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 3h1k_1_F DATA FIRST_RESID 10 DATA SEQUENCE GRLMDRIRKW YYNAAGFNKY GLMRDDTLYE DDDVKEALKR LPEDLYNERM DATA SEQUENCE FRIKRALDLS LKHRILPKEQ WVKYEEDKPY LEPYLKEVIR ERLEREAWNK DATA SEQUENCE 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.911 174.900 0.019 0.000 0.946 10 G CA 0.000 45.108 45.100 0.014 0.000 0.502 11 R N 0.280 120.791 120.500 0.019 0.000 2.346 11 R HA 0.077 4.417 4.340 0.000 0.000 0.208 11 R C 2.205 178.518 176.300 0.021 0.000 1.052 11 R CA -0.193 55.922 56.100 0.025 0.000 1.116 11 R CB 0.027 30.341 30.300 0.024 0.000 1.003 11 R HN 0.471 nan 8.270 nan 0.000 0.482 12 L N 0.589 121.822 121.223 0.016 0.000 1.971 12 L HA -0.281 4.059 4.340 0.000 0.000 0.215 12 L C 2.089 178.974 176.870 0.026 0.000 1.072 12 L CA 1.921 56.768 54.840 0.010 0.000 0.758 12 L CB -0.260 41.803 42.059 0.007 0.000 0.889 12 L HN 0.157 nan 8.230 nan 0.000 0.433 13 M N -0.491 119.132 119.600 0.038 0.000 2.255 13 M HA -0.307 4.173 4.480 0.000 0.000 0.260 13 M C 2.254 178.596 176.300 0.070 0.000 1.069 13 M CA 2.315 57.650 55.300 0.058 0.000 1.089 13 M CB -1.797 30.840 32.600 0.061 0.000 1.269 13 M HN 0.522 nan 8.290 nan 0.000 0.434 14 D N -0.072 120.371 120.400 0.072 0.000 2.133 14 D HA -0.229 4.411 4.640 0.000 0.000 0.192 14 D C 2.047 178.357 176.300 0.017 0.000 1.001 14 D CA 1.630 55.678 54.000 0.079 0.000 0.844 14 D CB -0.082 40.776 40.800 0.096 0.000 0.944 14 D HN 0.352 nan 8.370 nan 0.000 0.447 15 R N -0.145 120.367 120.500 0.020 0.000 2.096 15 R HA -0.156 4.184 4.340 0.000 0.000 0.240 15 R C 2.700 179.030 176.300 0.049 0.000 1.139 15 R CA 1.355 57.459 56.100 0.007 0.000 0.952 15 R CB -0.311 29.986 30.300 -0.005 0.000 0.854 15 R HN 0.380 nan 8.270 nan 0.000 0.436 16 I N 0.235 120.858 120.570 0.088 0.000 2.090 16 I HA -0.295 3.875 4.170 0.000 0.000 0.236 16 I C 2.532 178.804 176.117 0.257 0.000 1.064 16 I CA 1.350 62.785 61.300 0.225 0.000 1.324 16 I CB -0.404 37.713 38.000 0.195 0.000 1.044 16 I HN 0.140 nan 8.210 nan 0.000 0.399 17 R N 0.777 121.359 120.500 0.138 0.000 2.140 17 R HA -0.280 4.060 4.340 0.000 0.000 0.250 17 R C 2.328 178.558 176.300 -0.116 0.000 1.150 17 R CA 1.891 58.062 56.100 0.118 0.000 0.966 17 R CB -0.514 29.889 30.300 0.171 0.000 0.869 17 R HN 0.380 nan 8.270 nan 0.000 0.445 18 K N -0.030 120.084 120.400 -0.477 0.000 2.057 18 K HA -0.197 4.123 4.320 0.000 0.000 0.206 18 K C 1.905 178.423 176.600 -0.136 0.000 1.050 18 K CA 1.331 57.119 56.287 -0.831 0.000 0.935 18 K CB -0.231 31.860 32.500 -0.681 0.000 0.715 18 K HN 0.162 nan 8.250 nan 0.000 0.439 19 W N 0.964 122.187 121.300 -0.129 0.000 2.309 19 W HA -0.326 4.334 4.660 -0.000 0.000 0.326 19 W C 1.882 178.410 176.519 0.015 0.000 1.222 19 W CA 2.029 59.357 57.345 -0.028 0.000 1.237 19 W CB -1.316 28.149 29.460 0.008 0.000 1.180 19 W HN 0.197 nan 8.180 nan 0.000 0.456 20 Y N 0.226 120.345 120.300 -0.301 0.000 2.133 20 Y HA -0.440 4.110 4.550 0.000 0.000 0.279 20 Y C 2.575 178.294 175.900 -0.302 0.000 1.209 20 Y CA 2.808 60.577 58.100 -0.553 0.000 1.152 20 Y CB -1.642 36.682 38.460 -0.226 0.000 0.961 20 Y HN 0.311 nan 8.280 nan 0.000 0.512 21 Y N 1.052 121.215 120.300 -0.228 0.000 2.151 21 Y HA -0.334 4.216 4.550 0.000 0.000 0.284 21 Y C 2.213 177.860 175.900 -0.422 0.000 1.166 21 Y CA 2.349 60.320 58.100 -0.216 0.000 1.163 21 Y CB -0.553 37.913 38.460 0.010 0.000 0.974 21 Y HN 0.222 nan 8.280 nan 0.000 0.511 22 N N 0.030 118.658 118.700 -0.120 0.000 2.416 22 N HA -0.046 4.694 4.740 0.000 0.000 0.177 22 N C 1.849 177.130 175.510 -0.380 0.000 1.036 22 N CA 0.850 53.799 53.050 -0.169 0.000 0.901 22 N CB -0.201 38.295 38.487 0.015 0.000 0.976 22 N HN 0.499 nan 8.380 nan 0.000 0.444 23 A N 1.507 123.982 122.820 -0.575 0.000 1.855 23 A HA 0.041 4.361 4.320 0.000 0.000 0.215 23 A C 2.405 179.620 177.584 -0.615 0.000 1.191 23 A CA 1.740 53.375 52.037 -0.670 0.000 0.613 23 A CB -0.765 17.587 19.000 -1.080 0.000 0.829 23 A HN 0.273 nan 8.150 nan 0.000 0.442 24 A N -1.180 121.160 122.820 -0.800 0.000 1.933 24 A HA 0.304 4.624 4.320 0.000 0.000 0.218 24 A C 2.012 179.333 177.584 -0.438 0.000 1.175 24 A CA 1.591 53.286 52.037 -0.571 0.000 0.628 24 A CB -1.434 17.260 19.000 -0.510 0.000 0.814 24 A HN 2.056 nan 8.150 nan 0.000 0.444 25 G N -0.744 107.658 108.800 -0.663 0.000 2.372 25 G HA2 -0.280 3.680 3.960 0.000 0.000 0.297 25 G HA3 -0.280 3.680 3.960 0.000 0.000 0.297 25 G C 0.227 174.852 174.900 -0.459 0.000 1.005 25 G CA 0.532 45.253 45.100 -0.632 0.000 1.173 25 G HN 1.178 nan 8.290 nan 0.000 0.511 26 F N -0.987 118.780 119.950 -0.305 0.000 2.776 26 F HA 0.144 4.671 4.527 0.000 0.000 0.300 26 F C 1.767 177.506 175.800 -0.102 0.000 1.116 26 F CA -0.031 57.893 58.000 -0.127 0.000 1.375 26 F CB -0.494 38.400 39.000 -0.178 0.000 1.109 26 F HN 0.250 nan 8.300 nan 0.000 0.585 27 N N 2.373 120.814 118.700 -0.431 0.000 2.142 27 N HA -0.191 4.549 4.740 0.000 0.000 0.186 27 N C 1.340 176.691 175.510 -0.265 0.000 1.023 27 N CA 1.153 54.094 53.050 -0.181 0.000 0.852 27 N CB -0.601 37.805 38.487 -0.136 0.000 0.998 27 N HN 0.393 nan 8.380 nan 0.000 0.424 28 K N 0.304 120.297 120.400 -0.678 0.000 2.189 28 K HA -0.175 4.145 4.320 0.000 0.000 0.207 28 K C 1.367 177.577 176.600 -0.650 0.000 1.046 28 K CA 1.457 57.015 56.287 -1.215 0.000 0.928 28 K CB -0.325 31.368 32.500 -1.345 0.000 0.720 28 K HN 0.359 nan 8.250 nan 0.000 0.458 29 Y N -0.453 119.700 120.300 -0.244 0.000 2.523 29 Y HA 0.083 4.633 4.550 0.000 0.000 0.279 29 Y C 1.507 177.377 175.900 -0.050 0.000 1.139 29 Y CA 0.535 58.566 58.100 -0.114 0.000 1.296 29 Y CB 0.713 39.118 38.460 -0.091 0.000 1.045 29 Y HN 0.265 nan 8.280 nan 0.000 0.538 30 G N 0.472 109.331 108.800 0.098 0.000 2.132 30 G HA2 -0.246 3.714 3.960 0.000 0.000 0.228 30 G HA3 -0.246 3.714 3.960 0.000 0.000 0.228 30 G C -0.070 174.900 174.900 0.117 0.000 1.000 30 G CA -0.071 45.095 45.100 0.110 0.000 0.693 30 G HN 0.216 nan 8.290 nan 0.000 0.515 31 L N -0.064 121.262 121.223 0.171 0.000 2.454 31 L HA 0.748 5.088 4.340 0.000 0.000 0.256 31 L C 0.978 177.975 176.870 0.212 0.000 1.136 31 L CA -0.928 54.001 54.840 0.148 0.000 0.804 31 L CB 0.743 42.881 42.059 0.132 0.000 1.181 31 L HN 0.052 nan 8.230 nan 0.000 0.469 32 M N 0.251 119.880 119.600 0.047 0.000 2.598 32 M HA 0.329 4.809 4.480 0.000 0.000 0.317 32 M C 0.778 176.983 176.300 -0.159 0.000 1.179 32 M CA -0.477 54.831 55.300 0.014 0.000 0.936 32 M CB 1.700 34.138 32.600 -0.269 0.000 1.713 32 M HN 0.556 nan 8.290 nan 0.000 0.460 33 R N 1.206 121.679 120.500 -0.045 0.000 2.143 33 R HA -0.228 4.112 4.340 0.000 0.000 0.239 33 R C 0.553 176.650 176.300 -0.339 0.000 1.126 33 R CA 2.817 58.702 56.100 -0.358 0.000 0.927 33 R CB -0.098 30.239 30.300 0.062 0.000 0.860 33 R HN 0.698 nan 8.270 nan 0.000 0.433 34 D N 0.280 120.584 120.400 -0.159 0.000 2.403 34 D HA -0.099 4.541 4.640 0.000 0.000 0.227 34 D C 1.013 177.337 176.300 0.040 0.000 0.995 34 D CA 0.883 54.873 54.000 -0.017 0.000 0.928 34 D CB -0.110 40.785 40.800 0.158 0.000 0.887 34 D HN 0.334 nan 8.370 nan 0.000 0.529 35 D N -0.490 119.859 120.400 -0.085 0.000 2.120 35 D HA -0.104 4.536 4.640 0.000 0.000 0.202 35 D C 2.270 178.520 176.300 -0.083 0.000 0.972 35 D CA 1.474 55.468 54.000 -0.011 0.000 0.837 35 D CB -0.649 40.120 40.800 -0.052 0.000 0.989 35 D HN 0.297 nan 8.370 nan 0.000 0.469 36 T N -0.518 113.904 114.554 -0.220 0.000 2.996 36 T HA -0.092 4.258 4.350 0.000 0.000 0.271 36 T C 1.205 175.835 174.700 -0.115 0.000 1.126 36 T CA 0.055 62.020 62.100 -0.225 0.000 1.103 36 T CB -0.597 68.019 68.868 -0.420 0.000 0.870 36 T HN 0.026 nan 8.240 nan 0.000 0.528 37 L N 2.325 123.504 121.223 -0.072 0.000 2.540 37 L HA 0.115 4.455 4.340 0.000 0.000 0.276 37 L C 0.541 177.442 176.870 0.052 0.000 1.212 37 L CA -0.671 54.168 54.840 -0.002 0.000 0.893 37 L CB 0.078 42.142 42.059 0.009 0.000 1.138 37 L HN 0.390 nan 8.230 nan 0.000 0.491 38 Y N 4.110 124.383 120.300 -0.044 0.000 2.526 38 Y HA -0.011 4.539 4.550 0.000 0.000 0.330 38 Y C 0.427 176.316 175.900 -0.020 0.000 1.156 38 Y CA -0.744 57.335 58.100 -0.035 0.000 1.419 38 Y CB 0.322 38.764 38.460 -0.031 0.000 1.250 38 Y HN 0.510 nan 8.280 nan 0.000 0.540 39 E N 5.906 125.858 120.200 -0.413 0.000 1.842 39 E HA 0.014 4.364 4.350 0.000 0.000 0.278 39 E C -0.344 175.801 176.600 -0.758 0.000 1.171 39 E CA -0.300 55.824 56.400 -0.460 0.000 1.127 39 E CB -0.405 29.171 29.700 -0.206 0.000 1.100 39 E HN 0.612 nan 8.360 nan 0.000 0.456 40 D N 0.670 120.614 120.400 -0.759 0.000 2.433 40 D HA -0.032 4.608 4.640 0.000 0.000 0.255 40 D C 0.368 176.518 176.300 -0.250 0.000 1.226 40 D CA -0.402 53.284 54.000 -0.523 0.000 1.015 40 D CB 0.732 41.361 40.800 -0.285 0.000 1.091 40 D HN -0.036 nan 8.370 nan 0.000 0.527 41 D N -0.497 119.816 120.400 -0.144 0.000 2.133 41 D HA -0.183 4.457 4.640 0.000 0.000 0.192 41 D C 1.231 177.485 176.300 -0.077 0.000 1.001 41 D CA 1.755 55.701 54.000 -0.089 0.000 0.844 41 D CB 0.056 40.825 40.800 -0.052 0.000 0.944 41 D HN 0.381 nan 8.370 nan 0.000 0.447 42 D N -0.089 120.271 120.400 -0.067 0.000 2.095 42 D HA -0.129 4.511 4.640 0.000 0.000 0.192 42 D C 2.404 178.674 176.300 -0.050 0.000 0.990 42 D CA 0.732 54.706 54.000 -0.044 0.000 0.836 42 D CB -0.790 39.994 40.800 -0.028 0.000 0.979 42 D HN 0.025 nan 8.370 nan 0.000 0.447 43 V N 1.759 121.632 119.914 -0.067 0.000 2.277 43 V HA -0.299 3.821 4.120 0.000 0.000 0.253 43 V C 2.435 178.488 176.094 -0.067 0.000 1.067 43 V CA 1.788 64.050 62.300 -0.063 0.000 1.047 43 V CB -0.448 31.317 31.823 -0.097 0.000 0.649 43 V HN 0.215 nan 8.190 nan 0.000 0.447 44 K N -0.389 119.955 120.400 -0.093 0.000 2.089 44 K HA -0.282 4.038 4.320 0.000 0.000 0.210 44 K C 2.124 178.687 176.600 -0.061 0.000 1.048 44 K CA 2.129 58.369 56.287 -0.080 0.000 0.926 44 K CB -0.312 32.136 32.500 -0.087 0.000 0.714 44 K HN 0.605 nan 8.250 nan 0.000 0.448 45 E N 0.721 120.890 120.200 -0.052 0.000 2.015 45 E HA -0.094 4.256 4.350 0.000 0.000 0.191 45 E C 1.872 178.458 176.600 -0.024 0.000 0.991 45 E CA 1.578 57.953 56.400 -0.041 0.000 0.802 45 E CB -0.366 29.314 29.700 -0.034 0.000 0.759 45 E HN 0.195 nan 8.360 nan 0.000 0.447 46 A N 1.214 124.033 122.820 -0.000 0.000 1.881 46 A HA -0.259 4.061 4.320 0.000 0.000 0.219 46 A C 2.413 180.013 177.584 0.028 0.000 1.215 46 A CA 2.223 54.293 52.037 0.055 0.000 0.648 46 A CB -1.307 17.732 19.000 0.064 0.000 0.832 46 A HN 0.393 nan 8.150 nan 0.000 0.455 47 L N -0.963 120.237 121.223 -0.038 0.000 