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 1ka8_1_D DATA FIRST_RESID 1 DATA SEQUENCE DADPTFDFIG YLETLPQTSG MYMGNASIIP RNYRKYLYHA YLAYMEANGY DATA SEQUENCE RNVLSLKMFG LGLPVMLKEY GLNYEKRHTK QGIQTNLTLK EESYGDWLPK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.350 176.300 0.083 0.000 2.045 1 D CA 0.000 54.044 54.000 0.074 0.000 0.868 1 D CB 0.000 40.831 40.800 0.051 0.000 0.688 2 A N 0.532 123.436 122.820 0.138 0.000 2.132 2 A HA 0.269 4.589 4.320 -0.001 0.000 0.213 2 A C 0.674 178.337 177.584 0.130 0.000 1.154 2 A CA 1.191 53.314 52.037 0.144 0.000 0.753 2 A CB -0.050 19.084 19.000 0.224 0.000 0.826 2 A HN 0.150 nan 8.150 nan 0.000 0.469 3 D N -1.589 118.884 120.400 0.122 0.000 2.760 3 D HA -0.113 4.526 4.640 -0.001 0.000 0.244 3 D C -1.161 175.246 176.300 0.178 0.000 1.123 3 D CA 0.912 54.987 54.000 0.125 0.000 0.719 3 D CB -0.584 40.260 40.800 0.074 0.000 1.045 3 D HN 0.348 nan 8.370 nan 0.000 0.426 4 P HA -0.201 nan 4.420 nan 0.000 0.215 4 P C 1.617 179.064 177.300 0.246 0.000 1.153 4 P CA 1.347 64.441 63.100 -0.010 0.000 0.853 4 P CB -0.003 31.286 31.700 -0.684 0.000 0.788 5 T N -0.200 114.496 114.554 0.236 0.000 2.685 5 T HA -0.203 4.147 4.350 -0.001 0.000 0.268 5 T C 1.501 176.398 174.700 0.328 0.000 1.034 5 T CA 1.503 63.785 62.100 0.303 0.000 1.149 5 T CB -1.017 67.955 68.868 0.173 0.000 0.860 5 T HN 0.045 nan 8.240 nan 0.000 0.449 6 F N 2.251 122.303 119.950 0.171 0.000 2.102 6 F HA -0.139 4.388 4.527 0.000 0.000 0.298 6 F C 2.078 178.054 175.800 0.293 0.000 1.105 6 F CA 1.460 59.587 58.000 0.210 0.000 1.239 6 F CB -0.312 38.776 39.000 0.146 0.000 0.991 6 F HN 0.104 nan 8.300 nan 0.000 0.474 7 D N 0.077 120.716 120.400 0.399 0.000 2.123 7 D HA -0.247 4.392 4.640 -0.001 0.000 0.196 7 D C 2.144 178.493 176.300 0.081 0.000 0.992 7 D CA 1.589 55.765 54.000 0.292 0.000 0.833 7 D CB -0.870 40.173 40.800 0.405 0.000 0.954 7 D HN 0.375 nan 8.370 nan 0.000 0.455 8 F N 2.311 122.143 119.950 -0.197 0.000 2.065 8 F HA -0.216 4.310 4.527 -0.001 0.000 0.298 8 F C 2.085 177.716 175.800 -0.280 0.000 1.112 8 F CA 1.123 58.753 58.000 -0.617 0.000 1.212 8 F CB -0.292 38.522 39.000 -0.310 0.000 0.975 8 F HN -0.165 nan 8.300 nan 0.000 0.476 9 I N 1.047 121.459 120.570 -0.264 0.000 2.761 9 I HA -0.216 3.953 4.170 -0.001 0.000 0.266 9 I C 2.585 178.140 176.117 -0.937 0.000 1.239 9 I CA 1.356 62.333 61.300 -0.539 0.000 1.451 9 I CB -2.446 35.322 38.000 -0.387 0.000 1.096 9 I HN 0.372 nan 8.210 nan 0.000 0.465 10 G N -0.915 107.408 108.800 -0.795 0.000 2.572 10 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.216 10 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.216 10 G C 1.160 175.709 174.900 -0.584 0.000 1.133 10 G CA 0.004 44.584 45.100 -0.866 0.000 0.791 10 G HN 0.348 nan 8.290 nan 0.000 0.538 11 Y N 0.372 120.376 120.300 -0.495 0.000 2.495 11 Y HA 0.438 4.987 4.550 -0.001 0.000 0.293 11 Y C 0.743 176.452 175.900 -0.318 0.000 1.186 11 Y CA -0.272 57.653 58.100 -0.291 0.000 1.266 11 Y CB 0.093 38.486 38.460 -0.112 0.000 1.101 11 Y HN -0.045 nan 8.280 nan 0.000 0.517 12 L N 0.192 121.224 121.223 -0.318 0.000 2.334 12 L HA 0.511 4.850 4.340 -0.001 0.000 0.273 12 L C -0.372 176.381 176.870 -0.195 0.000 1.013 12 L CA -0.763 53.930 54.840 -0.245 0.000 0.816 12 L CB 2.310 44.193 42.059 -0.292 0.000 1.278 12 L HN -0.008 nan 8.230 nan 0.000 0.431 13 E N 0.335 120.471 120.200 -0.105 0.000 2.288 13 E HA 0.426 4.775 4.350 -0.001 0.000 0.268 13 