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 1m4c_1_A DATA FIRST_RESID 6 DATA SEQUENCE STKKTQLQLE HLLLDLQMIL NGINNYKNPK LTRMLTFKFY MPKKATELKH DATA SEQUENCE LQcLEEELKP LEEVLNLAXX XXXXXXXRDL ISNINVIVLE LKGSXXXFMc DATA SEQUENCE EYADETATIV EFLNRWITFC QSIIST 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.602 174.600 0.003 0.000 1.055 6 S CA 0.000 58.201 58.200 0.002 0.000 1.107 6 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 7 T N 2.832 117.386 114.554 0.000 0.000 2.720 7 T HA -0.083 4.261 4.350 -0.012 0.000 0.268 7 T C 1.550 176.252 174.700 0.002 0.000 1.037 7 T CA 1.872 63.971 62.100 -0.001 0.000 1.144 7 T CB -0.309 68.556 68.868 -0.005 0.000 0.864 7 T HN 0.434 nan 8.240 nan 0.000 0.444 8 K N 0.816 121.219 120.400 0.004 0.000 2.097 8 K HA -0.032 4.281 4.320 -0.012 0.000 0.205 8 K C 2.405 179.016 176.600 0.017 0.000 1.050 8 K CA 0.900 57.192 56.287 0.009 0.000 0.938 8 K CB -0.091 32.414 32.500 0.008 0.000 0.718 8 K HN 0.234 nan 8.250 nan 0.000 0.442 9 K N 0.863 121.273 120.400 0.016 0.000 2.026 9 K HA -0.147 4.166 4.320 -0.012 0.000 0.208 9 K C 1.859 178.476 176.600 0.028 0.000 1.048 9 K CA 1.796 58.096 56.287 0.022 0.000 0.929 9 K CB -0.106 32.402 32.500 0.014 0.000 0.713 9 K HN 0.026 nan 8.250 nan 0.000 0.439 10 T N 1.320 115.886 114.554 0.020 0.000 2.684 10 T HA -0.212 4.131 4.350 -0.012 0.000 0.267 10 T C 1.848 176.566 174.700 0.029 0.000 1.036 10 T CA 1.636 63.750 62.100 0.022 0.000 1.148 10 T CB -0.184 68.691 68.868 0.012 0.000 0.863 10 T HN 0.411 nan 8.240 nan 0.000 0.436 11 Q N 0.076 119.889 119.800 0.021 0.000 2.030 11 Q HA -0.136 4.197 4.340 -0.012 0.000 0.204 11 Q C 2.371 178.393 176.000 0.038 0.000 0.986 11 Q CA 1.385 57.199 55.803 0.018 0.000 0.843 11 Q CB -0.325 28.416 28.738 0.005 0.000 0.904 11 Q HN 0.363 nan 8.270 nan 0.000 0.420 12 L N 1.186 122.442 121.223 0.055 0.000 2.043 12 L HA -0.268 4.065 4.340 -0.012 0.000 0.212 12 L C 2.244 179.236 176.870 0.204 0.000 1.075 12 L CA 1.930 56.833 54.840 0.106 0.000 0.752 12 L CB -0.490 41.646 42.059 0.128 0.000 0.891 12 L HN 0.314 nan 8.230 nan 0.000 0.432 13 Q N -1.015 118.873 119.800 0.147 0.000 2.084 13 Q HA -0.202 4.131 4.340 -0.012 0.000 0.202 13 Q C 2.333 178.413 176.000 0.134 0.000 0.978 13 Q CA 1.783 57.670 55.803 0.140 0.000 0.844 13 Q CB -0.263 28.515 28.738 0.067 0.000 0.898 13 Q HN 0.530 nan 8.270 nan 0.000 0.426 14 L N 0.563 121.842 121.223 0.094 0.000 2.083 14 L HA -0.198 4.135 4.340 -0.012 0.000 0.209 14 L C 2.153 179.066 176.870 0.071 0.000 1.083 14 L CA 1.184 56.074 54.840 0.083 0.000 0.752 14 L CB -0.227 41.862 42.059 0.051 0.000 0.899 14 L HN 0.231 nan 8.230 nan 0.000 0.433 15 E N -0.983 119.241 120.200 0.041 0.000 2.072 15 E HA -0.221 4.122 4.350 -0.012 0.000 0.191 15 E C 2.057 178.628 176.600 -0.048 0.000 0.985 15 E CA 1.212 57.596 56.400 -0.027 0.000 0.801 15 E CB -0.088 29.559 29.700 -0.088 0.000 0.750 15 E HN 0.569 nan 8.360 nan 0.000 0.452 16 H N 0.112 119.193 119.070 0.018 0.000 2.326 16 H HA -0.115 4.442 4.556 0.000 0.000 0.301 16 H C 2.008 177.350 175.328 0.022 0.000 1.081 16 H CA 1.297 57.355 56.048 0.017 0.000 1.334 16 H CB -0.055 29.715 29.762 0.013 0.000 1.385 16 H HN 0.049 nan 8.280 nan 0.000 0.504 17 L N 0.397 121.714 121.223 0.158 0.000 1.990 17 L HA -0.169 4.165 4.340 -0.012 0.000 0.213 17 L C 2.173 179.095 176.870 0.086 0.000 1.072 17 L CA 1.422 56.324 54.840 0.103 0.000 0.755 17 L CB -0.867 41.253 42.059 0.100 0.000 0.889 17 L HN 0.297 nan 8.230 nan 0.000 0.432 18 L N -0.889 120.382 121.223 0.080 0.000 1.990 18 L HA -0.229 4.104 4.340 -0.012 0.000 0.213 18 L C 2.395 179.289 176.870 0.041 0.000 1.072 18 L CA 2.125 57.003 54.840 0.064 0.000 0.755 18 L CB -1.058 41.026 42.059 0.041 0.000 0.889 18 L HN 0.380 nan 8.230 nan 0.000 0.432 19 L N -0.179 121.056 121.223 0.020 0.000 1.989 19 L HA -0.261 4.072 