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 1zr8_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.680 174.600 0.134 0.000 1.055 1 S CA 0.000 58.233 58.200 0.056 0.000 1.107 1 S CB 0.000 63.204 63.200 0.006 0.000 0.593 2 L N 1.059 122.390 121.223 0.180 0.000 2.197 2 L HA -0.049 4.290 4.340 -0.002 0.000 0.215 2 L C 2.249 179.231 176.870 0.188 0.000 1.095 2 L CA 1.436 56.426 54.840 0.251 0.000 0.764 2 L CB -1.125 41.061 42.059 0.213 0.000 0.897 2 L HN 0.718 nan 8.230 nan 0.000 0.436 3 L N -1.092 120.191 121.223 0.100 0.000 2.056 3 L HA -0.164 4.175 4.340 -0.002 0.000 0.207 3 L C 2.484 179.394 176.870 0.066 0.000 1.078 3 L CA 1.465 56.342 54.840 0.062 0.000 0.749 3 L CB -1.175 40.895 42.059 0.018 0.000 0.901 3 L HN 0.276 nan 8.230 nan 0.000 0.433 4 E N -0.716 119.493 120.200 0.016 0.000 2.072 4 E HA -0.184 4.165 4.350 -0.002 0.000 0.190 4 E C 1.924 178.663 176.600 0.231 0.000 0.982 4 E CA 0.683 57.110 56.400 0.045 0.000 0.803 4 E CB -0.379 29.072 29.700 -0.415 0.000 0.755 4 E HN 0.209 nan 8.360 nan 0.000 0.453 5 F N 1.139 121.143 119.950 0.089 0.000 2.102 5 F HA -0.058 4.468 4.527 -0.001 0.000 0.298 5 F C 2.183 178.027 175.800 0.073 0.000 1.105 5 F CA 1.759 59.833 58.000 0.122 0.000 1.239 5 F CB -0.914 38.193 39.000 0.179 0.000 0.991 5 F HN 0.070 nan 8.300 nan 0.000 0.474 6 G N -0.154 108.674 108.800 0.047 0.000 2.440 6 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.218 6 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.218 6 G C 1.846 176.723 174.900 -0.038 0.000 1.154 6 G CA 0.921 45.979 45.100 -0.070 0.000 0.767 6 G HN 0.388 nan 8.290 nan 0.000 0.552 7 K N -0.403 120.026 120.400 0.050 0.000 2.103 7 K HA 0.105 4.424 4.320 -0.002 0.000 0.204 7 K C 2.448 179.106 176.600 0.098 0.000 1.052 7 K CA 0.750 57.086 56.287 0.082 0.000 0.945 7 K CB -0.210 32.370 32.500 0.134 0.000 0.722 7 K HN 0.343 nan 8.250 nan 0.000 0.443 8 M N 0.867 120.524 119.600 0.095 0.000 2.086 8 M HA -0.194 4.285 4.480 -0.002 0.000 0.261 8 M C 1.760 178.033 176.300 -0.046 0.000 1.067 8 M CA 1.302 56.614 55.300 0.020 0.000 1.116 8 M CB -0.001 32.562 32.600 -0.062 0.000 1.348 8 M HN 0.099 nan 8.290 nan 0.000 0.407 9 I N 0.271 120.750 120.570 -0.151 0.000 2.163 9 I HA -0.281 3.888 4.170 -0.002 0.000 0.243 9 I C 2.416 178.483 176.117 -0.084 0.000 1.085 9 I CA 1.243 62.422 61.300 -0.202 0.000 1.347 9 I CB -1.741 36.019 38.000 -0.401 0.000 1.044 9 I HN 0.376 nan 8.210 nan 0.000 0.408 10 L N 1.353 122.546 121.223 -0.051 0.000 1.989 10 L HA -0.216 4.123 4.340 -0.002 0.000 0.211 10 L C 2.478 179.351 176.870 0.004 0.000 1.071 10 L CA 1.900 56.733 54.840 -0.012 0.000 0.749 10 L CB -0.847 41.212 42.059 -0.001 0.000 0.890 10 L HN 0.285 nan 8.230 nan 0.000 0.431 11 E N -0.854 119.360 120.200 0.023 0.000 2.058 11 E HA -0.278 4.071 4.350 -0.002 0.000 0.194 11 E C 2.089 178.704 176.600 0.026 0.000 0.997 11 E CA 1.422 57.845 56.400 0.039 0.000 0.801 11 E CB -0.126 29.624 29.700 0.082 0.000 0.746 11 E HN 0.512 nan 8.360 nan 0.000 0.450 12 E N -0.018 120.191 120.200 0.015 0.000 2.046 12 E HA -0.118 4.231 4.350 -0.002 0.000 0.190 12 E C 2.146 178.754 176.600 0.014 0.000 0.982 12 E CA 1.945 58.352 56.400 0.012 0.000 0.800 12 E CB 0.048 29.747 29.700 -0.001 0.000 0.756 12 E HN 0.341 nan 8.360 nan 0.000 0.449 13 T N -3.555 111.006 114.554 0.012 0.000 3.015 13 T HA 0.431 4.780 4.350 -0.002 0.000 0.250 13 T C 0.985 175.677 174.700 -0.012 0.000 1.057 13 T CA 0.385 62.495 62.100 0.017 0.000 1.066 13 T CB 0.284 69.189 68.868 0.061 0.000 0.959 13 T HN 0.347 nan 8.240 nan 0.000 0.488 17 L N 2.580 123.782 121.223 -0.035 0.000 2.361 17 L HA 0.166 4.505 4.340 -0.002 0.000 0.278 17 L C 1.528 178.413 176.870 0.025 0.000 1.113 17 L CA 0.113 54.949 54.840 -0.007 0.000 0.849 17 L CB 1.126 43.178 42.059 -0.012 0.000 1.155 17 L HN 0.978 nan 