2.089 47 L HA -0.304 4.036 4.340 0.000 0.000 0.213 47 L C 2.554 179.341 176.870 -0.139 0.000 1.079 47 L CA 2.175 56.970 54.840 -0.074 0.000 0.758 47 L CB -0.607 41.434 42.059 -0.029 0.000 0.891 47 L HN 0.427 nan 8.230 nan 0.000 0.433 48 K N -0.186 120.136 120.400 -0.130 0.000 2.211 48 K HA -0.124 4.197 4.320 0.000 0.000 0.203 48 K C 2.182 178.708 176.600 -0.123 0.000 1.050 48 K CA 1.021 57.199 56.287 -0.181 0.000 0.945 48 K CB -0.088 32.337 32.500 -0.124 0.000 0.732 48 K HN 0.338 nan 8.250 nan 0.000 0.451 49 R N 0.610 121.101 120.500 -0.016 0.000 2.193 49 R HA 0.090 4.430 4.340 0.000 0.000 0.213 49 R C 0.536 176.952 176.300 0.193 0.000 1.055 49 R CA 0.081 56.226 56.100 0.076 0.000 0.995 49 R CB -0.158 30.212 30.300 0.117 0.000 0.893 49 R HN 0.109 nan 8.270 nan 0.000 0.459 50 L N 3.327 124.607 121.223 0.094 0.000 2.578 50 L HA 0.003 4.343 4.340 0.000 0.000 0.279 50 L C -2.003 174.892 176.870 0.043 0.000 1.227 50 L CA -1.244 53.588 54.840 -0.013 0.000 0.900 50 L CB -0.007 41.954 42.059 -0.163 0.000 1.144 50 L HN -0.184 nan 8.230 nan 0.000 0.496 51 P HA -0.003 nan 4.420 nan 0.000 0.267 51 P C 0.452 177.794 177.300 0.071 0.000 1.205 51 P CA -0.045 63.101 63.100 0.077 0.000 0.765 51 P CB 0.758 32.511 31.700 0.090 0.000 0.828 52 E N 4.018 124.258 120.200 0.067 0.000 2.340 52 E HA -0.382 3.968 4.350 0.000 0.000 0.246 52 E C 1.162 177.835 176.600 0.122 0.000 1.077 52 E CA 2.885 59.346 56.400 0.101 0.000 1.060 52 E CB -0.738 29.002 29.700 0.067 0.000 0.935 52 E HN 0.687 nan 8.360 nan 0.000 0.495 53 D N 0.193 120.638 120.400 0.075 0.000 2.137 53 D HA -0.245 4.395 4.640 0.000 0.000 0.189 53 D C 2.197 178.534 176.300 0.062 0.000 0.998 53 D CA 2.110 56.146 54.000 0.059 0.000 0.839 53 D CB -0.923 39.904 40.800 0.045 0.000 0.962 53 D HN 0.394 nan 8.370 nan 0.000 0.446 54 L N -1.236 120.020 121.223 0.054 0.000 2.089 54 L HA -0.235 4.105 4.340 0.000 0.000 0.213 54 L C 2.589 179.468 176.870 0.015 0.000 1.079 54 L CA 1.513 56.377 54.840 0.040 0.000 0.758 54 L CB -0.594 41.443 42.059 -0.037 0.000 0.891 54 L HN 0.174 nan 8.230 nan 0.000 0.433 55 Y N 0.837 121.081 120.300 -0.093 0.000 2.153 55 Y HA -0.194 4.356 4.550 0.000 0.000 0.289 55 Y C 2.538 178.428 175.900 -0.015 0.000 1.127 55 Y CA 1.512 59.554 58.100 -0.096 0.000 1.131 55 Y CB -0.391 38.019 38.460 -0.083 0.000 0.995 55 Y HN 0.125 nan 8.280 nan 0.000 0.505 56 N N 0.820 119.451 118.700 -0.116 0.000 2.205 56 N HA -0.181 4.559 4.740 0.000 0.000 0.186 56 N C 1.608 177.058 175.510 -0.100 0.000 1.015 56 N CA 1.695 54.644 53.050 -0.170 0.000 0.862 56 N CB -0.152 38.328 38.487 -0.012 0.000 0.986 56 N HN 0.632 nan 8.380 nan 0.000 0.429 57 E N 0.345 120.533 120.200 -0.021 0.000 2.028 57 E HA -0.108 4.242 4.350 0.000 0.000 0.190 57 E C 2.046 178.700 176.600 0.089 0.000 0.984 57 E CA 0.347 56.789 56.400 0.070 0.000 0.800 57 E CB -0.099 29.660 29.700 0.098 0.000 0.758 57 E HN 0.217 nan 8.360 nan 0.000 0.448 58 R N 1.117 121.660 120.500 0.072 0.000 2.119 58 R HA -0.259 4.081 4.340 0.000 0.000 0.246 58 R C 2.197 178.483 176.300 -0.024 0.000 1.146 58 R CA 1.868 58.035 56.100 0.112 0.000 0.962 58 R CB -0.387 29.960 30.300 0.079 0.000 0.863 58 R HN 0.169 nan 8.270 nan 0.000 0.442 59 M N 0.251 119.742 119.600 -0.181 0.000 2.180 59 M HA -0.210 4.270 4.480 0.000 0.000 0.260 59 M C 2.043 178.327 176.300 -0.025 0.000 1.071 59 M CA 2.074 57.268 55.300 -0.178 0.000 1.096 59 M CB -0.923 31.497 32.600 -0.300 0.000 1.276 59 M HN 0.235 nan 8.290 nan 0.000 0.426 60 