E C -1.057 175.519 176.600 -0.041 0.000 0.885 13 E CA -0.639 55.717 56.400 -0.072 0.000 0.767 13 E CB 2.498 32.170 29.700 -0.046 0.000 1.220 13 E HN 0.612 nan 8.360 nan 0.000 0.427 14 T N 0.337 114.872 114.554 -0.032 0.000 2.922 14 T HA 0.569 4.918 4.350 -0.001 0.000 0.285 14 T C 0.103 174.790 174.700 -0.022 0.000 1.005 14 T CA -0.786 61.303 62.100 -0.018 0.000 1.061 14 T CB 0.658 69.520 68.868 -0.010 0.000 1.007 14 T HN 0.214 nan 8.240 nan 0.000 0.502 15 L N 1.941 123.149 121.223 -0.027 0.000 2.330 15 L HA 0.374 4.714 4.340 -0.001 0.000 0.271 15 L C -1.578 175.272 176.870 -0.034 0.000 1.013 15 L CA -2.814 52.008 54.840 -0.030 0.000 0.816 15 L CB 2.102 44.141 42.059 -0.035 0.000 1.287 15 L HN 0.411 nan 8.230 nan 0.000 0.435 16 P HA -0.162 nan 4.420 nan 0.000 0.220 16 P C -0.577 176.701 177.300 -0.037 0.000 1.144 16 P CA 1.176 64.259 63.100 -0.029 0.000 0.800 16 P CB 0.085 31.770 31.700 -0.024 0.000 0.772 17 Q N -3.771 116.001 119.800 -0.045 0.000 2.522 17 Q HA 0.140 4.479 4.340 -0.001 0.000 0.285 17 Q C -0.731 175.223 176.000 -0.076 0.000 0.982 17 Q CA -0.632 55.138 55.803 -0.056 0.000 0.805 17 Q CB -0.196 28.514 28.738 -0.047 0.000 1.457 17 Q HN -0.327 nan 8.270 nan 0.000 0.394 18 T N 1.750 116.247 114.554 -0.094 0.000 4.216 18 T HA 0.152 4.502 4.350 -0.001 0.000 0.221 18 T C 0.319 174.942 174.700 -0.128 0.000 0.939 18 T CA 1.074 63.099 62.100 -0.126 0.000 1.218 18 T CB -1.118 67.666 68.868 -0.140 0.000 1.266 18 T HN 0.560 nan 8.240 nan 0.000 0.917 19 S N 0.850 116.480 115.700 -0.117 0.000 2.847 19 S HA 0.386 4.855 4.470 -0.001 0.000 0.254 19 S C 1.190 175.713 174.600 -0.128 0.000 1.039 19 S CA -0.202 57.928 58.200 -0.117 0.000 1.113 19 S CB 0.455 63.614 63.200 -0.068 0.000 1.092 19 S HN 0.568 nan 8.310 nan 0.000 0.620 20 G N 2.044 110.767 108.800 -0.129 0.000 2.580 20 G HA2 0.483 4.442 3.960 -0.001 0.000 0.225 20 G HA3 0.483 4.442 3.960 -0.001 0.000 0.225 20 G C 0.269 175.088 174.900 -0.134 0.000 1.521 20 G CA -0.877 44.168 45.100 -0.092 0.000 1.068 20 G HN 0.398 nan 8.290 nan 0.000 0.564 21 M N -0.590 118.986 119.600 -0.041 0.000 2.219 21 M HA 0.164 4.644 4.480 -0.001 0.000 0.307 21 M C -0.866 175.414 176.300 -0.033 0.000 1.116 21 M CA 0.599 55.909 55.300 0.017 0.000 1.181 21 M CB 0.384 33.056 32.600 0.120 0.000 1.410 21 M HN 0.366 nan 8.290 nan 0.000 0.454 22 Y N 0.665 121.011 120.300 0.077 0.000 2.361 22 Y HA 0.260 4.809 4.550 -0.001 0.000 0.332 22 Y C 0.243 176.310 175.900 0.278 0.000 1.101 22 Y CA -0.629 57.568 58.100 0.162 0.000 1.137 22 Y CB 1.287 39.846 38.460 0.166 0.000 1.207 22 Y HN 0.502 nan 8.280 nan 0.000 0.463 23 M N 4.130 123.982 119.600 0.420 0.000 3.254 23 M HA 0.251 4.731 4.480 -0.001 0.000 0.257 23 M C 0.646 177.142 176.300 0.326 0.000 1.490 23 M CA -0.331 55.198 55.300 0.381 0.000 1.620 23 M CB -1.058 31.735 32.600 0.322 0.000 1.157 23 M HN 0.774 nan 8.290 nan 0.000 0.541 24 G N 3.238 112.250 108.800 0.353 0.000 2.224 24 G HA2 0.100 4.059 3.960 -0.001 0.000 0.357 24 G HA3 0.100 4.059 3.960 -0.001 0.000 0.357 24 G C -0.188 174.701 174.900 -0.018 0.000 1.436 24 G CA 0.217 45.302 45.100 -0.025 0.000 1.070 24 G HN 0.875 nan 8.290 nan 0.000 0.556 25 N N -4.630 114.046 118.700 -0.039 0.000 3.046 25 N HA 0.478 5.218 4.740 -0.001 0.000 0.243 25 N C 0.473 176.014 175.510 0.052 0.000 1.452 25 N CA 0.148 53.136 53.050 -0.104 0.000 0.882 25 N CB 0.923 39.332 38.487 -0.129 0.000 1.425 25 N HN 0.590 nan 8.380 nan 0.000 0.517 26 A N 0.054 