8.230 nan 0.000 0.452 18 A N 5.454 128.299 122.820 0.042 0.000 1.958 18 A HA -0.111 4.208 4.320 -0.002 0.000 0.221 18 A C 0.990 178.627 177.584 0.087 0.000 1.178 18 A CA 1.279 53.374 52.037 0.096 0.000 0.642 18 A CB -0.477 18.494 19.000 -0.048 0.000 0.816 18 A HN 0.613 nan 8.150 nan 0.000 0.453 19 I N 0.256 120.858 120.570 0.053 0.000 2.339 19 I HA 0.244 4.413 4.170 -0.002 0.000 0.290 19 I C -1.803 174.331 176.117 0.029 0.000 0.994 19 I CA -1.725 59.608 61.300 0.055 0.000 1.191 19 I CB 2.159 40.195 38.000 0.060 0.000 1.343 19 I HN 0.087 nan 8.210 nan 0.000 0.458 20 P HA 0.194 nan 4.420 nan 0.000 0.272 20 P C 0.743 178.065 177.300 0.037 0.000 1.408 20 P CA 0.025 63.153 63.100 0.048 0.000 0.996 20 P CB 0.737 32.467 31.700 0.049 0.000 1.481 21 S N -0.486 115.187 115.700 -0.045 0.000 2.402 21 S HA -0.066 4.403 4.470 -0.002 0.000 0.229 21 S C 0.688 175.099 174.600 -0.315 0.000 1.021 21 S CA 1.067 59.157 58.200 -0.183 0.000 0.974 21 S CB -0.568 62.355 63.200 -0.462 0.000 0.800 21 S HN 0.287 nan 8.310 nan 0.000 0.484 22 Y N 0.344 120.618 120.300 -0.044 0.000 2.660 22 Y HA 0.283 4.831 4.550 -0.004 0.000 0.254 22 Y C 1.706 177.634 175.900 0.047 0.000 1.176 22 Y CA -0.300 57.731 58.100 -0.115 0.000 1.195 22 Y CB 0.311 38.535 38.460 -0.392 0.000 1.190 22 Y HN 0.277 nan 8.280 nan 0.000 0.535 23 S N -1.983 113.840 115.700 0.205 0.000 2.578 23 S HA 0.121 4.590 4.470 -0.002 0.000 0.228 23 S C 0.742 175.476 174.600 0.223 0.000 1.022 23 S CA 0.338 58.669 58.200 0.218 0.000 0.967 23 S CB -0.044 63.263 63.200 0.177 0.000 0.914 23 S HN 0.113 nan 8.310 nan 0.000 0.515 24 S N 0.027 115.857 115.700 0.218 0.000 2.828 24 S HA 0.381 4.849 4.470 -0.002 0.000 0.240 24 S C -0.901 173.834 174.600 0.225 0.000 0.912 24 S CA -0.623 57.702 58.200 0.209 0.000 1.100 24 S CB -0.630 62.666 63.200 0.160 0.000 1.271 24 S HN 0.417 nan 8.310 nan 0.000 0.476 25 Y N 2.293 122.650 120.300 0.095 0.000 2.341 25 Y HA 0.601 5.151 4.550 -0.001 0.000 0.337 25 Y C 1.037 176.945 175.900 0.013 0.000 1.014 25 Y CA 1.012 59.130 58.100 0.031 0.000 1.111 25 Y CB 0.896 39.330 38.460 -0.043 0.000 1.194 25 Y HN 0.718 nan 8.280 nan 0.000 0.462 26 G N 2.957 111.590 108.800 -0.279 0.000 2.594 26 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.297 26 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.297 26 G C 0.760 175.629 174.900 -0.052 0.000 1.273 26 G CA 0.281 45.160 45.100 -0.367 0.000 0.974 26 G HN 0.871 nan 8.290 nan 0.000 0.552 27 c N -1.447 117.125 118.600 -0.046 0.000 2.735 27 c HA 0.459 5.028 4.570 -0.002 0.000 0.271 27 c C 1.942 175.837 174.090 -0.326 0.000 1.281 27 c CA 1.234 57.495 56.329 -0.113 0.000 1.719 27 c CB -0.932 41.485 42.510 -0.156 0.000 2.024 27 c HN 0.501 nan 8.230 nan 0.000 0.566 28 Y N -1.462 118.916 120.300 0.131 0.000 2.452 28 Y HA 0.247 4.796 4.550 -0.002 0.000 0.262 28 Y C 1.402 177.425 175.900 0.206 0.000 1.089 28 Y CA -0.330 57.871 58.100 0.168 0.000 1.262 28 Y CB -0.186 38.402 38.460 0.213 0.000 1.236 28 Y HN 0.058 nan 8.280 nan 0.000 0.512 29 c N 2.639 121.456 118.600 0.363 0.000 2.459 29 c HA 0.596 5.165 4.570 -0.002 0.000 0.358 29 c C 1.190 175.465 174.090 0.309 0.000 1.162 29 c CA 0.494 57.039 56.329 0.361 0.000 1.559 29 c CB -1.693 41.044 42.510 0.379 0.000 2.132 29 c HN 0.812 nan 8.230 nan 0.000 0.536 30 G N 3.004 111.988 108.800 0.305 0.000 2.447 30 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.220 30 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.220 30 G C -0.766 174.313 174.900 0.298 0.000 1.261 30 G CA -0.641 44.640 45.100 0.301 0.000 1.000 30 G HN 0.694 nan 8.290 nan 0.000 0.515 31 W N 2.102 123.482 121.300 0.132 0.000 2.417 31 W HA 0.472 5.131 4.660 -0.003 0.000 0.332 31 W C 0.882 177.445 176.519 0.074 0.000 1.413 31 W CA 2.416 59.822 57.345 0.103 0.000 1.299 31 W CB 0.050 29.561 29.460 