F N 0.716 120.606 119.950 -0.099 0.000 2.063 60 F HA -0.343 4.184 4.527 0.000 0.000 0.298 60 F C 2.299 178.086 175.800 -0.021 0.000 1.105 60 F CA 2.318 60.289 58.000 -0.048 0.000 1.215 60 F CB -0.719 38.262 39.000 -0.033 0.000 0.972 60 F HN 0.166 nan 8.300 nan 0.000 0.483 61 R N 0.223 120.667 120.500 -0.094 0.000 2.134 61 R HA -0.250 4.090 4.340 0.000 0.000 0.248 61 R C 2.305 178.483 176.300 -0.202 0.000 1.143 61 R CA 2.501 58.501 56.100 -0.166 0.000 0.957 61 R CB -0.808 29.492 30.300 -0.001 0.000 0.867 61 R HN 0.424 nan 8.270 nan 0.000 0.441 62 I N 0.313 120.803 120.570 -0.134 0.000 2.133 62 I HA -0.281 3.889 4.170 0.000 0.000 0.238 62 I C 2.599 178.624 176.117 -0.153 0.000 1.074 62 I CA 1.234 62.462 61.300 -0.120 0.000 1.342 62 I CB -0.359 37.592 38.000 -0.082 0.000 1.053 62 I HN 0.157 nan 8.210 nan 0.000 0.404 63 K N 0.982 121.287 120.400 -0.158 0.000 2.160 63 K HA -0.237 4.083 4.320 0.000 0.000 0.206 63 K C 2.408 178.880 176.600 -0.214 0.000 1.047 63 K CA 1.365 57.568 56.287 -0.140 0.000 0.930 63 K CB -0.058 32.399 32.500 -0.072 0.000 0.720 63 K HN 0.139 nan 8.250 nan 0.000 0.450 64 R N 0.059 120.316 120.500 -0.405 0.000 2.062 64 R HA -0.089 4.251 4.340 0.000 0.000 0.231 64 R C 2.205 178.397 176.300 -0.179 0.000 1.136 64 R CA 1.346 57.196 56.100 -0.417 0.000 0.948 64 R CB -0.395 29.483 30.300 -0.704 0.000 0.845 64 R HN 0.285 nan 8.270 nan 0.000 0.430 65 A N 1.474 124.213 122.820 -0.135 0.000 1.917 65 A HA -0.175 4.145 4.320 0.000 0.000 0.219 65 A C 2.316 179.877 177.584 -0.038 0.000 1.182 65 A CA 1.389 53.417 52.037 -0.014 0.000 0.633 65 A CB -0.658 18.307 19.000 -0.058 0.000 0.819 65 A HN 0.314 nan 8.150 nan 0.000 0.448 66 L N -0.528 120.638 121.223 -0.096 0.000 1.989 66 L HA -0.226 4.114 4.340 0.000 0.000 0.211 66 L C 2.562 179.391 176.870 -0.067 0.000 1.071 66 L CA 1.897 56.680 54.840 -0.096 0.000 0.749 66 L CB -0.815 41.191 42.059 -0.089 0.000 0.890 66 L HN 0.528 nan 8.230 nan 0.000 0.431 67 D N 0.446 120.809 120.400 -0.061 0.000 2.190 67 D HA -0.206 4.434 4.640 0.000 0.000 0.200 67 D C 2.209 178.494 176.300 -0.025 0.000 0.992 67 D CA 1.313 55.287 54.000 -0.044 0.000 0.854 67 D CB 0.185 40.960 40.800 -0.042 0.000 0.936 67 D HN 0.295 nan 8.370 nan 0.000 0.462 68 L N 0.078 121.305 121.223 0.007 0.000 1.961 68 L HA -0.152 4.188 4.340 0.000 0.000 0.209 68 L C 2.828 179.725 176.870 0.045 0.000 1.075 68 L CA 1.061 55.932 54.840 0.053 0.000 0.749 68 L CB -0.951 41.195 42.059 0.144 0.000 0.890 68 L HN -0.010 nan 8.230 nan 0.000 0.433 69 S N 0.274 116.032 115.700 0.097 0.000 2.400 69 S HA -0.236 4.234 4.470 0.000 0.000 0.234 69 S C 1.901 176.364 174.600 -0.229 0.000 1.049 69 S CA 2.178 60.377 58.200 -0.001 0.000 1.039 69 S CB -0.442 62.703 63.200 -0.091 0.000 0.856 69 S HN 0.390 nan 8.310 nan 0.000 0.465 70 L N 0.179 121.290 121.223 -0.188 0.000 2.093 70 L HA 0.125 4.465 4.340 0.000 0.000 0.208 70 L C 1.986 178.684 176.870 -0.286 0.000 1.085 70 L CA 1.776 56.471 54.840 -0.241 0.000 0.755 70 L CB -0.683 41.306 42.059 -0.116 0.000 0.904 70 L HN 0.039 nan 8.230 nan 0.000 0.435 71 K N -1.717 118.596 120.400 -0.144 0.000 2.288 71 K HA -0.049 4.271 4.320 0.000 0.000 0.201 71 K C -0.131 176.500 176.600 0.052 0.000 1.048 71 K CA 0.773 57.038 56.287 -0.035 0.000 0.956 71 K CB -0.182 32.322 32.500 0.006 0.000 0.746 71 K HN 0.439 nan 8.250 nan 0.000 0.461 72 H N -0.095 118.999 119.070 0.039 0.000 2.933 72 H HA -0.114 4.442 4.556 0.000 0.000 0.301 72 H C -0.332 175.007 175.328 0.019 