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 1qbz_1_A DATA FIRST_RESID 28 DATA SEQUENCE QSRTLLAGIV QQQQQLLDVV KRQQELLRLT VWGTKNLQTR VTAIEKYLKD DATA SEQUENCE QAQLNAWGXX XXXXXXXXXX XXXXXXTPKW NNETWQEWER KVDFLEENIT DATA SEQUENCE ALLEEAQIQQ EKNMYELQKL 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 28 Q HA 0.000 nan 4.340 nan 0.000 0.214 28 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 28 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 28 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 29 S N 0.560 116.260 115.700 -0.000 0.000 2.603 29 S HA 0.194 4.664 4.470 0.001 0.000 0.229 29 S C 2.126 176.726 174.600 -0.000 0.000 0.972 29 S CA 1.362 59.561 58.200 -0.000 0.000 0.935 29 S CB -0.299 62.901 63.200 -0.000 0.000 0.769 29 S HN 1.214 nan 8.310 nan 0.000 0.536 30 R N 2.021 122.521 120.500 -0.000 0.000 2.113 30 R HA -0.131 4.209 4.340 0.001 0.000 0.244 30 R C 2.415 178.714 176.300 -0.001 0.000 1.142 30 R CA 2.544 58.644 56.100 -0.001 0.000 0.953 30 R CB -2.337 27.963 30.300 -0.001 0.000 0.860 30 R HN 0.598 nan 8.270 nan 0.000 0.438 31 T N 0.823 115.377 114.554 -0.000 0.000 2.777 31 T HA -0.088 4.262 4.350 0.001 0.000 0.266 31 T C 2.019 176.719 174.700 -0.000 0.000 1.040 31 T CA 1.343 63.443 62.100 -0.000 0.000 1.141 31 T CB -0.334 68.534 68.868 -0.000 0.000 0.868 31 T HN 0.329 nan 8.240 nan 0.000 0.444 32 L N 1.037 122.260 121.223 -0.000 0.000 2.083 32 L HA 0.034 4.375 4.340 0.001 0.000 0.209 32 L C 2.099 178.969 176.870 -0.000 0.000 1.083 32 L CA 1.566 56.406 54.840 -0.000 0.000 0.752 32 L CB -0.723 41.336 42.059 -0.000 0.000 0.899 32 L HN 0.247 nan 8.230 nan 0.000 0.433 33 L N -0.656 120.566 121.223 -0.000 0.000 2.083 33 L HA -0.185 4.155 4.340 0.001 0.000 0.209 33 L C 2.682 179.552 176.870 -0.001 0.000 1.083 33 L CA 1.120 55.960 54.840 -0.001 0.000 0.752 33 L CB -0.912 41.147 42.059 -0.001 0.000 0.899 33 L HN 0.414 nan 8.230 nan 0.000 0.433 34 A N 0.326 123.145 122.820 -0.001 0.000 1.877 34 A HA -0.141 4.179 4.320 0.001 0.000 0.216 34 A C 2.407 179.991 177.584 -0.001 0.000 1.186 34 A CA 1.764 53.800 52.037 -0.001 0.000 0.620 34 A CB -1.275 17.724 19.000 -0.001 0.000 0.822 34 A HN 0.437 nan 8.150 nan 0.000 0.443 35 G N -0.086 108.713 108.800 -0.001 0.000 2.422 35 G HA2 -0.188 3.772 3.960 0.001 0.000 0.218 35 G HA3 -0.188 3.772 3.960 0.001 0.000 0.218 35 G C 1.516 176.416 174.900 -0.001 0.000 1.146 35 G CA 1.125 46.225 45.100 -0.001 0.000 0.769 35 G HN 0.489 nan 8.290 nan 0.000 0.547 36 I N 0.319 120.888 120.570 -0.001 0.000 2.252 36 I HA -0.147 4.024 4.170 0.001 0.000 0.245 36 I C 2.743 178.860 176.117 -0.001 0.000 1.102 36 I CA 0.497 61.796 61.300 -0.001 0.000 1.385 36 I CB -0.230 37.769 38.000 -0.001 0.000 1.064 36 I HN 0.023 nan 8.210 nan 0.000 0.414 37 V N 0.613 120.526 119.914 -0.001 0.000 2.407 37 V HA -0.316 3.805 4.120 0.001 0.000 0.248 37 V C 2.466 178.559 176.094 -0.002 0.000 1.055 37 V CA 2.112 64.411 62.300 -0.002 0.000 1.049 37 V CB -0.741 31.081 31.823 -0.002 0.000 0.662 37 V HN 0.542 nan 8.190 nan 0.000 0.455 38 Q N -0.093 119.706 119.800 -0.001 0.000 2.119 38 Q HA -0.287 4.054 4.340 0.001 0.000 0.201 38 Q C 2.261 178.260 176.000 -0.001 0.000 0.972 38 Q CA 1.893 57.695 55.803 -0.001 0.000 0.847 38 Q CB -0.083 28.654 28.738 -0.001 0.000 0.903 38 Q HN 0.656 nan 8.270 nan 0.000 0.433 39 Q N 0.219 120.018 119.800 -0.001 0.000 2.230 39 Q HA -0.130 4.211 4.340 0.001 0.000 0.202 39 Q C 1.788 177.788 176.000 -0.001 0.000 0.963 39 Q CA 1.525 57.327 55.803 -0.001 0.000 0.866 39 Q CB 0.130 