 0.003 0.000 0.239 67 A C 1.165 178.732 177.584 -0.028 0.000 1.068 67 A CA 1.130 53.149 52.037 -0.030 0.000 0.766 67 A CB 0.179 19.145 19.000 -0.057 0.000 1.003 67 A HN 2.052 nan 8.150 nan 0.000 0.497 68 S N 1.003 116.692 115.700 -0.018 0.000 2.600 68 S HA 0.270 4.742 4.470 0.003 0.000 0.265 68 S C 1.275 175.861 174.600 -0.023 0.000 1.325 68 S CA 0.179 58.374 58.200 -0.007 0.000 1.002 68 S CB 0.638 63.840 63.200 0.004 0.000 0.921 68 S HN 1.336 nan 8.310 nan 0.000 0.554 69 T N -1.789 112.771 114.554 0.010 0.000 2.995 69 T HA 0.066 4.418 4.350 0.003 0.000 0.269 69 T C 1.861 176.576 174.700 0.026 0.000 1.091 69 T CA 0.693 62.809 62.100 0.027 0.000 1.128 69 T CB -0.788 68.185 68.868 0.175 0.000 0.891 69 T HN 0.833 nan 8.240 nan 0.000 0.492 70 A N 1.944 124.782 122.820 0.030 0.000 1.873 70 A HA -0.024 4.298 4.320 0.003 0.000 0.215 70 A C 2.625 180.210 177.584 0.002 0.000 1.186 70 A CA 2.037 54.092 52.037 0.030 0.000 0.616 70 A CB -1.515 17.503 19.000 0.029 0.000 0.823 70 A HN 0.518 nan 8.150 nan 0.000 0.442 71 T N 0.512 115.056 114.554 -0.017 0.000 2.720 71 T HA -0.139 4.213 4.350 0.003 0.000 0.268 71 T C 1.775 176.430 174.700 -0.074 0.000 1.037 71 T CA 1.646 63.729 62.100 -0.028 0.000 1.144 71 T CB -0.469 68.382 68.868 -0.028 0.000 0.864 71 T HN 0.429 nan 8.240 nan 0.000 0.444 72 I N 0.943 121.419 120.570 -0.156 0.000 2.226 72 I HA -0.176 3.996 4.170 0.003 0.000 0.245 72 I C 2.705 178.669 176.117 -0.254 0.000 1.100 72 I CA 0.978 62.088 61.300 -0.316 0.000 1.374 72 I CB -0.350 37.249 38.000 -0.670 0.000 1.057 72 I HN 0.174 nan 8.210 nan 0.000 0.413 73 S N 0.241 115.866 115.700 -0.125 0.000 2.368 73 S HA -0.137 4.335 4.470 0.003 0.000 0.225 73 S C 2.076 176.706 174.600 0.051 0.000 1.030 73 S CA 1.084 59.312 58.200 0.048 0.000 0.999 73 S CB -0.251 63.036 63.200 0.145 0.000 0.844 73 S HN 0.336 nan 8.310 nan 0.000 0.459 74 R N 0.499 121.018 120.500 0.032 0.000 2.083 74 R HA -0.084 4.258 4.340 0.003 0.000 0.237 74 R C 2.253 178.590 176.300 0.061 0.000 1.137 74 R CA 1.465 57.594 56.100 0.049 0.000 0.951 74 R CB -0.808 29.517 30.300 0.041 0.000 0.851 74 R HN 0.262 nan 8.270 nan 0.000 0.434 75 V N 1.878 121.809 119.914 0.028 0.000 2.332 75 V HA -0.298 3.824 4.120 0.003 0.000 0.248 75 V C 2.218 178.333 176.094 0.036 0.000 1.055 75 V CA 1.869 64.191 62.300 0.037 0.000 1.038 75 V CB -0.738 31.053 31.823 -0.053 0.000 0.651 75 V HN 0.489 nan 8.190 nan 0.000 0.450 76 N N 0.008 118.715 118.700 0.011 0.000 2.223 76 N HA -0.195 4.547 4.740 0.003 0.000 0.185 76 N C 2.084 177.670 175.510 0.127 0.000 1.016 76 N CA 1.258 54.334 53.050 0.043 0.000 0.863 76 N CB 0.020 38.552 38.487 0.075 0.000 0.983 76 N HN 0.484 nan 8.380 nan 0.000 0.429 77 R N 0.122 120.725 120.500 0.172 0.000 2.073 77 R HA 0.000 4.343 4.340 0.003 0.000 0.234 77 R C 2.390 178.844 176.300 0.257 0.000 1.134 77 R CA 1.470 57.738 56.100 0.279 0.000 0.952 77 R CB -0.194 30.219 30.300 0.190 