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 1kj1_1_P DATA FIRST_RESID 1 DATA SEQUENCE RNLLTNGEGL YAGQSLDVEP YHFIMQEDcN LVLYDHSTSV WASNTGILGK DATA SEQUENCE KGcKAVLQSD GNFVVYDAEG RSLWASHSVR GNGNYVLVLQ EDGNVVIYGS DATA SEQUENCE DIWSTGTYK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.312 176.300 0.020 0.000 0.893 1 R CA 0.000 56.113 56.100 0.022 0.000 0.921 1 R CB 0.000 30.319 30.300 0.032 0.000 0.687 2 N N 3.941 122.651 118.700 0.017 0.000 2.171 2 N HA 0.105 4.844 4.740 -0.001 0.000 0.212 2 N C -0.225 175.286 175.510 0.002 0.000 1.184 2 N CA 0.102 53.158 53.050 0.011 0.000 0.888 2 N CB 0.418 38.910 38.487 0.008 0.000 1.038 2 N HN 0.323 nan 8.380 nan 0.000 0.517 3 L N -2.165 119.064 121.223 0.010 0.000 2.479 3 L HA 0.743 5.083 4.340 -0.001 0.000 0.255 3 L C -1.810 175.071 176.870 0.018 0.000 1.026 3 L CA -1.477 53.365 54.840 0.003 0.000 0.842 3 L CB 0.431 42.493 42.059 0.004 0.000 1.444 3 L HN -0.221 nan 8.230 nan 0.000 0.409 4 L N 1.336 122.565 121.223 0.010 0.000 2.409 4 L HA 0.823 5.162 4.340 -0.001 0.000 0.272 4 L C 0.504 177.398 176.870 0.041 0.000 0.980 4 L CA 0.277 55.137 54.840 0.033 0.000 0.826 4 L CB 1.924 44.008 42.059 0.042 0.000 1.268 4 L HN 1.116 nan 8.230 nan 0.000 0.407 5 T N -0.460 114.124 114.554 0.051 0.000 2.893 5 T HA 0.477 4.827 4.350 -0.001 0.000 0.279 5 T C 0.348 175.094 174.700 0.076 0.000 0.991 5 T CA -0.882 61.252 62.100 0.057 0.000 0.950 5 T CB 0.430 69.318 68.868 0.033 0.000 1.223 5 T HN 0.333 nan 8.240 nan 0.000 0.585 6 N N 0.458 119.205 118.700 0.078 0.000 2.219 6 N HA 0.321 5.060 4.740 -0.001 0.000 0.263 6 N C 1.537 177.091 175.510 0.072 0.000 1.269 6 N CA 1.903 55.007 53.050 0.091 0.000 0.831 6 N CB -0.262 38.266 38.487 0.068 0.000 1.059 6 N HN 1.157 nan 8.380 nan 0.000 0.475 7 G N 0.956 109.807 108.800 0.086 0.000 2.220 7 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.269 7 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.269 7 G C -0.005 174.932 174.900 0.062 0.000 0.977 7 G CA 0.386 45.528 45.100 0.069 0.000 0.634 7 G HN 0.627 nan 8.290 nan 0.000 0.539 8 E N 0.166 120.410 120.200 0.073 0.000 2.319 8 E HA 0.567 4.917 4.350 -0.001 0.000 0.268 8 E C 0.646 177.290 176.600 0.074 0.000 1.050 8 E CA 0.167 56.604 56.400 0.061 0.000 0.878 8 E CB 1.423 31.161 29.700 0.063 0.000 1.066 8 E HN 0.551 nan 8.360 nan 0.000 0.406 9 G N 0.731 109.540 108.800 0.015 0.000 2.663 9 G HA2 0.533 4.493 3.960 -0.001 0.000 0.299 9 G HA3 0.533 4.493 3.960 -0.001 0.000 0.299 9 G C -1.617 173.246 174.900 -0.062 0.000 1.372 9 G CA -0.835 44.269 45.100 0.007 0.000 0.781 9 G HN 0.304 nan 8.290 nan 0.000 0.491 10 L N 0.515 121.708 121.223 -0.050 0.000 2.333 10 L HA 0.487 4.826 4.340 -0.001 0.000 0.280 10 L C -0.862 175.956 176.870 -0.086 0.000 1.004 10 L CA -0.847 53.979 54.840 -0.024 0.000 0.820 10 L CB 1.639 43.733 42.059 0.059 0.000 1.247 10 L HN 0.479 nan 8.230 nan 0.000 0.416 11 Y N 1.252 121.588 120.300 0.061 0.000 2.295 11 Y HA 0.458 5.007 4.550 -0.001 0.000 0.331 11 Y C 0.943 176.866 175.900 0.037 0.000 1.311 11 Y CA -0.284 57.844 58.100 0.048 0.000 1.430 11 Y CB 0.882 39.368 38.460 0.043 0.000 1.339 11 Y HN 0.630 nan 8.280 nan 0.000 0.552 12 A N 0.817 123.763 122.820 0.210 0.000 2.567 12 A HA 0.369 4.688 4.320 -0.001 0.000 0.240 12 A C 1.364 179.014 177.584 0.111 0.000 1.053 12 A CA 0.918 53.026 52.037 0.117 0.000 0.755 12 A CB -1.247 17.807 19.000 0.090 0.000 0.978 12 A HN 1.465 nan 8.150 nan 0.000 0.507 13 G N 1.338 110.192 108.800 0.089 0.000 2.234 13 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.235 13 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.235 13 G C 0.305 175.268 174.900 0.106 