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 3elk_1_B DATA FIRST_RESID 8 DATA SEQUENCE ERILHGLITL YILKELVKRP XHGYELQKSX FETTGQALPX GSIYILLKTX DATA SEQUENCE KERGFVISES SVNEKGQQLT VYHITDAGKK FLXDHSQALQ LARKIIDDLL DATA SEQUENCE STVD 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.630 176.600 0.051 0.000 1.382 8 E CA 0.000 56.414 56.400 0.024 0.000 0.976 8 E CB 0.000 29.715 29.700 0.025 0.000 0.812 9 R N 1.088 121.610 120.500 0.036 0.000 2.120 9 R HA 0.112 4.451 4.340 -0.000 0.000 0.234 9 R C 2.182 178.543 176.300 0.101 0.000 1.123 9 R CA 2.055 58.192 56.100 0.061 0.000 0.975 9 R CB -0.943 29.379 30.300 0.037 0.000 0.866 9 R HN 0.817 nan 8.270 nan 0.000 0.446 10 I N 0.227 120.838 120.570 0.069 0.000 2.193 10 I HA -0.181 3.989 4.170 -0.000 0.000 0.240 10 I C 2.464 178.617 176.117 0.061 0.000 1.084 10 I CA 1.258 62.593 61.300 0.059 0.000 1.365 10 I CB -0.219 37.803 38.000 0.035 0.000 1.064 10 I HN 0.197 nan 8.210 nan 0.000 0.410 11 L N -0.138 121.119 121.223 0.056 0.000 2.093 11 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 11 L C 2.758 179.665 176.870 0.061 0.000 1.085 11 L CA 1.219 56.083 54.840 0.039 0.000 0.755 11 L CB -0.972 41.100 42.059 0.022 0.000 0.904 11 L HN 0.424 nan 8.230 nan 0.000 0.435 12 H N 0.448 119.522 119.070 0.008 0.000 2.352 12 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 12 H C 2.004 177.351 175.328 0.032 0.000 1.097 12 H CA 1.876 57.934 56.048 0.016 0.000 1.311 12 H CB 0.103 29.877 29.762 0.020 0.000 1.377 12 H HN 0.327 nan 8.280 nan 0.000 0.504 13 G N 0.902 109.754 108.800 0.087 0.000 2.402 13 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 13 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 13 G C 2.093 176.987 174.900 -0.009 0.000 1.162 13 G CA 0.593 45.721 45.100 0.048 0.000 0.777 13 G HN 0.357 nan 8.290 nan 0.000 0.539 14 L N 0.046 121.270 121.223 0.003 0.000 2.093 14 L HA 0.051 4.391 4.340 -0.000 0.000 0.208 14 L C 2.815 179.687 176.870 0.003 0.000 1.085 14 L CA 0.608 55.449 54.840 0.001 0.000 0.755 14 L CB -0.277 41.783 42.059 0.002 0.000 0.904 14 L HN 0.200 nan 8.230 nan 0.000 0.435 15 I N -0.829 119.722 120.570 -0.031 0.000 2.315 15 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 15 I C 2.462 178.571 176.117 -0.014 0.000 1.117 15 I CA 1.158 62.442 61.300 -0.027 0.000 1.404 15 I CB -0.491 37.464 38.000 -0.074 0.000 1.071 15 I HN 0.221 nan 8.210 nan 0.000 0.419 16 T N 1.566 116.061 114.554 -0.098 0.000 2.684 16 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 16 T C 1.953 176.642 174.700 -0.018 0.000 1.036 16 T CA 1.368 63.416 62.100 -0.087 0.000 1.148 16 T CB -0.295 68.499 68.868 -0.125 0.000 0.863 16 T HN 0.251 nan 8.240 nan 0.000 0.436 17 L N -0.458 120.762 121.223 -0.006 0.000 2.093 17 L HA -0.069 4.270 4.340 -0.000 0.000 0.208 17 L C 2.379 179.256 176.870 0.012 0.000 1.085 17 L CA 1.472 56.304 54.840 -0.012 0.000 0.755 17 L CB -0.622 41.408 42.059 -0.048 0.000 0.904 17 L HN 0.290 nan 8.230 nan 0.000 0.435 18 Y N 0.908 121.170 120.300 -0.063 0.000 2.181 18 Y HA -0.239 4.311 4.550 -0.000 0.000 0.288 18 Y C 2.404 178.269 175.900 -0.058 0.000 1.146 18 Y CA 1.448 59.513 58.100 -0.057 0.000 1.164 18 Y CB -0.140 