122.828 122.820 -0.076 0.000 2.019 26 A HA -0.126 4.193 4.320 -0.001 0.000 0.219 26 A C 2.106 179.687 177.584 -0.005 0.000 1.164 26 A CA 2.085 54.136 52.037 0.023 0.000 0.644 26 A CB -1.173 17.833 19.000 0.010 0.000 0.805 26 A HN 0.701 nan 8.150 nan 0.000 0.449 27 S N -0.303 115.382 115.700 -0.024 0.000 2.355 27 S HA -0.028 4.441 4.470 -0.001 0.000 0.222 27 S C 0.855 175.442 174.600 -0.022 0.000 1.031 27 S CA 0.261 58.444 58.200 -0.027 0.000 0.993 27 S CB -0.609 62.569 63.200 -0.038 0.000 0.859 27 S HN 0.447 nan 8.310 nan 0.000 0.453 28 I N 2.892 123.446 120.570 -0.026 0.000 3.022 28 I HA -0.081 4.089 4.170 -0.001 0.000 0.290 28 I C 1.167 177.311 176.117 0.045 0.000 1.212 28 I CA -0.039 61.243 61.300 -0.029 0.000 1.377 28 I CB -0.029 37.864 38.000 -0.177 0.000 1.417 28 I HN 0.370 nan 8.210 nan 0.000 0.540 29 I N 7.837 128.415 120.570 0.013 0.000 2.623 29 I HA -0.003 4.166 4.170 -0.001 0.000 0.214 29 I C -1.227 174.903 176.117 0.021 0.000 1.055 29 I CA -0.255 61.049 61.300 0.006 0.000 1.386 29 I CB -1.259 36.738 38.000 -0.004 0.000 1.217 29 I HN 0.386 nan 8.210 nan 0.000 0.405 30 P HA -0.103 nan 4.420 nan 0.000 0.243 30 P C -0.781 176.545 177.300 0.042 0.000 1.107 30 P CA 0.678 63.787 63.100 0.014 0.000 0.848 30 P CB -0.090 31.620 31.700 0.016 0.000 0.771 31 R N 3.162 123.651 120.500 -0.018 0.000 2.811 31 R HA 0.116 4.456 4.340 -0.001 0.000 0.265 31 R C 0.545 176.802 176.300 -0.071 0.000 1.026 31 R CA 0.339 56.447 56.100 0.013 0.000 1.142 31 R CB 0.209 30.340 30.300 -0.282 0.000 1.027 31 R HN 0.414 nan 8.270 nan 0.000 0.465 32 N N 1.558 120.354 118.700 0.160 0.000 2.675 32 N HA 0.083 4.822 4.740 -0.001 0.000 0.254 32 N C 0.064 175.589 175.510 0.026 0.000 1.224 32 N CA -0.101 52.938 53.050 -0.019 0.000 0.777 32 N CB 0.471 39.022 38.487 0.107 0.000 1.256 32 N HN 0.500 nan 8.380 nan 0.000 0.531 33 Y N 0.960 121.401 120.300 0.234 0.000 2.333 33 Y HA -0.112 4.438 4.550 -0.001 0.000 0.290 33 Y C 1.970 177.958 175.900 0.147 0.000 1.144 33 Y CA 0.893 59.125 58.100 0.220 0.000 1.228 33 Y CB 0.356 38.921 38.460 0.175 0.000 0.985 33 Y HN 0.239 nan 8.280 nan 0.000 0.542 34 R N -0.178 120.421 120.500 0.165 0.000 2.210 34 R HA -0.008 4.331 4.340 -0.001 0.000 0.203 34 R C 2.030 178.347 176.300 0.028 0.000 1.010 34 R CA 0.626 56.785 56.100 0.099 0.000 1.008 34 R CB 0.046 30.396 30.300 0.084 0.000 0.923 34 R HN 0.207 nan 8.270 nan 0.000 0.469 35 K N -0.082 120.260 120.400 -0.098 0.000 2.168 35 K HA 0.049 4.368 4.320 -0.001 0.000 0.201 35 K C -0.400 175.983 176.600 -0.361 0.000 1.049 35 K CA 0.606 56.700 56.287 -0.323 0.000 0.974 35 K CB 0.382 32.475 32.500 -0.678 0.000 0.792 35 K HN -0.009 nan 8.250 nan 0.000 0.463 36 Y N 1.184 121.511 120.300 0.045 0.000 2.331 36 Y HA 0.174 4.723 4.550 -0.001 0.000 0.338 36 Y C 1.042 177.064 175.900 0.203 0.000 0.976 36 Y CA -0.693 57.432 58.100 0.042 0.000 1.137 36 Y CB 1.434 39.683 38.460 -0.351 0.000 1.172 36 Y HN -0.059 nan 8.280 nan 0.000 0.478 37 L N 2.032 123.504 121.223 0.414 0.000 2.013 37 L HA -0.310 4.030 4.340 -0.001 0.000 0.212 37 L C 2.010 179.122 176.870 0.404 0.000 1.073 37 L CA 1.839 56.943 54.840 0.440 0.000 0.753 37 L CB -0.224 42.114 42.059 0.465 0.000 0.890 37 L HN 0.823 nan 8.230 nan 0.000 0.432 38 Y N 0.006 120.445 120.300 0.231 0.000 2.165 38 Y HA -0.319 4.231 4.550 -0.001 0.000 0.286 38 Y C 2.618 178.646 175.900 0.213 0.000 1.155 38 Y CA 2.030 60.161 58.100 0.051 0.000 1.164 38 Y CB -0.249 38.279 38.460 