0.000 0.997 13 G CA 0.536 45.690 45.100 0.089 0.000 0.623 13 G HN 0.931 nan 8.290 nan 0.000 0.514 14 Q N 0.577 120.445 119.800 0.113 0.000 2.260 14 Q HA 0.655 4.994 4.340 -0.001 0.000 0.238 14 Q C 0.348 176.393 176.000 0.075 0.000 0.948 14 Q CA 0.316 56.182 55.803 0.105 0.000 0.895 14 Q CB 1.602 30.420 28.738 0.134 0.000 1.218 14 Q HN 0.765 nan 8.270 nan 0.000 0.470 15 S N 0.231 115.954 115.700 0.038 0.000 2.656 15 S HA 0.619 5.088 4.470 -0.001 0.000 0.273 15 S C -1.311 173.272 174.600 -0.028 0.000 1.168 15 S CA -0.974 57.212 58.200 -0.023 0.000 0.817 15 S CB 0.701 63.786 63.200 -0.192 0.000 1.146 15 S HN 0.452 nan 8.310 nan 0.000 0.475 16 L N 1.183 122.407 121.223 0.000 0.000 2.317 16 L HA 0.626 4.965 4.340 -0.001 0.000 0.281 16 L C -0.931 175.906 176.870 -0.055 0.000 1.024 16 L CA -0.596 54.261 54.840 0.029 0.000 0.810 16 L CB 1.443 43.579 42.059 0.127 0.000 1.240 16 L HN 0.684 nan 8.230 nan 0.000 0.427 17 D N 2.790 123.163 120.400 -0.045 0.000 2.649 17 D HA 0.515 5.154 4.640 -0.001 0.000 0.249 17 D C -1.103 175.210 176.300 0.022 0.000 1.112 17 D CA -0.181 53.798 54.000 -0.035 0.000 0.850 17 D CB 3.328 44.098 40.800 -0.050 0.000 1.399 17 D HN 0.079 nan 8.370 nan 0.000 0.503 18 V N 3.456 123.405 119.914 0.057 0.000 2.559 18 V HA 0.115 4.234 4.120 -0.001 0.000 0.289 18 V C 0.352 176.439 176.094 -0.013 0.000 1.036 18 V CA -0.664 61.667 62.300 0.053 0.000 0.887 18 V CB 1.517 33.404 31.823 0.105 0.000 1.022 18 V HN 0.561 nan 8.190 nan 0.000 0.442 19 E N 4.020 124.176 120.200 -0.072 0.000 3.304 19 E HA -0.230 4.120 4.350 -0.001 0.000 0.365 19 E C -1.595 174.843 176.600 -0.269 0.000 1.512 19 E CA 1.545 57.837 56.400 -0.180 0.000 1.642 19 E CB -1.581 27.965 29.700 -0.257 0.000 1.738 19 E HN 0.625 nan 8.360 nan 0.000 0.483 20 P HA 0.084 nan 4.420 nan 0.000 0.257 20 P C -0.278 176.818 177.300 -0.341 0.000 1.325 20 P CA 0.508 63.280 63.100 -0.547 0.000 0.850 20 P CB -0.088 31.020 31.700 -0.986 0.000 1.324 21 Y N 0.245 120.535 120.300 -0.016 0.000 2.310 21 Y HA 0.483 5.033 4.550 -0.001 0.000 0.326 21 Y C 0.494 176.497 175.900 0.171 0.000 1.151 21 Y CA -1.137 57.005 58.100 0.069 0.000 1.195 21 Y CB 0.538 39.013 38.460 0.026 0.000 1.210 21 Y HN -0.011 nan 8.280 nan 0.000 0.483 22 H N 2.440 121.707 119.070 0.327 0.000 2.840 22 H HA 0.381 4.936 4.556 -0.000 0.000 0.340 22 H C -1.959 173.603 175.328 0.390 0.000 1.004 22 H CA -0.755 55.475 56.048 0.304 0.000 1.288 22 H CB 0.756 30.686 29.762 0.281 0.000 1.607 22 H HN 0.508 nan 8.280 nan 0.000 0.522 23 F N 7.134 127.150 119.950 0.109 0.000 2.366 23 F HA 0.424 4.950 4.527 -0.001 0.000 0.366 23 F C -1.461 174.412 175.800 0.122 0.000 1.096 23 F CA -0.875 57.191 58.000 0.111 0.000 1.060 23 F CB 0.169 39.178 39.000 0.015 0.000 1.282 23 F HN 0.494 nan 8.300 nan 0.000 0.450 24 I N 6.416 126.985 120.570 -0.002 0.000 2.646 24 I HA 0.460 4.630 4.170 -0.001 0.000 0.299 24 I C -1.148 174.903 176.117 -0.111 0.000 1.036 24 I CA -1.272 60.038 61.300 0.017 0.000 1.074 24 I CB 1.916 40.109 38.000 0.321 0.000 1.258 24 I HN 0.583 nan 8.210 nan 0.000 0.430 25 M N 6.890 126.452 119.600 -0.064 0.000 2.206 25 M HA 0.337 4.817 4.480 -0.001 0.000 0.353 25 M C -0.704 175.601 176.300 0.008 0.000 1.242 25 M CA 0.127 55.390 55.300 -0.062 0.000 1.179 25 M CB 0.272 32.854 32.600 -0.031 0.000 1.374 25 M HN 0.493 nan 8.290 nan 0.000 0.427 26 Q N 2.210 122.014 119.800 0.007 0.000 2.443 26 Q HA 0.090 4.430 4.340 -0.001 0.000 0.232 26 Q C 0.791 176.807 176.000 0.026 0.000 1.026 26 Q CA -0.131 55.694 55.803 0.036 0.000 0.924 26 Q CB 0.599 29.363 28.738 0.044 0.000 1.256 26 Q HN 0.704 nan 8.270 nan 0.000 0.519 27 E N 1.070 121.288 120.200 