38.284 38.460 -0.060 0.000 0.982 18 Y HN -0.009 nan 8.280 nan 0.000 0.515 19 I N -0.184 120.382 120.570 -0.005 0.000 2.163 19 I HA -0.365 3.805 4.170 -0.000 0.000 0.243 19 I C 2.356 178.388 176.117 -0.140 0.000 1.085 19 I CA 1.511 62.754 61.300 -0.095 0.000 1.347 19 I CB -0.523 37.453 38.000 -0.039 0.000 1.044 19 I HN 0.277 nan 8.210 nan 0.000 0.408 20 L N 0.563 121.732 121.223 -0.091 0.000 2.043 20 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 20 L C 2.695 179.502 176.870 -0.105 0.000 1.075 20 L CA 1.361 56.158 54.840 -0.072 0.000 0.752 20 L CB -0.746 41.285 42.059 -0.046 0.000 0.891 20 L HN 0.263 nan 8.230 nan 0.000 0.432 21 K N 0.186 120.493 120.400 -0.156 0.000 2.148 21 K HA -0.177 4.143 4.320 -0.000 0.000 0.204 21 K C 1.871 178.342 176.600 -0.215 0.000 1.050 21 K CA 1.357 57.541 56.287 -0.172 0.000 0.942 21 K CB 0.041 32.434 32.500 -0.177 0.000 0.724 21 K HN 0.282 nan 8.250 nan 0.000 0.446 22 E N 0.885 120.893 120.200 -0.319 0.000 2.072 22 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 22 E C 2.180 178.688 176.600 -0.152 0.000 0.985 22 E CA 0.738 56.969 56.400 -0.282 0.000 0.801 22 E CB -0.153 29.326 29.700 -0.368 0.000 0.750 22 E HN 0.335 nan 8.360 nan 0.000 0.452 23 L N 0.530 121.681 121.223 -0.120 0.000 2.201 23 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 23 L C 2.446 179.288 176.870 -0.047 0.000 1.105 23 L CA 0.279 55.080 54.840 -0.065 0.000 0.775 23 L CB -0.312 41.732 42.059 -0.025 0.000 0.913 23 L HN -0.032 nan 8.230 nan 0.000 0.440 24 V N 0.083 119.964 119.914 -0.054 0.000 2.332 24 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 24 V C 2.519 178.590 176.094 -0.038 0.000 1.055 24 V CA 1.730 64.008 62.300 -0.036 0.000 1.038 24 V CB -0.530 31.269 31.823 -0.041 0.000 0.651 24 V HN 0.443 nan 8.190 nan 0.000 0.450 25 K N 0.418 120.784 120.400 -0.057 0.000 2.001 25 K HA -0.126 4.194 4.320 -0.000 0.000 0.214 25 K C 0.906 177.480 176.600 -0.042 0.000 1.050 25 K CA 1.573 57.830 56.287 -0.050 0.000 0.934 25 K CB -0.059 32.403 32.500 -0.063 0.000 0.718 25 K HN 0.613 nan 8.250 nan 0.000 0.443 26 R N -0.982 119.485 120.500 -0.055 0.000 2.765 26 R HA 0.242 4.582 4.340 -0.000 0.000 0.277 26 R C -3.288 172.951 176.300 -0.102 0.000 1.028 26 R CA -1.503 54.560 56.100 -0.062 0.000 0.860 26 R CB 0.513 30.780 30.300 -0.055 0.000 1.270 26 R HN -0.205 nan 8.270 nan 0.000 0.484 30 G N 0.217 109.365 108.800 0.581 0.000 2.469 30 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.219 30 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.219 30 G C 1.263 176.236 174.900 0.121 0.000 1.150 30 G CA 1.481 46.739 45.100 0.262 0.000 0.763 30 G HN 0.629 nan 8.290 nan 0.000 0.561 31 Y N 1.433 121.831 120.300 0.163 0.000 2.224 31 Y HA -0.056 4.494 4.550 -0.000 0.000 0.289 31 Y C 2.741 178.683 175.900 0.071 0.000 1.146 31 Y CA 2.099 60.254 58.100 0.092 0.000 1.182 31 Y CB -0.021 38.505 38.460 0.110 0.000 0.983 31 Y HN 0.385 nan 8.280 nan 0.000 0.524 32 E N 0.186 120.521 120.200 0.225 0.000 2.072 32 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 32 E C 2.184 178.786 176.600 0.004 0.000 0.985 32 E CA 1.441 57.901 56.400 0.100 0.000 0.801 32 E CB -0.310 29.493 29.700 0.172 