4.340 -0.012 0.000 0.211 19 L C 2.217 179.104 176.870 0.028 0.000 1.071 19 L CA 2.099 56.944 54.840 0.008 0.000 0.749 19 L CB -1.001 41.047 42.059 -0.018 0.000 0.890 19 L HN 0.372 nan 8.230 nan 0.000 0.431 20 D N -0.574 119.855 120.400 0.048 0.000 2.127 20 D HA -0.246 4.387 4.640 -0.012 0.000 0.190 20 D C 2.263 178.587 176.300 0.041 0.000 1.000 20 D CA 1.933 55.962 54.000 0.048 0.000 0.839 20 D CB -0.412 40.422 40.800 0.057 0.000 0.955 20 D HN 0.330 nan 8.370 nan 0.000 0.446 21 L N 0.400 121.652 121.223 0.048 0.000 2.131 21 L HA -0.188 4.145 4.340 -0.012 0.000 0.210 21 L C 2.520 179.415 176.870 0.041 0.000 1.092 21 L CA 1.103 55.974 54.840 0.052 0.000 0.759 21 L CB -0.356 41.745 42.059 0.069 0.000 0.903 21 L HN 0.046 nan 8.230 nan 0.000 0.435 22 Q N -0.774 119.045 119.800 0.032 0.000 2.123 22 Q HA -0.121 4.212 4.340 -0.012 0.000 0.199 22 Q C 2.347 178.351 176.000 0.006 0.000 0.966 22 Q CA 1.176 56.990 55.803 0.018 0.000 0.845 22 Q CB -0.074 28.671 28.738 0.013 0.000 0.907 22 Q HN 0.554 nan 8.270 nan 0.000 0.439 23 M N 0.066 119.670 119.600 0.007 0.000 2.175 23 M HA -0.121 4.352 4.480 -0.012 0.000 0.264 23 M C 2.082 178.375 176.300 -0.013 0.000 1.063 23 M CA 1.251 56.549 55.300 -0.004 0.000 1.119 23 M CB -0.227 32.375 32.600 0.004 0.000 1.377 23 M HN 0.240 nan 8.290 nan 0.000 0.415 24 I N 0.082 120.653 120.570 0.002 0.000 2.315 24 I HA -0.261 3.902 4.170 -0.012 0.000 0.248 24 I C 2.442 178.551 176.117 -0.014 0.000 1.117 24 I CA 0.826 62.127 61.300 0.001 0.000 1.404 24 I CB -0.429 37.587 38.000 0.028 0.000 1.071 24 I HN 0.264 nan 8.210 nan 0.000 0.419 25 L N 1.310 122.532 121.223 -0.001 0.000 2.056 25 L HA -0.140 4.194 4.340 -0.012 0.000 0.207 25 L C 2.098 178.948 176.870 -0.034 0.000 1.078 25 L CA 1.897 56.735 54.840 -0.005 0.000 0.749 25 L CB -0.942 41.124 42.059 0.012 0.000 0.901 25 L HN 0.141 nan 8.230 nan 0.000 0.433 26 N N 0.359 119.037 118.700 -0.037 0.000 2.104 26 N HA -0.130 4.603 4.740 -0.012 0.000 0.190 26 N C 1.785 177.234 175.510 -0.103 0.000 1.024 26 N CA 1.501 54.519 53.050 -0.053 0.000 0.853 26 N CB -0.807 37.657 38.487 -0.038 0.000 1.008 26 N HN 0.560 nan 8.380 nan 0.000 0.424 27 G N 0.724 109.443 108.800 -0.136 0.000 2.422 27 G HA2 -0.107 3.846 3.960 -0.012 0.000 0.218 27 G HA3 -0.107 3.846 3.960 -0.012 0.000 0.218 27 G C 1.665 176.275 174.900 -0.482 0.000 1.140 27 G CA 0.203 45.153 45.100 -0.250 0.000 0.775 27 G HN 0.258 nan 8.290 nan 0.000 0.545 28 I N 0.755 121.127 120.570 -0.330 0.000 2.202 28 I HA -0.172 3.991 4.170 -0.012 0.000 0.242 28 I C 2.481 178.505 176.117 -0.155 0.000 1.091 28 I CA 1.094 62.224 61.300 -0.285 0.000 1.368 28 I CB -0.396 37.600 38.000 -0.007 0.000 1.058 28 I HN 0.195 nan 8.210 nan 0.000 0.410 29 N N 0.846 119.494 118.700 -0.087 0.000 2.272 29 N HA -0.219 4.514 4.740 -0.012 0.000 0.185 29 N C 1.671 177.163 175.510 -0.030 0.000 1.014 29 N CA 0.794 53.829 53.050 -0.025 0.000 0.870 29 N CB -0.144 38.331 38.487 -0.020 0.000 0.975 29 N HN 0.297 nan 8.380 nan 0.000 0.433 30 N N 0.350 118.984 118.700 -0.110 0.000 2.331 30 N HA -0.084 4.649 4.740 -0.012 0.000 0.180 30 N C -0.182 175.332 175.510 0.006 0.000 1.019 30 N CA 0.411 53.417 53.050 -0.074 0.000 0.881 30 N CB -0.007 38.409 38.487 -0.118 0.000 0.972 30 N HN 0.262 nan 8.380 nan 0.000 0.435 31 Y N 1.566 121.880 120.300 0.023 0.000 2.812 31 Y HA -0.127 4.415 4.550 -0.013 0.000 0.348 31 Y C 1.108 177.021 175.900 0.023 0.000 1.274 31 Y CA -0.101 58.014 58.100 0.025 0.000 1.489 31 Y CB 0.497 38.976 38.460 0.032 0.000 1.348 31 Y HN -0.172 nan 8.280 nan 0.000 0.646 32 K N 2.365 122.895 120.400 0.217 0.000 2.270 32 K HA 0.002 4.315 4.320 -0.012 0.000 0.276 32 K C 0.649 177.302 176.600 0.089 0.000 1.023 32 K CA -0.502 55.851 56.287 0.110 0.000 0.955 32 K CB 0.519 33.061 32.500 0.070 0.000 0.975 32 K HN 0.674 nan 8.250 nan 0.000 