0.031 0.000 2.516 27 E HA -0.151 4.198 4.350 -0.001 0.000 0.199 27 E C 0.008 176.617 176.600 0.016 0.000 1.069 27 E CA 0.791 57.207 56.400 0.027 0.000 0.876 27 E CB 0.064 29.780 29.700 0.026 0.000 0.843 27 E HN 0.620 nan 8.360 nan 0.000 0.530 28 D N -0.056 120.349 120.400 0.008 0.000 2.363 28 D HA -0.007 4.632 4.640 -0.001 0.000 0.214 28 D C 0.651 176.942 176.300 -0.014 0.000 1.093 28 D CA -0.467 53.532 54.000 -0.002 0.000 0.837 28 D CB -0.306 40.492 40.800 -0.004 0.000 0.948 28 D HN 0.196 nan 8.370 nan 0.000 0.507 29 c N 0.129 118.720 118.600 -0.014 0.000 4.465 29 c HA -0.214 4.356 4.570 -0.001 0.000 0.274 29 c C 0.000 174.047 174.090 -0.072 0.000 1.337 29 c CA 0.329 56.640 56.329 -0.029 0.000 1.822 29 c CB -2.823 39.678 42.510 -0.016 0.000 1.357 29 c HN 0.583 nan 8.230 nan 0.000 0.753 30 N N 0.555 119.204 118.700 -0.084 0.000 2.421 30 N HA 0.615 5.355 4.740 -0.001 0.000 0.285 30 N C -0.777 174.628 175.510 -0.176 0.000 1.027 30 N CA -0.331 52.631 53.050 -0.147 0.000 0.918 30 N CB 1.035 39.445 38.487 -0.128 0.000 1.152 30 N HN 0.473 nan 8.380 nan 0.000 0.485 31 L N 4.746 125.803 121.223 -0.277 0.000 2.260 31 L HA 0.522 4.861 4.340 -0.001 0.000 0.289 31 L C -1.221 175.503 176.870 -0.243 0.000 1.057 31 L CA -0.356 54.304 54.840 -0.300 0.000 0.811 31 L CB 0.693 42.532 42.059 -0.366 0.000 1.184 31 L HN 0.286 nan 8.230 nan 0.000 0.429 32 V N 5.613 125.408 119.914 -0.198 0.000 2.735 32 V HA 0.473 4.592 4.120 -0.001 0.000 0.310 32 V C -0.749 175.344 176.094 -0.002 0.000 1.061 32 V CA -0.794 61.412 62.300 -0.156 0.000 0.913 32 V CB 1.883 33.478 31.823 -0.380 0.000 1.005 32 V HN 0.622 nan 8.190 nan 0.000 0.428 33 L N 4.674 125.981 121.223 0.140 0.000 2.294 33 L HA 0.634 4.973 4.340 -0.001 0.000 0.283 33 L C -1.248 175.652 176.870 0.050 0.000 1.015 33 L CA 0.063 55.078 54.840 0.292 0.000 0.831 33 L CB 0.617 42.884 42.059 0.347 0.000 1.217 33 L HN 0.551 nan 8.230 nan 0.000 0.420 34 Y N 2.540 122.999 120.300 0.264 0.000 2.387 34 Y HA 0.490 5.039 4.550 -0.001 0.000 0.330 34 Y C -0.035 176.009 175.900 0.241 0.000 1.133 34 Y CA -0.480 57.742 58.100 0.204 0.000 1.152 34 Y CB 1.489 40.034 38.460 0.142 0.000 1.215 34 Y HN 0.519 nan 8.280 nan 0.000 0.466 35 D N 2.587 123.221 120.400 0.391 0.000 2.453 35 D HA 0.226 4.865 4.640 -0.001 0.000 0.238 35 D C 0.239 176.712 176.300 0.287 0.000 1.088 35 D CA 0.164 54.372 54.000 0.347 0.000 0.854 35 D CB -0.020 40.967 40.800 0.313 0.000 1.076 35 D HN 0.670 nan 8.370 nan 0.000 0.533 36 H N 1.563 120.742 119.070 0.182 0.000 1.452 36 H HA -0.254 4.302 4.556 -0.000 0.000 0.090 36 H C 0.568 175.931 175.328 0.057 0.000 0.620 36 H CA 1.433 57.529 56.048 0.079 0.000 1.901 36 H CB -1.429 28.367 29.762 0.057 0.000 2.257 36 H HN 0.446 nan 8.280 nan 0.000 0.961 37 S N 0.893 116.721 115.700 0.214 0.000 2.559 37 S HA 0.157 4.627 4.470 -0.001 0.000 0.226 37 S C -0.174 174.553 174.600 0.211 0.000 1.000 37 S CA 0.611 58.856 58.200 0.075 0.000 0.948 37 S CB 0.228 63.436 63.200 0.014 0.000 0.870 37 S HN 0.440 nan 8.310 nan 0.000 0.497 38 T N 1.907 116.635 114.554 0.291 0.000 2.780 38 T HA 0.239 4.589 4.350 -0.001 0.000 0.294 38 T C -0.153 174.737 174.700 0.316 0.000 0.949 38 T CA 0.037 62.302 62.100 0.275 0.000 1.074 38 T CB 1.370 70.353 68.868 0.191 0.000 0.910 38 T HN 0.086 nan 8.240 nan 0.000 0.501 39 S N 2.878 118.698 115.700 0.201 0.000 2.429 39 S HA 0.123 4.592 4.470 -0.001 0.000 0.292 39 S C 1.239 175.818 174.600 -0.035 0.000 1.183 39 S CA -0.637 57.511 58.200 -0.086 0.000 1.088 39 S CB -0.136 63.010 63.200 -0.090 0.000 1.018 39 S HN 0.543 nan 8.310 nan 0.000 0.511 40 V N 5.699 125.603 119.914 -0.017 0.000 2.825 40 V HA 0.253 4.373 