0.000 0.750 32 E HN 0.478 nan 8.360 nan 0.000 0.452 33 L N 1.046 122.280 121.223 0.019 0.000 2.042 33 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 33 L C 2.814 179.669 176.870 -0.026 0.000 1.076 33 L CA 1.414 56.255 54.840 0.003 0.000 0.749 33 L CB -0.413 41.625 42.059 -0.034 0.000 0.893 33 L HN 0.196 nan 8.230 nan 0.000 0.432 34 Q N 0.146 119.875 119.800 -0.117 0.000 2.096 34 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 34 Q C 2.233 178.123 176.000 -0.184 0.000 0.982 34 Q CA 1.600 57.300 55.803 -0.172 0.000 0.850 34 Q CB 0.130 28.735 28.738 -0.222 0.000 0.901 34 Q HN 0.429 nan 8.270 nan 0.000 0.422 35 K N 0.414 120.668 120.400 -0.244 0.000 2.057 35 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 35 K C 1.527 178.068 176.600 -0.099 0.000 1.050 35 K CA 0.817 56.969 56.287 -0.225 0.000 0.935 35 K CB -0.110 32.216 32.500 -0.290 0.000 0.715 35 K HN 0.241 nan 8.250 nan 0.000 0.439 39 E N 1.308 121.471 120.200 -0.063 0.000 2.013 39 E HA -0.170 4.179 4.350 -0.000 0.000 0.202 39 E C 2.072 178.645 176.600 -0.045 0.000 1.018 39 E CA 2.370 58.747 56.400 -0.038 0.000 0.834 39 E CB -1.035 28.657 29.700 -0.013 0.000 0.770 39 E HN 0.663 nan 8.360 nan 0.000 0.459 40 T N -0.332 114.191 114.554 -0.050 0.000 2.737 40 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 40 T C 1.937 176.580 174.700 -0.095 0.000 1.040 40 T CA 2.390 64.452 62.100 -0.064 0.000 1.142 40 T CB -0.534 68.278 68.868 -0.092 0.000 0.861 40 T HN 0.505 nan 8.240 nan 0.000 0.456 41 T N -0.874 113.605 114.554 -0.126 0.000 3.001 41 T HA 0.522 4.871 4.350 -0.000 0.000 0.251 41 T C 1.851 176.501 174.700 -0.083 0.000 1.040 41 T CA 0.804 62.831 62.100 -0.121 0.000 0.985 41 T CB -0.278 68.491 68.868 -0.165 0.000 1.011 41 T HN 0.502 nan 8.240 nan 0.000 0.509 42 G N -0.180 108.576 108.800 -0.072 0.000 2.216 42 G HA2 0.009 3.969 3.960 -0.000 0.000 0.269 42 G HA3 0.009 3.969 3.960 -0.000 0.000 0.269 42 G C 0.413 175.276 174.900 -0.062 0.000 0.981 42 G CA 1.318 46.385 45.100 -0.056 0.000 0.658 42 G HN 1.435 nan 8.290 nan 0.000 0.539 43 Q N -0.754 118.997 119.800 -0.081 0.000 2.274 43 Q HA 0.863 5.203 4.340 -0.000 0.000 0.256 43 Q C 0.026 175.969 176.000 -0.094 0.000 0.927 43 Q CA 0.351 56.102 55.803 -0.086 0.000 0.939 43 Q CB 1.531 30.207 28.738 -0.104 0.000 1.201 43 Q HN 2.107 nan 8.270 nan 0.000 0.426 44 A N 2.967 125.742 122.820 -0.075 0.000 2.293 44 A HA 0.637 4.957 4.320 -0.000 0.000 0.312 44 A C -0.787 176.760 177.584 -0.063 0.000 1.309 44 A CA -0.475 51.519 52.037 -0.072 0.000 0.839 44 A CB 0.505 19.472 19.000 -0.055 0.000 1.155 44 A HN 0.682 nan 8.150 nan 0.000 0.501 45 L N 3.613 124.791 121.223 -0.075 0.000 2.416 45 L HA 0.345 4.685 4.340 -0.000 0.000 0.272 45 L C -1.427 175.417 176.870 -0.045 0.000 1.161 45 L CA -0.940 53.861 54.840 -0.063 0.000 0.845 45 L CB -0.685 41.325 42.059 -0.082 0.000 1.119 45 L HN 0.515 nan 8.230 nan 0.000 0.464 49 S N 0.645 116.347 115.700 0.003 0.000 2.370 49 S HA -0.060 4.410 4.470 -0.000 0.000 0.226 49 S C 2.439 177.002 174.600 -0.061 0.000 1.033 49 S CA 0.903 59.096 58.200 -0.012 0.000 1.011 49 S CB -0.104 63.086 63.200 -0.017 0.000 0.852 49 S HN 0.344 nan 8.310 nan 0.000 0.457 50 