0.114 0.000 0.978 38 Y HN 0.313 nan 8.280 nan 0.000 0.513 39 H N -0.862 118.347 119.070 0.232 0.000 2.357 39 H HA -0.031 4.524 4.556 -0.001 0.000 0.301 39 H C 2.323 177.824 175.328 0.289 0.000 1.082 39 H CA 1.075 57.278 56.048 0.258 0.000 1.342 39 H CB -0.955 29.035 29.762 0.380 0.000 1.389 39 H HN 0.419 nan 8.280 nan 0.000 0.511 40 A N 0.570 123.683 122.820 0.488 0.000 1.883 40 A HA -0.269 4.050 4.320 -0.001 0.000 0.217 40 A C 2.230 179.879 177.584 0.109 0.000 1.186 40 A CA 1.827 54.164 52.037 0.501 0.000 0.624 40 A CB -1.150 18.255 19.000 0.675 0.000 0.822 40 A HN 0.494 nan 8.150 nan 0.000 0.444 41 Y N 1.032 121.075 120.300 -0.428 0.000 2.053 41 Y HA -0.251 4.299 4.550 -0.001 0.000 0.277 41 Y C 2.029 177.383 175.900 -0.910 0.000 1.159 41 Y CA 1.879 59.148 58.100 -1.386 0.000 1.125 41 Y CB -0.726 36.837 38.460 -1.495 0.000 0.969 41 Y HN 0.243 nan 8.280 nan 0.000 0.492 42 L N -0.166 120.474 121.223 -0.971 0.000 2.043 42 L HA -0.266 4.073 4.340 -0.001 0.000 0.212 42 L C 2.801 179.309 176.870 -0.602 0.000 1.075 42 L CA 1.431 55.773 54.840 -0.829 0.000 0.752 42 L CB -1.460 40.281 42.059 -0.529 0.000 0.891 42 L HN 0.332 nan 8.230 nan 0.000 0.432 43 A N -0.500 122.039 122.820 -0.469 0.000 1.908 43 A HA -0.290 4.030 4.320 -0.001 0.000 0.218 43 A C 2.223 179.586 177.584 -0.368 0.000 1.181 43 A CA 1.847 53.599 52.037 -0.476 0.000 0.627 43 A CB -0.889 17.716 19.000 -0.658 0.000 0.818 43 A HN 0.479 nan 8.150 nan 0.000 0.445 44 Y N -0.006 119.885 120.300 -0.682 0.000 2.089 44 Y HA -0.226 4.323 4.550 -0.001 0.000 0.282 44 Y C 2.392 177.899 175.900 -0.654 0.000 1.139 44 Y CA 2.047 59.592 58.100 -0.924 0.000 1.123 44 Y CB -0.438 37.262 38.460 -1.267 0.000 0.980 44 Y HN 0.216 nan 8.280 nan 0.000 0.493 45 M N 0.507 119.590 119.600 -0.862 0.000 2.088 45 M HA -0.266 4.213 4.480 -0.001 0.000 0.256 45 M C 2.229 178.258 176.300 -0.451 0.000 1.071 45 M CA 1.975 56.826 55.300 -0.748 0.000 1.097 45 M CB -1.506 30.658 32.600 -0.727 0.000 1.315 45 M HN 0.383 nan 8.290 nan 0.000 0.406 46 E N 0.215 120.174 120.200 -0.402 0.000 2.085 46 E HA -0.153 4.197 4.350 -0.001 0.000 0.194 46 E C 1.908 178.380 176.600 -0.214 0.000 0.994 46 E CA 1.741 57.989 56.400 -0.254 0.000 0.801 46 E CB -0.082 29.474 29.700 -0.241 0.000 0.743 46 E HN 0.458 nan 8.360 nan 0.000 0.453 47 A N 0.625 123.287 122.820 -0.264 0.000 2.019 47 A HA -0.161 4.159 4.320 -0.001 0.000 0.219 47 A C 1.561 179.034 177.584 -0.185 0.000 1.164 47 A CA 1.588 53.520 52.037 -0.175 0.000 0.644 47 A CB -0.445 18.494 19.000 -0.100 0.000 0.805 47 A HN 0.280 nan 8.150 nan 0.000 0.449 48 N N -1.131 117.393 118.700 -0.293 0.000 2.279 48 N HA 0.379 5.118 4.740 -0.001 0.000 0.226 48 N C 0.649 176.201 175.510 0.070 0.000 1.126 48 N CA 0.714 53.678 53.050 -0.143 0.000 0.846 48 N CB 0.655 38.943 38.487 -0.333 0.000 1.050 48 N HN 0.499 nan 8.380 nan 0.000 0.502 49 G N 0.364 109.149 108.800 -0.024 0.000 2.198 49 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.257 49 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.257 49 G C -0.878 173.893 174.900 -0.214 0.000 1.042 49 G CA -0.128 44.905 45.100 -0.111 0.000 0.791 49 G HN 0.313 nan 8.290 nan 0.000 0.502 50 Y N -0.822 119.358 120.300 -0.201 0.000 2.328 50 Y HA 0.600 5.150 4.550 -0.001 0.000 0.337 50 Y C 1.397 177.195 175.900 -0.171 0.000 0.966 50 Y CA -1.344 56.654 58.100 -0.170 0.000 1.136 50 Y CB 1.491 39.838 38.460 -0.189 0.000 1.170 50 Y HN 0.103 nan 8.280 nan 0.000 0.470 51 R