0.084 0.000 1.304 31 W HN 1.888 nan 8.180 nan 0.000 0.565 32 G N 2.480 111.064 108.800 -0.361 0.000 2.345 32 G HA2 0.452 4.411 3.960 -0.002 0.000 0.310 32 G HA3 0.452 4.411 3.960 -0.002 0.000 0.310 32 G C -0.601 174.128 174.900 -0.283 0.000 1.476 32 G CA -0.338 44.558 45.100 -0.340 0.000 0.978 32 G HN 1.155 nan 8.290 nan 0.000 0.656 33 G N 0.048 108.663 108.800 -0.308 0.000 4.494 33 G HA2 0.542 4.501 3.960 -0.002 0.000 0.238 33 G HA3 0.542 4.501 3.960 -0.002 0.000 0.238 33 G C -0.628 174.200 174.900 -0.120 0.000 3.102 33 G CA -0.187 44.833 45.100 -0.133 0.000 0.616 33 G HN 0.533 nan 8.290 nan 0.000 0.237 34 K N 0.016 120.160 120.400 -0.426 0.000 2.532 34 K HA 0.764 5.083 4.320 -0.002 0.000 0.265 34 K C 0.418 176.936 176.600 -0.137 0.000 0.948 34 K CA -0.099 56.102 56.287 -0.143 0.000 0.842 34 K CB 2.939 35.378 32.500 -0.102 0.000 1.392 34 K HN 1.361 nan 8.250 nan 0.000 0.436 35 G N 0.584 109.414 108.800 0.051 0.000 2.681 35 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.220 35 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.220 35 G C -0.806 174.176 174.900 0.137 0.000 1.353 35 G CA -0.777 44.360 45.100 0.061 0.000 0.872 35 G HN 0.455 nan 8.290 nan 0.000 0.557 36 T N 3.356 117.942 114.554 0.054 0.000 2.771 36 T HA 0.570 4.919 4.350 -0.002 0.000 0.291 36 T C -2.175 172.534 174.700 0.016 0.000 0.954 36 T CA -0.427 61.666 62.100 -0.013 0.000 1.045 36 T CB 1.547 70.387 68.868 -0.047 0.000 0.917 36 T HN 0.515 nan 8.240 nan 0.000 0.484 37 P HA 0.117 nan 4.420 nan 0.000 0.264 37 P C 0.738 177.962 177.300 -0.127 0.000 1.193 37 P CA -0.364 62.732 63.100 -0.007 0.000 0.763 37 P CB 0.617 32.244 31.700 -0.122 0.000 0.810 38 K N 1.899 122.146 120.400 -0.256 0.000 2.148 38 K HA -0.036 4.283 4.320 -0.002 0.000 0.204 38 K C 0.735 177.090 176.600 -0.409 0.000 1.050 38 K CA 1.562 57.568 56.287 -0.469 0.000 0.942 38 K CB -0.451 31.401 32.500 -1.080 0.000 0.724 38 K HN 0.675 nan 8.250 nan 0.000 0.446 39 D N -3.213 117.002 120.400 -0.308 0.000 2.838 39 D HA 0.269 4.908 4.640 -0.002 0.000 0.334 39 D C 0.650 176.927 176.300 -0.038 0.000 1.315 39 D CA -0.024 53.888 54.000 -0.147 0.000 0.917 39 D CB 0.158 40.879 40.800 -0.132 0.000 1.435 39 D HN -0.147 nan 8.370 nan 0.000 0.517 40 A N -0.123 122.704 122.820 0.013 0.000 1.883 40 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 40 A C 1.995 179.630 177.584 0.085 0.000 1.186 40 A CA 2.886 54.948 52.037 0.042 0.000 0.624 40 A CB -1.491 17.543 19.000 0.056 0.000 0.822 40 A HN 0.634 nan 8.150 nan 0.000 0.444 41 T N -0.361 114.259 114.554 0.110 0.000 2.720 41 T HA -0.158 4.191 4.350 -0.002 0.000 0.268 41 T C 1.713 176.534 174.700 0.201 0.000 1.037 41 T CA 1.725 63.920 62.100 0.157 0.000 1.144 41 T CB -0.417 68.405 68.868 -0.077 0.000 0.864 41 T HN 0.558 nan 8.240 nan 0.000 0.444 42 D N 0.578 121.080 120.400 0.170 0.000 2.178 42 D HA -0.022 4.617 4.640 -0.002 0.000 0.202 42 D C 2.347 178.752 176.300 0.176 0.000 0.974 42 D CA 0.798 54.925 54.000 0.211 0.000 0.841 42 D CB -0.039 40.812 40.800 0.086 0.000 0.953 42 D HN 0.255 nan 8.370 nan 0.000 0.478 43 R N -0.586 119.968 120.500 0.091 0.000 2.115 43 R HA -0.038 4.301 4.340 -0.002 0.000 0.230 43 R C 2.499 178.860 176.300 0.102 0.000 1.111 43 R CA 0.904 57.041 56.100 0.063 0.000 0.976 43 R CB -0.438 29.866 30.300 0.007 0.000 0.870 43 R HN 0.292 nan 8.270 nan 0.000 0.445 44 c N -0.206 118.450 118.600 0.094 0.000 2.413 44 c HA -0.157 4.412 4.570 -0.002 0.000 0.276 44 c C 2.876 176.976 174.090 0.016 0.000 1.248 44 c CA 0.341 56.666 56.329 -0.007 0.000 1.742 44 c CB -0.830 41.631 42.510 -0.081 0.000 2.017 44 c HN 0.610 nan 8.230 nan 0.000 0.481 45 c N -0.275 118.442 118.600 0.196 0.000 2.457 45 c HA -0.064 4.505 4.570 -0.002 0.000 0.278 45 c C 2.404 176.593 174.090 0.164 0.000 1.309 45 c CA 0.617 57.099 56.329 