I N 0.610 121.074 120.570 -0.177 0.000 2.163 50 I HA -0.173 3.997 4.170 -0.000 0.000 0.243 50 I C 2.028 177.974 176.117 -0.286 0.000 1.085 50 I CA 1.626 62.749 61.300 -0.295 0.000 1.347 50 I CB -1.418 36.317 38.000 -0.442 0.000 1.044 50 I HN 0.308 nan 8.210 nan 0.000 0.408 51 Y N 0.363 120.645 120.300 -0.030 0.000 2.293 51 Y HA -0.137 4.413 4.550 -0.000 0.000 0.291 51 Y C 2.609 178.504 175.900 -0.008 0.000 1.137 51 Y CA 0.609 58.696 58.100 -0.022 0.000 1.202 51 Y CB -0.623 37.863 38.460 0.043 0.000 0.990 51 Y HN 0.066 nan 8.280 nan 0.000 0.537 52 I N -0.527 120.122 120.570 0.132 0.000 2.252 52 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 52 I C 2.301 178.460 176.117 0.069 0.000 1.102 52 I CA 1.411 62.769 61.300 0.097 0.000 1.385 52 I CB -1.012 37.038 38.000 0.084 0.000 1.064 52 I HN 0.286 nan 8.210 nan 0.000 0.414 53 L N 0.006 121.248 121.223 0.032 0.000 2.056 53 L HA -0.211 4.128 4.340 -0.000 0.000 0.207 53 L C 2.619 179.476 176.870 -0.021 0.000 1.078 53 L CA 1.145 55.988 54.840 0.006 0.000 0.749 53 L CB -0.316 41.701 42.059 -0.070 0.000 0.901 53 L HN 0.200 nan 8.230 nan 0.000 0.433 54 L N -0.254 120.932 121.223 -0.062 0.000 2.083 54 L HA -0.275 4.065 4.340 -0.000 0.000 0.209 54 L C 2.658 179.544 176.870 0.027 0.000 1.083 54 L CA 1.367 56.148 54.840 -0.098 0.000 0.752 54 L CB -0.492 41.350 42.059 -0.361 0.000 0.899 54 L HN 0.253 nan 8.230 nan 0.000 0.433 55 K N -0.441 120.002 120.400 0.071 0.000 2.057 55 K HA -0.098 4.221 4.320 -0.000 0.000 0.207 55 K C 0.952 177.573 176.600 0.035 0.000 1.049 55 K CA 1.067 57.404 56.287 0.082 0.000 0.931 55 K CB -0.049 32.504 32.500 0.088 0.000 0.714 55 K HN 0.219 nan 8.250 nan 0.000 0.440 59 E N 1.804 121.944 120.200 -0.099 0.000 2.110 59 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 59 E C 1.573 178.041 176.600 -0.220 0.000 0.988 59 E CA 1.146 57.474 56.400 -0.119 0.000 0.804 59 E CB 0.056 29.706 29.700 -0.084 0.000 0.745 59 E HN 0.159 nan 8.360 nan 0.000 0.458 60 R N -0.708 119.559 120.500 -0.390 0.000 2.307 60 R HA 0.042 4.382 4.340 -0.000 0.000 0.199 60 R C 1.121 176.933 176.300 -0.813 0.000 1.000 60 R CA 0.569 56.230 56.100 -0.732 0.000 1.023 60 R CB 0.349 29.903 30.300 -1.244 0.000 0.908 60 R HN 0.264 nan 8.270 nan 0.000 0.473 61 G N 0.324 108.851 108.800 -0.455 0.000 2.136 61 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.242 61 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.242 61 G C 0.394 175.295 174.900 0.001 0.000 0.989 61 G CA -0.062 44.929 45.100 -0.181 0.000 0.682 61 G HN 0.265 nan 8.290 nan 0.000 0.522 62 F N -0.192 119.722 119.950 -0.060 0.000 2.473 62 F HA 0.446 4.973 4.527 -0.000 0.000 0.294 62 F C 1.372 177.170 175.800 -0.003 0.000 1.103 62 F CA -0.318 57.646 58.000 -0.061 0.000 1.442 62 F CB 0.105 39.009 39.000 -0.160 0.000 1.097 62 F HN 0.124 nan 8.300 nan 0.000 0.547 63 V N 1.624 121.649 119.914 0.186 0.000 2.925 63 V HA 0.475 4.595 4.120 -0.000 0.000 0.311 63 V C -0.234 175.952 176.094 0.154 0.000 1.104 63 V CA -1.300 61.108 62.300 0.179 0.000 0.954 63 V CB 2.990 34.928 31.823 0.193 0.000 1.022 63 V HN 0.045 nan 8.190 nan 0.000 0.427 64 I N 0.876 121.551 120.570 0.176 0.000 3.002 64 I HA 0.999 