0.471 33 N N 2.526 121.266 118.700 0.066 0.000 2.069 33 N HA -0.179 4.554 4.740 -0.012 0.000 0.196 33 N C -1.204 174.328 175.510 0.037 0.000 1.024 33 N CA 1.835 54.918 53.050 0.054 0.000 0.869 33 N CB -1.294 37.217 38.487 0.040 0.000 1.035 33 N HN 0.440 nan 8.380 nan 0.000 0.434 34 P HA -0.134 nan 4.420 nan 0.000 0.215 34 P C 1.541 178.839 177.300 -0.004 0.000 1.157 34 P CA 1.447 64.551 63.100 0.007 0.000 0.874 34 P CB 0.008 31.709 31.700 0.001 0.000 0.790 35 K N -0.924 119.463 120.400 -0.021 0.000 2.026 35 K HA -0.104 4.209 4.320 -0.012 0.000 0.208 35 K C 1.956 178.537 176.600 -0.032 0.000 1.048 35 K CA 0.999 57.237 56.287 -0.081 0.000 0.929 35 K CB -1.197 31.174 32.500 -0.215 0.000 0.713 35 K HN 0.107 nan 8.250 nan 0.000 0.439 36 L N 1.537 122.785 121.223 0.042 0.000 2.131 36 L HA -0.119 4.214 4.340 -0.012 0.000 0.210 36 L C 2.015 178.932 176.870 0.078 0.000 1.092 36 L CA 1.787 56.691 54.840 0.107 0.000 0.759 36 L CB -0.846 41.295 42.059 0.138 0.000 0.903 36 L HN 0.125 nan 8.230 nan 0.000 0.435 37 T N -0.434 114.148 114.554 0.045 0.000 2.708 37 T HA -0.184 4.159 4.350 -0.012 0.000 0.266 37 T C 1.974 176.684 174.700 0.017 0.000 1.037 37 T CA 1.764 63.880 62.100 0.027 0.000 1.146 37 T CB -0.101 68.773 68.868 0.011 0.000 0.865 37 T HN 0.383 nan 8.240 nan 0.000 0.435 38 R N 0.478 120.987 120.500 0.014 0.000 2.066 38 R HA 0.138 4.471 4.340 -0.012 0.000 0.232 38 R C 2.534 178.874 176.300 0.067 0.000 1.131 38 R CA 1.167 57.267 56.100 -0.001 0.000 0.955 38 R CB -0.386 29.924 30.300 0.017 0.000 0.851 38 R HN 0.314 nan 8.270 nan 0.000 0.432 39 M N 0.767 120.468 119.600 0.169 0.000 2.267 39 M HA -0.121 4.352 4.480 -0.012 0.000 0.263 39 M C 1.648 178.143 176.300 0.325 0.000 1.063 39 M CA 1.438 56.936 55.300 0.330 0.000 1.090 39 M CB 0.120 32.847 32.600 0.213 0.000 1.392 39 M HN 0.156 nan 8.290 nan 0.000 0.422 40 L N -0.669 120.656 121.223 0.170 0.000 2.554 40 L HA -0.073 4.260 4.340 -0.012 0.000 0.226 40 L C 2.296 179.214 176.870 0.081 0.000 1.137 40 L CA 1.003 55.926 54.840 0.137 0.000 0.863 40 L CB -0.556 41.556 42.059 0.087 0.000 0.985 40 L HN 0.454 nan 8.230 nan 0.000 0.451 41 T N -3.035 111.506 114.554 -0.022 0.000 2.985 41 T HA -0.048 4.295 4.350 -0.012 0.000 0.266 41 T C 0.656 175.245 174.700 -0.185 0.000 1.076 41 T CA 0.018 62.021 62.100 -0.162 0.000 1.135 41 T CB -0.424 68.254 68.868 -0.317 0.000 0.890 41 T HN -0.071 nan 8.240 nan 0.000 0.480 42 F N 2.006 121.973 119.950 0.027 0.000 2.518 42 F HA 0.516 5.038 4.527 -0.008 0.000 0.359 42 F C 0.774 176.570 175.800 -0.006 0.000 1.118 42 F CA -0.661 57.328 58.000 -0.018 0.000 1.287 42 F CB 0.540 39.533 39.000 -0.011 0.000 1.132 42 F HN -0.168 nan 8.300 nan 0.000 0.587 43 K N 2.676 123.094 120.400 0.030 0.000 2.207 43 K HA 0.584 4.897 4.320 -0.012 0.000 0.255 43 K C -1.296 175.125 176.600 -0.300 0.000 0.941 43 K CA -0.472 55.781 56.287 -0.056 0.000 0.825 43 K CB 1.089 33.502 32.500 -0.145 0.000 1.119 43 K HN 0.318 nan 8.250 nan 0.000 0.430 44 F N 1.012 120.866 119.950 -0.160 0.000 2.575 44 F HA 0.465 4.983 4.527 -0.015 0.000 0.330 44 F C -0.402 175.274 175.800 -0.207 0.000 1.056 44 F CA -0.776 57.130 58.000 -0.157 0.000 0.964 44 F CB 1.224 40.071 39.000 -0.254 0.000 1.258 44 F HN 0.332 nan 8.300 nan 0.000 0.484 45 Y N 2.441 122.811 120.300 0.117 0.000 2.331 45 Y HA 0.458 5.001 4.550 -0.012 0.000 0.338 45 Y C -0.042 176.015 175.900 0.262 0.000 0.992 45 Y CA -1.013 57.068 58.100 -0.032 0.000 1.121 45 Y CB 1.167 39.245 38.460 -0.636 0.000 1.184 45 Y HN 0.157 nan 8.280 nan 0.000 0.469 46 M N 5.616 125.450 119.600 0.390 0.000 2.409 46 M HA 0.410 4.883 4.480 -0.012 0.000 0.329 46 M C -2.657 173.912 176.300 0.449 0.000 1.180 46 M CA -2.230 53.293 55.300 0.373 0.000 1.053 46 M CB 1.095 33.794 32.600 0.164 0.000 1.586 46 M HN 0.322 nan 8.290 nan 0.000 0.461 47 P HA 0.264 nan 