28.868 28.738 -0.000 0.000 0.931 39 Q HN 0.474 nan 8.270 nan 0.000 0.452 40 Q N -0.565 119.234 119.800 -0.001 0.000 2.079 40 Q HA -0.215 4.126 4.340 0.001 0.000 0.200 40 Q C 1.980 177.979 176.000 -0.002 0.000 0.974 40 Q CA 1.469 57.271 55.803 -0.002 0.000 0.840 40 Q CB -0.033 28.704 28.738 -0.002 0.000 0.898 40 Q HN 0.388 nan 8.270 nan 0.000 0.430 41 Q N 1.073 120.871 119.800 -0.003 0.000 2.124 41 Q HA -0.206 4.134 4.340 0.001 0.000 0.202 41 Q C 1.791 177.789 176.000 -0.003 0.000 0.977 41 Q CA 1.686 57.487 55.803 -0.003 0.000 0.850 41 Q CB 0.020 28.756 28.738 -0.003 0.000 0.901 41 Q HN 0.330 nan 8.270 nan 0.000 0.429 42 Q N -0.625 119.174 119.800 -0.002 0.000 2.084 42 Q HA -0.102 4.238 4.340 0.001 0.000 0.202 42 Q C 2.083 178.082 176.000 -0.001 0.000 0.978 42 Q CA 1.477 57.280 55.803 -0.001 0.000 0.844 42 Q CB -0.084 28.654 28.738 -0.001 0.000 0.898 42 Q HN 0.414 nan 8.270 nan 0.000 0.426 43 L N 0.029 121.251 121.223 -0.001 0.000 2.046 43 L HA -0.211 4.130 4.340 0.001 0.000 0.208 43 L C 2.333 179.202 176.870 -0.001 0.000 1.077 43 L CA 0.532 55.371 54.840 -0.001 0.000 0.747 43 L CB -0.430 41.628 42.059 -0.000 0.000 0.896 43 L HN 0.295 nan 8.230 nan 0.000 0.432 44 L N -0.044 121.177 121.223 -0.003 0.000 2.083 44 L HA -0.224 4.116 4.340 0.001 0.000 0.209 44 L C 1.984 178.851 176.870 -0.004 0.000 1.083 44 L CA 1.876 56.714 54.840 -0.004 0.000 0.752 44 L CB -0.681 41.375 42.059 -0.005 0.000 0.899 44 L HN 0.194 nan 8.230 nan 0.000 0.433 45 D N -0.980 119.418 120.400 -0.003 0.000 2.144 45 D HA -0.137 4.503 4.640 0.001 0.000 0.200 45 D C 2.357 178.656 176.300 -0.002 0.000 0.978 45 D CA 1.477 55.475 54.000 -0.003 0.000 0.833 45 D CB -0.228 40.571 40.800 -0.003 0.000 0.961 45 D HN 0.259 nan 8.370 nan 0.000 0.470 46 V N 1.273 121.187 119.914 -0.000 0.000 2.287 46 V HA -0.227 3.893 4.120 0.001 0.000 0.248 46 V C 2.762 178.857 176.094 0.002 0.000 1.053 46 V CA 1.840 64.141 62.300 0.001 0.000 1.027 46 V CB -0.731 31.094 31.823 0.003 0.000 0.646 46 V HN 0.191 nan 8.190 nan 0.000 0.447 47 V N -0.861 119.053 119.914 0.000 0.000 2.515 47 V HA -0.208 3.912 4.120 0.001 0.000 0.250 47 V C 2.346 178.438 176.094 -0.002 0.000 1.058 47 V CA 2.336 64.635 62.300 -0.000 0.000 1.064 47 V CB -0.856 30.966 31.823 -0.002 0.000 0.675 47 V HN 0.506 nan 8.190 nan 0.000 0.461 48 K N 0.281 120.678 120.400 -0.004 0.000 2.057 48 K HA -0.119 4.201 4.320 0.001 0.000 0.207 48 K C 2.399 178.997 176.600 -0.003 0.000 1.049 48 K CA 1.421 57.704 56.287 -0.006 0.000 0.931 48 K CB -0.215 32.280 32.500 -0.007 0.000 0.714 48 K HN 0.301 nan 8.250 nan 0.000 0.440 49 R N 0.726 121.226 120.500 -0.001 0.000 2.092 49 R HA -0.062 4.278 4.340 0.001 0.000 0.231 49 R C 2.306 178.610 176.300 0.007 0.000 1.119 49 R CA 1.522 57.623 56.100 0.002 0.000 0.970 49 R CB -0.582 29.720 30.300 0.002 0.000 0.864 49 R HN 0.503 nan 8.270 nan 0.000 0.440 50 Q N 0.099 119.903 119.800 0.008 0.000 2.167 50 Q HA -0.185 4.155 4.340 0.001 0.000 0.202 50 Q C 2.041 178.050 176.000 0.015 0.000 0.970 50 Q CA 1.260 57.071 55.803 0.013 0.000 0.855 50 Q CB -0.048 28.697 28.738 0.012 0.000 0.911 50 Q HN 0.160 nan 8.270 nan 0.000 0.438 51 Q N 1.287 121.091 119.800 0.008 0.000 2.119 51 Q HA -0.174 4.166 4.340 0.001 0.000 0.201 51 Q C 1.367 177.374 176.000 0.012 0.000 0.972 51 Q CA 1.606 57.413 55.803 0.007 0.000 0.847 51 Q CB 0.124 28.859 28.738 -0.004 0.000 0.903 51 Q HN 0.380 nan 8.270 nan 0.000 0.433 52 E N -0.490 119.716 120.200 0.009 0.000 2.110 52 E HA -0.181 4.169 4.350 0.001 0.000 0.193 52 E C 1.783 