5.169 4.170 -0.000 0.000 0.310 64 I C -0.300 175.910 176.117 0.156 0.000 1.087 64 I CA -0.554 60.821 61.300 0.125 0.000 1.017 64 I CB 2.553 40.579 38.000 0.045 0.000 1.226 64 I HN 0.682 nan 8.210 nan 0.000 0.443 65 S N 1.577 117.302 115.700 0.041 0.000 2.595 65 S HA 0.771 5.241 4.470 -0.000 0.000 0.281 65 S C -1.050 173.503 174.600 -0.078 0.000 1.117 65 S CA -0.657 57.481 58.200 -0.102 0.000 0.873 65 S CB 2.082 65.071 63.200 -0.351 0.000 1.108 65 S HN 0.912 nan 8.310 nan 0.000 0.477 66 E N 0.391 120.544 120.200 -0.078 0.000 2.408 66 E HA 0.661 5.011 4.350 -0.000 0.000 0.275 66 E C -1.270 175.298 176.600 -0.052 0.000 0.935 66 E CA -1.047 55.320 56.400 -0.054 0.000 0.775 66 E CB 1.616 31.297 29.700 -0.032 0.000 1.277 66 E HN 0.422 nan 8.360 nan 0.000 0.455 67 S N 0.810 116.488 115.700 -0.036 0.000 2.562 67 S HA 0.504 4.974 4.470 -0.000 0.000 0.275 67 S C -0.663 173.940 174.600 0.005 0.000 1.281 67 S CA -0.551 57.636 58.200 -0.021 0.000 1.045 67 S CB 0.898 64.085 63.200 -0.023 0.000 0.962 67 S HN 0.560 nan 8.310 nan 0.000 0.503 68 S N 1.508 117.223 115.700 0.025 0.000 2.614 68 S HA 0.480 4.950 4.470 -0.000 0.000 0.288 68 S C -0.633 173.986 174.600 0.033 0.000 1.137 68 S CA -0.775 57.449 58.200 0.040 0.000 0.992 68 S CB 1.183 64.430 63.200 0.078 0.000 1.026 68 S HN 0.508 nan 8.310 nan 0.000 0.486 69 V N 4.074 123.999 119.914 0.019 0.000 2.637 69 V HA 0.377 4.497 4.120 -0.000 0.000 0.296 69 V C 0.137 176.239 176.094 0.014 0.000 1.046 69 V CA 0.039 62.343 62.300 0.008 0.000 1.066 69 V CB 0.325 32.149 31.823 0.003 0.000 0.968 69 V HN 1.100 nan 8.190 nan 0.000 0.483 70 N N 4.116 122.816 118.700 0.001 0.000 2.776 70 N HA 0.286 5.026 4.740 -0.000 0.000 0.319 70 N C 0.524 176.030 175.510 -0.007 0.000 1.316 70 N CA -0.403 52.646 53.050 -0.003 0.000 0.890 70 N CB 0.381 38.853 38.487 -0.025 0.000 1.165 70 N HN 0.486 nan 8.380 nan 0.000 0.596 71 E N -0.774 119.420 120.200 -0.010 0.000 2.265 71 E HA -0.039 4.311 4.350 -0.000 0.000 0.196 71 E C 0.470 177.063 176.600 -0.013 0.000 0.996 71 E CA 1.212 57.606 56.400 -0.009 0.000 0.832 71 E CB 0.013 29.707 29.700 -0.010 0.000 0.756 71 E HN 0.427 nan 8.360 nan 0.000 0.491 72 K N -1.176 119.213 120.400 -0.018 0.000 2.358 72 K HA 0.246 4.566 4.320 -0.000 0.000 0.200 72 K C 0.775 177.365 176.600 -0.018 0.000 1.030 72 K CA 0.593 56.869 56.287 -0.019 0.000 1.097 72 K CB 1.343 33.828 32.500 -0.025 0.000 0.862 72 K HN 0.202 nan 8.250 nan 0.000 0.534 73 G N 2.075 110.865 108.800 -0.016 0.000 2.132 73 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.234 73 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.234 73 G C -0.191 174.698 174.900 -0.018 0.000 0.989 73 G CA -0.077 45.015 45.100 -0.014 0.000 0.676 73 G HN 0.364 nan 8.290 nan 0.000 0.522 74 Q N 0.042 119.827 119.800 -0.024 0.000 2.293 74 Q HA 0.461 4.801 4.340 -0.000 0.000 0.251 74 Q C -0.029 175.954 176.000 -0.028 0.000 0.930 74 Q CA -0.206 55.579 55.803 -0.031 0.000 0.893 74 Q CB 0.757 29.469 28.738 -0.043 0.000 1.215 74 Q HN 0.221 nan 8.270 nan 0.000 0.425 75 Q N 2.658 122.441 119.800 -0.029 0.000 2.349 75 Q HA 0.316 4.655 4.340 -0.000 0.000 0.254 75 Q C -0.653 175.328 176.000 -0.031 0.000 0.980 75 Q CA 