0.000 0.850 77 R HN 0.149 nan 8.270 nan 0.000 0.433 78 S N 1.042 116.854 115.700 0.187 0.000 2.402 78 S HA -0.090 4.382 4.470 0.003 0.000 0.229 78 S C 1.730 176.449 174.600 0.198 0.000 1.021 78 S CA 0.669 58.981 58.200 0.187 0.000 0.974 78 S CB -0.126 63.196 63.200 0.204 0.000 0.800 78 S HN 0.132 nan 8.310 nan 0.000 0.484 79 L N 2.117 123.447 121.223 0.180 0.000 2.056 79 L HA 0.035 4.377 4.340 0.003 0.000 0.207 79 L C 1.298 178.171 176.870 0.005 0.000 1.078 79 L CA 1.790 56.711 54.840 0.134 0.000 0.749 79 L CB -0.701 41.353 42.059 -0.008 0.000 0.901 79 L HN 0.171 nan 8.230 nan 0.000 0.433 80 N N -2.783 115.857 118.700 -0.100 0.000 2.415 80 N HA 0.011 4.753 4.740 0.003 0.000 0.174 80 N C -0.206 174.939 175.510 -0.608 0.000 1.048 80 N CA 0.524 53.322 53.050 -0.420 0.000 0.895 80 N CB 0.222 38.327 38.487 -0.636 0.000 1.036 80 N HN 0.280 nan 8.380 nan 0.000 0.449 81 Y N -0.451 119.877 120.300 0.046 0.000 2.672 81 Y HA 0.531 5.083 4.550 0.003 0.000 0.272 81 Y C 0.773 176.692 175.900 0.032 0.000 1.055 81 Y CA -0.920 57.202 58.100 0.035 0.000 1.151 81 Y CB 0.650 39.130 38.460 0.033 0.000 1.190 81 Y HN -0.084 nan 8.280 nan 0.000 0.574 82 G N -0.049 108.809 108.800 0.096 0.000 3.211 82 G HA2 0.137 4.099 3.960 0.003 0.000 0.167 82 G HA3 0.137 4.099 3.960 0.003 0.000 0.167 82 G C 0.115 175.031 174.900 0.026 0.000 1.212 82 G CA -0.850 44.290 45.100 0.066 0.000 0.928 82 G HN 0.234 nan 8.290 nan 0.000 0.607 83 N N 0.666 119.361 118.700 -0.008 0.000 2.336 83 N HA 0.159 4.901 4.740 0.003 0.000 0.189 83 N C -0.584 174.902 175.510 -0.040 0.000 1.113 83 N CA 0.212 53.247 53.050 -0.025 0.000 0.858 83 N CB 0.509 38.970 38.487 -0.043 0.000 0.970 83 N HN 0.346 nan 8.380 nan 0.000 0.471 84 D N -1.045 119.333 120.400 -0.037 0.000 2.945 84 D HA -0.149 4.493 4.640 0.003 0.000 0.225 84 D C 1.241 177.492 176.300 -0.081 0.000 1.158 84 D CA 0.984 54.959 54.000 -0.042 0.000 0.805 84 D CB -1.500 39.280 40.800 -0.034 0.000 1.098 84 D HN 0.522 nan 8.370 nan 0.000 0.426 85 G N -0.822 107.901 108.800 -0.129 0.000 2.403 85 G HA2 -0.231 3.731 3.960 0.003 0.000 0.216 85 G HA3 -0.231 3.731 3.960 0.003 0.000 0.216 85 G C 1.321 176.078 174.900 -0.239 0.000 1.154 85 G CA 0.571 45.556 45.100 -0.193 0.000 0.784 85 G HN 0.353 nan 8.290 nan 0.000 0.538 86 Y N 1.556 121.683 120.300 -0.288 0.000 2.145 86 Y HA -0.089 4.465 4.550 0.006 0.000 0.286 86 Y C 2.697 178.016 175.900 -0.969 0.000 1.145 86 Y CA 1.381 59.100 58.100 -0.634 0.000 1.148 86 Y CB -0.210 37.946 38.460 -0.508 0.000 0.981 86 Y HN 0.151 nan 8.280 nan 0.000 0.507 87 D N -0.572 119.652 120.400 -0.294 0.000 2.144 87 D HA -0.163 4.480 4.640 0.003 0.000 0.199 87 D C 2.295 178.533 176.300 -0.104 0.000 0.984 87 D CA 0.945 54.865 54.000 -0.133 0.000 0.834 87 D CB -0.248 40.553 40.800 0.001 0.000 0.955 87 D HN 0.264 nan 8.370 nan 0.000 0.465 88 R N 0.938 121.366 120.500 -0.120 0.000 2.090 88 R HA -0.078 4.264 4.340 0.003 0.000 