N 0.039 120.523 120.500 -0.027 0.000 2.210 51 R HA 0.113 4.452 4.340 -0.001 0.000 0.203 51 R C -0.481 175.802 176.300 -0.028 0.000 1.010 51 R CA 0.314 56.385 56.100 -0.048 0.000 1.008 51 R CB 0.008 30.273 30.300 -0.057 0.000 0.923 51 R HN 0.402 nan 8.270 nan 0.000 0.469 52 N N 1.648 120.356 118.700 0.014 0.000 2.501 52 N HA 0.199 4.938 4.740 -0.001 0.000 0.245 52 N C -0.783 174.753 175.510 0.043 0.000 0.974 52 N CA -0.340 52.728 53.050 0.030 0.000 0.941 52 N CB 2.302 40.817 38.487 0.046 0.000 1.122 52 N HN -0.027 nan 8.380 nan 0.000 0.507 53 V N 0.032 119.953 119.914 0.010 0.000 2.769 53 V HA 0.569 4.688 4.120 -0.001 0.000 0.312 53 V C 0.320 176.516 176.094 0.170 0.000 1.058 53 V CA -1.109 61.202 62.300 0.020 0.000 0.952 53 V CB 1.356 33.053 31.823 -0.211 0.000 1.019 53 V HN 0.384 nan 8.190 nan 0.000 0.445 54 L N 3.872 125.299 121.223 0.339 0.000 2.485 54 L HA 0.289 4.629 4.340 -0.001 0.000 0.275 54 L C 1.252 178.361 176.870 0.397 0.000 1.207 54 L CA 0.555 55.597 54.840 0.338 0.000 0.855 54 L CB 0.985 43.260 42.059 0.360 0.000 1.114 54 L HN 1.098 nan 8.230 nan 0.000 0.485 55 S N 2.646 118.517 115.700 0.285 0.000 2.608 55 S HA 0.095 4.564 4.470 -0.001 0.000 0.261 55 S C 1.099 175.867 174.600 0.280 0.000 1.314 55 S CA -0.658 57.691 58.200 0.248 0.000 0.992 55 S CB 0.795 64.067 63.200 0.121 0.000 0.935 55 S HN 0.706 nan 8.310 nan 0.000 0.564 56 L N 1.213 122.423 121.223 -0.021 0.000 2.012 56 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 56 L C 2.727 179.637 176.870 0.067 0.000 1.073 56 L CA 2.249 56.956 54.840 -0.222 0.000 0.748 56 L CB -0.649 41.113 42.059 -0.495 0.000 0.891 56 L HN 0.995 nan 8.230 nan 0.000 0.431 57 K N -0.808 119.613 120.400 0.035 0.000 2.020 57 K HA -0.262 4.057 4.320 -0.001 0.000 0.212 57 K C 1.976 178.625 176.600 0.082 0.000 1.050 57 K CA 1.676 57.994 56.287 0.052 0.000 0.929 57 K CB -0.532 31.988 32.500 0.033 0.000 0.714 57 K HN 0.208 nan 8.250 nan 0.000 0.443 58 M N 0.434 120.100 119.600 0.110 0.000 2.086 58 M HA -0.076 4.403 4.480 -0.001 0.000 0.261 58 M C 2.287 178.653 176.300 0.110 0.000 1.067 58 M CA 1.375 56.737 55.300 0.103 0.000 1.116 58 M CB -1.070 31.603 32.600 0.122 0.000 1.348 58 M HN 0.200 nan 8.290 nan 0.000 0.407 59 F N 1.059 121.035 119.950 0.043 0.000 2.095 59 F HA -0.136 4.391 4.527 -0.001 0.000 0.298 59 F C 2.238 178.016 175.800 -0.036 0.000 1.104 59 F CA 1.904 59.893 58.000 -0.019 0.000 1.232 59 F CB -0.860 38.189 39.000 0.083 0.000 0.987 59 F HN 0.203 nan 8.300 nan 0.000 0.475 60 G N 0.541 109.423 108.800 0.136 0.000 2.491 60 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.218 60 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.218 60 G C 1.654 176.471 174.900 -0.138 0.000 1.180 60 G CA 1.202 46.304 45.100 0.003 0.000 0.774 60 G HN 0.383 nan 8.290 nan 0.000 0.562 61 L N 1.267 122.444 121.223 -0.077 0.000 2.012 61 L HA 0.046 4.385 4.340 -0.001 0.000 0.210 61 L C 3.091 179.875 176.870 -0.144 0.000 1.073 61 L CA 2.071 56.862 54.840 -0.081 0.000 0.748 61 L CB -0.771 41.268 42.059 -0.033 0.000 0.891 61 L HN 0.264 nan 8.230 nan 0.000 0.431 62 G N -1.309 107.376 108.800 -0.192 0.000 2.402 62 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.216 62 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.216 62 G C 1.652 176.365 174.900 -0.311 0.000 1.162 62 G CA 0.663 45.634 45.100 -0.214 0.000 0.777 62 G HN 0.290 nan 8.290 nan 0.000 0.539 63 L N 1.324 122.224 121.223 -0.538 0.000 2.017 63 L