0.021 55.810 55.803 -0.024 0.000 0.924 75 Q CB 0.574 29.297 28.738 -0.024 0.000 1.209 75 Q HN 0.517 nan 8.270 nan 0.000 0.445 76 L N 1.301 122.515 121.223 -0.015 0.000 2.360 76 L HA 0.525 4.865 4.340 -0.000 0.000 0.271 76 L C 0.422 177.315 176.870 0.039 0.000 1.057 76 L CA -0.593 54.242 54.840 -0.008 0.000 0.803 76 L CB 1.344 43.386 42.059 -0.029 0.000 1.207 76 L HN 0.357 nan 8.230 nan 0.000 0.445 77 T N 1.328 115.919 114.554 0.061 0.000 2.824 77 T HA 0.512 4.862 4.350 -0.000 0.000 0.280 77 T C -0.318 174.411 174.700 0.048 0.000 0.995 77 T CA -0.394 61.691 62.100 -0.024 0.000 1.009 77 T CB 2.028 70.813 68.868 -0.138 0.000 0.955 77 T HN 0.194 nan 8.240 nan 0.000 0.452 78 V N 3.630 123.470 119.914 -0.124 0.000 2.495 78 V HA 0.450 4.570 4.120 -0.000 0.000 0.298 78 V C -1.194 174.731 176.094 -0.281 0.000 1.031 78 V CA -0.941 61.265 62.300 -0.157 0.000 0.871 78 V CB 1.231 32.970 31.823 -0.141 0.000 0.988 78 V HN 0.806 nan 8.190 nan 0.000 0.432 79 Y N 3.355 123.643 120.300 -0.021 0.000 2.361 79 Y HA 0.582 5.132 4.550 -0.000 0.000 0.332 79 Y C 0.583 176.403 175.900 -0.133 0.000 1.101 79 Y CA -0.473 57.644 58.100 0.029 0.000 1.137 79 Y CB 1.252 39.745 38.460 0.054 0.000 1.207 79 Y HN 0.572 nan 8.280 nan 0.000 0.463 80 H N 3.396 122.550 119.070 0.139 0.000 2.600 80 H HA 0.368 4.924 4.556 -0.000 0.000 0.357 80 H C -0.768 174.615 175.328 0.090 0.000 1.106 80 H CA -0.912 55.183 56.048 0.079 0.000 1.193 80 H CB 2.897 32.679 29.762 0.034 0.000 1.594 80 H HN 0.590 nan 8.280 nan 0.000 0.526 81 I N 2.651 123.321 120.570 0.166 0.000 2.638 81 I HA 0.018 4.188 4.170 -0.000 0.000 0.286 81 I C 0.786 176.977 176.117 0.123 0.000 1.088 81 I CA 0.004 61.377 61.300 0.123 0.000 1.397 81 I CB 0.930 38.970 38.000 0.066 0.000 1.414 81 I HN 0.701 nan 8.210 nan 0.000 0.566 82 T N 1.548 116.173 114.554 0.118 0.000 2.910 82 T HA 0.256 4.606 4.350 -0.000 0.000 0.279 82 T C 0.689 175.441 174.700 0.087 0.000 0.989 82 T CA -0.654 61.506 62.100 0.100 0.000 0.968 82 T CB 1.137 70.072 68.868 0.112 0.000 1.135 82 T HN 0.521 nan 8.240 nan 0.000 0.562 83 D N 0.261 120.706 120.400 0.076 0.000 2.144 83 D HA 0.017 4.657 4.640 -0.000 0.000 0.200 83 D C 2.327 178.679 176.300 0.086 0.000 0.978 83 D CA 1.498 55.538 54.000 0.066 0.000 0.833 83 D CB -0.730 40.102 40.800 0.054 0.000 0.961 83 D HN 0.696 nan 8.370 nan 0.000 0.470 84 A N 0.814 123.707 122.820 0.122 0.000 1.883 84 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 84 A C 2.392 180.074 177.584 0.163 0.000 1.186 84 A CA 2.185 54.331 52.037 0.182 0.000 0.624 84 A CB -1.146 18.002 19.000 0.246 0.000 0.822 84 A HN 0.305 nan 8.150 nan 0.000 0.444 85 G N -0.339 108.550 108.800 0.149 0.000 2.440 85 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 85 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 85 G C 1.672 176.559 174.900 -0.023 0.000 1.154 85 G CA 1.154 46.243 45.100 -0.019 0.000 0.767 85 G HN 0.590 nan 8.290 nan 0.000 0.552 86 K N 0.196 120.613 120.400 0.028 0.000 2.063 86 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 86 K C 2.447 179.061 176.600 0.024 0.000 1.048 86 K CA 1.407 57.706 56.287 0.020 0.000 0.928 86 K CB -0.142 32.374 32.500 0.026 0.000 0.713 86 