0.256 0.000 1.735 45 c CB -1.611 41.141 42.510 0.404 0.000 1.992 45 c HN 0.669 nan 8.230 nan 0.000 0.493 46 F N 1.957 121.857 119.950 -0.084 0.000 2.069 46 F HA -0.165 4.361 4.527 -0.002 0.000 0.298 46 F C 2.240 177.905 175.800 -0.225 0.000 1.113 46 F CA 1.901 59.670 58.000 -0.385 0.000 1.214 46 F CB -0.679 37.947 39.000 -0.622 0.000 0.978 46 F HN 0.033 nan 8.300 nan 0.000 0.474 47 V N 0.543 120.343 119.914 -0.188 0.000 2.392 47 V HA -0.346 3.773 4.120 -0.002 0.000 0.249 47 V C 2.593 178.521 176.094 -0.277 0.000 1.059 47 V CA 2.338 64.484 62.300 -0.256 0.000 1.051 47 V CB -1.114 30.653 31.823 -0.093 0.000 0.658 47 V HN 0.550 nan 8.190 nan 0.000 0.455 48 H N -0.065 118.817 119.070 -0.313 0.000 2.321 48 H HA -0.196 4.359 4.556 -0.002 0.000 0.300 48 H C 2.212 177.259 175.328 -0.469 0.000 1.087 48 H CA 2.108 57.913 56.048 -0.405 0.000 1.319 48 H CB 0.051 29.585 29.762 -0.380 0.000 1.379 48 H HN 0.394 nan 8.280 nan 0.000 0.501 49 D N 0.018 120.199 120.400 -0.366 0.000 2.116 49 D HA -0.152 4.487 4.640 -0.002 0.000 0.193 49 D C 2.560 178.652 176.300 -0.346 0.000 0.998 49 D CA 1.346 55.153 54.000 -0.321 0.000 0.836 49 D CB -0.640 40.062 40.800 -0.163 0.000 0.951 49 D HN 0.355 nan 8.370 nan 0.000 0.449 50 c N -0.199 118.118 118.600 -0.473 0.000 2.413 50 c HA -0.152 4.417 4.570 -0.002 0.000 0.276 50 c C 3.051 176.985 174.090 -0.260 0.000 1.248 50 c CA 0.251 56.338 56.329 -0.402 0.000 1.742 50 c CB -1.026 41.169 42.510 -0.526 0.000 2.017 50 c HN 0.513 nan 8.230 nan 0.000 0.481 51 c N -0.220 118.212 118.600 -0.281 0.000 2.432 51 c HA -0.138 4.431 4.570 -0.002 0.000 0.277 51 c C 2.653 176.691 174.090 -0.086 0.000 1.249 51 c CA 1.007 57.218 56.329 -0.196 0.000 1.725 51 c CB -1.496 40.873 42.510 -0.236 0.000 2.028 51 c HN 0.653 nan 8.230 nan 0.000 0.477 52 Y N 1.177 121.273 120.300 -0.341 0.000 2.274 52 Y HA 0.026 4.574 4.550 -0.003 0.000 0.290 52 Y C 2.678 178.464 175.900 -0.191 0.000 1.145 52 Y CA 1.278 59.209 58.100 -0.282 0.000 1.203 52 Y CB -1.478 36.789 38.460 -0.321 0.000 0.984 52 Y HN 0.446 nan 8.280 nan 0.000 0.533 53 G N -0.272 108.510 108.800 -0.031 0.000 2.470 53 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.220 53 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.220 53 G C 1.456 176.319 174.900 -0.062 0.000 1.121 53 G CA 0.651 45.715 45.100 -0.059 0.000 0.766 53 G HN 0.308 nan 8.290 nan 0.000 0.553 54 N N 0.226 118.885 118.700 -0.068 0.000 2.461 54 N HA 0.065 4.804 4.740 -0.002 0.000 0.188 54 N C 0.450 175.924 175.510 -0.060 0.000 1.134 54 N CA 0.342 53.354 53.050 -0.064 0.000 0.878 54 N CB 0.261 38.707 38.487 -0.069 0.000 0.972 54 N HN 0.299 nan 8.380 nan 0.000 0.456 55 L N 0.837 122.021 121.223 -0.066 0.000 2.637 55 L HA 0.420 4.759 4.340 -0.002 0.000 0.241 55 L C -2.433 174.391 176.870 -0.077 0.000 1.398 55 L CA -1.559 53.234 54.840 -0.078 0.000 0.895 55 L CB 1.081 43.074 42.059 -0.110 0.000 1.183 55 L HN -0.298 nan 8.230 nan 0.000 0.497 68 P HA -0.094 nan 4.420 nan 0.000 0.216 68 P C 1.233 178.426 177.300 -0.179 0.000 1.150 68 P CA 1.275 64.106 63.100 -0.449 0.000 0.837 68 P CB 0.548 31.448 31.700 -1.333 0.000 0.786 69 K N -0.614 119.737 120.400 -0.081 0.000 2.155 69 K HA -0.022 4.297 4.320 -0.002 0.000 0.203 69 K C 1.946 178.576 176.600 0.050 0.000 1.052 69 K CA 1.741 58.060 56.287 0.054 0.000 0.948 69 K CB -0.156 32.398 32.500 0.089 0.000 0.728 69 K HN 0.238 nan 8.250 nan 0.000 0.448 70 S N -0.624 115.085 115.700 0.015 0.000 2.520 70 S HA 0.038 4.507 4.470 -0.002 0.000 0.219 70 S C 0.266 174.872 174.600 0.011 0.000 1.028 70 S CA -0.444 57.767 58.200 0.019 0.000 0.921 70 S CB 0.255 63.465 63.200 0.017 0.000 0.844 70 S HN 0.020 nan 8.310 nan 0.000 0.495 71 D N 2.630 123.034 120.400 0.006 0.000 2.317 71 D HA 0.271 4.910 4.640 -0.002 0.000 0.252 71 D C -0.339 175.987 176.300 0.043 