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 3kis_1_y DATA FIRST_RESID 2 DATA SEQUENCE AYFLDFDERA LKEWRKLGST VREQLKKKLV EVLESPRIEA NKLAGMPDCY DATA SEQUENCE KIKLRSSGYR LVYQVIDEKV VVFVISVGKA ERSEVYSEAV KRIL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.527 177.584 -0.095 0.000 1.274 2 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 2 A CB 0.000 18.940 19.000 -0.100 0.000 0.831 3 Y N -0.531 119.658 120.300 -0.185 0.000 2.709 3 Y HA 0.348 4.898 4.550 -0.000 0.000 0.348 3 Y C 0.651 176.435 175.900 -0.192 0.000 1.267 3 Y CA 0.829 58.827 58.100 -0.171 0.000 1.486 3 Y CB 0.055 38.505 38.460 -0.017 0.000 1.356 3 Y HN 0.315 nan 8.280 nan 0.000 0.639 4 F N 1.384 121.447 119.950 0.190 0.000 2.399 4 F HA 0.324 4.851 4.527 0.000 0.000 0.328 4 F C 0.118 176.007 175.800 0.149 0.000 1.084 4 F CA -0.885 57.188 58.000 0.122 0.000 1.053 4 F CB 0.630 39.675 39.000 0.074 0.000 1.209 4 F HN 0.137 nan 8.300 nan 0.000 0.502 5 L N 1.658 123.079 121.223 0.329 0.000 2.387 5 L HA 0.517 4.857 4.340 -0.000 0.000 0.266 5 L C -0.853 176.134 176.870 0.196 0.000 1.059 5 L CA -0.149 54.830 54.840 0.233 0.000 0.801 5 L CB 1.442 43.601 42.059 0.166 0.000 1.223 5 L HN 0.806 nan 8.230 nan 0.000 0.456 6 D N 0.965 121.508 120.400 0.238 0.000 2.898 6 D HA 0.441 5.081 4.640 -0.000 0.000 0.254 6 D C -1.678 174.708 176.300 0.143 0.000 1.107 6 D CA -0.276 53.762 54.000 0.064 0.000 0.729 6 D CB 0.689 41.587 40.800 0.163 0.000 1.734 6 D HN 0.233 nan 8.370 nan 0.000 0.452 7 F N 0.265 120.003 119.950 -0.354 0.000 2.654 7 F HA 0.466 4.993 4.527 -0.000 0.000 0.308 7 F C -0.110 175.332 175.800 -0.598 0.000 1.108 7 F CA -1.260 56.281 58.000 -0.764 0.000 0.957 7 F CB 0.464 39.142 39.000 -0.536 0.000 1.309 7 F HN 0.159 nan 8.300 nan 0.000 0.446 8 D N 1.699 121.739 120.400 -0.599 0.000 2.667 8 D HA -0.146 4.494 4.640 -0.000 0.000 0.226 8 D C 1.078 177.374 176.300 -0.006 0.000 1.137 8 D CA 0.907 54.848 54.000 -0.099 0.000 0.855 8 D CB 0.985 41.786 40.800 0.002 0.000 1.194 8 D HN 0.962 nan 8.370 nan 0.000 0.492 9 E N 3.058 123.283 120.200 0.041 0.000 2.160 9 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 9 E C 1.538 178.169 176.600 0.051 0.000 0.991 9 E CA 0.878 57.294 56.400 0.027 0.000 0.810 9 E CB 0.205 29.927 29.700 0.036 0.000 0.742 9 E HN 0.421 nan 8.360 nan 0.000 0.466 10 R N -0.686 119.853 120.500 0.065 0.000 2.299 10 R HA 0.078 4.418 4.340 -0.000 0.000 0.197 10 R C 1.882 178.235 176.300 0.090 0.000 0.971 10 R CA 0.574 56.717 56.100 0.072 0.000 1.030 10 R CB 0.227 30.567 30.300 0.067 0.000 0.932 10 R HN 0.120 nan 8.270 nan 0.000 0.477 11 A N 0.513 123.394 122.820 0.102 0.000 2.044 11 A HA -0.016 4.304 4.320 -0.000 0.000 0.213 11 A C 1.838 179.595 177.584 0.288 0.000 1.169 11 A CA 0.261 52.386 52.037 0.146 0.000 0.724 11 A CB -0.007 19.050 19.000 0.094 0.000 0.840 11 A HN 0.147 nan 8.150 nan 0.000 0.463 12 L N 0.248 121.632 121.223 0.267 0.000 2.093 12 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 12 L C 2.119 179.159 176.870 0.284 0.000 1.085 12 L CA 2.004 57.014 54.840 0.284 0.000 0.755 12 L CB -0.559 41.536 42.059 0.060 0.000 0.904 12 L HN 0.430 nan 8.230 nan 0.000 0.435 13 K N -0.198 120.313 120.400 0.185 0.000 1.970 13 K HA -0.279 4.041 4.320 -0.000 0.000 0.225 13 K C 1.874 