4.120 -0.001 0.000 0.246 40 V C 0.269 176.439 176.094 0.128 0.000 1.068 40 V CA 0.463 62.801 62.300 0.064 0.000 1.088 40 V CB -0.035 31.840 31.823 0.087 0.000 0.733 40 V HN 0.894 nan 8.190 nan 0.000 0.468 41 W N -1.231 119.998 121.300 -0.119 0.000 3.363 41 W HA 0.656 5.315 4.660 -0.001 0.000 0.306 41 W C -1.193 175.234 176.519 -0.153 0.000 1.253 41 W CA -0.088 57.197 57.345 -0.100 0.000 1.195 41 W CB 1.376 30.802 29.460 -0.057 0.000 1.366 41 W HN -0.038 nan 8.180 nan 0.000 0.551 42 A N 1.685 123.903 122.820 -1.004 0.000 2.609 42 A HA 0.517 4.837 4.320 -0.001 0.000 0.291 42 A C 0.197 176.857 177.584 -1.539 0.000 1.096 42 A CA -0.026 51.428 52.037 -0.973 0.000 0.684 42 A CB 1.180 19.864 19.000 -0.527 0.000 1.282 42 A HN 1.069 nan 8.150 nan 0.000 0.412 43 S N 0.124 115.135 115.700 -1.148 0.000 2.527 43 S HA 0.029 4.498 4.470 -0.001 0.000 0.222 43 S C 0.518 174.747 174.600 -0.618 0.000 0.985 43 S CA 0.837 58.346 58.200 -1.151 0.000 0.921 43 S CB -0.760 61.680 63.200 -1.266 0.000 0.772 43 S HN 0.964 nan 8.310 nan 0.000 0.529 44 N N 1.084 119.497 118.700 -0.478 0.000 2.758 44 N HA -0.134 4.605 4.740 -0.001 0.000 0.248 44 N C -0.179 175.226 175.510 -0.176 0.000 1.076 44 N CA 0.812 53.695 53.050 -0.277 0.000 0.696 44 N CB -1.606 36.743 38.487 -0.228 0.000 0.979 44 N HN 0.771 nan 8.380 nan 0.000 0.550 45 T N -3.456 110.989 114.554 -0.181 0.000 3.296 45 T HA 0.360 4.710 4.350 -0.001 0.000 0.285 45 T C 0.683 175.332 174.700 -0.085 0.000 1.014 45 T CA -0.013 62.028 62.100 -0.098 0.000 0.920 45 T CB 0.670 69.495 68.868 -0.071 0.000 1.143 45 T HN 0.316 nan 8.240 nan 0.000 0.522 46 G N 1.462 110.205 108.800 -0.096 0.000 2.355 46 G HA2 0.607 4.566 3.960 -0.001 0.000 0.276 46 G HA3 0.607 4.566 3.960 -0.001 0.000 0.276 46 G C -0.559 174.315 174.900 -0.042 0.000 1.198 46 G CA -0.571 44.488 45.100 -0.068 0.000 0.876 46 G HN 0.642 nan 8.290 nan 0.000 0.478 47 I N 2.874 123.428 120.570 -0.028 0.000 2.497 47 I HA 0.146 4.315 4.170 -0.001 0.000 0.284 47 I C -0.034 176.077 176.117 -0.010 0.000 1.060 47 I CA -0.718 60.572 61.300 -0.017 0.000 1.071 47 I CB 2.153 40.147 38.000 -0.011 0.000 1.216 47 I HN 0.314 nan 8.210 nan 0.000 0.442 48 L N 6.698 127.916 121.223 -0.009 0.000 2.700 48 L HA 0.075 4.415 4.340 -0.001 0.000 0.276 48 L C 1.258 178.127 176.870 -0.001 0.000 1.200 48 L CA 1.490 56.328 54.840 -0.004 0.000 0.951 48 L CB 0.189 42.245 42.059 -0.004 0.000 1.226 48 L HN 1.030 nan 8.230 nan 0.000 0.489 49 G N 3.024 111.825 108.800 0.002 0.000 2.213 49 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.226 49 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.226 49 G C 0.495 175.399 174.900 0.007 0.000 0.992 49 G CA 0.153 45.256 45.100 0.004 0.000 0.632 49 G HN 0.583 nan 8.290 nan 0.000 0.511 50 K N 1.308 121.712 120.400 0.006 0.000 2.187 50 K HA 0.415 4.735 4.320 -0.001 0.000 0.242 50 K C 0.705 177.314 176.600 0.015 0.000 1.179 50 K CA -0.251 56.042 56.287 0.010 0.000 1.097 50 K CB -0.097 32.407 32.500 0.006 0.000 1.634 50 K HN 0.379 nan 8.250 nan 0.000 0.335 51 K N 0.255 120.667 120.400 0.020 0.000 2.209 51 K HA 0.328 4.647 4.320 -0.001 0.000 0.238 51 K C 0.574 177.197 176.600 0.038 0.000 1.028 51 K CA 0.473 56.777 56.287 0.027 0.000 0.935 51 K CB 0.942 33.457 32.500 0.024 0.000 1.162 51 K HN 0.494 nan 8.250 nan 0.000 0.485 52 G N -0.087 108.745 108.800 0.053 0.000 2.176 52 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.253 52 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.253 52 G C 0.125 175.080 174.900 0.093 0.000 0.979 52 G CA 0.116 45.259 45.100 0.072 0.000 0.641 52 G HN 0.603 nan 8.290 nan 0.000 0.530 53 c N 0.262 118.907 118.600 0.075 