K HN 0.279 nan 8.250 nan 0.000 0.442 87 K N 0.428 120.857 120.400 0.047 0.000 2.057 87 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 87 K C 2.026 178.663 176.600 0.063 0.000 1.050 87 K CA 0.991 57.309 56.287 0.052 0.000 0.935 87 K CB -0.154 32.391 32.500 0.075 0.000 0.715 87 K HN 0.012 nan 8.250 nan 0.000 0.439 88 F N 1.824 121.703 119.950 -0.119 0.000 2.069 88 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 88 F C 1.029 176.788 175.800 -0.068 0.000 1.113 88 F CA 0.849 58.748 58.000 -0.169 0.000 1.214 88 F CB -0.332 38.284 39.000 -0.641 0.000 0.978 88 F HN 0.051 nan 8.300 nan 0.000 0.474 92 H N 0.428 119.346 119.070 -0.254 0.000 2.524 92 H HA 0.192 4.747 4.556 -0.000 0.000 0.280 92 H C 1.887 177.130 175.328 -0.140 0.000 1.018 92 H CA 0.927 56.833 56.048 -0.236 0.000 1.165 92 H CB 0.380 29.948 29.762 -0.324 0.000 1.411 92 H HN 0.060 nan 8.280 nan 0.000 0.569 93 S N 0.351 116.023 115.700 -0.047 0.000 2.356 93 S HA -0.309 4.161 4.470 -0.000 0.000 0.223 93 S C 2.021 176.597 174.600 -0.040 0.000 1.032 93 S CA 1.441 59.620 58.200 -0.034 0.000 1.005 93 S CB -0.210 62.968 63.200 -0.036 0.000 0.867 93 S HN 0.721 nan 8.310 nan 0.000 0.449 94 Q N 1.395 121.156 119.800 -0.064 0.000 2.230 94 Q HA 0.263 4.603 4.340 -0.000 0.000 0.202 94 Q C 2.170 178.139 176.000 -0.052 0.000 0.963 94 Q CA 0.996 56.765 55.803 -0.056 0.000 0.866 94 Q CB -0.603 28.097 28.738 -0.063 0.000 0.931 94 Q HN 0.616 nan 8.270 nan 0.000 0.452 95 A N 1.362 124.139 122.820 -0.072 0.000 1.969 95 A HA -0.036 4.283 4.320 -0.000 0.000 0.218 95 A C 2.099 179.677 177.584 -0.011 0.000 1.169 95 A CA 0.953 52.960 52.037 -0.050 0.000 0.635 95 A CB -0.526 18.433 19.000 -0.069 0.000 0.810 95 A HN 0.397 nan 8.150 nan 0.000 0.445 96 L N -1.249 119.972 121.223 -0.004 0.000 2.072 96 L HA -0.170 4.170 4.340 -0.000 0.000 0.205 96 L C 2.803 179.672 176.870 -0.002 0.000 1.079 96 L CA 1.370 56.213 54.840 0.006 0.000 0.752 96 L CB -0.376 41.688 42.059 0.009 0.000 0.906 96 L HN 0.372 nan 8.230 nan 0.000 0.436 97 Q N 0.368 120.163 119.800 -0.009 0.000 2.050 97 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 97 Q C 2.039 178.033 176.000 -0.009 0.000 0.980 97 Q CA 1.758 57.555 55.803 -0.010 0.000 0.840 97 Q CB -0.503 28.226 28.738 -0.015 0.000 0.898 97 Q HN 0.316 nan 8.270 nan 0.000 0.424 98 L N 0.242 121.458 121.223 -0.012 0.000 2.017 98 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 98 L C 2.060 178.927 176.870 -0.004 0.000 1.073 98 L CA 2.386 57.221 54.840 -0.010 0.000 0.745 98 L CB -1.353 40.698 42.059 -0.014 0.000 0.894 98 L HN 0.220 nan 8.230 nan 0.000 0.432 99 A N -0.394 122.426 122.820 -0.000 0.000 1.908 99 A HA -0.286 4.033 4.320 -0.000 0.000 0.218 99 A C 2.536 180.121 177.584 0.002 0.000 1.181 99 A CA 1.931 53.971 52.037 0.005 0.000 0.627 99 A CB -0.681 18.326 19.000 0.011 0.000 0.818 99 A HN 0.531 nan 8.150 nan 0.000 0.445 100 R N -0.121 120.379 120.500 0.000 0.000 2.096 100 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 100 R C 2.083 178.382 176.300 -0.002 0.000 1.127 100 R CA 1.930 58.030 56.100 -0.001 0.000 0.968 100 R CB -0.223 30.076 30.300 -0.002 0.000 0.861 100 R HN 0.541 nan 8.270 nan 0.000 0.440 101 K N -0.011 120.387 120.400 -0.003 0.000 2.057 101 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 101 K C 2.071 178.670 176.600 -0.002 0.000 1.050 101 K CA 1.646 57.931 56.287 -0.003 0.000 0.935 101 K CB -0.110 32.387 32.500 -0.005 0.000 0.715 101 K HN 0.220 nan 8.250 nan 0.000 0.439 102 I N 0.970 121.540 120.570 -0.001 0.000 2.179 102 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 102 I C 2.200 178.317 176.117 -0.000 0.000 1.088 102 I CA 1.289 62.588 61.300 -0.000 0.000 1.357 102 I CB -0.303 37.698 38.000 0.001 0.000 1.051 102 I HN 0.090 nan 8.210 nan 0.000 0.409 103 I N 0.687 121.257 120.570 -0.000 0.000 2.208 103 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 103 I C 2.047 178.163 176.117 -0.002 0.000 1.097 103 I CA 1.386 62.685 61.300 -0.001 0.000 1.363 103 I CB -0.505 37.494 38.000 -0.001 0.000 1.051 103 I HN 0.219 nan 8.210 nan 0.000 0.413 104 D N 0.554 120.952 120.400 -0.003 0.000 2.117 104 D HA -0.219 4.421 4.640 -0.000 0.000 0.197 104 D C 1.775 178.074 176.300 -0.003 0.000 0.987 104 D CA 1.437 55.436 54.000 -0.003 0.000 0.829 104 D CB -0.366 40.432 40.800 -0.003 0.000 0.961 104 D HN 0.334 nan 8.370 nan 0.000 0.460 105 D N -0.203 120.195 120.400 -0.002 0.000 2.097 105 D HA -0.100 4.539 4.640 -0.000 0.000 0.195 105 D C 2.193 178.492 176.300 -0.002 0.000 0.989 105 D CA 0.731 54.730 54.000 -0.002 0.000 0.827 105 D CB -0.118 40.681 40.800 -0.002 0.000 0.966 105 D HN 0.103 nan 8.370 nan 0.000 0.456 106 L N -0.159 121.063 121.223 -0.002 0.000 2.017 106 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 106 L C 2.557 179.426 176.870 -0.002 0.000 1.073 106 L CA 0.741 55.581 54.840 -0.001 0.000 0.745 106 L CB -0.312 41.747 42.059 -0.001 0.000 0.894 106 L HN 0.202 nan 8.230 nan 0.000 0.432 107 L N -0.769 120.452 121.223 -0.003 0.000 2.156 107 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 107 L C 2.710 179.578 176.870 -0.003 0.000 1.095 107 L CA 1.298 56.136 54.840 -0.004 0.000 0.770 107 L CB -0.387 41.669 42.059 -0.005 0.000 0.914 107 L HN 0.393 nan 8.230 nan 0.000 0.439 108 S N -2.116 113.582 115.700 -0.003 0.000 2.470 108 S HA -0.079 4.391 4.470 -0.000 0.000 0.225 108 S C 1.609 176.207 174.600 -0.003 0.000 1.006 108 S CA 0.930 59.128 58.200 -0.003 0.000 0.934 108 S CB -0.196 63.002 63.200 -0.003 0.000 0.778 108 S HN 0.529 nan 8.310 nan 0.000 0.517 109 T N -2.034 112.519 114.554 -0.002 0.000 3.016 109 T HA 0.357 4.707 4.350 -0.000 0.000 0.271 109 T C 0.180 174.879 174.700 -0.002 0.000 0.968 109 T CA -0.223 61.876 62.100 -0.002 0.000 0.891 109 T CB -0.186 68.681 68.868 -0.002 0.000 1.149 109 T HN 0.085 nan 8.240 nan 0.000 0.524 110 V N 3.943 123.856 119.914 -0.002 0.000 2.485 110 V HA 0.429 4.549 4.120 -0.000 0.000 0.287 110 V C 0.009 176.102 176.094 -0.002 0.000 1.022 110 V CA 0.314 62.613 62.300 -0.002 0.000 1.067 110 V CB 0.448 32.270 31.823 -0.002 0.000 0.967 110 V HN 0.662 nan 8.190 nan 0.000 0.479 111 D N 0.000 120.399 120.400 -0.002 0.000 6.856 111 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 111 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 111 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 111 D HN 0.000 nan 8.370 nan 0.000 0.683