HA -0.191 4.149 4.340 -0.001 0.000 0.234 63 L C 0.666 177.261 176.870 -0.459 0.000 1.097 63 L CA 2.799 57.262 54.840 -0.627 0.000 0.816 63 L CB -1.057 40.516 42.059 -0.810 0.000 0.914 63 L HN 0.230 nan 8.230 nan 0.000 0.444 64 P HA -0.165 nan 4.420 nan 0.000 0.216 64 P C 1.758 179.004 177.300 -0.089 0.000 1.154 64 P CA 2.010 64.970 63.100 -0.234 0.000 0.865 64 P CB -0.118 31.520 31.700 -0.103 0.000 0.789 65 V N 0.150 120.012 119.914 -0.087 0.000 2.244 65 V HA -0.234 3.886 4.120 -0.001 0.000 0.244 65 V C 2.944 179.055 176.094 0.028 0.000 1.042 65 V CA 2.165 64.453 62.300 -0.020 0.000 1.006 65 V CB -1.352 30.459 31.823 -0.020 0.000 0.641 65 V HN -0.013 nan 8.190 nan 0.000 0.446 66 M N -0.740 118.878 119.600 0.030 0.000 2.202 66 M HA -0.187 4.292 4.480 -0.001 0.000 0.262 66 M C 2.180 178.585 176.300 0.176 0.000 1.063 66 M CA 1.839 57.236 55.300 0.161 0.000 1.097 66 M CB -0.461 32.225 32.600 0.144 0.000 1.382 66 M HN 0.284 nan 8.290 nan 0.000 0.413 67 L N -0.312 120.936 121.223 0.042 0.000 2.027 67 L HA -0.236 4.103 4.340 -0.001 0.000 0.206 67 L C 2.528 179.464 176.870 0.110 0.000 1.074 67 L CA 1.377 56.246 54.840 0.047 0.000 0.745 67 L CB -0.508 41.544 42.059 -0.011 0.000 0.898 67 L HN 0.269 nan 8.230 nan 0.000 0.433 68 K N -0.102 120.347 120.400 0.082 0.000 2.097 68 K HA -0.192 4.127 4.320 -0.001 0.000 0.206 68 K C 1.962 178.617 176.600 0.091 0.000 1.049 68 K CA 1.175 57.508 56.287 0.077 0.000 0.933 68 K CB 0.095 32.628 32.500 0.054 0.000 0.717 68 K HN 0.295 nan 8.250 nan 0.000 0.442 69 E N -0.504 119.768 120.200 0.120 0.000 2.118 69 E HA -0.213 4.137 4.350 -0.001 0.000 0.195 69 E C 1.385 178.018 176.600 0.054 0.000 0.992 69 E CA 1.296 57.762 56.400 0.110 0.000 0.804 69 E CB -0.082 29.762 29.700 0.240 0.000 0.741 69 E HN 0.484 nan 8.360 nan 0.000 0.458 70 Y N -0.169 120.146 120.300 0.025 0.000 2.490 70 Y HA 0.156 4.706 4.550 -0.000 0.000 0.281 70 Y C 1.441 177.332 175.900 -0.015 0.000 1.174 70 Y CA 0.496 58.581 58.100 -0.026 0.000 1.295 70 Y CB 0.751 39.134 38.460 -0.129 0.000 1.062 70 Y HN 0.117 nan 8.280 nan 0.000 0.522 71 G N 0.832 109.708 108.800 0.127 0.000 2.182 71 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.248 71 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.248 71 G C -0.320 174.620 174.900 0.066 0.000 1.042 71 G CA 0.049 45.195 45.100 0.077 0.000 0.775 71 G HN 0.265 nan 8.290 nan 0.000 0.501 72 L N -0.728 120.539 121.223 0.072 0.000 2.319 72 L HA 0.502 4.842 4.340 -0.001 0.000 0.267 72 L C 0.263 177.167 176.870 0.057 0.000 1.011 72 L CA -1.027 53.841 54.840 0.047 0.000 0.818 72 L CB 1.740 43.813 42.059 0.023 0.000 1.316 72 L HN 0.151 nan 8.230 nan 0.000 0.432 73 N N 0.875 119.604 118.700 0.049 0.000 2.501 73 N HA 0.210 4.949 4.740 -0.001 0.000 0.245 73 N C -1.193 174.366 175.510 0.082 0.000 0.974 73 N CA -0.577 52.508 53.050 0.059 0.000 0.941 73 N CB 1.134 39.636 38.487 0.026 0.000 1.122 73 N HN 0.376 nan 8.380 nan 0.000 0.507 74 Y N 2.377 122.667 120.300 -0.016 0.000 2.497 74 Y HA 0.045 4.594 4.550 -0.001 0.000 0.334 74 Y C -0.288 175.603 175.900 -0.015 0.000 1.199 74 Y CA 0.388 58.476 58.100 -0.020 0.000 1.425 74 Y CB 0.572 39.020 38.460 -0.022 0.000 1.291 74 Y HN 0.405 nan 8.280 nan 0.000 0.562 75 E N 5.866 125.633 120.200 -0.722 0.000 2.281 75 E HA 0.201 4.551 4.350 -0.001 0.000 0.266 75 E C -1.127 175.029 176.600 -0.740 0.000 0.893 75 E CA -0.814 55.226 56.400 -0.599 0.000 0.798 75 E CB 1.504 31.042 29.700 -0.271 0.000 