0.000 1.280 72 H CA 0.541 56.611 56.048 0.036 0.000 1.155 72 H CB -1.073 28.703 29.762 0.022 0.000 1.379 72 H HN 0.187 nan 8.280 nan 0.000 0.419 73 R N -0.235 120.316 120.500 0.085 0.000 3.045 73 R HA 0.798 5.138 4.340 0.000 0.000 0.245 73 R C 0.944 177.201 176.300 -0.072 0.000 1.333 73 R CA -0.377 55.738 56.100 0.026 0.000 1.036 73 R CB 2.051 32.369 30.300 0.030 0.000 1.340 73 R HN 0.234 nan 8.270 nan 0.000 0.488 74 I N -2.746 117.763 120.570 -0.102 0.000 3.458 74 I HA 0.486 4.656 4.170 0.000 0.000 0.316 74 I C -0.863 175.236 176.117 -0.031 0.000 1.202 74 I CA -1.247 59.912 61.300 -0.235 0.000 0.929 74 I CB 1.352 39.127 38.000 -0.375 0.000 1.340 74 I HN 0.188 nan 8.210 nan 0.000 0.481 75 L N 1.399 122.644 121.223 0.037 0.000 2.399 75 L HA 0.496 4.836 4.340 0.000 0.000 0.266 75 L C -2.309 174.796 176.870 0.393 0.000 1.114 75 L CA -1.593 53.374 54.840 0.211 0.000 0.804 75 L CB 0.742 42.956 42.059 0.258 0.000 1.146 75 L HN 0.309 nan 8.230 nan 0.000 0.451 76 P HA -0.004 nan 4.420 nan 0.000 0.268 76 P C 0.227 177.321 177.300 -0.344 0.000 1.204 76 P CA -0.142 62.946 63.100 -0.020 0.000 0.768 76 P CB 0.579 32.254 31.700 -0.041 0.000 0.842 77 K N 3.271 123.216 120.400 -0.758 0.000 2.184 77 K HA -0.307 4.013 4.320 0.000 0.000 0.210 77 K C 0.842 176.894 176.600 -0.913 0.000 1.048 77 K CA 2.132 57.483 56.287 -1.560 0.000 0.931 77 K CB -0.064 31.826 32.500 -1.017 0.000 0.718 77 K HN 0.407 nan 8.250 nan 0.000 0.465 78 E N 0.067 119.999 120.200 -0.446 0.000 2.347 78 E HA -0.120 4.230 4.350 0.000 0.000 0.196 78 E C 1.645 178.172 176.600 -0.121 0.000 1.008 78 E CA 0.931 57.193 56.400 -0.231 0.000 0.852 78 E CB 0.125 29.740 29.700 -0.141 0.000 0.783 78 E HN 0.452 nan 8.360 nan 0.000 0.505 79 Q N -0.817 118.932 119.800 -0.085 0.000 2.319 79 Q HA 0.024 4.364 4.340 0.000 0.000 0.209 79 Q C -0.215 175.912 176.000 0.212 0.000 0.884 79 Q CA -0.369 55.475 55.803 0.068 0.000 0.938 79 Q CB 0.348 29.143 28.738 0.095 0.000 1.098 79 Q HN 0.203 nan 8.270 nan 0.000 0.517 80 W N 1.079 122.375 121.300 -0.007 0.000 2.124 80 W HA 0.023 4.683 4.660 0.000 0.000 0.356 80 W C 0.555 177.089 176.519 0.026 0.000 1.302 80 W CA -0.930 56.414 57.345 -0.003 0.000 1.293 80 W CB -0.195 29.253 29.460 -0.021 0.000 1.199 80 W HN -0.246 nan 8.180 nan 0.000 0.606 81 V N 1.875 121.960 119.914 0.286 0.000 3.036 81 V HA 0.305 4.425 4.120 0.000 0.000 0.308 81 V C 0.138 176.360 176.094 0.214 0.000 1.070 81 V CA -1.042 61.386 62.300 0.212 0.000 1.056 81 V CB 0.968 32.927 31.823 0.225 0.000 1.084 81 V HN 0.281 nan 8.190 nan 0.000 0.471 82 K N 1.213 121.677 120.400 0.107 0.000 2.292 82 K HA 0.318 4.638 4.320 0.000 0.000 0.257 82 K C 0.212 176.703 176.600 -0.181 0.000 0.940 82 K CA -0.754 55.549 56.287 0.027 0.000 0.811 82 K CB 1.567 34.085 32.500 0.031 0.000 1.120 82 K HN 0.598 nan 8.250 nan 0.000 0.428 83 Y N 3.441 123.382 120.300 -0.597 0.000 2.185 83 Y HA -0.388 4.162 4.550 -0.000 0.000 0.268 83 Y C 1.773 177.415 175.900 -0.430 0.000 1.281 83 Y CA 2.608 60.154 58.100 -0.923 0.000 1.101 83 Y CB 0.156 38.273 38.460 -0.572 0.000 0.914 83 Y HN 0.699 nan 8.280 nan 0.000 0.517 84 E N -0.415 119.594 120.200 -0.318 0.000 2.478 84 E HA -0.065 4.285 4.350 0.000 0.000 0.194 84 E C 0.993 177.475 176.600 -0.197 0.000 1.045 84 E CA 0.960 57.176 56.400 -0.307 0.000 0.868 84 E CB -0.280 29.346 29.700 -0.125 0.000 0.885 84 E HN 0.722 nan 8.360 nan 0.000 0.505 85 E N 1.269 121.381 120.200 -0.146 0.000 2.481 85 E HA 0.025 4.375 4.350 0.000 0.000 0.198 