178.579 176.600 0.176 0.000 1.045 13 K CA 2.218 58.594 56.287 0.148 0.000 1.002 13 K CB -0.223 32.338 32.500 0.101 0.000 0.743 13 K HN 0.220 nan 8.250 nan 0.000 0.445 14 E N 0.290 120.585 120.200 0.159 0.000 2.136 14 E HA -0.272 4.078 4.350 -0.000 0.000 0.208 14 E C 1.505 178.226 176.600 0.201 0.000 1.035 14 E CA 1.981 58.472 56.400 0.152 0.000 0.838 14 E CB -0.478 29.302 29.700 0.133 0.000 0.748 14 E HN 0.532 nan 8.360 nan 0.000 0.459 15 W N 1.438 122.782 121.300 0.072 0.000 2.304 15 W HA -0.304 4.356 4.660 -0.000 0.000 0.315 15 W C 1.919 178.480 176.519 0.070 0.000 1.233 15 W CA 1.920 59.309 57.345 0.074 0.000 1.261 15 W CB -0.231 29.329 29.460 0.167 0.000 1.150 15 W HN 0.058 nan 8.180 nan 0.000 0.494 16 R N 0.020 120.637 120.500 0.195 0.000 2.057 16 R HA -0.062 4.278 4.340 -0.000 0.000 0.229 16 R C 1.645 177.937 176.300 -0.013 0.000 1.136 16 R CA 1.096 57.228 56.100 0.053 0.000 0.952 16 R CB -0.508 29.870 30.300 0.131 0.000 0.848 16 R HN -0.045 nan 8.270 nan 0.000 0.430 17 K N 1.324 121.742 120.400 0.030 0.000 3.322 17 K HA 0.052 4.372 4.320 -0.000 0.000 0.291 17 K C -0.711 175.888 176.600 -0.003 0.000 1.131 17 K CA 0.181 56.476 56.287 0.013 0.000 1.185 17 K CB -0.126 32.396 32.500 0.036 0.000 1.338 17 K HN -0.057 nan 8.250 nan 0.000 0.380 18 L N -0.010 121.176 121.223 -0.062 0.000 2.406 18 L HA 0.316 4.656 4.340 -0.000 0.000 0.272 18 L C 0.014 176.784 176.870 -0.166 0.000 0.980 18 L CA -0.333 54.453 54.840 -0.091 0.000 0.831 18 L CB 1.739 43.738 42.059 -0.101 0.000 1.253 18 L HN 0.264 nan 8.230 nan 0.000 0.406 19 G N 2.409 111.115 108.800 -0.156 0.000 2.138 19 G HA2 0.050 4.010 3.960 -0.000 0.000 0.263 19 G HA3 0.050 4.010 3.960 -0.000 0.000 0.263 19 G C 0.822 175.594 174.900 -0.213 0.000 1.103 19 G CA 0.396 45.395 45.100 -0.168 0.000 1.014 19 G HN 0.818 nan 8.290 nan 0.000 0.418 20 S N 1.857 117.442 115.700 -0.192 0.000 2.504 20 S HA -0.194 4.276 4.470 -0.000 0.000 0.257 20 S C 2.464 176.955 174.600 -0.182 0.000 0.986 20 S CA 1.391 59.469 58.200 -0.203 0.000 0.965 20 S CB -0.119 62.988 63.200 -0.155 0.000 0.744 20 S HN 0.800 nan 8.310 nan 0.000 0.523 21 T N 0.595 115.043 114.554 -0.176 0.000 2.777 21 T HA -0.027 4.323 4.350 -0.000 0.000 0.266 21 T C 1.643 176.236 174.700 -0.178 0.000 1.040 21 T CA 1.360 63.368 62.100 -0.154 0.000 1.141 21 T CB -0.083 68.698 68.868 -0.146 0.000 0.868 21 T HN 0.238 nan 8.240 nan 0.000 0.444 22 V N 1.292 121.057 119.914 -0.249 0.000 2.436 22 V HA 0.169 4.289 4.120 -0.000 0.000 0.240 22 V C 2.545 178.497 176.094 -0.238 0.000 1.040 22 V CA 1.302 63.445 62.300 -0.262 0.000 1.052 22 V CB -0.535 31.010 31.823 -0.464 0.000 0.707 22 V HN 0.375 nan 8.190 nan 0.000 0.469 23 R N 0.123 120.431 120.500 -0.321 0.000 2.397 23 R HA -0.171 4.169 4.340 -0.000 0.000 0.213 23 R C 1.729 177.769 176.300 -0.434 0.000 1.102 23 R CA 1.202 57.008 56.100 -0.491 0.000 1.040 23 R CB 0.044 29.965 30.300 -0.631 0.000 0.844 23 R HN 0.434 nan 8.270 nan 0.000 0.478 24 E N 0.018 120.074 120.200 -0.240 0.000 2.290 24 E HA -0.092 4.258 4.350 -0.000 0.000 0.197 24 E C 1.469 178.029 176.600 -0.066 0.000 0.948 24 E CA 0.334 56.651 56.400 -0.138 0.000 0.895 24 E CB 0.162 29.795 29.700 -0.111 0.000 0.865 24 E HN 0.457 nan 8.360 nan 0.000 0.486 25 Q N 0.557 120.314 