178.397 176.600 0.023 0.000 0.988 52 E CA 1.065 57.472 56.400 0.010 0.000 0.804 52 E CB -0.187 29.514 29.700 0.001 0.000 0.745 52 E HN 0.260 nan 8.360 nan 0.000 0.458 53 L N 0.844 122.083 121.223 0.027 0.000 2.056 53 L HA -0.118 4.222 4.340 0.001 0.000 0.207 53 L C 2.102 179.008 176.870 0.061 0.000 1.078 53 L CA 1.299 56.163 54.840 0.040 0.000 0.749 53 L CB -0.456 41.624 42.059 0.035 0.000 0.901 53 L HN 0.130 nan 8.230 nan 0.000 0.433 54 L N 0.284 121.539 121.223 0.053 0.000 2.083 54 L HA -0.181 4.159 4.340 0.001 0.000 0.209 54 L C 2.838 179.760 176.870 0.087 0.000 1.083 54 L CA 2.195 57.075 54.840 0.067 0.000 0.752 54 L CB -0.837 41.249 42.059 0.045 0.000 0.899 54 L HN 0.531 nan 8.230 nan 0.000 0.433 55 R N -0.941 119.603 120.500 0.073 0.000 2.096 55 R HA -0.143 4.197 4.340 0.001 0.000 0.235 55 R C 2.142 178.537 176.300 0.158 0.000 1.127 55 R CA 1.810 57.966 56.100 0.094 0.000 0.968 55 R CB -0.972 29.363 30.300 0.058 0.000 0.861 55 R HN 0.378 nan 8.270 nan 0.000 0.440 56 L N 0.996 122.299 121.223 0.134 0.000 2.093 56 L HA -0.090 4.250 4.340 0.001 0.000 0.208 56 L C 2.244 179.278 176.870 0.275 0.000 1.085 56 L CA 1.714 56.663 54.840 0.181 0.000 0.755 56 L CB -0.442 41.674 42.059 0.095 0.000 0.904 56 L HN 0.332 nan 8.230 nan 0.000 0.435 57 T N -1.067 113.608 114.554 0.202 0.000 2.857 57 T HA -0.116 4.234 4.350 0.001 0.000 0.266 57 T C 1.990 176.834 174.700 0.240 0.000 1.048 57 T CA 1.006 63.226 62.100 0.200 0.000 1.139 57 T CB -0.083 68.874 68.868 0.149 0.000 0.874 57 T HN 0.039 nan 8.240 nan 0.000 0.455 58 V N 0.253 120.318 119.914 0.252 0.000 2.358 58 V HA -0.146 3.974 4.120 0.001 0.000 0.246 58 V C 2.016 178.302 176.094 0.319 0.000 1.047 58 V CA 1.477 63.964 62.300 0.312 0.000 1.035 58 V CB -0.602 31.344 31.823 0.204 0.000 0.658 58 V HN 0.669 nan 8.190 nan 0.000 0.452 59 W N 1.420 122.806 121.300 0.142 0.000 2.335 59 W HA -0.143 4.517 4.660 0.000 0.000 0.311 59 W C 2.299 178.880 176.519 0.104 0.000 1.213 59 W CA 2.052 59.465 57.345 0.114 0.000 1.274 59 W CB -0.754 28.748 29.460 0.069 0.000 1.148 59 W HN 0.228 nan 8.180 nan 0.000 0.498 60 G N -0.613 108.266 108.800 0.131 0.000 2.422 60 G HA2 -0.252 3.709 3.960 0.001 0.000 0.218 60 G HA3 -0.252 3.709 3.960 0.001 0.000 0.218 60 G C 1.380 176.151 174.900 -0.215 0.000 1.146 60 G CA 1.599 46.613 45.100 -0.143 0.000 0.769 60 G HN 0.319 nan 8.290 nan 0.000 0.547 61 T N 0.870 115.402 114.554 -0.037 0.000 2.708 61 T HA -0.079 4.272 4.350 0.001 0.000 0.266 61 T C 2.336 176.913 174.700 -0.204 0.000 1.037 61 T CA 1.457 63.532 62.100 -0.041 0.000 1.146 61 T CB -0.146 68.829 68.868 0.179 0.000 0.865 61 T HN 0.325 nan 8.240 nan 0.000 0.435 62 K N 1.192 121.508 120.400 -0.140 0.000 2.026 62 K HA -0.089 4.232 4.320 0.001 0.000 0.208 62 K C 2.444 178.803 176.600 -0.400 0.000 1.048 62 K CA 1.139 57.299 56.287 -0.212 0.000 0.929 62 K CB -0.264 32.201 32.500 -0.057 0.000 0.713 62 K HN 0.283 nan 8.250 nan 0.000 0.439 63 N N 1.487 119.816 118.700 -0.618 0.000 2.069 63 N HA -0.173 4.567 4.740 0.001 0.000 0.191 63 N C 1.863 177.132 175.510 -0.401 0.000 1.031 63 N CA 1.198 53.883 53.050 -0.608 0.000 0.852 63 N CB -0.035 37.828 38.487 -1.039 0.000 1.018 63 N HN 0.120 nan 8.380 nan 0.000 0.423 64 L N 0.852 121.853 121.223 -0.370 0.000 2.046 64 L HA -0.201 4.140 4.340 0.001 0.000 0.208 64 L C 2.873 179.535 176.870 -0.347 0.000 1.077 64 L CA 1.453 56.121 54.840 -0.286 0.000 0.747 64 L CB -0.630 41.294 42.059 -0.225 0.000 0.896 64 L HN 0.305 nan 8.230 nan 0.000 0.432 65 Q N 0.025 119.528 119.800 -0.495 0.000 2.061 65 Q HA -0.206 4.134 4.340 0.001 0.000 0.204 65 Q C 1.918 177.616 176.000 -0.504 0.000 0.984 65 Q CA 2.708 58.084 55.803 -0.712 0.000 0.846 65 Q CB -0.607 27.380 28.738 -1.252 0.000 0.902 65 Q HN 0.312 nan 8.270 nan 0.000 0.421 66 T N 0.354 114.678 114.554 -0.383 0.000 2.746 66 T HA -0.102 4.249 4.350 0.001 0.000 0.267 66 T C 1.737 176.313 174.700 -0.207 0.000 1.039 66 T CA 1.592 63.537 62.100 -0.259 0.000 1.142 66 T CB -0.192 68.557 68.868 -0.199 0.000 0.866 66 T HN 0.360 nan 8.240 nan 0.000 0.444 67 R N 0.247 120.624 120.500 -0.204 0.000 2.092 67 R HA 0.004 4.345 4.340 0.001 0.000 0.231 67 R C 2.472 178.685 176.300 -0.145 0.000 1.119 67 R CA 0.797 56.804 56.100 -0.154 0.000 0.970 67 R CB -0.486 29.727 30.300 -0.144 0.000 0.864 67 R HN 0.231 nan 8.270 nan 0.000 0.440 68 V N 0.257 120.061 119.914 -0.184 0.000 2.379 68 V HA -0.205 3.915 4.120 0.001 0.000 0.245 68 V C 2.052 178.063 176.094 -0.138 0.000 1.044 68 V CA 2.014 64.222 62.300 -0.154 0.000 1.036 68 V CB -0.450 31.265 31.823 -0.181 0.000 0.664 68 V HN 0.377 nan 8.190 nan 0.000 0.453 69 T N 0.672 115.116 114.554 -0.183 0.000 2.665 69 T HA -0.240 4.110 4.350 0.001 0.000 0.268 69 T C 2.079 176.731 174.700 -0.081 0.000 1.035 69 T CA 1.838 63.853 62.100 -0.141 0.000 1.151 69 T CB -0.455 68.306 68.868 -0.178 0.000 0.862 69 T HN 0.581 nan 8.240 nan 0.000 0.438 70 A N 0.924 123.696 122.820 -0.080 0.000 1.908 70 A HA -0.060 4.260 4.320 0.001 0.000 0.218 70 A C 2.284 179.869 177.584 0.002 0.000 1.181 70 A CA 1.408 53.421 52.037 -0.041 0.000 0.627 70 A CB -0.790 18.174 19.000 -0.060 0.000 0.818 70 A HN 0.540 nan 8.150 nan 0.000 0.445 71 I N -0.523 120.035 120.570 -0.021 0.000 2.226 71 I HA -0.260 3.911 4.170 0.001 0.000 0.245 71 I C 2.494 178.651 176.117 0.066 0.000 1.100 71 I CA 1.641 62.956 61.300 0.024 0.000 1.374 71 I CB -0.415 37.576 38.000 -0.014 0.000 1.057 71 I HN 0.412 nan 8.210 nan 0.000 0.413 72 E N 0.650 120.859 120.200 0.014 0.000 2.077 72 E HA -0.273 4.077 4.350 0.001 0.000 0.193 72 E C 2.172 178.784 176.600 0.019 0.000 0.989 72 E CA 1.165 57.570 56.400 0.009 0.000 0.800 72 E CB -0.079 29.610 29.700 -0.019 0.000 0.746 72 E HN 0.333 nan 8.360 nan 0.000 0.452 73 K N 0.107 120.521 120.400 0.023 0.000 2.057 73 K HA -0.196 4.124 4.320 0.001 0.000 0.206 73 K C 2.171 178.797 176.600 0.045 0.000 1.050 73 K CA 1.148 57.448 56.287 0.022 0.000 0.935 73 K CB -0.154 32.358 32.500 0.020 0.000 0.715 73 K HN 0.129 nan 8.250 nan 0.000 0.439 74 Y N 1.541 121.821 120.300 -0.033 0.000 2.145 74 Y HA -0.201 4.349 4.550 0.000 0.000 0.286 74 Y C 1.753 177.640 175.900 -0.022 0.000 1.145 74 Y CA 1.530 59.613 58.100 -0.028 0.000 1.148 74 Y CB -0.221 38.221 38.460 -0.030 0.000 0.981 74 Y HN -0.012 nan 8.280 nan 0.000 0.507 75 L N 0.344 121.557 121.223 -0.016 0.000 2.083 75 L HA -0.227 4.114 4.340 0.001 0.000 0.209 75 L C 2.613 179.412 176.870 -0.118 0.000 1.083 75 L CA 1.864 56.651 54.840 -0.090 0.000 0.752 75 L CB -0.600 41.472 42.059 0.022 0.000 0.899 75 L HN 0.183 nan 8.230 nan 0.000 0.433 76 K N 0.239 120.593 120.400 -0.076 0.000 2.026 76 K HA -0.198 4.122 4.320 0.001 0.000 0.208 76 K C 1.689 178.232 176.600 -0.094 0.000 1.048 76 K CA 1.758 58.007 56.287 -0.063 0.000 0.929 76 K CB 0.008 32.487 32.500 -0.035 0.000 0.713 76 K HN 0.192 nan 8.250 nan 0.000 0.439 77 D N 0.522 120.845 120.400 -0.129 0.000 2.116 77 D HA -0.209 4.431 4.640 0.001 0.000 0.193 77 D C 2.001 178.187 176.300 -0.190 0.000 0.998 77 D CA 1.273 55.183 54.000 -0.149 0.000 0.836 77 D CB -0.283 40.415 