1.245 75 E HN 0.655 nan 8.360 nan 0.000 0.410 76 K N 1.589 121.613 120.400 -0.627 0.000 2.245 76 K HA 0.817 5.137 4.320 -0.001 0.000 0.234 76 K C -0.460 176.033 176.600 -0.178 0.000 1.021 76 K CA -0.938 55.132 56.287 -0.361 0.000 0.898 76 K CB 2.304 34.688 32.500 -0.194 0.000 1.163 76 K HN 0.300 nan 8.250 nan 0.000 0.459 77 R N -0.486 119.956 120.500 -0.096 0.000 2.647 77 R HA 0.220 4.559 4.340 -0.001 0.000 0.260 77 R C -1.574 174.725 176.300 -0.001 0.000 1.154 77 R CA 0.263 56.331 56.100 -0.054 0.000 1.029 77 R CB -0.260 29.995 30.300 -0.074 0.000 1.262 77 R HN 0.944 nan 8.270 nan 0.000 0.437 78 H N 0.975 120.058 119.070 0.020 0.000 2.803 78 H HA 0.573 5.128 4.556 -0.001 0.000 0.330 78 H C 0.270 175.636 175.328 0.063 0.000 1.057 78 H CA 0.582 56.661 56.048 0.051 0.000 1.458 78 H CB 0.652 30.439 29.762 0.041 0.000 1.470 78 H HN 0.906 nan 8.280 nan 0.000 0.560 79 T N -1.727 112.890 114.554 0.105 0.000 2.812 79 T HA 0.564 4.914 4.350 -0.001 0.000 0.294 79 T C 1.662 176.428 174.700 0.110 0.000 1.159 79 T CA 0.278 62.449 62.100 0.118 0.000 1.008 79 T CB 0.715 69.696 68.868 0.188 0.000 1.289 79 T HN 0.939 nan 8.240 nan 0.000 0.514 80 K N -0.414 120.040 120.400 0.089 0.000 2.160 80 K HA 0.017 4.337 4.320 -0.001 0.000 0.206 80 K C 2.659 179.286 176.600 0.044 0.000 1.047 80 K CA 2.858 59.179 56.287 0.056 0.000 0.930 80 K CB -1.921 30.605 32.500 0.043 0.000 0.720 80 K HN 1.019 nan 8.250 nan 0.000 0.450 81 Q N -1.027 118.812 119.800 0.066 0.000 2.061 81 Q HA 0.449 4.789 4.340 -0.001 0.000 0.195 81 Q C 2.023 178.042 176.000 0.032 0.000 0.967 81 Q CA 2.246 58.023 55.803 -0.042 0.000 0.829 81 Q CB -0.174 28.368 28.738 -0.328 0.000 0.900 81 Q HN 1.253 nan 8.270 nan 0.000 0.450 82 G N -1.488 107.422 108.800 0.183 0.000 2.563 82 G HA2 0.335 4.295 3.960 -0.001 0.000 0.068 82 G HA3 0.335 4.295 3.960 -0.001 0.000 0.068 82 G C -1.251 173.794 174.900 0.242 0.000 1.001 82 G CA -0.188 45.020 45.100 0.180 0.000 1.188 82 G HN 0.502 nan 8.290 nan 0.000 0.512 83 I N 2.060 122.794 120.570 0.274 0.000 2.354 83 I HA 0.474 4.644 4.170 -0.001 0.000 0.292 83 I C -0.038 176.195 176.117 0.193 0.000 0.989 83 I CA -0.399 61.020 61.300 0.197 0.000 1.188 83 I CB 1.840 39.941 38.000 0.169 0.000 1.342 83 I HN 0.510 nan 8.210 nan 0.000 0.457 84 Q N 5.159 124.939 119.800 -0.034 0.000 2.312 84 Q HA 0.499 4.838 4.340 -0.001 0.000 0.263 84 Q C -1.004 174.863 176.000 -0.223 0.000 0.995 84 Q CA -0.508 55.058 55.803 -0.395 0.000 0.853 84 Q CB 1.955 30.267 28.738 -0.709 0.000 1.300 84 Q HN 0.660 nan 8.270 nan 0.000 0.448 85 T N 1.831 116.272 114.554 -0.187 0.000 2.884 85 T HA 0.249 4.598 4.350 -0.001 0.000 0.277 85 T C 0.353 174.970 174.700 -0.138 0.000 0.976 85 T CA -0.756 61.278 62.100 -0.109 0.000 0.956 85 T CB 0.481 69.404 68.868 0.092 0.000 1.113 85 T HN 0.783 nan 8.240 nan 0.000 0.554 86 N N 0.896 119.528 118.700 -0.114 0.000 2.458 86 N HA 0.174 4.914 4.740 -0.001 0.000 0.274 86 N C -0.828 174.664 175.510 -0.030 0.000 1.242 86 N CA -0.188 52.809 53.050 -0.088 0.000 0.904 86 N CB -0.088 38.336 38.487 -0.106 0.000 1.206 86 N HN 0.398 nan 8.380 nan 0.000 0.510 87 L N 0.411 121.636 121.223 0.003 0.000 2.354 87 L HA 0.608 4.948 4.340 -0.001 0.000 0.269 87 L C -0.048 176.837 176.870 0.025 0.000 1.005 87 L CA -0.673 54.184 54.840 0.029 0.000 0.819 87 L CB 2.165 44.274 42.059 0.083 0.000 1.311 87 L HN 0.121 nan 8.230 nan 0.000 0.423 88 T N -0.996 113.568 114.554 0.015 0.000 2.883 88 T HA 0.603 