85 E C 0.008 176.570 176.600 -0.064 0.000 1.027 85 E CA -0.201 56.153 56.400 -0.076 0.000 0.900 85 E CB 0.352 30.036 29.700 -0.026 0.000 0.993 85 E HN 0.174 nan 8.360 nan 0.000 0.482 86 D N 2.851 123.190 120.400 -0.102 0.000 2.343 86 D HA -0.003 4.637 4.640 0.000 0.000 0.255 86 D C -0.408 175.849 176.300 -0.071 0.000 1.187 86 D CA -0.090 53.891 54.000 -0.031 0.000 0.875 86 D CB 0.707 41.546 40.800 0.066 0.000 1.136 86 D HN 0.006 nan 8.370 nan 0.000 0.469 87 K N 3.971 124.319 120.400 -0.088 0.000 2.264 87 K HA 0.376 4.696 4.320 0.000 0.000 0.277 87 K C -2.243 174.266 176.600 -0.152 0.000 1.067 87 K CA -1.622 54.609 56.287 -0.094 0.000 0.900 87 K CB 1.493 33.958 32.500 -0.059 0.000 1.124 87 K HN 0.118 nan 8.250 nan 0.000 0.469 88 P HA -0.082 nan 4.420 nan 0.000 0.232 88 P C 0.068 177.441 177.300 0.122 0.000 1.738 88 P CA -0.358 62.740 63.100 -0.002 0.000 0.948 88 P CB -0.465 31.253 31.700 0.030 0.000 1.943 89 Y N -0.270 120.008 120.300 -0.036 0.000 2.298 89 Y HA -0.134 4.416 4.550 -0.000 0.000 0.287 89 Y C 1.362 177.149 175.900 -0.188 0.000 1.164 89 Y CA 0.579 58.620 58.100 -0.099 0.000 1.229 89 Y CB -1.585 36.810 38.460 -0.108 0.000 0.977 89 Y HN 0.065 nan 8.280 nan 0.000 0.538 90 L N 0.277 121.750 121.223 0.417 0.000 2.425 90 L HA 0.159 4.499 4.340 0.000 0.000 0.215 90 L C 2.383 179.321 176.870 0.114 0.000 1.065 90 L CA 1.213 56.070 54.840 0.027 0.000 0.842 90 L CB -0.630 41.444 42.059 0.025 0.000 1.033 90 L HN 0.213 nan 8.230 nan 0.000 0.474 91 E N 0.223 120.510 120.200 0.146 0.000 2.082 91 E HA -0.298 4.052 4.350 0.000 0.000 0.215 91 E C -0.701 175.983 176.600 0.139 0.000 1.048 91 E CA 2.677 59.149 56.400 0.120 0.000 0.869 91 E CB -0.905 28.856 29.700 0.101 0.000 0.773 91 E HN 0.316 nan 8.360 nan 0.000 0.466 92 P HA -0.190 nan 4.420 nan 0.000 0.214 92 P C 0.842 178.280 177.300 0.230 0.000 1.163 92 P CA 1.660 64.876 63.100 0.193 0.000 0.889 92 P CB -0.214 31.628 31.700 0.237 0.000 0.790 93 Y N -1.105 119.203 120.300 0.012 0.000 2.151 93 Y HA -0.175 4.375 4.550 -0.000 0.000 0.284 93 Y C 2.333 178.226 175.900 -0.011 0.000 1.166 93 Y CA 0.717 58.811 58.100 -0.010 0.000 1.163 93 Y CB -1.590 36.852 38.460 -0.031 0.000 0.974 93 Y HN -0.114 nan 8.280 nan 0.000 0.511 94 L N 0.396 121.723 121.223 0.174 0.000 1.948 94 L HA -0.211 4.129 4.340 0.000 0.000 0.212 94 L C 2.274 179.180 176.870 0.060 0.000 1.074 94 L CA 1.876 56.770 54.840 0.089 0.000 0.753 94 L CB -0.873 41.230 42.059 0.074 0.000 0.888 94 L HN -0.026 nan 8.230 nan 0.000 0.432 95 K N -0.296 120.142 120.400 0.063 0.000 2.090 95 K HA -0.335 3.985 4.320 0.000 0.000 0.218 95 K C 2.069 178.685 176.600 0.026 0.000 1.055 95 K CA 2.237 58.550 56.287 0.043 0.000 0.941 95 K CB -0.691 31.837 32.500 0.048 0.000 0.722 95 K HN 0.432 nan 8.250 nan 0.000 0.458 96 E N 0.990 121.201 120.200 0.018 0.000 2.058 96 E HA -0.143 4.207 4.350 0.000 0.000 0.194 96 E C 2.007 178.600 176.600 -0.013 0.000 0.997 96 E CA 1.390 57.785 56.400 -0.009 0.000 0.801 96 E CB -0.249 29.426 29.700 -0.041 0.000 0.746 96 E HN 0.081 nan 8.360 nan 0.000 0.450 97 V N 0.813 120.724 119.914 -0.005 0.000 2.255 97 V HA -0.298 3.822 4.120 0.000 0.000 0.247 97 V C 2.420 178.512 176.094 -0.005 0.000 1.051 97 V CA 2.195 64.489 62.300 -0.009 0.000 1.018 97 V CB -0.532 31.291 31.823 -0.000 0.000 0.641 97 V HN 0.358 nan 8.190 nan 0.000 0.445 98 I N -0.898 119.676 120.570 0.006 0.000 2.335 98 I HA -0.253 3.917 4.170 0.000 0.000 0.251 98 I C 2.714 178.837 176.117 0.009 0.000 