119.800 -0.072 0.000 2.291 25 Q HA -0.035 4.305 4.340 -0.000 0.000 0.205 25 Q C 2.041 178.043 176.000 0.004 0.000 0.970 25 Q CA 0.491 56.275 55.803 -0.033 0.000 0.876 25 Q CB 0.119 28.832 28.738 -0.041 0.000 0.935 25 Q HN 0.224 nan 8.270 nan 0.000 0.455 26 L N 0.181 121.418 121.223 0.024 0.000 2.056 26 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 26 L C 2.360 179.311 176.870 0.136 0.000 1.078 26 L CA 1.232 56.137 54.840 0.108 0.000 0.749 26 L CB -0.360 41.848 42.059 0.248 0.000 0.901 26 L HN 0.104 nan 8.230 nan 0.000 0.433 27 K N 0.386 120.896 120.400 0.182 0.000 2.103 27 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 27 K C 2.099 178.740 176.600 0.068 0.000 1.048 27 K CA 1.285 57.670 56.287 0.163 0.000 0.930 27 K CB -0.119 32.483 32.500 0.170 0.000 0.716 27 K HN 0.258 nan 8.250 nan 0.000 0.444 28 K N 0.499 120.925 120.400 0.042 0.000 2.211 28 K HA -0.108 4.212 4.320 -0.000 0.000 0.203 28 K C 2.062 178.663 176.600 0.002 0.000 1.050 28 K CA 0.816 57.113 56.287 0.016 0.000 0.945 28 K CB 0.128 32.632 32.500 0.006 0.000 0.732 28 K HN -0.073 nan 8.250 nan 0.000 0.451 29 K N 1.244 121.644 120.400 -0.000 0.000 2.054 29 K HA -0.016 4.304 4.320 -0.000 0.000 0.207 29 K C 1.664 178.226 176.600 -0.064 0.000 1.031 29 K CA 0.701 56.972 56.287 -0.026 0.000 0.952 29 K CB -0.430 32.058 32.500 -0.021 0.000 0.775 29 K HN 0.091 nan 8.250 nan 0.000 0.447 30 L N 0.694 121.864 121.223 -0.088 0.000 2.786 30 L HA 0.089 4.429 4.340 -0.000 0.000 0.250 30 L C 1.371 178.181 176.870 -0.100 0.000 1.151 30 L CA 0.786 55.529 54.840 -0.161 0.000 0.910 30 L CB -0.858 41.061 42.059 -0.234 0.000 1.082 30 L HN -0.061 nan 8.230 nan 0.000 0.433 31 V N -0.949 118.934 119.914 -0.052 0.000 3.307 31 V HA 0.037 4.157 4.120 -0.000 0.000 0.253 31 V C 2.160 178.230 176.094 -0.040 0.000 1.149 31 V CA 1.259 63.543 62.300 -0.026 0.000 1.112 31 V CB 0.371 32.193 31.823 -0.002 0.000 0.777 31 V HN 0.760 nan 8.190 nan 0.000 0.464 32 E N -0.258 119.907 120.200 -0.058 0.000 2.251 32 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 32 E C 2.092 178.635 176.600 -0.094 0.000 0.964 32 E CA 1.238 57.602 56.400 -0.061 0.000 0.868 32 E CB 0.517 30.187 29.700 -0.050 0.000 0.828 32 E HN 0.543 nan 8.360 nan 0.000 0.481 33 V N 0.907 120.739 119.914 -0.137 0.000 2.307 33 V HA -0.149 3.971 4.120 -0.000 0.000 0.245 33 V C 1.895 177.866 176.094 -0.205 0.000 1.045 33 V CA 1.331 63.515 62.300 -0.193 0.000 1.024 33 V CB -0.883 30.743 31.823 -0.328 0.000 0.651 33 V HN 0.320 nan 8.190 nan 0.000 0.449 34 L N 0.578 121.700 121.223 -0.169 0.000 2.869 34 L HA 0.347 4.687 4.340 -0.000 0.000 0.259 34 L C 1.198 178.023 176.870 -0.075 0.000 1.162 34 L CA 1.384 56.153 54.840 -0.118 0.000 0.975 34 L CB -2.002 40.037 42.059 -0.033 0.000 1.217 34 L HN 0.674 nan 8.230 nan 0.000 0.418 35 E N -0.316 119.820 120.200 -0.106 0.000 3.293 35 E HA 0.237 4.587 4.350 -0.000 0.000 0.174 35 E C -0.262 176.291 176.600 -0.079 0.000 0.958 35 E CA 0.118 56.486 56.400 -0.053 0.000 1.352 35 E CB 0.221 29.901 29.700 -0.033 0.000 1.066 35 E HN 0.291 nan 8.360 nan 0.000 0.448 36 S N 0.398 115.999 115.700 -0.164 0.000 4.679 36 S HA -0.008 4.462 4.470 -0.000 0.000 0.040 36 S C -2.225 172.244 174.600 -0.217 0.000 0.861 36 S CA -0.160 57.943 58.200 -0.160 