0.000 2.649 53 c HA 0.664 5.233 4.570 -0.001 0.000 0.377 53 c C 0.754 174.894 174.090 0.084 0.000 1.321 53 c CA 0.336 56.707 56.329 0.071 0.000 2.368 53 c CB 1.168 43.697 42.510 0.031 0.000 2.597 53 c HN 0.639 nan 8.230 nan 0.000 0.678 54 K N 0.669 121.111 120.400 0.069 0.000 2.501 54 K HA 0.626 4.946 4.320 -0.001 0.000 0.252 54 K C -1.361 175.224 176.600 -0.025 0.000 0.934 54 K CA -0.260 56.043 56.287 0.027 0.000 0.797 54 K CB 1.440 33.968 32.500 0.047 0.000 1.270 54 K HN 0.793 nan 8.250 nan 0.000 0.431 55 A N 3.011 125.782 122.820 -0.081 0.000 2.303 55 A HA 0.669 4.989 4.320 -0.001 0.000 0.320 55 A C -1.307 176.255 177.584 -0.038 0.000 1.192 55 A CA -0.653 51.272 52.037 -0.187 0.000 0.821 55 A CB 1.418 20.318 19.000 -0.166 0.000 1.188 55 A HN 0.536 nan 8.150 nan 0.000 0.492 56 V N 4.098 123.981 119.914 -0.053 0.000 2.888 56 V HA 0.596 4.716 4.120 -0.001 0.000 0.309 56 V C -1.278 175.023 176.094 0.345 0.000 1.114 56 V CA -0.836 61.572 62.300 0.180 0.000 0.940 56 V CB 1.830 33.730 31.823 0.128 0.000 1.021 56 V HN 0.892 nan 8.190 nan 0.000 0.426 57 L N 5.528 126.994 121.223 0.405 0.000 2.290 57 L HA 0.526 4.865 4.340 -0.001 0.000 0.284 57 L C 0.149 177.142 176.870 0.205 0.000 1.078 57 L CA -0.165 54.887 54.840 0.353 0.000 0.815 57 L CB 1.326 43.511 42.059 0.211 0.000 1.162 57 L HN 0.819 nan 8.230 nan 0.000 0.435 58 Q N 1.786 121.682 119.800 0.159 0.000 2.215 58 Q HA 0.242 4.581 4.340 -0.001 0.000 0.256 58 Q C 0.869 176.937 176.000 0.114 0.000 0.972 58 Q CA -0.695 55.178 55.803 0.118 0.000 0.889 58 Q CB 1.824 30.622 28.738 0.100 0.000 1.281 58 Q HN 0.609 nan 8.270 nan 0.000 0.456 59 S N 1.232 117.010 115.700 0.129 0.000 2.493 59 S HA -0.132 4.338 4.470 -0.001 0.000 0.243 59 S C 0.872 175.609 174.600 0.227 0.000 0.991 59 S CA 1.357 59.671 58.200 0.189 0.000 0.957 59 S CB -0.161 63.111 63.200 0.120 0.000 0.756 59 S HN 0.692 nan 8.310 nan 0.000 0.521 60 D N -0.268 120.174 120.400 0.070 0.000 2.349 60 D HA 0.186 4.826 4.640 -0.001 0.000 0.214 60 D C 1.263 177.370 176.300 -0.321 0.000 1.063 60 D CA 0.742 54.738 54.000 -0.008 0.000 0.847 60 D CB -0.213 40.583 40.800 -0.006 0.000 0.933 60 D HN 0.375 nan 8.370 nan 0.000 0.513 61 G N 0.579 108.966 108.800 -0.688 0.000 2.195 61 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.246 61 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.246 61 G C 0.101 174.746 174.900 -0.426 0.000 0.984 61 G CA -0.002 44.397 45.100 -1.169 0.000 0.633 61 G HN 0.526 nan 8.290 nan 0.000 0.525 62 N N -0.022 118.557 118.700 -0.202 0.000 2.479 62 N HA 0.578 5.318 4.740 -0.001 0.000 0.285 62 N C -0.899 174.646 175.510 0.058 0.000 1.075 62 N CA -0.669 52.338 53.050 -0.072 0.000 0.967 62 N CB 0.422 38.874 38.487 -0.058 0.000 1.137 62 N HN 0.091 nan 8.380 nan 0.000 0.472 63 F N 4.559 124.451 119.950 -0.096 0.000 2.385 63 F HA 0.483 5.009 4.527 -0.001 0.000 0.360 63 F C -0.881 174.902 175.800 -0.030 0.000 1.122 63 F CA -0.818 57.183 58.000 0.001 0.000 1.090 63 F CB 0.438 39.498 39.000 0.100 0.000 1.150 63 F HN 0.114 nan 8.300 nan 0.000 0.472 64 V N 6.267 125.943 119.914 -0.396 0.000 2.735 64 V HA 0.496 4.615 4.120 -0.001 0.000 0.310 64 V C -0.723 174.997 176.094 -0.623 0.000 1.061 64 V CA -1.037 60.947 62.300 -0.526 0.000 0.913 64 V CB 1.807 33.271 31.823 -0.599 0.000 1.005 64 V HN 0.450 nan 8.190 nan 0.000 0.428 65 V N 4.436 124.076 119.914 -0.456 0.000 2.350 65 V HA 0.473 4.592 4.120 -0.001 0.000 0.276 65 V C -0.929 174.948 176.094 -0.362 0.000 1.028 65 V CA -0.520 61.596 62.300 -0.308 0.000 0.860 65 V CB 0.880 32.653 31.823 -0.084 0.000 0.990 65 V HN 0.724 nan 8.190 nan 0.000 0.453 66 Y N 2.469 122.749 120.300 -0.033 0.000 