0.000 1.174 71 D CA -0.045 53.967 54.000 0.021 0.000 0.866 71 D CB 0.652 41.461 40.800 0.015 0.000 1.127 71 D HN 0.250 nan 8.370 nan 0.000 0.467 72 R N 3.038 123.548 120.500 0.018 0.000 2.357 72 R HA 0.357 4.696 4.340 -0.002 0.000 0.296 72 R C -0.456 175.865 176.300 0.036 0.000 1.052 72 R CA -0.611 55.465 56.100 -0.040 0.000 0.988 72 R CB 0.858 31.127 30.300 -0.051 0.000 1.025 72 R HN 0.463 nan 8.270 nan 0.000 0.469 73 Y N -0.890 119.452 120.300 0.072 0.000 2.659 73 Y HA 0.627 5.179 4.550 0.003 0.000 0.333 73 Y C -0.763 175.203 175.900 0.110 0.000 1.064 73 Y CA -1.483 56.664 58.100 0.078 0.000 1.141 73 Y CB 1.131 39.639 38.460 0.080 0.000 1.316 73 Y HN 0.080 nan 8.280 nan 0.000 0.509 74 K N 1.354 121.970 120.400 0.361 0.000 2.259 74 K HA 0.418 4.737 4.320 -0.002 0.000 0.252 74 K C -1.742 175.088 176.600 0.384 0.000 0.936 74 K CA -0.712 55.713 56.287 0.231 0.000 0.810 74 K CB 2.357 34.916 32.500 0.099 0.000 1.143 74 K HN 0.958 nan 8.250 nan 0.000 0.427 75 Y N -1.001 119.413 120.300 0.191 0.000 2.571 75 Y HA 0.562 5.112 4.550 0.001 0.000 0.341 75 Y C -1.005 174.953 175.900 0.097 0.000 1.076 75 Y CA -1.242 56.954 58.100 0.159 0.000 1.029 75 Y CB 1.405 40.002 38.460 0.229 0.000 1.308 75 Y HN 0.555 nan 8.280 nan 0.000 0.461 76 K N 1.751 122.248 120.400 0.162 0.000 2.378 76 K HA 0.768 5.087 4.320 -0.002 0.000 0.244 76 K C -1.343 175.359 176.600 0.170 0.000 1.039 76 K CA -1.348 54.968 56.287 0.048 0.000 0.863 76 K CB 2.438 34.954 32.500 0.026 0.000 1.326 76 K HN 0.799 nan 8.250 nan 0.000 0.460 77 R N 1.063 121.624 120.500 0.102 0.000 2.409 77 R HA 0.316 4.655 4.340 -0.002 0.000 0.313 77 R C -1.125 175.213 176.300 0.063 0.000 0.953 77 R CA -0.942 55.225 56.100 0.111 0.000 0.849 77 R CB 1.935 32.306 30.300 0.118 0.000 1.171 77 R HN 0.330 nan 8.270 nan 0.000 0.458 78 V N 5.211 125.159 119.914 0.057 0.000 2.284 78 V HA 0.071 4.190 4.120 -0.002 0.000 0.260 78 V C 0.409 176.523 176.094 0.033 0.000 1.084 78 V CA -0.260 62.063 62.300 0.038 0.000 0.894 78 V CB -0.149 31.694 31.823 0.033 0.000 1.119 78 V HN 0.867 nan 8.190 nan 0.000 0.484 79 N N 4.171 122.888 118.700 0.029 0.000 1.347 79 N HA -0.229 4.510 4.740 -0.002 0.000 0.148 79 N C 1.574 177.103 175.510 0.033 0.000 0.780 79 N CA 2.165 55.231 53.050 0.026 0.000 1.015 79 N CB -1.390 37.109 38.487 0.020 0.000 1.262 79 N HN 0.676 nan 8.380 nan 0.000 0.496 80 G N -0.542 108.275 108.800 0.029 0.000 2.838 80 G HA2 0.448 4.407 3.960 -0.002 0.000 0.210 80 G HA3 0.448 4.407 3.960 -0.002 0.000 0.210 80 G C 0.288 175.212 174.900 0.040 0.000 1.153 80 G CA 0.907 46.027 45.100 0.034 0.000 0.778 80 G HN 0.809 nan 8.290 nan 0.000 0.539 81 A N 0.338 123.181 122.820 0.038 0.000 2.440 81 A HA 0.568 4.887 4.320 -0.002 0.000 0.251 81 A C -0.025 177.596 177.584 0.062 0.000 1.089 81 A CA -0.256 51.803 52.037 0.037 0.000 0.779 81 A CB 0.258 19.274 19.000 0.027 0.000 1.022 81 A HN 0.240 nan 8.150 nan 0.000 0.492 82 I N 2.520 123.120 120.570 0.051 0.000 2.371 82 I HA 0.270 4.439 4.170 -0.002 0.000 0.290 82 I C -0.617 175.543 176.117 0.072 0.000 1.028 82 I CA -0.188 61.159 61.300 0.079 0.000 1.345 82 I CB 1.355 39.348 38.000 -0.011 0.000 1.407 82 I HN 0.271 nan 8.210 nan 0.000 0.501 83 V N 6.173 126.164 119.914 0.127 0.000 2.407 83 V HA 0.211 4.330 4.120 -0.002 0.000 0.291 83 V C -0.174 176.000 176.094 0.133 0.000 1.018 83 V CA -0.722 61.633 62.300 0.093 0.000 0.842 83 V CB 1.435 33.303 31.823 0.076 0.000 0.996 83 V HN 0.805 nan 8.190 nan 0.000 0.426 84 c N 4.914 123.559 118.600 0.075 0.000 2.629 84 c HA 0.241 4.810 4.570 -0.002 0.000 0.410 84 c C 1.007 175.144 174.090 0.078 0.000 1.339 84 c CA -0.563 55.812 56.329 0.077 0.000 1.810 84 c CB -0.926 41.560 42.510 -0.040 0.000 2.549 84 c HN 0.776 nan 8.230 nan 0.000 0.589 85 E N 2.047 122.318 120.200 0.119 0.000 2.374 85 E HA 0.153 