4.420 nan 0.000 0.281 47 P C -0.104 177.218 177.300 0.038 0.000 1.249 47 P CA -0.307 62.883 63.100 0.150 0.000 0.810 47 P CB 1.280 32.992 31.700 0.020 0.000 1.008 48 K N 0.688 121.099 120.400 0.018 0.000 2.062 48 K HA -0.034 4.279 4.320 -0.012 0.000 0.205 48 K C 1.024 177.587 176.600 -0.062 0.000 1.051 48 K CA 1.290 57.576 56.287 -0.002 0.000 0.941 48 K CB 0.149 32.657 32.500 0.012 0.000 0.719 48 K HN 0.422 nan 8.250 nan 0.000 0.440 49 K N -0.608 119.712 120.400 -0.134 0.000 2.477 49 K HA 0.469 4.782 4.320 -0.012 0.000 0.255 49 K C -2.034 174.305 176.600 -0.436 0.000 0.952 49 K CA -0.611 55.539 56.287 -0.229 0.000 0.826 49 K CB 2.289 34.668 32.500 -0.203 0.000 1.331 49 K HN -0.044 nan 8.250 nan 0.000 0.437 50 A N 2.329 124.979 122.820 -0.282 0.000 2.768 50 A HA 0.376 4.689 4.320 -0.012 0.000 0.298 50 A C -0.554 177.212 177.584 0.303 0.000 1.159 50 A CA -0.506 51.506 52.037 -0.042 0.000 0.783 50 A CB 0.684 19.627 19.000 -0.094 0.000 1.333 50 A HN 0.759 nan 8.150 nan 0.000 0.412 51 T N -0.764 114.072 114.554 0.471 0.000 3.028 51 T HA 0.210 4.553 4.350 -0.012 0.000 0.262 51 T C 0.299 175.145 174.700 0.243 0.000 0.916 51 T CA 0.104 62.368 62.100 0.275 0.000 0.873 51 T CB 0.401 69.365 68.868 0.160 0.000 1.232 51 T HN 0.570 nan 8.240 nan 0.000 0.529 52 E N 1.093 121.517 120.200 0.374 0.000 2.221 52 E HA 0.455 4.798 4.350 -0.012 0.000 0.268 52 E C 0.552 177.230 176.600 0.130 0.000 0.933 52 E CA -0.614 55.797 56.400 0.018 0.000 0.809 52 E CB 2.267 31.757 29.700 -0.350 0.000 1.190 52 E HN 0.033 nan 8.360 nan 0.000 0.406 53 L N 1.295 122.556 121.223 0.064 0.000 2.187 53 L HA -0.225 4.108 4.340 -0.012 0.000 0.213 53 L C 2.333 179.247 176.870 0.073 0.000 1.100 53 L CA 1.535 56.468 54.840 0.155 0.000 0.765 53 L CB -0.327 41.767 42.059 0.059 0.000 0.904 53 L HN 0.507 nan 8.230 nan 0.000 0.437 54 K N -1.248 119.065 120.400 -0.145 0.000 2.442 54 K HA -0.168 4.145 4.320 -0.012 0.000 0.198 54 K C 1.395 177.831 176.600 -0.274 0.000 1.042 54 K CA 1.261 57.394 56.287 -0.257 0.000 0.958 54 K CB -0.381 31.856 32.500 -0.438 0.000 0.766 54 K HN 0.420 nan 8.250 nan 0.000 0.474 55 H N 0.568 119.596 119.070 -0.071 0.000 2.547 55 H HA 0.134 4.682 4.556 -0.012 0.000 0.272 55 H C 1.432 176.823 175.328 0.105 0.000 0.989 55 H CA 0.217 56.288 56.048 0.039 0.000 1.214 55 H CB 0.114 29.943 29.762 0.111 0.000 1.389 55 H HN 0.051 nan 8.280 nan 0.000 0.577 56 L N 1.010 122.304 121.223 0.118 0.000 2.651 56 L HA -0.194 4.139 4.340 -0.012 0.000 0.236 56 L C 2.213 179.029 176.870 -0.090 0.000 1.173 56 L CA 0.756 55.544 54.840 -0.086 0.000 0.843 56 L CB -0.172 41.880 42.059 -0.013 0.000 0.964 56 L HN 0.488 nan 8.230 nan 0.000 0.454 57 Q N -1.137 118.711 119.800 0.080 0.000 2.269 57 Q HA -0.152 4.181 4.340 -0.012 0.000 0.201 57 Q C 2.349 178.407 176.000 0.097 0.000 0.946 57 Q CA 0.995 56.854 55.803 0.093 0.000 0.877 57 Q CB 0.134 28.985 28.738 0.188 0.000 0.963 57 Q HN 0.617 nan 8.270 nan 0.000 0.472 58 c N 0.260 118.966 118.600 0.176 0.000 2.422 58 c HA -0.145 4.418 4.570 -0.012 0.000 0.279 58 c C 2.540 176.781 174.090 0.252 0.000 1.305 58 c CA 0.416 56.935 56.329 0.316 0.000 1.757 58 c CB -0.979 41.847 42.510 0.528 0.000 1.962 58 c HN 0.519 nan 8.230 nan 0.000 0.499 59 L N 1.795 122.851 121.223 -0.278 0.000 2.044 59 L HA -0.086 4.247 4.340 -0.012 0.000 0.205 59 L C 2.549 179.321 176.870 -0.163 0.000 1.075 59 L CA 2.417 56.901 54.840 -0.593 0.000 0.747 59 L CB -1.053 40.186 42.059 -1.367 0.000 0.903 59 L HN 0.459 nan 8.230 nan 0.000 0.435 60 E N -0.152 119.974 120.200 -0.123 0.000 2.070 60 E HA -0.297 4.046 4.350 -0.012 0.000 0.197 60 E C 1.917 178.536 176.600 0.033 0.000 1.004 60 E CA 2.005 58.384 56.400 -0.036 0.000 0.805 60 E CB -0.338 29.350 29.700 -0.020 0.000 0.744 60 E HN 0.661 nan 8.360 nan 0.000 0.451 61 E N -0.291 119.962 120.200 0.088 0.000 