0.000 0.889 36 S CB -0.128 63.018 63.200 -0.091 0.000 0.394 36 S HN 0.286 nan 8.310 nan 0.000 0.800 37 P HA -0.088 nan 4.420 nan 0.000 0.218 37 P C 0.172 177.286 177.300 -0.310 0.000 1.149 37 P CA 0.702 63.675 63.100 -0.212 0.000 0.817 37 P CB -0.068 31.473 31.700 -0.264 0.000 0.785 38 R N 0.867 121.166 120.500 -0.337 0.000 2.272 38 R HA 0.361 4.701 4.340 -0.000 0.000 0.334 38 R C 0.036 176.068 176.300 -0.446 0.000 1.117 38 R CA -0.089 55.703 56.100 -0.513 0.000 0.966 38 R CB -0.115 30.136 30.300 -0.081 0.000 1.049 38 R HN 0.266 nan 8.270 nan 0.000 0.477 39 I N 3.467 123.623 120.570 -0.691 0.000 2.621 39 I HA 0.051 4.221 4.170 -0.000 0.000 0.276 39 I C 0.987 177.005 176.117 -0.165 0.000 1.118 39 I CA -0.277 60.842 61.300 -0.301 0.000 1.159 39 I CB 1.024 38.901 38.000 -0.204 0.000 1.357 39 I HN 0.571 nan 8.210 nan 0.000 0.513 40 E N 3.441 123.640 120.200 -0.003 0.000 2.330 40 E HA -0.391 3.959 4.350 -0.000 0.000 0.239 40 E C 2.279 178.964 176.600 0.142 0.000 1.097 40 E CA 2.256 58.745 56.400 0.149 0.000 1.031 40 E CB -0.219 29.526 29.700 0.076 0.000 0.885 40 E HN 0.808 nan 8.360 nan 0.000 0.479 41 A N 1.130 123.988 122.820 0.062 0.000 2.001 41 A HA -0.276 4.044 4.320 -0.000 0.000 0.224 41 A C 1.341 178.975 177.584 0.084 0.000 1.203 41 A CA 2.287 54.356 52.037 0.054 0.000 0.667 41 A CB -0.653 18.364 19.000 0.028 0.000 0.823 41 A HN 0.311 nan 8.150 nan 0.000 0.473 42 N N -0.283 118.495 118.700 0.130 0.000 2.546 42 N HA 0.186 4.926 4.740 -0.000 0.000 0.286 42 N C -0.399 175.307 175.510 0.328 0.000 1.259 42 N CA -0.082 53.077 53.050 0.182 0.000 0.939 42 N CB 0.562 39.153 38.487 0.172 0.000 1.243 42 N HN 0.676 nan 8.380 nan 0.000 0.511 43 K N 0.064 120.592 120.400 0.214 0.000 2.098 43 K HA 0.455 4.775 4.320 -0.000 0.000 0.261 43 K C -0.607 175.911 176.600 -0.136 0.000 0.987 43 K CA -0.451 55.818 56.287 -0.029 0.000 0.916 43 K CB 1.549 34.032 32.500 -0.028 0.000 1.039 43 K HN -0.039 nan 8.250 nan 0.000 0.455 44 L N 0.117 121.190 121.223 -0.249 0.000 2.293 44 L HA 0.478 4.818 4.340 -0.000 0.000 0.264 44 L C 0.836 177.586 176.870 -0.199 0.000 1.029 44 L CA -1.018 53.682 54.840 -0.233 0.000 0.897 44 L CB 1.482 43.386 42.059 -0.258 0.000 1.497 44 L HN 0.889 nan 8.230 nan 0.000 0.495 45 A N -0.477 122.232 122.820 -0.185 0.000 2.308 45 A HA 0.363 4.683 4.320 -0.000 0.000 0.217 45 A C 0.881 178.397 177.584 -0.113 0.000 1.216 45 A CA 0.443 52.400 52.037 -0.134 0.000 0.864 45 A CB -0.505 18.425 19.000 -0.117 0.000 0.902 45 A HN 0.758 nan 8.150 nan 0.000 0.499 46 G N -0.997 107.728 108.800 -0.124 0.000 2.525 46 G HA2 0.388 4.348 3.960 -0.000 0.000 0.276 46 G HA3 0.388 4.348 3.960 -0.000 0.000 0.276 46 G C 0.553 175.398 174.900 -0.092 0.000 1.388 46 G CA -0.612 44.434 45.100 -0.088 0.000 1.050 46 G HN 0.249 nan 8.290 nan 0.000 0.520 47 M N 0.445 120.003 119.600 -0.069 0.000 2.150 47 M HA 0.026 4.506 4.480 -0.000 0.000 0.278 47 M C -0.902 175.338 176.300 -0.102 0.000 1.213 47 M CA -0.616 54.644 55.300 -0.067 0.000 1.147 47 M CB 0.009 32.584 32.600 -0.042 0.000 1.371 47 M HN 0.257 nan 8.290 nan 0.000 0.444 48 P HA -0.255 nan 4.420 nan 0.000 0.233 48 P C -0.223 176.966 177.300 -0.185 0.000 0.947 48 P CA 1.349 64.385 63.100 -0.108 0.000 1.064 48 P CB -0.216 31.446 31.700 -0.064 