4.502 4.350 -0.002 0.000 0.260 85 E C 0.068 176.705 176.600 0.062 0.000 1.101 85 E CA -0.353 56.097 56.400 0.083 0.000 0.907 85 E CB 1.023 30.776 29.700 0.089 0.000 1.014 85 E HN 0.588 nan 8.360 nan 0.000 0.427 89 T N -1.357 113.210 114.554 0.023 0.000 2.788 89 T HA 0.432 4.781 4.350 -0.002 0.000 0.287 89 T C 1.720 176.418 174.700 -0.002 0.000 1.007 89 T CA 1.103 63.208 62.100 0.009 0.000 1.005 89 T CB 1.352 70.225 68.868 0.008 0.000 1.012 89 T HN 1.248 nan 8.240 nan 0.000 0.530 90 S N -0.646 115.047 115.700 -0.011 0.000 2.370 90 S HA -0.145 4.324 4.470 -0.002 0.000 0.226 90 S C 2.148 176.728 174.600 -0.033 0.000 1.033 90 S CA 1.355 59.541 58.200 -0.022 0.000 1.011 90 S CB -1.081 62.105 63.200 -0.023 0.000 0.852 90 S HN 0.780 nan 8.310 nan 0.000 0.457 91 c N 1.261 119.842 118.600 -0.031 0.000 2.432 91 c HA 0.003 4.572 4.570 -0.002 0.000 0.277 91 c C 2.638 176.703 174.090 -0.042 0.000 1.249 91 c CA 1.074 57.376 56.329 -0.044 0.000 1.725 91 c CB -1.457 41.029 42.510 -0.040 0.000 2.028 91 c HN 0.703 nan 8.230 nan 0.000 0.477 92 E N 0.769 120.966 120.200 -0.005 0.000 2.077 92 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 92 E C 1.877 178.443 176.600 -0.057 0.000 0.989 92 E CA 1.208 57.630 56.400 0.036 0.000 0.800 92 E CB -0.160 29.600 29.700 0.099 0.000 0.746 92 E HN 0.598 nan 8.360 nan 0.000 0.452 93 N N 0.734 119.401 118.700 -0.055 0.000 2.084 93 N HA -0.140 4.599 4.740 -0.002 0.000 0.190 93 N C 1.716 177.144 175.510 -0.136 0.000 1.030 93 N CA 1.123 54.118 53.050 -0.091 0.000 0.849 93 N CB -0.238 38.218 38.487 -0.052 0.000 1.012 93 N HN 0.133 nan 8.380 nan 0.000 0.423 94 R N -0.011 120.424 120.500 -0.109 0.000 2.092 94 R HA 0.054 4.393 4.340 -0.002 0.000 0.231 94 R C 1.891 178.108 176.300 -0.140 0.000 1.119 94 R CA 0.630 56.663 56.100 -0.111 0.000 0.970 94 R CB -0.207 30.041 30.300 -0.086 0.000 0.864 94 R HN 0.121 nan 8.270 nan 0.000 0.440 95 I N 0.377 120.850 120.570 -0.162 0.000 2.252 95 I HA -0.296 3.873 4.170 -0.002 0.000 0.245 95 I C 2.544 178.488 176.117 -0.289 0.000 1.102 95 I CA 0.951 62.153 61.300 -0.164 0.000 1.385 95 I CB -0.733 37.197 38.000 -0.117 0.000 1.064 95 I HN 0.252 nan 8.210 nan 0.000 0.414 96 c N 0.838 119.060 118.600 -0.631 0.000 2.413 96 c HA -0.169 4.400 4.570 -0.002 0.000 0.276 96 c C 2.818 176.657 174.090 -0.419 0.000 1.248 96 c CA 0.973 56.709 56.329 -0.988 0.000 1.742 96 c CB -0.961 40.923 42.510 -1.043 0.000 2.017 96 c HN 0.462 nan 8.230 nan 0.000 0.481 97 E N -0.176 119.866 120.200 -0.263 0.000 2.110 97 E HA -0.156 4.193 4.350 -0.002 0.000 0.193 97 E C 2.287 178.810 176.600 -0.129 0.000 0.988 97 E CA 1.466 57.769 56.400 -0.163 0.000 0.804 97 E CB -0.697 28.930 29.700 -0.122 0.000 0.745 97 E HN 0.765 nan 8.360 nan 0.000 0.458 98 c N 1.306 119.840 118.600 -0.110 0.000 2.432 98 c HA -0.128 4.441 4.570 -0.002 0.000 0.277 98 c C 2.275 176.344 174.090 -0.036 0.000 1.249 98 c CA 0.691 56.975 56.329 -0.075 0.000 1.725 98 c CB -0.739 41.747 42.510 -0.040 0.000 2.028 98 c HN 0.398 nan 8.230 nan 0.000 0.477 99 D N 0.589 120.955 120.400 -0.056 0.000 2.097 99 D HA -0.130 4.509 4.640 -0.002 0.000 0.197 99 D C 2.123 178.420 176.300 -0.004 0.000 0.984 99 D CA 1.096 55.048 54.000 -0.079 0.000 0.826 99 D CB -0.551 40.269 40.800 0.033 0.000 0.973 99 D HN 0.540 nan 8.370 nan 0.000 0.460 100 K N 0.890 121.242 120.400 -0.080 0.000 2.044 100 K HA -0.188 4.131 4.320 -0.002 0.000 0.210 100 K C 2.005 178.543 176.600 -0.103 0.000 1.049 100 K CA 1.652 57.877 56.287 -0.103 0.000 0.927 100 K CB -0.132 32.293 32.500 -0.125 0.000 0.713 100 K HN 0.044 nan 8.250 nan 0.000 0.443 101 A N 0.993 123.747 122.820 -0.110 0.000 1.902 101 A HA -0.102 4.217 4.320 -0.002 0.000 0.217 101 A C 2.379 179.841 177.584 -0.203 0.000 1.181 101 A CA 1.970 53.930 52.037 -0.127 0.000 0.623 101 A CB -0.900 18.033 