2.333 61 E HA -0.139 4.204 4.350 -0.012 0.000 0.198 61 E C 1.295 177.960 176.600 0.108 0.000 1.007 61 E CA 0.741 57.210 56.400 0.115 0.000 0.845 61 E CB 0.123 29.942 29.700 0.198 0.000 0.766 61 E HN 0.297 nan 8.360 nan 0.000 0.507 62 E N -0.053 120.240 120.200 0.155 0.000 2.476 62 E HA 0.073 4.416 4.350 -0.012 0.000 0.196 62 E C 1.690 178.351 176.600 0.102 0.000 1.029 62 E CA -0.069 56.417 56.400 0.142 0.000 0.896 62 E CB 0.475 30.345 29.700 0.284 0.000 1.012 62 E HN 0.316 nan 8.360 nan 0.000 0.475 63 L N 0.593 121.862 121.223 0.076 0.000 2.027 63 L HA -0.164 4.169 4.340 -0.012 0.000 0.206 63 L C 2.354 179.242 176.870 0.031 0.000 1.074 63 L CA 1.087 55.960 54.840 0.055 0.000 0.745 63 L CB -0.384 41.690 42.059 0.024 0.000 0.898 63 L HN 0.013 nan 8.230 nan 0.000 0.433 64 K N 0.082 120.488 120.400 0.009 0.000 2.001 64 K HA -0.182 4.131 4.320 -0.012 0.000 0.214 64 K C 0.047 176.627 176.600 -0.033 0.000 1.050 64 K CA 1.646 57.925 56.287 -0.013 0.000 0.934 64 K CB -1.755 30.731 32.500 -0.023 0.000 0.718 64 K HN 0.271 nan 8.250 nan 0.000 0.443 65 P HA -0.179 nan 4.420 nan 0.000 0.214 65 P C 1.638 178.902 177.300 -0.061 0.000 1.163 65 P CA 0.922 63.941 63.100 -0.135 0.000 0.889 65 P CB -0.080 31.481 31.700 -0.232 0.000 0.790 66 L N 0.271 121.556 121.223 0.102 0.000 2.042 66 L HA -0.186 4.147 4.340 -0.012 0.000 0.210 66 L C 2.263 179.174 176.870 0.069 0.000 1.076 66 L CA 1.960 56.916 54.840 0.194 0.000 0.749 66 L CB -1.479 40.659 42.059 0.133 0.000 0.893 66 L HN -0.034 nan 8.230 nan 0.000 0.432 67 E N -0.788 119.429 120.200 0.028 0.000 2.031 67 E HA -0.310 4.033 4.350 -0.012 0.000 0.193 67 E C 2.077 178.662 176.600 -0.024 0.000 0.994 67 E CA 1.358 57.761 56.400 0.006 0.000 0.800 67 E CB -0.118 29.582 29.700 -0.000 0.000 0.752 67 E HN 0.593 nan 8.360 nan 0.000 0.447 68 E N 0.351 120.517 120.200 -0.056 0.000 2.033 68 E HA -0.197 4.146 4.350 -0.012 0.000 0.199 68 E C 2.026 178.536 176.600 -0.149 0.000 1.011 68 E CA 1.575 57.916 56.400 -0.098 0.000 0.815 68 E CB -0.754 28.871 29.700 -0.124 0.000 0.755 68 E HN 0.212 nan 8.360 nan 0.000 0.451 69 V N 0.369 120.157 119.914 -0.211 0.000 2.252 69 V HA -0.293 3.820 4.120 -0.012 0.000 0.249 69 V C 2.405 178.413 176.094 -0.143 0.000 1.056 69 V CA 2.277 64.384 62.300 -0.322 0.000 1.022 69 V CB -0.489 31.152 31.823 -0.304 0.000 0.641 69 V HN 0.436 nan 8.190 nan 0.000 0.445 70 L N 0.081 121.284 121.223 -0.032 0.000 2.013 70 L HA -0.297 4.036 4.340 -0.012 0.000 0.212 70 L C 2.356 179.232 176.870 0.010 0.000 1.073 70 L CA 2.695 57.551 54.840 0.027 0.000 0.753 70 L CB -0.949 41.138 42.059 0.047 0.000 0.890 70 L HN 0.500 nan 8.230 nan 0.000 0.432 71 N N -0.100 118.590 118.700 -0.018 0.000 2.037 71 N HA -0.252 4.481 4.740 -0.012 0.000 0.196 71 N C 1.709 177.204 175.510 -0.025 0.000 1.034 71 N CA 1.311 54.350 53.050 -0.017 0.000 0.861 71 N CB -0.305 38.163 38.487 -0.031 0.000 1.039 71 N HN 0.251 nan 8.380 nan 0.000 0.427 72 L N -0.028 121.161 121.223 -0.058 0.000 2.551 72 L HA -0.023 4.311 4.340 -0.012 0.000 0.230 72 L C 0.911 177.754 176.870 -0.046 0.000 1.163 72 L CA -0.124 54.684 54.840 -0.054 0.000 0.826 72 L CB -0.565 41.442 42.059 -0.087 0.000 0.943 72 L HN 0.200 nan 8.230 nan 0.000 0.452 84 D N 0.557 120.962 120.400 0.009 0.000 2.394 84 D HA 0.013 4.646 4.640 -0.012 0.000 0.226 84 D C 1.644 177.950 176.300 0.011 0.000 0.990 84 D CA 0.286 54.290 54.000 0.008 0.000 0.902 84 D CB 0.303 41.108 40.800 0.008 0.000 1.038 84 D HN -0.025 nan 8.370 nan 0.000 0.499 85 L N 1.518 122.750 121.223 0.015 0.000 1.994 85 L HA -0.083 4.250 4.340 -0.012 0.000 0.208 85 L C 1.950 178.831 176.870 0.019 0.000 1.071 85 L CA 1.344 56.195 54.840 0.019 0.000 0.745 85 L CB -0.556 41.516 42.059 0.022 0.000 0.892 85 L HN -0.068 nan 8.230 nan 0.000 0.431 86 I N -1.189 119.392 120.570 0.019 0.000 2.361 86 I HA -0.233 