40.800 -0.170 0.000 0.951 77 D HN 0.258 nan 8.370 nan 0.000 0.449 78 Q N 0.826 120.439 119.800 -0.312 0.000 2.084 78 Q HA -0.049 4.291 4.340 0.001 0.000 0.202 78 Q C 1.915 177.830 176.000 -0.142 0.000 0.978 78 Q CA 2.000 57.629 55.803 -0.289 0.000 0.844 78 Q CB -0.561 27.915 28.738 -0.436 0.000 0.898 78 Q HN 0.190 nan 8.270 nan 0.000 0.426 79 A N 0.302 123.055 122.820 -0.111 0.000 1.883 79 A HA -0.282 4.039 4.320 0.001 0.000 0.217 79 A C 2.067 179.641 177.584 -0.016 0.000 1.186 79 A CA 1.860 53.867 52.037 -0.050 0.000 0.624 79 A CB -0.725 18.253 19.000 -0.037 0.000 0.822 79 A HN 0.599 nan 8.150 nan 0.000 0.444 80 Q N -0.816 118.973 119.800 -0.018 0.000 2.084 80 Q HA -0.130 4.210 4.340 0.001 0.000 0.202 80 Q C 2.188 178.225 176.000 0.061 0.000 0.978 80 Q CA 1.432 57.252 55.803 0.028 0.000 0.844 80 Q CB -0.336 28.403 28.738 0.002 0.000 0.898 80 Q HN 0.746 nan 8.270 nan 0.000 0.426 81 L N 0.869 122.090 121.223 -0.004 0.000 2.017 81 L HA -0.215 4.126 4.340 0.001 0.000 0.208 81 L C 1.742 178.657 176.870 0.075 0.000 1.073 81 L CA 1.269 56.111 54.840 0.004 0.000 0.745 81 L CB -0.194 41.831 42.059 -0.056 0.000 0.894 81 L HN 0.218 nan 8.230 nan 0.000 0.432 82 N N 0.517 119.237 118.700 0.034 0.000 2.149 82 N HA -0.163 4.577 4.740 0.001 0.000 0.188 82 N C 1.735 177.286 175.510 0.069 0.000 1.019 82 N CA 1.561 54.636 53.050 0.041 0.000 0.857 82 N CB -0.414 38.078 38.487 0.009 0.000 0.997 82 N HN 0.506 nan 8.380 nan 0.000 0.426 83 A N 0.077 122.945 122.820 0.080 0.000 2.014 83 A HA -0.108 4.212 4.320 0.001 0.000 0.218 83 A C 2.000 179.652 177.584 0.113 0.000 1.163 83 A CA 0.533 52.615 52.037 0.074 0.000 0.652 83 A CB -0.817 18.221 19.000 0.063 0.000 0.808 83 A HN 0.513 nan 8.150 nan 0.000 0.449 84 W N 1.307 122.593 121.300 -0.023 0.000 2.388 84 W HA 0.009 4.669 4.660 0.000 0.000 0.294 84 W C 1.029 177.538 176.519 -0.016 0.000 1.212 84 W CA 1.223 58.557 57.345 -0.019 0.000 1.271 84 W CB -0.375 29.073 29.460 -0.020 0.000 1.126 84 W HN 0.294 nan 8.180 nan 0.000 0.535 105 P HA 0.120 nan 4.420 nan 0.000 0.216 105 P C 1.547 178.862 177.300 0.026 0.000 1.153 105 P CA 2.326 65.434 63.100 0.013 0.000 0.844 105 P CB -0.186 31.516 31.700 0.003 0.000 0.787 106 K N -0.229 120.186 120.400 0.026 0.000 2.000 106 K HA -0.247 4.074 4.320 0.001 0.000 0.218 106 K C 2.446 179.073 176.600 0.046 0.000 1.053 106 K CA 2.795 59.101 56.287 0.031 0.000 0.946 106 K CB -2.390 30.125 32.500 0.025 0.000 0.723 106 K HN 0.347 nan 8.250 nan 0.000 0.446 107 W N 2.117 123.443 121.300 0.044 0.000 2.317 107 W HA -0.282 4.378 4.660 0.001 0.000 0.318 107 W C 2.219 178.787 176.519 0.083 0.000 1.227 107 W CA 2.159 59.534 57.345 0.050 0.000 1.269 107 W CB -1.153 28.332 29.460 0.041 0.000 1.155 107 W HN 0.687 nan 8.180 nan 0.000 0.484 108 N N 0.568 119.329 118.700 0.101 0.000 2.069 108 N HA -0.257 4.483 4.740 0.001 0.000 0.191 108 N C 1.749 177.405 175.510 0.243 0.000 1.031 108 N CA 2.070 55.234 53.050 0.191 0.000 0.852 108 N CB -1.007 37.559 38.487 0.131 0.000 1.018 108 N HN 0.648 nan 8.380 nan 0.000 0.423 109 N N 0.439 119.219 118.700 0.134 0.000 2.120 109 N HA -0.147 4.593 4.740 0.001 0.000 0.188 109 N C 1.793 177.398 175.510 0.159 0.000 1.024 109 N CA 1.027 54.155 53.050 0.130 0.000 0.852 109 N CB 0.028 38.555 38.487 0.067 0.000 1.003 109 N HN 0.245 nan 8.380 nan 0.000 0.424 110 E N -0.487 119.782 120.200 0.116 0.000 2.107 110 E HA -0.102 4.249 4.350 0.001 0.000 0.191 110 E C 1.623 178.282 176.600 0.098 0.000 0.982 110 E CA 1.087 57.544 56.400 0.095 0.000 0.809 110 E CB -0.100 29.636 29.700 0.060 0.000 0.756 110 E HN 0.434 nan 8.360 nan 0.000 0.459 111 T N -0.299 114.308 114.554 0.088 0.000 2.746 111 T HA -0.170 4.180 4.350 0.001 0.000 0.267 111 T C 1.360 176.060 174.700 -0.001 0.000 1.039 111 T CA 1.314 63.421 62.100 0.011 0.000 1.142 111 T CB -0.403 68.436 68.868 -0.049 0.000 0.866 111 T HN 0.323 nan 8.240 nan 0.000 0.444 112 W N 1.513 122.842 121.300 0.048 0.000 2.467 112 W HA 0.072 4.733 4.660 0.001 0.000 0.275 112 W C 2.680 179.303 176.519 0.174 0.000 1.239 112 W CA 0.016 57.408 57.345 0.078 0.000 1.266 112 W CB -0.210 29.225 29.460 -0.042 0.000 1.112 112 W HN 0.165 nan 8.180 nan 0.000 0.576 113 Q N 0.502 120.480 119.800 0.297 0.000 2.084 113 Q HA -0.243 4.097 4.340 0.001 0.000 0.202 113 Q C 2.057 178.165 176.000 0.180 0.000 0.978 113 Q CA 1.875 57.809 55.803 0.217 0.000 0.844 113 Q CB -0.548 28.275 28.738 0.140 0.000 0.898 113 Q HN 0.518 nan 8.270 nan 0.000 0.426 114 E N -0.515 119.766 120.200 0.136 0.000 2.077 114 E HA -0.213 4.137 4.350 0.001 0.000 0.193 114 E C 1.795 178.457 176.600 0.104 0.000 0.989 114 E CA 1.215 57.664 56.400 0.082 0.000 0.800 114 E CB -0.343 29.381 29.700 0.040 0.000 0.746 114 E HN 0.411 nan 8.360 nan 0.000 0.452 115 W N 1.820 123.077 121.300 -0.071 0.000 2.358 115 W HA -0.211 4.449 4.660 0.000 0.000 0.303 115 W C 2.184 178.708 176.519 0.007 0.000 1.208 115 W CA 2.021 59.302 57.345 -0.106 0.000 1.274 115 W CB -0.166 29.113 29.460 -0.303 0.000 1.138 115 W HN 0.183 nan 8.180 nan 0.000 0.515 116 E N 0.486 120.892 120.200 0.343 0.000 2.077 116 E HA -0.238 4.112 4.350 0.001 0.000 0.193 116 E C 2.213 178.812 176.600 -0.002 0.000 0.989 116 E CA 1.871 58.375 56.400 0.173 0.000 0.800 116 E CB -0.377 29.525 29.700 0.337 0.000 0.746 116 E HN 0.240 nan 8.360 nan 0.000 0.452 117 R N 0.078 120.600 120.500 0.035 0.000 2.083 117 R HA -0.123 4.217 4.340 0.001 0.000 0.237 117 R C 2.380 178.675 176.300 -0.009 0.000 1.137 117 R CA 2.023 58.133 56.100 0.018 0.000 0.951 117 R CB -0.102 30.207 30.300 0.016 0.000 0.851 117 R HN 0.107 nan 8.270 nan 0.000 0.434 118 K N -0.319 120.036 120.400 -0.075 0.000 2.002 118 K HA -0.129 4.191 4.320 0.001 0.000 0.209 118 K C 2.041 178.573 176.600 -0.114 0.000 1.048 118 K CA 1.574 57.804 56.287 -0.095 0.000 0.930 118 K CB -0.270 32.137 32.500 -0.154 0.000 0.714 118 K HN -0.001 nan 8.250 nan 0.000 0.438 119 V N 2.190 121.908 119.914 -0.328 0.000 2.343 119 V HA -0.263 3.858 4.120 0.001 0.000 0.247 119 V C 1.596 177.589 176.094 -0.170 0.000 1.051 119 V CA 1.978 64.045 62.300 -0.388 0.000 1.036 119 V CB -0.427 30.897 31.823 -0.831 0.000 0.654 119 V HN 0.308 nan 8.190 nan 0.000 0.451 120 D N -0.775 119.560 120.400 -0.109 0.000 2.117 120 D HA -0.167 4.473 4.640 0.001 0.000 0.198 120 D C 1.844 178.152 176.300 0.015 0.000 0.982 120 D CA 1.190 55.174 54.000 -0.027 0.000 0.828 120 D CB -0.325 40.480 40.800 0.010 0.000 0.967 120 D HN 0.466 nan 8.370 nan 0.000 0.464 121 F N 1.250 121.152 119.950 -0.080 0.000 2.095 121 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 121 F C 2.091 177.855 175.800 -0.060 0.000 1.104 121 F CA 1.226 59.190 58.000 -0.059 0.000 1.232 121 F CB -0.299 38.666 39.000 -0.059 0.000 0.987 121 F HN -0.116 nan 8.300 nan 0.000 0.475 122 L N 0.088 121.330 121.223 0.032 0.000 2.083 122 L HA -0.197 4.143 4.340 0.001 0.000 0.209 122 L C 2.431 179.223 176.870 -0.131 0.000 1.083 122 L CA 1.566 56.370 54.840 -0.060 0.000 0.752 122 L CB -0.749 41.315 42.059 0.008 0.000 0.899 122 L HN 0.194 nan 8.230 nan 0.000 0.433 123 E N -0.098 120.040 