0.228 88 R C 2.143 178.406 176.300 -0.063 0.000 1.110 88 R CA 0.686 56.745 56.100 -0.068 0.000 0.973 88 R CB -0.216 30.043 30.300 -0.069 0.000 0.869 88 R HN 0.005 nan 8.270 nan 0.000 0.440 89 V N 1.232 121.070 119.914 -0.127 0.000 2.295 89 V HA -0.253 3.869 4.120 0.003 0.000 0.246 89 V C 2.213 178.361 176.094 0.090 0.000 1.049 89 V CA 1.760 64.035 62.300 -0.040 0.000 1.024 89 V CB -0.656 31.160 31.823 -0.012 0.000 0.648 89 V HN 0.183 nan 8.190 nan 0.000 0.447 90 F N 0.722 120.721 119.950 0.082 0.000 2.134 90 F HA -0.143 4.387 4.527 0.006 0.000 0.299 90 F C 2.485 178.296 175.800 0.020 0.000 1.097 90 F CA 1.669 59.689 58.000 0.034 0.000 1.264 90 F CB -1.098 37.885 39.000 -0.029 0.000 1.001 90 F HN 0.239 nan 8.300 nan 0.000 0.479 91 E N 0.764 121.081 120.200 0.195 0.000 2.051 91 E HA -0.221 4.131 4.350 0.003 0.000 0.192 91 E C 2.416 179.064 176.600 0.080 0.000 0.991 91 E CA 1.535 57.998 56.400 0.105 0.000 0.799 91 E CB -0.294 29.444 29.700 0.063 0.000 0.748 91 E HN 0.279 nan 8.360 nan 0.000 0.449 92 R N -0.215 120.326 120.500 0.068 0.000 2.075 92 R HA -0.015 4.328 4.340 0.003 0.000 0.232 92 R C 1.932 178.268 176.300 0.061 0.000 1.126 92 R CA 1.417 57.545 56.100 0.048 0.000 0.963 92 R CB -0.208 30.108 30.300 0.026 0.000 0.858 92 R HN 0.293 nan 8.270 nan 0.000 0.435 93 L N 0.284 121.564 121.223 0.095 0.000 2.592 93 L HA 0.223 4.565 4.340 0.003 0.000 0.227 93 L C 0.694 177.619 176.870 0.092 0.000 1.127 93 L CA 0.372 55.270 54.840 0.097 0.000 0.884 93 L CB 0.275 42.415 42.059 0.134 0.000 1.065 93 L HN 0.581 nan 8.230 nan 0.000 0.457 94 G N 0.631 109.483 108.800 0.087 0.000 2.323 94 G HA2 -0.328 3.634 3.960 0.003 0.000 0.292 94 G HA3 -0.328 3.634 3.960 0.003 0.000 0.292 94 G C 0.742 175.672 174.900 0.051 0.000 1.040 94 G CA 0.496 45.632 45.100 0.060 0.000 0.942 94 G HN 0.356 nan 8.290 nan 0.000 0.506 95 M N -1.036 118.607 119.600 0.072 0.000 2.476 95 M HA 0.261 4.743 4.480 0.003 0.000 0.262 95 M C 1.347 177.600 176.300 -0.078 0.000 1.111 95 M CA 0.625 55.946 55.300 0.034 0.000 1.127 95 M CB 0.215 32.886 32.600 0.120 0.000 1.376 95 M HN 0.249 nan 8.290 nan 0.000 0.465 96 L N 1.860 123.018 121.223 -0.108 0.000 2.361 96 L HA 0.078 4.420 4.340 0.003 0.000 0.278 96 L C 0.462 177.269 176.870 -0.105 0.000 1.113 96 L CA -0.288 54.442 54.840 -0.183 0.000 0.849 96 L CB 0.232 42.178 42.059 -0.187 0.000 1.155 96 L HN 0.092 nan 8.230 nan 0.000 0.452 97 E N 4.862 124.996 120.200 -0.110 0.000 2.614 97 E HA -0.044 4.308 4.350 0.003 0.000 0.245 97 E C -0.010 176.559 176.600 -0.051 0.000 1.039 97 E CA 0.469 56.828 56.400 -0.067 0.000 0.948 97 E CB 0.528 30.189 29.700 -0.067 0.000 0.937 97 E HN 0.359 nan 8.360 nan 0.000 0.498 98 K N 0.000 120.381 120.400 -0.031 0.000 2.780 98 K HA 0.000 4.322 4.320 0.003 0.000 0.191 98 K CA 0.000 56.276 56.287 -0.017 0.000 0.838 98 K CB 0.000 32.494 32.500 -0.011 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543