3.930 4.170 -0.012 0.000 0.251 86 I C 2.691 178.814 176.117 0.009 0.000 1.133 86 I CA 1.426 62.736 61.300 0.017 0.000 1.413 86 I CB -1.629 36.382 38.000 0.019 0.000 1.073 86 I HN 0.332 nan 8.210 nan 0.000 0.424 87 S N 1.126 116.829 115.700 0.006 0.000 2.383 87 S HA -0.193 4.270 4.470 -0.012 0.000 0.229 87 S C 1.896 176.495 174.600 -0.002 0.000 1.030 87 S CA 1.556 59.756 58.200 0.001 0.000 1.002 87 S CB -0.174 63.026 63.200 -0.000 0.000 0.829 87 S HN 0.422 nan 8.310 nan 0.000 0.467 88 N N 1.321 120.021 118.700 0.000 0.000 2.106 88 N HA 0.028 4.761 4.740 -0.012 0.000 0.188 88 N C 1.768 177.277 175.510 -0.002 0.000 1.029 88 N CA 1.541 54.589 53.050 -0.004 0.000 0.848 88 N CB -0.522 37.967 38.487 0.004 0.000 1.007 88 N HN 0.487 nan 8.380 nan 0.000 0.423 89 I N 0.859 121.432 120.570 0.005 0.000 2.248 89 I HA -0.290 3.873 4.170 -0.012 0.000 0.248 89 I C 2.054 178.162 176.117 -0.014 0.000 1.107 89 I CA 1.014 62.314 61.300 -0.000 0.000 1.373 89 I CB -0.443 37.557 38.000 -0.000 0.000 1.055 89 I HN 0.232 nan 8.210 nan 0.000 0.418 90 N N 0.485 119.179 118.700 -0.011 0.000 2.084 90 N HA -0.153 4.580 4.740 -0.012 0.000 0.190 90 N C 1.943 177.445 175.510 -0.013 0.000 1.030 90 N CA 1.107 54.148 53.050 -0.014 0.000 0.849 90 N CB 0.172 38.654 38.487 -0.008 0.000 1.012 90 N HN 0.034 nan 8.380 nan 0.000 0.423 91 V N 1.780 121.686 119.914 -0.012 0.000 2.295 91 V HA -0.236 3.877 4.120 -0.012 0.000 0.246 91 V C 2.224 178.311 176.094 -0.013 0.000 1.049 91 V CA 1.181 63.472 62.300 -0.014 0.000 1.024 91 V CB -0.450 31.361 31.823 -0.020 0.000 0.648 91 V HN 0.364 nan 8.190 nan 0.000 0.447 92 I N -0.170 120.393 120.570 -0.011 0.000 2.127 92 I HA -0.212 3.951 4.170 -0.012 0.000 0.241 92 I C 2.516 178.635 176.117 0.004 0.000 1.075 92 I CA 1.635 62.935 61.300 0.000 0.000 1.334 92 I CB -1.281 36.729 38.000 0.016 0.000 1.040 92 I HN 0.170 nan 8.210 nan 0.000 0.405 93 V N 1.181 121.089 119.914 -0.010 0.000 2.255 93 V HA -0.289 3.824 4.120 -0.012 0.000 0.247 93 V C 2.702 178.792 176.094 -0.007 0.000 1.051 93 V CA 1.708 63.996 62.300 -0.019 0.000 1.018 93 V CB -0.640 31.148 31.823 -0.058 0.000 0.641 93 V HN 0.336 nan 8.190 nan 0.000 0.445 94 L N -0.453 120.765 121.223 -0.008 0.000 2.043 94 L HA -0.264 4.069 4.340 -0.012 0.000 0.212 94 L C 2.575 179.446 176.870 0.002 0.000 1.075 94 L CA 1.956 56.795 54.840 -0.002 0.000 0.752 94 L CB -0.510 41.547 42.059 -0.004 0.000 0.891 94 L HN 0.437 nan 8.230 nan 0.000 0.432 95 E N -0.613 119.587 120.200 0.001 0.000 2.170 95 E HA -0.109 4.234 4.350 -0.012 0.000 0.191 95 E C 2.335 178.941 176.600 0.009 0.000 0.981 95 E CA 0.470 56.872 56.400 0.003 0.000 0.830 95 E CB 0.112 29.811 29.700 -0.002 0.000 0.775 95 E HN 0.439 nan 8.360 nan 0.000 0.470 96 L N 1.215 122.448 121.223 0.016 0.000 2.044 96 L HA -0.157 4.176 4.340 -0.012 0.000 0.205 96 L C 2.494 179.380 176.870 0.027 0.000 1.075 96 L CA 1.354 56.211 54.840 0.028 0.000 0.747 96 L CB -0.178 41.910 42.059 0.048 0.000 0.903 96 L HN 0.104 nan 8.230 nan 0.000 0.435 97 K N -0.124 120.291 120.400 0.024 0.000 2.262 97 K HA 0.173 4.486 4.320 -0.012 0.000 0.200 97 K C 0.702 177.307 176.600 0.010 0.000 1.049 97 K CA 0.660 56.958 56.287 0.018 0.000 0.979 97 K CB 0.063 32.576 32.500 0.023 0.000 0.773 97 K HN 0.144 nan 8.250 nan 0.000 0.474 98 G N 0.824 109.630 108.800 0.011 0.000 3.153 98 G HA2 -0.165 3.788 3.960 -0.012 0.000 0.686 98 G HA3 -0.165 3.788 3.960 -0.012 0.000 0.686 98 G C -0.621 174.288 174.900 0.016 0.000 0.995 98 G CA -0.227 44.879 45.100 0.010 0.000 0.783 98 G HN 0.269 nan 8.290 nan 0.000 0.551 104 M N 7.704 126.799 119.600 -0.842 0.000 2.084 104 M HA 0.373 4.846 4.480 -0.012 0.000 0.351 104 M C -0.786 174.862 176.300 -1.087 0.000 1.240 104 M CA -0.411 54.463 55.300 -0.710 0.000 1.083 104 M CB 0.385 32.746 32.600 -0.398 0.000 1.593 104 M HN 0.867 nan 8.290 