120.200 -0.104 0.000 2.058 123 E HA -0.305 4.045 4.350 0.001 0.000 0.194 123 E C 2.059 178.588 176.600 -0.118 0.000 0.997 123 E CA 1.580 57.928 56.400 -0.087 0.000 0.801 123 E CB -0.052 29.614 29.700 -0.056 0.000 0.746 123 E HN 0.459 nan 8.360 nan 0.000 0.450 124 E N 0.923 121.027 120.200 -0.160 0.000 2.077 124 E HA -0.242 4.108 4.350 0.001 0.000 0.193 124 E C 1.936 178.401 176.600 -0.226 0.000 0.989 124 E CA 1.498 57.792 56.400 -0.177 0.000 0.800 124 E CB -0.020 29.566 29.700 -0.191 0.000 0.746 124 E HN 0.059 nan 8.360 nan 0.000 0.452 125 N N -0.020 118.465 118.700 -0.358 0.000 2.142 125 N HA -0.119 4.621 4.740 0.001 0.000 0.186 125 N C 1.676 177.076 175.510 -0.184 0.000 1.023 125 N CA 1.419 54.259 53.050 -0.350 0.000 0.852 125 N CB -0.076 38.090 38.487 -0.536 0.000 0.998 125 N HN 0.214 nan 8.380 nan 0.000 0.424 126 I N -0.426 120.056 120.570 -0.147 0.000 2.315 126 I HA -0.192 3.978 4.170 0.001 0.000 0.248 126 I C 1.856 177.930 176.117 -0.071 0.000 1.117 126 I CA 0.923 62.172 61.300 -0.085 0.000 1.404 126 I CB -0.424 37.539 38.000 -0.061 0.000 1.071 126 I HN 0.174 nan 8.210 nan 0.000 0.419 127 T N 0.762 115.269 114.554 -0.077 0.000 2.746 127 T HA -0.181 4.169 4.350 0.001 0.000 0.267 127 T C 2.073 176.739 174.700 -0.057 0.000 1.039 127 T CA 1.566 63.631 62.100 -0.059 0.000 1.142 127 T CB -0.277 68.556 68.868 -0.059 0.000 0.866 127 T HN 0.482 nan 8.240 nan 0.000 0.444 128 A N 1.125 123.901 122.820 -0.074 0.000 1.898 128 A HA 0.049 4.370 4.320 0.001 0.000 0.216 128 A C 2.295 179.848 177.584 -0.051 0.000 1.181 128 A CA 1.089 53.088 52.037 -0.063 0.000 0.620 128 A CB -0.804 18.149 19.000 -0.077 0.000 0.819 128 A HN 0.478 nan 8.150 nan 0.000 0.442 129 L N -0.685 120.505 121.223 -0.056 0.000 2.083 129 L HA -0.187 4.153 4.340 0.001 0.000 0.209 129 L C 2.520 179.372 176.870 -0.030 0.000 1.083 129 L CA 0.979 55.795 54.840 -0.040 0.000 0.752 129 L CB -0.539 41.496 42.059 -0.040 0.000 0.899 129 L HN 0.376 nan 8.230 nan 0.000 0.433 130 L N -0.570 120.634 121.223 -0.032 0.000 2.056 130 L HA -0.193 4.147 4.340 0.001 0.000 0.207 130 L C 2.482 179.339 176.870 -0.021 0.000 1.078 130 L CA 1.235 56.061 54.840 -0.024 0.000 0.749 130 L CB -0.373 41.672 42.059 -0.024 0.000 0.901 130 L HN 0.256 nan 8.230 nan 0.000 0.433 131 E N -0.140 120.046 120.200 -0.025 0.000 2.106 131 E HA -0.238 4.112 4.350 0.001 0.000 0.192 131 E C 2.078 178.667 176.600 -0.018 0.000 0.984 131 E CA 0.987 57.375 56.400 -0.021 0.000 0.806 131 E CB 0.023 29.709 29.700 -0.023 0.000 0.750 131 E HN 0.421 nan 8.360 nan 0.000 0.458 132 E N 0.281 120.469 120.200 -0.020 0.000 2.110 132 E HA -0.197 4.153 4.350 0.001 0.000 0.193 132 E C 2.008 178.600 176.600 -0.013 0.000 0.988 132 E CA 0.908 57.298 56.400 -0.016 0.000 0.804 132 E CB -0.051 29.639 29.700 -0.017 0.000 0.745 132 E HN 0.252 nan 8.360 nan 0.000 0.458 133 A N 0.601 123.413 122.820 -0.014 0.000 1.933 133 A HA -0.245 4.075 4.320 0.001 0.000 0.218 133 A C 2.077 179.655 177.584 -0.010 0.000 1.175 133 A CA 1.584 53.614 52.037 -0.011 0.000 0.628 133 A CB -0.394 18.600 19.000 -0.011 0.000 0.814 133 A HN 0.148 nan 8.150 nan 0.000 0.444 134 Q N -0.010 119.784 119.800 -0.011 0.000 2.083 134 Q HA 0.005 4.345 4.340 0.001 0.000 0.198 134 Q C 1.712 177.707 176.000 -0.009 0.000 0.969 134 Q CA 1.579 57.376 55.803 -0.009 0.000 0.838 134 Q CB -0.445 28.287 28.738 -0.011 0.000 0.900 134 Q HN 0.670 nan 8.270 nan 0.000 0.436 135 I N 0.103 120.668 120.570 -0.009 0.000 2.226 135 I HA -0.262 3.909 4.170 0.001 0.000 0.245 135 I C 2.235 178.347 