19.000 -0.112 0.000 0.818 101 A HN 0.545 nan 8.150 nan 0.000 0.443 102 A N -0.194 122.475 122.820 -0.253 0.000 1.902 102 A HA 0.155 4.474 4.320 -0.002 0.000 0.217 102 A C 2.499 179.650 177.584 -0.722 0.000 1.181 102 A CA 2.110 53.812 52.037 -0.559 0.000 0.623 102 A CB -0.994 17.631 19.000 -0.625 0.000 0.818 102 A HN 1.073 nan 8.150 nan 0.000 0.443 103 A N -0.134 122.504 122.820 -0.303 0.000 1.933 103 A HA -0.048 4.271 4.320 -0.002 0.000 0.218 103 A C 2.008 179.517 177.584 -0.125 0.000 1.175 103 A CA 1.591 53.527 52.037 -0.168 0.000 0.628 103 A CB -0.438 18.518 19.000 -0.073 0.000 0.814 103 A HN 0.412 nan 8.150 nan 0.000 0.444 104 I N -0.613 119.878 120.570 -0.132 0.000 2.252 104 I HA -0.206 3.963 4.170 -0.002 0.000 0.245 104 I C 2.749 178.818 176.117 -0.080 0.000 1.102 104 I CA 1.034 62.286 61.300 -0.080 0.000 1.385 104 I CB -1.611 36.344 38.000 -0.074 0.000 1.064 104 I HN 0.530 nan 8.210 nan 0.000 0.414 105 c N 1.067 119.569 118.600 -0.165 0.000 2.432 105 c HA -0.221 4.348 4.570 -0.002 0.000 0.277 105 c C 2.916 176.992 174.090 -0.023 0.000 1.249 105 c CA 0.558 56.804 56.329 -0.139 0.000 1.725 105 c CB -1.148 41.220 42.510 -0.237 0.000 2.028 105 c HN 0.367 nan 8.230 nan 0.000 0.477 106 F N 1.476 121.385 119.950 -0.069 0.000 2.095 106 F HA -0.045 4.480 4.527 -0.003 0.000 0.298 106 F C 2.535 178.338 175.800 0.006 0.000 1.104 106 F CA 1.969 59.942 58.000 -0.045 0.000 1.232 106 F CB -1.306 37.546 39.000 -0.247 0.000 0.987 106 F HN 0.233 nan 8.300 nan 0.000 0.475 107 R N 0.684 121.279 120.500 0.160 0.000 2.096 107 R HA -0.180 4.159 4.340 -0.002 0.000 0.235 107 R C 2.080 178.424 176.300 0.073 0.000 1.127 107 R CA 1.575 57.730 56.100 0.091 0.000 0.968 107 R CB -0.660 29.666 30.300 0.044 0.000 0.861 107 R HN 0.383 nan 8.270 nan 0.000 0.440 108 Q N -0.463 119.373 119.800 0.060 0.000 2.297 108 Q HA -0.011 4.328 4.340 -0.002 0.000 0.204 108 Q C 0.286 176.327 176.000 0.067 0.000 0.962 108 Q CA 1.176 57.007 55.803 0.047 0.000 0.879 108 Q CB 0.270 29.021 28.738 0.023 0.000 0.947 108 Q HN 0.412 nan 8.270 nan 0.000 0.462 109 N N -0.321 118.442 118.700 0.106 0.000 2.235 109 N HA 0.096 4.835 4.740 -0.002 0.000 0.231 109 N C 0.809 176.408 175.510 0.149 0.000 1.177 109 N CA -0.008 53.114 53.050 0.121 0.000 0.874 109 N CB 0.600 39.167 38.487 0.133 0.000 1.097 109 N HN 0.262 nan 8.380 nan 0.000 0.518 110 L N 1.225 122.526 121.223 0.129 0.000 2.127 110 L HA -0.224 4.115 4.340 -0.002 0.000 0.211 110 L C 2.015 178.954 176.870 0.115 0.000 1.089 110 L CA 1.475 56.381 54.840 0.111 0.000 0.757 110 L CB -0.397 41.692 42.059 0.050 0.000 0.899 110 L HN 0.376 nan 8.230 nan 0.000 0.434 111 N N -1.155 117.600 118.700 0.093 0.000 2.272 111 N HA -0.199 4.540 4.740 -0.002 0.000 0.185 111 N C 1.274 176.848 175.510 0.107 0.000 1.014 111 N CA 1.594 54.694 53.050 0.083 0.000 0.870 111 N CB -0.360 38.164 38.487 0.062 0.000 0.975 111 N HN 0.330 nan 8.380 nan 0.000 0.433 112 T N -4.550 110.084 114.554 0.132 0.000 3.054 112 T HA 0.036 4.385 4.350 -0.002 0.000 0.255 112 T C 0.112 174.935 174.700 0.204 0.000 1.035 112 T CA -0.716 61.469 62.100 0.142 0.000 0.941 112 T CB -0.599 68.337 68.868 0.114 0.000 1.026 112 T HN 0.281 nan 8.240 nan 0.000 0.533 113 Y N 3.028 123.382 120.300 0.091 0.000 2.721 113 Y HA 0.382 4.932 4.550 0.000 0.000 0.329 113 Y C 0.224 176.237 175.900 0.187 0.000 1.211 113 Y CA -0.343 57.824 58.100 0.112 0.000 1.512 113 Y CB 0.283 38.725 38.460 -0.030 0.000 1.249 113 Y HN 0.205 nan 8.280 nan 0.000 0.549 114 S N 5.996 121.743 115.700 0.079 0.000 2.552 114 S HA 0.309 4.778 4.470 -0.002 0.000 0.314 114 S C 0.537 175.103 174.600 -0.058 0.000 1.099 114 S CA -0.896 57.347 58.200 0.072 0.000 1.070 114 S CB 0.906 64.135 63.200 0.048 0.000 0.998 114 S HN 0.873 nan 8.310 nan 0.000 0.474 115 K N 3.006 123.431 120.400 0.041 0.000 2.360 