0.000 0.664 49 D N -0.965 119.346 120.400 -0.148 0.000 2.621 49 D HA -0.057 4.583 4.640 -0.000 0.000 0.261 49 D C -0.228 175.880 176.300 -0.321 0.000 1.324 49 D CA 0.635 54.516 54.000 -0.198 0.000 0.965 49 D CB -1.323 39.469 40.800 -0.013 0.000 1.061 49 D HN 0.072 nan 8.370 nan 0.000 0.471 50 C N 1.502 120.551 119.300 -0.418 0.000 2.281 50 C HA 0.273 4.733 4.460 -0.000 0.000 0.336 50 C C 0.166 174.798 174.990 -0.598 0.000 1.217 50 C CA -0.602 58.190 59.018 -0.377 0.000 1.730 50 C CB -1.353 26.256 27.740 -0.218 0.000 2.338 50 C HN 0.249 nan 8.230 nan 0.000 0.521 51 Y N 2.283 122.327 120.300 -0.425 0.000 2.650 51 Y HA 0.654 5.204 4.550 -0.000 0.000 0.331 51 Y C 0.418 176.142 175.900 -0.294 0.000 1.082 51 Y CA -0.918 56.897 58.100 -0.476 0.000 1.171 51 Y CB 1.237 39.201 38.460 -0.827 0.000 1.326 51 Y HN 0.564 nan 8.280 nan 0.000 0.513 52 K N 0.239 120.739 120.400 0.166 0.000 2.378 52 K HA 0.855 5.175 4.320 -0.000 0.000 0.244 52 K C -1.767 175.048 176.600 0.358 0.000 1.039 52 K CA -0.784 55.670 56.287 0.278 0.000 0.863 52 K CB 2.329 34.985 32.500 0.260 0.000 1.326 52 K HN 0.581 nan 8.250 nan 0.000 0.460 53 I N 1.149 121.884 120.570 0.275 0.000 2.503 53 I HA 0.252 4.422 4.170 -0.000 0.000 0.282 53 I C -1.003 175.200 176.117 0.143 0.000 1.059 53 I CA -0.750 60.663 61.300 0.188 0.000 1.081 53 I CB 2.006 40.088 38.000 0.136 0.000 1.210 53 I HN 0.582 nan 8.210 nan 0.000 0.450 54 K N 7.116 127.589 120.400 0.122 0.000 2.227 54 K HA 0.599 4.919 4.320 -0.000 0.000 0.280 54 K C -0.985 175.661 176.600 0.077 0.000 1.041 54 K CA -0.426 55.922 56.287 0.102 0.000 0.905 54 K CB 0.969 33.528 32.500 0.099 0.000 1.068 54 K HN 0.562 nan 8.250 nan 0.000 0.470 55 L N 5.613 126.882 121.223 0.076 0.000 2.462 55 L HA 0.293 4.633 4.340 -0.000 0.000 0.255 55 L C 1.248 178.158 176.870 0.065 0.000 1.076 55 L CA -0.725 54.156 54.840 0.068 0.000 0.920 55 L CB 1.052 43.162 42.059 0.085 0.000 1.214 55 L HN 0.640 nan 8.230 nan 0.000 0.472 56 R N 1.435 121.964 120.500 0.050 0.000 2.097 56 R HA -0.176 4.164 4.340 -0.000 0.000 0.236 56 R C 2.190 178.514 176.300 0.040 0.000 1.135 56 R CA 2.304 58.430 56.100 0.043 0.000 0.934 56 R CB -0.262 30.059 30.300 0.034 0.000 0.846 56 R HN 0.787 nan 8.270 nan 0.000 0.431 57 S N 0.293 116.012 115.700 0.031 0.000 2.412 57 S HA -0.209 4.261 4.470 -0.000 0.000 0.246 57 S C 1.286 175.908 174.600 0.037 0.000 1.073 57 S CA 1.662 59.875 58.200 0.023 0.000 1.186 57 S CB -0.828 62.377 63.200 0.007 0.000 1.084 57 S HN 0.529 nan 8.310 nan 0.000 0.434 58 S N 0.469 116.205 115.700 0.059 0.000 2.651 58 S HA 0.691 5.161 4.470 -0.000 0.000 0.291 58 S C 0.604 175.314 174.600 0.183 0.000 1.141 58 S CA -0.438 57.835 58.200 0.122 0.000 1.027 58 S CB 1.419 64.675 63.200 0.094 0.000 1.043 58 S HN 0.678 nan 8.310 nan 0.000 0.530 59 G N 0.656 109.574 108.800 0.196 0.000 3.397 59 G HA2 0.262 4.222 3.960 -0.000 0.000 0.248 59 G HA3 0.262 4.222 3.960 -0.000 0.000 0.248 59 G C -0.861 173.998 174.900 -0.068 0.000 1.284 59 G CA -0.102 45.022 45.100 0.041 0.000 1.570 59 G HN 0.572 nan 8.290 nan 0.000 0.587 60 Y N -0.224 120.049 120.300 -0.045 0.000 2.341 60 Y HA 0.702 5.252 4.550 -0.000 0.000 0.337 60 Y C 0.480 176.358 175.900 -0.036 0.000 1.014 60 Y CA -0.980 57.092 58.100 -0.047 0.000 1.111 60 