nan 0.000 0.463 105 c N 6.697 124.902 118.600 -0.659 0.000 2.566 105 c HA 0.318 4.881 4.570 -0.012 0.000 0.393 105 c C -0.033 173.752 174.090 -0.508 0.000 1.309 105 c CA -0.203 55.846 56.329 -0.467 0.000 1.801 105 c CB -0.546 41.807 42.510 -0.262 0.000 2.493 105 c HN 0.887 nan 8.230 nan 0.000 0.575 106 E N 4.263 124.244 120.200 -0.365 0.000 2.175 106 E HA 0.394 4.737 4.350 -0.012 0.000 0.278 106 E C -1.178 175.281 176.600 -0.235 0.000 0.969 106 E CA -0.267 55.972 56.400 -0.267 0.000 0.796 106 E CB 1.294 30.927 29.700 -0.111 0.000 1.104 106 E HN 0.734 nan 8.360 nan 0.000 0.395 107 Y N 0.728 121.076 120.300 0.081 0.000 2.432 107 Y HA 0.473 5.014 4.550 -0.015 0.000 0.322 107 Y C 0.720 176.688 175.900 0.112 0.000 1.246 107 Y CA -0.798 57.383 58.100 0.135 0.000 1.268 107 Y CB 0.864 39.452 38.460 0.212 0.000 1.276 107 Y HN 0.551 nan 8.280 nan 0.000 0.499 108 A N 0.518 123.526 122.820 0.312 0.000 2.259 108 A HA 0.208 4.521 4.320 -0.012 0.000 0.278 108 A C 0.694 178.379 177.584 0.168 0.000 1.107 108 A CA -0.197 51.946 52.037 0.176 0.000 0.828 108 A CB 0.084 19.157 19.000 0.122 0.000 1.111 108 A HN 0.822 nan 8.150 nan 0.000 0.498 109 D N -0.306 120.156 120.400 0.103 0.000 2.137 109 D HA 0.007 4.640 4.640 -0.012 0.000 0.202 109 D C 0.064 176.393 176.300 0.048 0.000 0.970 109 D CA 0.953 55.002 54.000 0.082 0.000 0.837 109 D CB 0.061 40.895 40.800 0.056 0.000 0.981 109 D HN 0.516 nan 8.370 nan 0.000 0.475 110 E N 1.297 121.516 120.200 0.031 0.000 2.259 110 E HA 0.138 4.481 4.350 -0.012 0.000 0.281 110 E C 0.263 176.843 176.600 -0.032 0.000 1.037 110 E CA -0.029 56.370 56.400 -0.002 0.000 0.854 110 E CB 1.230 30.933 29.700 0.005 0.000 1.051 110 E HN 0.184 nan 8.360 nan 0.000 0.409 111 T N -0.359 114.134 114.554 -0.102 0.000 2.874 111 T HA 0.686 5.029 4.350 -0.012 0.000 0.281 111 T C 0.115 174.785 174.700 -0.050 0.000 0.994 111 T CA -0.871 61.121 62.100 -0.181 0.000 1.015 111 T CB 1.689 70.340 68.868 -0.360 0.000 1.028 111 T HN 0.434 nan 8.240 nan 0.000 0.523 112 A N 1.161 123.995 122.820 0.023 0.000 2.485 112 A HA 0.848 5.161 4.320 -0.012 0.000 0.292 112 A C 0.481 178.173 177.584 0.180 0.000 1.147 112 A CA -0.785 51.311 52.037 0.098 0.000 0.750 112 A CB 1.002 20.076 19.000 0.122 0.000 1.331 112 A HN 1.208 nan 8.150 nan 0.000 0.419 113 T N -1.331 113.315 114.554 0.153 0.000 2.849 113 T HA 0.392 4.735 4.350 -0.012 0.000 0.284 113 T C 1.292 176.073 174.700 0.135 0.000 1.004 113 T CA 0.106 62.316 62.100 0.184 0.000 1.021 113 T CB 0.544 69.484 68.868 0.120 0.000 1.013 113 T HN 0.665 nan 8.240 nan 0.000 0.527 114 I N 0.913 121.524 120.570 0.068 0.000 2.208 114 I HA -0.188 3.975 4.170 -0.012 0.000 0.245 114 I C 2.240 178.339 176.117 -0.030 0.000 1.097 114 I CA 1.487 62.642 61.300 -0.242 0.000 1.363 114 I CB -0.220 37.698 38.000 -0.136 0.000 1.051 114 I HN 0.601 nan 8.210 nan 0.000 0.413 115 V N 1.014 120.952 119.914 0.039 0.000 2.255 115 V HA -0.327 3.786 4.120 -0.012 0.000 0.247 115 V C 2.322 178.444 176.094 0.048 0.000 1.051 115 V CA 2.407 64.735 62.300 0.047 0.000 1.018 115 V CB -0.824 31.030 31.823 0.051 0.000 0.641 115 V HN 0.482 nan 8.190 nan 0.000 0.445 116 E N -0.563 119.672 120.200 0.059 0.000 2.058 116 E HA -0.254 4.089 4.350 -0.012 0.000 0.194 116 E C 1.996 178.631 176.600 0.057 0.000 0.997 116 E CA 1.752 58.182 56.400 0.049 0.000 0.801 116 E CB -0.341 29.395 29.700 0.059 0.000 0.746 116 E HN 0.587 nan 8.360 nan 0.000 0.450 117 F N 1.503 121.418 119.950 -0.058 0.000 2.043 117 F HA -0.273 4.244 4.527 -0.018 0.000 0.297 117 F C 1.951 177.782 175.800 0.052 0.000 1.118 117 F CA 1.662 59.641 58.000 -0.035 0.000 1.202 117 F CB -0.301 38.549 39.000 -0.249 0.000 0.965 117 F HN -0.079 nan 8.300 nan 0.000 0.482 118 L N 0.061 121.338 121.223 0.090 0.000 2.131 118 L HA -0.246 4.087 4.340 -0.012 0.000 0.210 118 L C 2.114 178.983 