176.117 -0.007 0.000 1.100 135 I CA 1.280 62.575 61.300 -0.008 0.000 1.374 135 I CB -0.111 37.884 38.000 -0.009 0.000 1.057 135 I HN 0.286 nan 8.210 nan 0.000 0.413 136 Q N 0.611 120.407 119.800 -0.007 0.000 2.230 136 Q HA -0.256 4.085 4.340 0.001 0.000 0.202 136 Q C 1.999 177.996 176.000 -0.005 0.000 0.963 136 Q CA 1.475 57.274 55.803 -0.006 0.000 0.866 136 Q CB -0.134 28.601 28.738 -0.006 0.000 0.931 136 Q HN 0.362 nan 8.270 nan 0.000 0.452 137 Q N 0.622 120.418 119.800 -0.005 0.000 2.084 137 Q HA -0.187 4.153 4.340 0.001 0.000 0.202 137 Q C 1.544 177.541 176.000 -0.004 0.000 0.978 137 Q CA 2.265 58.065 55.803 -0.005 0.000 0.844 137 Q CB -0.093 28.641 28.738 -0.005 0.000 0.898 137 Q HN 0.589 nan 8.270 nan 0.000 0.426 138 E N -0.137 120.061 120.200 -0.005 0.000 2.077 138 E HA -0.159 4.191 4.350 0.001 0.000 0.193 138 E C 2.011 178.609 176.600 -0.004 0.000 0.989 138 E CA 1.193 57.590 56.400 -0.005 0.000 0.800 138 E CB -0.048 29.648 29.700 -0.005 0.000 0.746 138 E HN 0.282 nan 8.360 nan 0.000 0.452 139 K N 0.539 120.937 120.400 -0.004 0.000 2.057 139 K HA -0.114 4.206 4.320 0.001 0.000 0.207 139 K C 1.886 178.484 176.600 -0.003 0.000 1.049 139 K CA 1.162 57.447 56.287 -0.004 0.000 0.931 139 K CB -0.067 32.431 32.500 -0.004 0.000 0.714 139 K HN 0.048 nan 8.250 nan 0.000 0.440 140 N N 0.870 119.568 118.700 -0.003 0.000 2.166 140 N HA -0.110 4.630 4.740 0.001 0.000 0.186 140 N C 1.738 177.247 175.510 -0.002 0.000 1.019 140 N CA 1.286 54.335 53.050 -0.003 0.000 0.856 140 N CB -0.152 38.334 38.487 -0.003 0.000 0.993 140 N HN 0.202 nan 8.380 nan 0.000 0.426 141 M N -0.273 119.325 119.600 -0.003 0.000 2.149 141 M HA -0.201 4.279 4.480 0.001 0.000 0.261 141 M C 2.653 178.951 176.300 -0.002 0.000 1.064 141 M CA 1.999 57.297 55.300 -0.003 0.000 1.102 141 M CB -0.855 31.743 32.600 -0.003 0.000 1.369 141 M HN 0.376 nan 8.290 nan 0.000 0.408 142 Y N 0.254 120.553 120.300 -0.003 0.000 2.242 142 Y HA -0.179 4.372 4.550 0.001 0.000 0.291 142 Y C 2.184 178.083 175.900 -0.002 0.000 1.137 142 Y CA 2.070 60.168 58.100 -0.002 0.000 1.181 142 Y CB -0.919 37.539 38.460 -0.002 0.000 0.989 142 Y HN 0.261 nan 8.280 nan 0.000 0.527 143 E N 0.167 120.366 120.200 -0.002 0.000 2.150 143 E HA -0.129 4.221 4.350 0.001 0.000 0.193 143 E C 2.001 178.600 176.600 -0.002 0.000 0.985 143 E CA 1.181 57.580 56.400 -0.002 0.000 0.814 143 E CB -0.584 29.115 29.700 -0.002 0.000 0.752 143 E HN 0.605 nan 8.360 nan 0.000 0.466 144 L N 0.348 121.570 121.223 -0.002 0.000 2.141 144 L HA -0.130 4.211 4.340 0.001 0.000 0.209 144 L C 2.034 178.904 176.870 -0.001 0.000 1.094 144 L CA 1.588 56.427 54.840 -0.001 0.000 0.763 144 L CB -0.425 41.633 42.059 -0.002 0.000 0.908 144 L HN 0.066 nan 8.230 nan 0.000 0.437 145 Q N 0.147 119.946 119.800 -0.002 0.000 2.084 145 Q HA -0.213 4.127 4.340 0.001 0.000 0.202 145 Q C 2.206 178.205 176.000 -0.001 0.000 0.978 145 Q CA 1.892 57.694 55.803 -0.002 0.000 0.844 145 Q CB -0.136 28.601 28.738 -0.002 0.000 0.898 145 Q HN 0.493 nan 8.270 nan 0.000 0.426 146 K N -0.635 119.764 120.400 -0.001 0.000 2.209 146 K HA -0.047 4.273 4.320 0.001 0.000 0.204 146 K C 0.455 177.055 176.600 -0.001 0.000 1.048 146 K CA 0.336 56.622 56.287 -0.001 0.000 0.940 146 K CB -0.026 32.473 32.500 -0.001 0.000 0.729 146 K HN 0.168 nan 8.250 nan 0.000 0.451 147 L N 0.000 121.222 121.223 -0.001 0.000 2.949 147 L HA 0.000 4.340 4.340 0.001 0.000 0.249 147 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 147 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502