Y CB 1.842 40.279 38.460 -0.037 0.000 1.194 60 Y HN 0.082 nan 8.280 nan 0.000 0.462 61 R N 2.268 122.764 120.500 -0.006 0.000 2.651 61 R HA 0.616 4.956 4.340 -0.000 0.000 0.278 61 R C -1.921 174.405 176.300 0.043 0.000 1.010 61 R CA -0.792 55.320 56.100 0.019 0.000 0.896 61 R CB 2.138 32.398 30.300 -0.067 0.000 1.211 61 R HN 0.721 nan 8.270 nan 0.000 0.456 62 L N 1.958 123.246 121.223 0.108 0.000 2.346 62 L HA 0.756 5.096 4.340 -0.000 0.000 0.276 62 L C -1.246 175.743 176.870 0.198 0.000 1.006 62 L CA -0.899 54.010 54.840 0.116 0.000 0.817 62 L CB 1.857 43.971 42.059 0.093 0.000 1.272 62 L HN 0.418 nan 8.230 nan 0.000 0.421 63 V N 5.516 125.539 119.914 0.181 0.000 2.407 63 V HA 0.454 4.574 4.120 -0.000 0.000 0.291 63 V C -1.263 174.977 176.094 0.244 0.000 1.018 63 V CA -0.300 62.135 62.300 0.226 0.000 0.842 63 V CB 1.498 33.423 31.823 0.171 0.000 0.996 63 V HN 0.693 nan 8.190 nan 0.000 0.426 64 Y N 3.053 123.399 120.300 0.077 0.000 2.331 64 Y HA 0.669 5.219 4.550 0.000 0.000 0.334 64 Y C -0.228 175.768 175.900 0.162 0.000 0.960 64 Y CA -0.973 57.181 58.100 0.090 0.000 1.130 64 Y CB 1.175 39.667 38.460 0.054 0.000 1.164 64 Y HN 0.573 nan 8.280 nan 0.000 0.458 65 Q N 4.564 124.477 119.800 0.188 0.000 2.337 65 Q HA 0.393 4.733 4.340 -0.000 0.000 0.255 65 Q C -0.847 175.280 176.000 0.211 0.000 0.997 65 Q CA -0.590 55.281 55.803 0.114 0.000 0.925 65 Q CB 1.144 29.974 28.738 0.154 0.000 1.212 65 Q HN 0.829 nan 8.270 nan 0.000 0.436 66 V N 5.410 125.424 119.914 0.167 0.000 3.096 66 V HA 0.122 4.242 4.120 -0.000 0.000 0.306 66 V C 0.462 176.681 176.094 0.208 0.000 1.088 66 V CA 0.358 62.811 62.300 0.256 0.000 1.129 66 V CB 0.686 32.668 31.823 0.265 0.000 1.014 66 V HN 0.752 nan 8.190 nan 0.000 0.486 67 I N 1.761 122.483 120.570 0.254 0.000 2.602 67 I HA 0.207 4.377 4.170 -0.000 0.000 0.274 67 I C -0.420 175.789 176.117 0.153 0.000 1.191 67 I CA -0.276 61.116 61.300 0.154 0.000 1.068 67 I CB 1.333 39.383 38.000 0.083 0.000 1.274 67 I HN 0.565 nan 8.210 nan 0.000 0.485 68 D N 2.419 122.899 120.400 0.134 0.000 2.371 68 D HA -0.105 4.535 4.640 -0.000 0.000 0.221 68 D C 1.587 177.887 176.300 -0.000 0.000 0.986 68 D CA 0.585 54.617 54.000 0.052 0.000 0.899 68 D CB 0.363 41.207 40.800 0.073 0.000 0.902 68 D HN 0.392 nan 8.370 nan 0.000 0.530 69 E N 0.597 120.806 120.200 0.016 0.000 2.265 69 E HA -0.104 4.246 4.350 -0.000 0.000 0.196 69 E C 0.912 177.508 176.600 -0.007 0.000 0.996 69 E CA 0.898 57.297 56.400 -0.002 0.000 0.832 69 E CB 0.095 29.792 29.700 -0.006 0.000 0.756 69 E HN 0.387 nan 8.360 nan 0.000 0.491 70 K N -0.450 119.950 120.400 0.001 0.000 2.609 70 K HA 0.145 4.465 4.320 -0.000 0.000 0.195 70 K C -0.160 176.445 176.600 0.008 0.000 1.144 70 K CA -0.065 56.230 56.287 0.014 0.000 1.084 70 K CB 1.862 34.381 32.500 0.032 0.000 0.877 70 K HN -0.219 nan 8.250 nan 0.000 0.540 71 V N 1.167 121.029 119.914 -0.086 0.000 5.359 71 V HA -0.217 3.903 4.120 -0.000 0.000 0.278 71 V C -0.097 175.905 176.094 -0.154 0.000 0.622 71 V CA 0.990 63.084 62.300 -0.344 0.000 0.649 71 V CB -1.931 29.626 31.823 -0.443 0.000 0.408 71 V HN 0.292 nan 8.190 nan 0.000 0.918 72 V N 0.784 120.792 119.914 0.157 0.000 2.919 72 V HA 0.788 4.908 4.120 -0.000 0.000 0.316 72 V C -0.115 176.266 176.094 0.477 