1.129 98 I CA 1.527 62.832 61.300 0.009 0.000 1.402 98 I CB -0.555 37.456 38.000 0.017 0.000 1.069 98 I HN 0.201 nan 8.210 nan 0.000 0.424 99 R N 0.845 121.349 120.500 0.007 0.000 2.066 99 R HA -0.127 4.213 4.340 0.000 0.000 0.232 99 R C 2.257 178.557 176.300 0.000 0.000 1.131 99 R CA 1.398 57.502 56.100 0.007 0.000 0.955 99 R CB -0.200 30.102 30.300 0.003 0.000 0.851 99 R HN 0.438 nan 8.270 nan 0.000 0.432 100 E N 0.031 120.223 120.200 -0.013 0.000 2.070 100 E HA -0.255 4.095 4.350 0.000 0.000 0.197 100 E C 2.145 178.735 176.600 -0.017 0.000 1.004 100 E CA 1.212 57.596 56.400 -0.025 0.000 0.805 100 E CB -0.127 29.549 29.700 -0.039 0.000 0.744 100 E HN 0.209 nan 8.360 nan 0.000 0.451 101 R N 0.891 121.385 120.500 -0.009 0.000 2.070 101 R HA -0.122 4.218 4.340 0.000 0.000 0.233 101 R C 2.506 178.815 176.300 0.015 0.000 1.137 101 R CA 0.987 57.086 56.100 -0.001 0.000 0.945 101 R CB -0.413 29.887 30.300 -0.001 0.000 0.845 101 R HN 0.190 nan 8.270 nan 0.000 0.430 102 L N 1.037 122.271 121.223 0.019 0.000 2.129 102 L HA -0.248 4.092 4.340 0.000 0.000 0.212 102 L C 2.548 179.448 176.870 0.049 0.000 1.087 102 L CA 1.813 56.672 54.840 0.032 0.000 0.757 102 L CB -0.314 41.762 42.059 0.028 0.000 0.896 102 L HN 0.445 nan 8.230 nan 0.000 0.434 103 E N -0.181 120.046 120.200 0.045 0.000 2.001 103 E HA -0.246 4.104 4.350 0.000 0.000 0.193 103 E C 2.254 178.916 176.600 0.104 0.000 0.994 103 E CA 1.013 57.457 56.400 0.074 0.000 0.815 103 E CB -0.069 29.649 29.700 0.030 0.000 0.770 103 E HN 0.343 nan 8.360 nan 0.000 0.453 104 R N 0.556 121.081 120.500 0.041 0.000 2.168 104 R HA -0.259 4.081 4.340 0.000 0.000 0.242 104 R C 2.470 178.838 176.300 0.114 0.000 1.123 104 R CA 2.240 58.366 56.100 0.043 0.000 0.928 104 R CB -0.768 29.530 30.300 -0.004 0.000 0.873 104 R HN 0.399 nan 8.270 nan 0.000 0.434 105 E N 0.174 120.420 120.200 0.077 0.000 2.086 105 E HA -0.252 4.098 4.350 0.000 0.000 0.205 105 E C 1.988 178.647 176.600 0.098 0.000 1.027 105 E CA 1.676 58.121 56.400 0.075 0.000 0.830 105 E CB -0.211 29.519 29.700 0.049 0.000 0.751 105 E HN 0.474 nan 8.360 nan 0.000 0.456 106 A N 0.452 123.338 122.820 0.110 0.000 2.119 106 A HA -0.144 4.176 4.320 0.000 0.000 0.217 106 A C 1.703 179.364 177.584 0.129 0.000 1.153 106 A CA 0.554 52.650 52.037 0.097 0.000 0.692 106 A CB -0.556 18.494 19.000 0.082 0.000 0.799 106 A HN 0.533 nan 8.150 nan 0.000 0.458 107 W N 0.695 121.993 121.300 -0.003 0.000 2.737 107 W HA 0.061 4.721 4.660 0.000 0.000 0.262 107 W C 0.819 177.336 176.519 -0.004 0.000 1.282 107 W CA 0.666 58.009 57.345 -0.004 0.000 1.386 107 W CB -0.147 29.310 29.460 -0.005 0.000 1.099 107 W HN 0.379 nan 8.180 nan 0.000 0.621 108 N N 0.744 119.589 118.700 0.242 0.000 2.461 108 N HA -0.055 4.685 4.740 0.000 0.000 0.188 108 N C 1.222 176.769 175.510 0.061 0.000 1.134 108 N CA 0.613 53.756 53.050 0.157 0.000 0.878 108 N CB 0.238 38.799 38.487 0.122 0.000 0.972 108 N HN 0.296 nan 8.380 nan 0.000 0.456 109 K N 0.836 121.252 120.400 0.026 0.000 2.141 109 K HA 0.084 4.404 4.320 0.000 0.000 0.202 109 K C 0.820 177.387 176.600 -0.055 0.000 1.045 109 K CA 0.103 56.385 56.287 -0.010 0.000 0.971 109 K CB 0.271 32.766 32.500 -0.009 0.000 0.795 109 K HN -0.018 nan 8.250 nan 0.000 0.459 110 K N 0.000 120.328 120.400 -0.120 0.000 2.780 110 K HA 0.000 4.320 4.320 0.000 0.000 0.191 110 K CA 0.000 56.168 56.287 -0.198 0.000 0.838 110 K CB 0.000 32.255 32.500 -0.408 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543