2.487 66 Y HA 0.540 5.089 4.550 -0.001 0.000 0.337 66 Y C 0.445 176.345 175.900 0.001 0.000 1.076 66 Y CA -1.418 56.675 58.100 -0.011 0.000 1.115 66 Y CB 1.278 39.729 38.460 -0.014 0.000 1.235 66 Y HN 0.810 nan 8.280 nan 0.000 0.468 67 D N -0.091 120.419 120.400 0.184 0.000 2.466 67 D HA 0.402 5.041 4.640 -0.001 0.000 0.262 67 D C 1.032 177.392 176.300 0.101 0.000 1.177 67 D CA -0.305 53.760 54.000 0.108 0.000 1.035 67 D CB 0.656 41.501 40.800 0.076 0.000 1.105 67 D HN 0.567 nan 8.370 nan 0.000 0.551 68 A N -0.406 122.457 122.820 0.072 0.000 2.042 68 A HA -0.260 4.059 4.320 -0.001 0.000 0.222 68 A C 1.907 179.520 177.584 0.048 0.000 1.167 68 A CA 1.907 53.980 52.037 0.061 0.000 0.649 68 A CB -0.851 18.177 19.000 0.045 0.000 0.809 68 A HN 0.601 nan 8.150 nan 0.000 0.457 69 E N -2.150 118.078 120.200 0.047 0.000 2.060 69 E HA 0.272 4.621 4.350 -0.001 0.000 0.189 69 E C 1.442 178.051 176.600 0.016 0.000 0.974 69 E CA 1.382 57.800 56.400 0.030 0.000 0.808 69 E CB -0.013 29.706 29.700 0.031 0.000 0.768 69 E HN 0.747 nan 8.360 nan 0.000 0.453 70 G N -0.325 108.499 108.800 0.040 0.000 2.321 70 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.174 70 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.174 70 G C -0.077 174.878 174.900 0.091 0.000 1.008 70 G CA -0.379 44.706 45.100 -0.025 0.000 0.739 70 G HN 0.032 nan 8.290 nan 0.000 0.502 71 R N 0.854 121.446 120.500 0.154 0.000 2.615 71 R HA 0.528 4.867 4.340 -0.001 0.000 0.270 71 R C 0.037 176.511 176.300 0.289 0.000 1.081 71 R CA 0.379 56.588 56.100 0.181 0.000 1.154 71 R CB 0.707 31.067 30.300 0.099 0.000 1.063 71 R HN 0.302 nan 8.270 nan 0.000 0.519 72 S N 2.185 118.003 115.700 0.197 0.000 2.438 72 S HA 0.220 4.689 4.470 -0.001 0.000 0.293 72 S C 0.612 175.210 174.600 -0.004 0.000 1.141 72 S CA -0.733 57.479 58.200 0.020 0.000 1.080 72 S CB 1.069 64.253 63.200 -0.027 0.000 0.978 72 S HN 0.382 nan 8.310 nan 0.000 0.479 73 L N 0.591 121.802 121.223 -0.021 0.000 2.425 73 L HA 0.533 4.872 4.340 -0.001 0.000 0.215 73 L C 0.096 177.027 176.870 0.101 0.000 1.065 73 L CA 0.286 55.149 54.840 0.037 0.000 0.842 73 L CB -0.238 41.848 42.059 0.045 0.000 1.033 73 L HN 0.781 nan 8.230 nan 0.000 0.474 74 W N -0.607 120.591 121.300 -0.171 0.000 3.213 74 W HA 0.683 5.343 4.660 -0.000 0.000 0.318 74 W C -1.587 174.787 176.519 -0.241 0.000 1.248 74 W CA -0.814 56.428 57.345 -0.172 0.000 1.187 74 W CB 1.454 30.820 29.460 -0.156 0.000 1.403 74 W HN -0.125 nan 8.180 nan 0.000 0.556 75 A N 1.538 123.506 122.820 -1.420 0.000 2.604 75 A HA 0.491 4.811 4.320 -0.001 0.000 0.295 75 A C 0.173 176.531 177.584 -2.044 0.000 1.067 75 A CA 0.025 51.268 52.037 -1.323 0.000 0.683 75 A CB 1.071 19.730 19.000 -0.568 0.000 1.281 75 A HN 1.043 nan 8.150 nan 0.000 0.407 76 S N -0.069 114.941 115.700 -1.151 0.000 2.436 76 S HA 0.057 4.526 4.470 -0.001 0.000 0.228 76 S C 0.544 174.885 174.600 -0.431 0.000 1.014 76 S CA 1.382 59.200 58.200 -0.637 0.000 0.950 76 S CB -0.718 62.449 63.200 -0.055 0.000 0.784 76 S HN 1.212 nan 8.310 nan 0.000 0.504 77 H N 0.356 119.257 119.070 -0.283 0.000 2.882 77 H HA -0.104 4.452 4.556 -0.001 0.000 0.314 77 H C 0.252 175.500 175.328 -0.134 0.000 1.270 77 H CA 0.194 56.126 56.048 -0.193 0.000 1.165 77 H CB -2.053 27.602 29.762 -0.179 0.000 1.436 77 H HN 0.452 nan 8.280 nan 0.000 0.431 78 S N -0.588 115.092 115.700 -0.033 0.000 2.524 78 S HA 0.049 4.519 4.470 -0.001 0.000 0.215 78 S C 1.085 175.619 174.600 -0.109 0.000 0.986 78 S CA 0.203 58.359 58.200 -0.073 0.000 0.911 78 S CB 0.940 64.073 63.200 -0.111 0.000 0.805 78 S HN 0.403 nan 8.310 nan 0.000 0.501 79 V N 3.280 123.136 119.914 -0.098 0.000 