0.000 1.077 72 V CA -0.435 62.070 62.300 0.341 0.000 0.977 72 V CB 2.569 34.559 31.823 0.280 0.000 1.039 72 V HN 0.184 nan 8.190 nan 0.000 0.441 73 V N 5.852 126.029 119.914 0.438 0.000 2.293 73 V HA 0.399 4.519 4.120 -0.000 0.000 0.275 73 V C -0.447 175.892 176.094 0.409 0.000 1.021 73 V CA -0.395 62.138 62.300 0.389 0.000 0.815 73 V CB 0.801 32.761 31.823 0.228 0.000 1.025 73 V HN 0.695 nan 8.190 nan 0.000 0.448 74 F N 5.099 125.199 119.950 0.249 0.000 2.394 74 F HA 0.640 5.167 4.527 -0.000 0.000 0.340 74 F C 0.073 176.010 175.800 0.229 0.000 1.105 74 F CA -0.408 57.727 58.000 0.224 0.000 1.124 74 F CB 1.563 40.665 39.000 0.170 0.000 1.145 74 F HN 0.251 nan 8.300 nan 0.000 0.505 75 V N 8.069 127.872 119.914 -0.184 0.000 2.409 75 V HA 0.257 4.377 4.120 -0.000 0.000 0.291 75 V C 0.627 176.563 176.094 -0.263 0.000 1.020 75 V CA -0.375 61.817 62.300 -0.181 0.000 0.848 75 V CB 1.169 32.663 31.823 -0.547 0.000 0.990 75 V HN 0.829 nan 8.190 nan 0.000 0.430 76 I N 0.993 121.528 120.570 -0.060 0.000 3.883 76 I HA 0.425 4.595 4.170 -0.000 0.000 0.305 76 I C 0.843 176.974 176.117 0.024 0.000 1.247 76 I CA 0.494 61.792 61.300 -0.003 0.000 1.350 76 I CB 0.921 39.000 38.000 0.131 0.000 1.194 76 I HN 0.506 nan 8.210 nan 0.000 0.441 77 S N 0.318 116.039 115.700 0.034 0.000 2.600 77 S HA 0.795 5.265 4.470 -0.000 0.000 0.300 77 S C -0.937 173.678 174.600 0.026 0.000 1.087 77 S CA -0.493 57.730 58.200 0.037 0.000 0.965 77 S CB 2.125 65.361 63.200 0.059 0.000 1.089 77 S HN 0.286 nan 8.310 nan 0.000 0.496 78 V N 2.756 122.684 119.914 0.023 0.000 2.854 78 V HA 0.665 4.785 4.120 -0.000 0.000 0.274 78 V C -0.258 175.844 176.094 0.013 0.000 1.423 78 V CA 0.773 63.101 62.300 0.046 0.000 0.925 78 V CB 0.716 32.602 31.823 0.106 0.000 1.116 78 V HN 1.373 nan 8.190 nan 0.000 0.459 79 G N 5.248 113.995 108.800 -0.088 0.000 2.392 79 G HA2 0.293 4.253 3.960 -0.000 0.000 0.260 79 G HA3 0.293 4.253 3.960 -0.000 0.000 0.260 79 G C -1.405 173.080 174.900 -0.691 0.000 1.226 79 G CA -0.594 44.342 45.100 -0.274 0.000 0.913 79 G HN 0.737 nan 8.290 nan 0.000 0.483 80 K N 0.959 120.944 120.400 -0.692 0.000 2.284 80 K HA 0.554 4.874 4.320 -0.000 0.000 0.287 80 K C 0.797 177.153 176.600 -0.406 0.000 1.081 80 K CA 0.291 56.165 56.287 -0.688 0.000 0.910 80 K CB 1.045 33.261 32.500 -0.474 0.000 1.088 80 K HN 0.602 nan 8.250 nan 0.000 0.478 81 A N 4.148 126.733 122.820 -0.391 0.000 2.291 81 A HA -0.011 4.309 4.320 -0.000 0.000 0.220 81 A C 0.418 177.862 177.584 -0.235 0.000 1.262 81 A CA 0.035 51.842 52.037 -0.383 0.000 0.867 81 A CB -0.342 18.380 19.000 -0.463 0.000 0.888 81 A HN 0.804 nan 8.150 nan 0.000 0.487 82 E N 0.586 120.682 120.200 -0.173 0.000 2.354 82 E HA 0.261 4.611 4.350 -0.000 0.000 0.269 82 E C -0.053 176.501 176.600 -0.076 0.000 1.036 82 E CA -0.547 55.796 56.400 -0.095 0.000 0.876 82 E CB 0.180 29.837 29.700 -0.072 0.000 1.009 82 E HN 0.386 nan 8.360 nan 0.000 0.416 83 R N 1.995 122.473 120.500 -0.038 0.000 3.641 83 R HA -0.204 4.136 4.340 -0.000 0.000 0.286 83 R C -0.426 175.866 176.300 -0.012 0.000 1.153 83 R CA 0.656 56.746 56.100 -0.017 0.000 0.775 83 R CB -2.650 27.638 30.300 -0.020 0.000 1.215 83 R HN 0.853 nan 8.270 nan 0.000 0.474 84 S N -1.534 114.156 115.700 -0.017 0.000 3.272 