4.952 4.350 -0.001 0.000 0.301 88 T C -0.620 174.095 174.700 0.025 0.000 1.158 88 T CA -0.906 61.212 62.100 0.032 0.000 1.007 88 T CB 1.340 70.227 68.868 0.032 0.000 1.186 88 T HN 0.319 nan 8.240 nan 0.000 0.499 89 L N 2.139 123.392 121.223 0.051 0.000 2.367 89 L HA 0.372 4.712 4.340 -0.001 0.000 0.275 89 L C 1.012 177.935 176.870 0.089 0.000 1.129 89 L CA -0.849 54.010 54.840 0.032 0.000 0.839 89 L CB 0.429 42.449 42.059 -0.066 0.000 1.133 89 L HN 0.610 nan 8.230 nan 0.000 0.453 90 K N 1.580 122.015 120.400 0.059 0.000 2.234 90 K HA -0.069 4.251 4.320 -0.001 0.000 0.251 90 K C 0.904 177.612 176.600 0.179 0.000 1.011 90 K CA -0.222 56.105 56.287 0.067 0.000 0.889 90 K CB 0.657 33.145 32.500 -0.018 0.000 1.011 90 K HN 0.501 nan 8.250 nan 0.000 0.505 91 E N 1.881 122.171 120.200 0.150 0.000 2.038 91 E HA -0.236 4.114 4.350 -0.001 0.000 0.195 91 E C 1.427 178.183 176.600 0.259 0.000 1.000 91 E CA 1.996 58.523 56.400 0.213 0.000 0.803 91 E CB -0.089 29.642 29.700 0.052 0.000 0.750 91 E HN 0.570 nan 8.360 nan 0.000 0.448 92 E N 0.690 120.969 120.200 0.132 0.000 2.233 92 E HA -0.224 4.125 4.350 -0.001 0.000 0.199 92 E C 2.110 178.812 176.600 0.170 0.000 1.004 92 E CA 1.351 57.834 56.400 0.140 0.000 0.819 92 E CB -0.733 29.013 29.700 0.076 0.000 0.738 92 E HN 0.209 nan 8.360 nan 0.000 0.478 93 S N 0.903 116.665 115.700 0.103 0.000 2.365 93 S HA -0.172 4.297 4.470 -0.001 0.000 0.225 93 S C 1.781 175.863 174.600 -0.863 0.000 1.039 93 S CA 1.501 59.389 58.200 -0.520 0.000 1.033 93 S CB -0.567 62.212 63.200 -0.701 0.000 0.887 93 S HN 0.351 nan 8.310 nan 0.000 0.447 94 Y N 1.427 121.519 120.300 -0.348 0.000 2.151 94 Y HA -0.130 4.420 4.550 -0.001 0.000 0.284 94 Y C 2.749 178.533 175.900 -0.194 0.000 1.166 94 Y CA 1.120 59.062 58.100 -0.263 0.000 1.163 94 Y CB -0.994 37.380 38.460 -0.144 0.000 0.974 94 Y HN 0.361 nan 8.280 nan 0.000 0.511 95 G N -1.136 107.674 108.800 0.017 0.000 2.492 95 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.214 95 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.214 95 G C 1.193 176.104 174.900 0.019 0.000 1.147 95 G CA 0.735 45.851 45.100 0.027 0.000 0.809 95 G HN 0.238 nan 8.290 nan 0.000 0.533 96 D N 0.081 120.490 120.400 0.016 0.000 2.077 96 D HA -0.039 4.601 4.640 -0.001 0.000 0.196 96 D C 2.158 178.575 176.300 0.196 0.000 0.986 96 D CA 1.380 55.481 54.000 0.168 0.000 0.829 96 D CB -0.113 40.966 40.800 0.465 0.000 0.983 96 D HN 0.710 nan 8.370 nan 0.000 0.453 97 W N -0.761 120.525 121.300 -0.022 0.000 2.576 97 W HA 0.317 4.977 4.660 -0.000 0.000 0.236 97 W C 0.128 176.588 176.519 -0.098 0.000 0.989 97 W CA -0.386 56.926 57.345 -0.055 0.000 1.254 97 W CB 0.073 29.514 29.460 -0.031 0.000 0.857 97 W HN -0.230 nan 8.180 nan 0.000 0.662 98 L N 4.711 125.566 121.223 -0.614 0.000 2.640 98 L HA 0.040 4.379 4.340 -0.001 0.000 0.280 98 L C -1.685 175.102 176.870 -0.139 0.000 1.229 98 L CA -0.701 53.864 54.840 -0.458 0.000 0.919 98 L CB 0.166 41.761 42.059 -0.773 0.000 1.168 98 L HN -0.452 nan 8.230 nan 0.000 0.496 99 P HA 0.084 nan 4.420 nan 0.000 0.269 99 P C -0.835 176.508 177.300 0.071 0.000 1.209 99 P CA 0.025 63.149 63.100 0.041 0.000 0.776 99 P CB 0.652 32.418 31.700 0.111 0.000 0.876 100 K N 0.000 120.437 120.400 0.061 0.000 2.780 100 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 100 K CA 0.000 56.324 56.287 0.062 0.000 0.838 100 K CB 0.000 32.527 32.500 0.045 0.000 1.064 100 K HN 0.000 nan 8.250 nan 0.000 0.543