2.890 79 V HA -0.124 3.995 4.120 -0.001 0.000 0.294 79 V C 0.561 176.611 176.094 -0.074 0.000 1.165 79 V CA 1.120 63.359 62.300 -0.101 0.000 1.302 79 V CB -0.111 31.677 31.823 -0.059 0.000 0.820 79 V HN 0.436 nan 8.190 nan 0.000 0.468 80 R N 4.356 124.812 120.500 -0.073 0.000 2.599 80 R HA 0.435 4.775 4.340 -0.001 0.000 0.451 80 R C 0.332 176.689 176.300 0.094 0.000 0.988 80 R CA 0.305 56.417 56.100 0.021 0.000 1.085 80 R CB 0.710 31.046 30.300 0.060 0.000 1.452 80 R HN 1.386 nan 8.270 nan 0.000 0.596 81 G N 1.156 109.995 108.800 0.065 0.000 2.758 81 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.686 81 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.686 81 G C -0.654 174.347 174.900 0.168 0.000 1.389 81 G CA -0.766 44.390 45.100 0.093 0.000 0.845 81 G HN 0.370 nan 8.290 nan 0.000 0.572 82 N N 0.241 119.018 118.700 0.129 0.000 2.239 82 N HA 0.476 5.215 4.740 -0.001 0.000 0.225 82 N C 1.020 176.640 175.510 0.182 0.000 1.283 82 N CA 2.384 55.525 53.050 0.151 0.000 0.868 82 N CB 0.588 39.122 38.487 0.078 0.000 1.098 82 N HN 1.816 nan 8.380 nan 0.000 0.436 83 G N -0.203 108.683 108.800 0.142 0.000 2.368 83 G HA2 0.082 4.042 3.960 -0.001 0.000 0.269 83 G HA3 0.082 4.042 3.960 -0.001 0.000 0.269 83 G C -1.891 172.888 174.900 -0.202 0.000 1.291 83 G CA -0.768 44.273 45.100 -0.099 0.000 0.903 83 G HN 0.523 nan 8.290 nan 0.000 0.483 84 N N 0.285 118.672 118.700 -0.521 0.000 2.448 84 N HA 0.622 5.362 4.740 -0.001 0.000 0.279 84 N C -1.601 173.584 175.510 -0.542 0.000 1.025 84 N CA -0.163 52.684 53.050 -0.338 0.000 0.898 84 N CB 1.751 40.111 38.487 -0.212 0.000 1.303 84 N HN 0.436 nan 8.380 nan 0.000 0.495 85 Y N -0.119 120.195 120.300 0.023 0.000 2.630 85 Y HA 0.692 5.242 4.550 -0.001 0.000 0.337 85 Y C 0.007 175.927 175.900 0.034 0.000 1.051 85 Y CA -1.038 57.084 58.100 0.036 0.000 1.121 85 Y CB 1.794 40.274 38.460 0.032 0.000 1.299 85 Y HN 0.077 nan 8.280 nan 0.000 0.498 86 V N 2.299 122.347 119.914 0.223 0.000 2.777 86 V HA 0.421 4.540 4.120 -0.001 0.000 0.306 86 V C -1.571 174.573 176.094 0.083 0.000 1.112 86 V CA -0.833 61.544 62.300 0.129 0.000 0.917 86 V CB 2.197 34.083 31.823 0.105 0.000 1.018 86 V HN 0.675 nan 8.190 nan 0.000 0.426 87 L N 6.660 127.869 121.223 -0.023 0.000 2.295 87 L HA 0.887 5.226 4.340 -0.001 0.000 0.285 87 L C -1.031 175.775 176.870 -0.107 0.000 1.035 87 L CA -0.338 54.406 54.840 -0.160 0.000 0.806 87 L CB 1.698 43.531 42.059 -0.377 0.000 1.214 87 L HN 0.569 nan 8.230 nan 0.000 0.426 88 V N 6.343 126.190 119.914 -0.112 0.000 2.760 88 V HA 0.462 4.581 4.120 -0.001 0.000 0.309 88 V C -1.219 174.777 176.094 -0.165 0.000 1.077 88 V CA -0.787 61.470 62.300 -0.072 0.000 0.910 88 V CB 2.174 34.025 31.823 0.046 0.000 1.008 88 V HN 0.690 nan 8.190 nan 0.000 0.424 89 L N 6.725 127.860 121.223 -0.148 0.000 2.265 89 L HA 0.570 4.910 4.340 -0.001 0.000 0.288 89 L C 0.030 176.852 176.870 -0.081 0.000 1.058 89 L CA 0.499 55.230 54.840 -0.182 0.000 0.809 89 L CB 1.176 43.167 42.059 -0.113 0.000 1.179 89 L HN 0.800 nan 8.230 nan 0.000 0.429 90 Q N 3.322 123.065 119.800 -0.095 0.000 2.205 90 Q HA 0.270 4.609 4.340 -0.001 0.000 0.249 90 Q C 0.221 176.239 176.000 0.030 0.000 0.948 90 Q CA -0.601 55.185 55.803 -0.028 0.000 0.895 90 Q CB 1.352 30.069 28.738 -0.035 0.000 1.249 90 Q HN 0.622 nan 8.270 nan 0.000 0.458 91 E N 0.943 121.186 120.200 0.071 0.000 2.409 91 E HA -0.156 4.193 4.350 -0.001 0.000 0.198 91 E C 0.329 177.038 176.600 0.181 0.000 1.024 91 E CA 0.769 57.261 56.400 0.153 0.000 0.861 91 E CB 0.143 29.895 29.700 0.087 0.000 0.788 91 E HN 0.541 nan 8.360 nan 0.000 0.521 92 D N -0.628 119.802 120.400 0.050 0.000 2.328 