115 K HA -0.128 4.191 4.320 -0.002 0.000 0.201 115 K C 1.850 178.385 176.600 -0.109 0.000 1.046 115 K CA 1.246 57.554 56.287 0.035 0.000 0.940 115 K CB -0.075 32.471 32.500 0.076 0.000 0.748 115 K HN 0.725 nan 8.250 nan 0.000 0.465 116 K N -0.180 120.080 120.400 -0.234 0.000 2.442 116 K HA -0.137 4.182 4.320 -0.002 0.000 0.198 116 K C 0.713 177.045 176.600 -0.446 0.000 1.042 116 K CA 1.207 57.291 56.287 -0.338 0.000 0.958 116 K CB 0.010 32.253 32.500 -0.428 0.000 0.766 116 K HN 0.090 nan 8.250 nan 0.000 0.474 117 Y N 1.007 121.071 120.300 -0.394 0.000 2.458 117 Y HA 0.318 4.866 4.550 -0.002 0.000 0.256 117 Y C 0.525 176.103 175.900 -0.537 0.000 1.159 117 Y CA -0.446 57.258 58.100 -0.661 0.000 1.261 117 Y CB 0.095 37.730 38.460 -1.374 0.000 1.119 117 Y HN -0.046 nan 8.280 nan 0.000 0.524 118 M N 0.592 120.087 119.600 -0.174 0.000 2.238 118 M HA 0.100 4.579 4.480 -0.002 0.000 0.347 118 M C 0.550 176.883 176.300 0.054 0.000 1.173 118 M CA 0.239 55.535 55.300 -0.006 0.000 1.147 118 M CB 0.498 33.133 32.600 0.059 0.000 1.547 118 M HN 0.173 nan 8.290 nan 0.000 0.455 119 L N 1.527 122.807 121.223 0.095 0.000 3.717 119 L HA -0.273 4.066 4.340 -0.002 0.000 0.414 119 L C -0.461 176.480 176.870 0.119 0.000 1.228 119 L CA 0.017 54.917 54.840 0.099 0.000 0.918 119 L CB -2.160 39.937 42.059 0.065 0.000 1.865 119 L HN 0.629 nan 8.230 nan 0.000 0.922 120 Y N 2.307 122.602 120.300 -0.010 0.000 2.632 120 Y HA 0.233 4.781 4.550 -0.002 0.000 0.329 120 Y C -1.264 174.642 175.900 0.009 0.000 1.174 120 Y CA -1.692 56.396 58.100 -0.019 0.000 1.469 120 Y CB 0.513 38.954 38.460 -0.032 0.000 1.242 120 Y HN -0.015 nan 8.280 nan 0.000 0.540 121 P HA 0.036 nan 4.420 nan 0.000 0.271 121 P C -0.596 176.617 177.300 -0.146 0.000 1.216 121 P CA -0.228 62.797 63.100 -0.126 0.000 0.776 121 P CB 0.615 32.312 31.700 -0.005 0.000 0.881 125 L N 1.162 121.837 121.223 -0.914 0.000 2.599 125 L HA 0.198 4.537 4.340 -0.002 0.000 0.230 125 L C 0.162 176.933 176.870 -0.164 0.000 1.141 125 L CA 0.248 54.677 54.840 -0.685 0.000 0.877 125 L CB -0.124 41.385 42.059 -0.918 0.000 1.009 125 L HN 0.287 nan 8.230 nan 0.000 0.447 126 c N 1.769 120.316 118.600 -0.087 0.000 2.145 126 c HA 0.283 4.852 4.570 -0.002 0.000 0.374 126 c C 0.587 174.670 174.090 -0.012 0.000 1.035 126 c CA -0.764 55.566 56.329 0.001 0.000 1.431 126 c CB -1.344 41.159 42.510 -0.012 0.000 1.789 126 c HN 0.240 nan 8.230 nan 0.000 0.483 127 K N 1.771 122.169 120.400 -0.003 0.000 2.259 127 K HA 0.789 5.108 4.320 -0.002 0.000 0.252 127 K C 0.152 176.758 176.600 0.011 0.000 0.936 127 K CA -0.145 56.146 56.287 0.006 0.000 0.810 127 K CB 2.059 34.562 32.500 0.005 0.000 1.143 127 K HN 0.828 nan 8.250 nan 0.000 0.427 128 G N 1.500 110.309 108.800 0.016 0.000 2.355 128 G HA2 -0.057 3.902 3.960 -0.002 0.000 0.619 128 G HA3 -0.057 3.902 3.960 -0.002 0.000 0.619 128 G C -1.699 173.216 174.900 0.025 0.000 1.337 128 G CA -1.013 44.094 45.100 0.013 0.000 0.993 128 G HN 0.499 nan 8.290 nan 0.000 0.599 129 E N -0.554 119.655 120.200 0.015 0.000 2.222 129 E HA 0.707 5.056 4.350 -0.002 0.000 0.267 129 E C -0.842 175.757 176.600 -0.001 0.000 0.884 129 E CA -0.858 55.558 56.400 0.027 0.000 0.764 129 E CB 2.797 32.511 29.700 0.024 0.000 1.169 129 E HN 0.437 nan 8.360 nan 0.000 0.413 130 L N 2.943 124.178 121.223 0.019 0.000 2.596 130 L HA 0.350 4.689 4.340 -0.002 0.000 0.265 130 L C -0.865 176.081 176.870 0.126 0.000 0.962 130 L CA -0.445 54.364 54.840 -0.052 0.000 0.891 130 L CB 1.468 43.310 42.059 -0.361 0.000 1.248 130 L HN 0.461 nan 8.230 nan 0.000 0.410 133 c N 0.000 118.682 118.600 0.137 0.000 2.653 133 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 133 c CA 0.000 56.338 56.329 0.015 0.000 1.963 133 c CB 0.000 42.423 42.510 -0.145 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568