176.870 -0.002 0.000 1.092 118 L CA 1.820 56.681 54.840 0.036 0.000 0.759 118 L CB -0.957 41.160 42.059 0.097 0.000 0.903 118 L HN 0.265 nan 8.230 nan 0.000 0.435 119 N N -0.389 118.302 118.700 -0.014 0.000 2.084 119 N HA -0.226 4.507 4.740 -0.012 0.000 0.190 119 N C 1.919 177.389 175.510 -0.067 0.000 1.030 119 N CA 0.878 53.914 53.050 -0.022 0.000 0.849 119 N CB -0.038 38.438 38.487 -0.018 0.000 1.012 119 N HN 0.099 nan 8.380 nan 0.000 0.423 120 R N 0.396 120.800 120.500 -0.160 0.000 2.096 120 R HA -0.149 4.184 4.340 -0.012 0.000 0.240 120 R C 1.400 177.498 176.300 -0.335 0.000 1.139 120 R CA 1.771 57.687 56.100 -0.306 0.000 0.952 120 R CB -0.665 29.339 30.300 -0.494 0.000 0.854 120 R HN 0.405 nan 8.270 nan 0.000 0.436 121 W N -0.429 120.757 121.300 -0.190 0.000 2.518 121 W HA 0.133 4.798 4.660 0.009 0.000 0.273 121 W C 1.913 178.450 176.519 0.030 0.000 1.247 121 W CA 0.219 57.494 57.345 -0.117 0.000 1.288 121 W CB -0.049 29.237 29.460 -0.291 0.000 1.107 121 W HN 0.069 nan 8.180 nan 0.000 0.586 122 I N -0.363 120.309 120.570 0.170 0.000 2.315 122 I HA -0.264 3.899 4.170 -0.012 0.000 0.248 122 I C 2.231 178.408 176.117 0.099 0.000 1.117 122 I CA 1.270 62.644 61.300 0.123 0.000 1.404 122 I CB -0.660 37.379 38.000 0.064 0.000 1.071 122 I HN -0.117 nan 8.210 nan 0.000 0.419 123 T N 0.802 115.393 114.554 0.062 0.000 2.777 123 T HA -0.178 4.165 4.350 -0.012 0.000 0.266 123 T C 1.640 176.375 174.700 0.058 0.000 1.040 123 T CA 1.217 63.334 62.100 0.029 0.000 1.141 123 T CB -0.351 68.509 68.868 -0.014 0.000 0.868 123 T HN 0.286 nan 8.240 nan 0.000 0.444 124 F N 1.738 121.666 119.950 -0.036 0.000 2.043 124 F HA -0.258 4.259 4.527 -0.015 0.000 0.297 124 F C 2.450 178.291 175.800 0.067 0.000 1.121 124 F CA 1.282 59.287 58.000 0.008 0.000 1.199 124 F CB -0.864 38.179 39.000 0.072 0.000 0.968 124 F HN 0.174 nan 8.300 nan 0.000 0.478 125 C N 0.617 120.037 119.300 0.200 0.000 2.413 125 C HA -0.217 4.236 4.460 -0.012 0.000 0.277 125 C C 2.699 177.653 174.990 -0.059 0.000 1.265 125 C CA 1.394 60.447 59.018 0.058 0.000 1.752 125 C CB -1.478 26.368 27.740 0.177 0.000 1.998 125 C HN 0.606 nan 8.230 nan 0.000 0.489 126 Q N 0.065 119.847 119.800 -0.030 0.000 2.079 126 Q HA -0.169 4.164 4.340 -0.012 0.000 0.200 126 Q C 2.512 178.460 176.000 -0.087 0.000 0.974 126 Q CA 1.719 57.495 55.803 -0.045 0.000 0.840 126 Q CB -0.351 28.374 28.738 -0.022 0.000 0.898 126 Q HN 0.690 nan 8.270 nan 0.000 0.430 127 S N 0.350 115.975 115.700 -0.124 0.000 2.368 127 S HA -0.135 4.328 4.470 -0.012 0.000 0.225 127 S C 1.911 176.403 174.600 -0.179 0.000 1.030 127 S CA 0.878 58.993 58.200 -0.143 0.000 0.999 127 S CB -0.065 63.041 63.200 -0.156 0.000 0.844 127 S HN 0.230 nan 8.310 nan 0.000 0.459 128 I N 1.775 122.174 120.570 -0.284 0.000 2.202 128 I HA -0.096 4.067 4.170 -0.012 0.000 0.242 128 I C 2.285 178.318 176.117 -0.139 0.000 1.091 128 I CA 1.158 62.304 61.300 -0.257 0.000 1.368 128 I CB -1.423 36.345 38.000 -0.387 0.000 1.058 128 I HN 0.357 nan 8.210 nan 0.000 0.410 129 I N 0.417 120.920 120.570 -0.111 0.000 2.335 129 I HA -0.321 3.842 4.170 -0.012 0.000 0.251 129 I C 2.799 178.882 176.117 -0.057 0.000 1.129 129 I CA 1.371 62.632 61.300 -0.064 0.000 1.402 129 I CB -0.333 37.640 38.000 -0.045 0.000 1.069 129 I HN 0.232 nan 8.210 nan 0.000 0.424 130 S N 0.280 115.941 115.700 -0.065 0.000 2.359 130 S HA -0.142 4.321 4.470 -0.012 0.000 0.224 130 S C 1.467 176.038 174.600 -0.048 0.000 1.035 130 S CA 1.660 59.829 58.200 -0.052 0.000 1.018 130 S CB -0.594 62.574 63.200 -0.055 0.000 0.876 130 S HN 0.633 nan 8.310 nan 0.000 0.448 131 T N 0.000 114.519 114.554 -0.058 0.000 3.816 131 T HA 0.000 4.343 4.350 -0.012 0.000 0.228 131 T CA 0.000 62.071 62.100 -0.049 0.000 1.349 131 T CB 0.000 68.834 68.868 -0.057 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658