84 S HA -0.231 4.239 4.470 -0.000 0.000 0.355 84 S C 0.517 175.103 174.600 -0.023 0.000 0.875 84 S CA 1.238 59.447 58.200 0.015 0.000 1.357 84 S CB -0.183 63.119 63.200 0.170 0.000 1.069 84 S HN 0.552 nan 8.310 nan 0.000 0.561 85 E N 1.673 121.793 120.200 -0.133 0.000 2.176 85 E HA 0.152 4.502 4.350 -0.000 0.000 0.194 85 E C 2.356 178.892 176.600 -0.107 0.000 0.947 85 E CA 1.012 57.352 56.400 -0.100 0.000 0.960 85 E CB -0.705 28.924 29.700 -0.118 0.000 1.002 85 E HN 0.924 nan 8.360 nan 0.000 0.479 86 V N 0.227 120.015 119.914 -0.212 0.000 2.313 86 V HA -0.384 3.736 4.120 -0.000 0.000 0.253 86 V C 2.005 178.085 176.094 -0.023 0.000 1.070 86 V CA 2.109 64.311 62.300 -0.163 0.000 1.057 86 V CB -1.444 30.224 31.823 -0.258 0.000 0.653 86 V HN 0.344 nan 8.190 nan 0.000 0.450 87 Y N 2.263 122.553 120.300 -0.017 0.000 2.128 87 Y HA -0.235 4.315 4.550 0.000 0.000 0.284 87 Y C 3.149 179.044 175.900 -0.009 0.000 1.154 87 Y CA 1.879 59.972 58.100 -0.012 0.000 1.149 87 Y CB -0.421 38.030 38.460 -0.014 0.000 0.976 87 Y HN 0.531 nan 8.280 nan 0.000 0.505 88 S N -0.053 115.742 115.700 0.159 0.000 2.356 88 S HA -0.140 4.330 4.470 -0.000 0.000 0.219 88 S C 1.464 176.096 174.600 0.054 0.000 1.036 88 S CA 0.865 59.116 58.200 0.084 0.000 0.965 88 S CB -0.599 62.639 63.200 0.063 0.000 0.864 88 S HN 0.432 nan 8.310 nan 0.000 0.471 89 E N 1.734 121.955 120.200 0.035 0.000 2.448 89 E HA -0.022 4.328 4.350 -0.000 0.000 0.203 89 E C 1.677 178.298 176.600 0.035 0.000 1.046 89 E CA 0.853 57.267 56.400 0.024 0.000 0.871 89 E CB -0.259 29.443 29.700 0.003 0.000 0.790 89 E HN 0.754 nan 8.360 nan 0.000 0.545 90 A N 0.126 122.976 122.820 0.050 0.000 2.324 90 A HA 0.110 4.430 4.320 -0.000 0.000 0.220 90 A C 1.923 179.547 177.584 0.066 0.000 1.209 90 A CA -0.237 51.837 52.037 0.061 0.000 0.918 90 A CB 0.328 19.369 19.000 0.069 0.000 0.959 90 A HN 0.165 nan 8.150 nan 0.000 0.507 91 V N 0.606 120.556 119.914 0.059 0.000 2.913 91 V HA -0.140 3.980 4.120 -0.000 0.000 0.260 91 V C 1.676 177.795 176.094 0.041 0.000 1.098 91 V CA 1.917 64.245 62.300 0.046 0.000 1.121 91 V CB -0.604 31.240 31.823 0.036 0.000 0.714 91 V HN 0.575 nan 8.190 nan 0.000 0.487 92 K N -0.607 119.820 120.400 0.044 0.000 2.505 92 K HA 0.098 4.418 4.320 -0.000 0.000 0.192 92 K C 1.660 178.290 176.600 0.051 0.000 1.025 92 K CA 0.225 56.536 56.287 0.040 0.000 1.086 92 K CB 0.146 32.667 32.500 0.035 0.000 0.840 92 K HN 0.479 nan 8.250 nan 0.000 0.514 93 R N -0.255 120.285 120.500 0.067 0.000 2.207 93 R HA 0.188 4.528 4.340 -0.000 0.000 0.180 93 R C 1.178 177.535 176.300 0.096 0.000 1.445 93 R CA -0.022 56.133 56.100 0.091 0.000 1.217 93 R CB -0.285 30.088 30.300 0.121 0.000 1.135 93 R HN -0.023 nan 8.270 nan 0.000 0.481 94 I N 1.173 121.811 120.570 0.113 0.000 3.627 94 I HA -0.347 3.823 4.170 -0.000 0.000 0.181 94 I C 0.318 176.487 176.117 0.086 0.000 0.402 94 I CA 0.932 62.291 61.300 0.098 0.000 1.255 94 I CB -0.390 37.638 38.000 0.045 0.000 1.071 94 I HN 0.404 nan 8.210 nan 0.000 0.266 95 L N 0.000 121.272 121.223 0.082 0.000 2.949 95 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 95 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 95 L CB 0.000 41.972 42.059 -0.146 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502