92 D HA 0.034 4.674 4.640 -0.001 0.000 0.221 92 D C 1.246 177.458 176.300 -0.146 0.000 1.072 92 D CA 0.513 54.515 54.000 0.004 0.000 0.850 92 D CB 0.207 40.997 40.800 -0.017 0.000 0.922 92 D HN 0.146 nan 8.370 nan 0.000 0.516 93 G N 0.196 108.789 108.800 -0.345 0.000 2.179 93 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.260 93 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.260 93 G C 0.097 174.720 174.900 -0.461 0.000 0.977 93 G CA 0.089 44.723 45.100 -0.776 0.000 0.641 93 G HN 0.578 nan 8.290 nan 0.000 0.533 94 N N -0.281 118.232 118.700 -0.310 0.000 2.473 94 N HA 0.582 5.322 4.740 -0.001 0.000 0.291 94 N C -0.176 175.123 175.510 -0.351 0.000 1.083 94 N CA -0.337 52.534 53.050 -0.298 0.000 0.951 94 N CB 1.705 40.067 38.487 -0.209 0.000 1.164 94 N HN 0.124 nan 8.380 nan 0.000 0.480 95 V N 2.921 122.554 119.914 -0.468 0.000 2.370 95 V HA 0.509 4.628 4.120 -0.001 0.000 0.283 95 V C -0.347 175.461 176.094 -0.478 0.000 1.023 95 V CA -0.594 61.353 62.300 -0.588 0.000 0.857 95 V CB 1.327 32.567 31.823 -0.971 0.000 0.985 95 V HN 0.387 nan 8.190 nan 0.000 0.443 96 V N 6.059 125.730 119.914 -0.404 0.000 2.841 96 V HA 0.548 4.667 4.120 -0.001 0.000 0.310 96 V C -0.455 175.379 176.094 -0.433 0.000 1.090 96 V CA -0.590 61.448 62.300 -0.437 0.000 0.930 96 V CB 2.417 33.935 31.823 -0.510 0.000 1.014 96 V HN 0.659 nan 8.190 nan 0.000 0.425 97 I N 3.443 123.751 120.570 -0.437 0.000 2.354 97 I HA 0.442 4.611 4.170 -0.001 0.000 0.292 97 I C -1.277 174.646 176.117 -0.323 0.000 0.989 97 I CA -0.546 60.592 61.300 -0.271 0.000 1.188 97 I CB 1.431 39.325 38.000 -0.177 0.000 1.342 97 I HN 0.538 nan 8.210 nan 0.000 0.457 98 Y N 3.480 123.795 120.300 0.026 0.000 2.335 98 Y HA 0.391 4.940 4.550 -0.001 0.000 0.339 98 Y C 1.024 177.008 175.900 0.139 0.000 0.987 98 Y CA -0.678 57.454 58.100 0.052 0.000 1.140 98 Y CB 1.762 40.229 38.460 0.012 0.000 1.173 98 Y HN 0.605 nan 8.280 nan 0.000 0.486 99 G N 2.827 111.791 108.800 0.274 0.000 2.494 99 G HA2 0.290 4.250 3.960 -0.001 0.000 0.297 99 G HA3 0.290 4.250 3.960 -0.001 0.000 0.297 99 G C 0.061 174.979 174.900 0.030 0.000 0.971 99 G CA 0.223 45.486 45.100 0.271 0.000 1.378 99 G HN 0.752 nan 8.290 nan 0.000 0.456 100 S N 1.286 116.789 115.700 -0.328 0.000 3.488 100 S HA -0.203 4.267 4.470 -0.001 0.000 0.855 100 S C 0.414 174.917 174.600 -0.161 0.000 1.215 100 S CA 0.554 58.508 58.200 -0.411 0.000 0.871 100 S CB -0.190 62.809 63.200 -0.335 0.000 0.571 100 S HN 1.099 nan 8.310 nan 0.000 0.285 101 D N 2.733 123.040 120.400 -0.155 0.000 2.414 101 D HA 0.235 4.874 4.640 -0.001 0.000 0.242 101 D C 1.538 177.827 176.300 -0.018 0.000 1.129 101 D CA 0.178 54.138 54.000 -0.067 0.000 0.885 101 D CB 0.322 41.074 40.800 -0.081 0.000 1.198 101 D HN 0.746 nan 8.370 nan 0.000 0.437 102 I N -2.628 117.968 120.570 0.044 0.000 4.323 102 I HA 0.449 4.619 4.170 -0.001 0.000 0.328 102 I C -0.434 175.800 176.117 0.194 0.000 1.310 102 I CA -0.535 60.818 61.300 0.088 0.000 1.186 102 I CB 0.427 38.477 38.000 0.083 0.000 1.130 102 I HN 0.367 nan 8.210 nan 0.000 0.411 103 W N 0.929 122.213 121.300 -0.027 0.000 3.248 103 W HA 0.681 5.340 4.660 -0.001 0.000 0.311 103 W C -1.405 175.107 176.519 -0.013 0.000 1.258 103 W CA -0.478 56.857 57.345 -0.018 0.000 1.191 103 W CB 1.679 31.128 29.460 -0.019 0.000 1.389 103 W HN -0.064 nan 8.180 nan 0.000 0.561 104 S N 0.595 115.678 115.700 -1.028 0.000 2.588 104 S HA 0.452 4.921 4.470 -0.001 0.000 0.269 104 S C 0.275 174.068 174.600 -1.345 0.000 1.157 104 S CA 0.074 57.736 58.200 -0.898 0.000 0.824 104 S CB 1.178 64.148 63.200 -0.382 0.000 1.126 104 S HN 0.669 nan 8.310 nan 0.000 0.464 105 T N -0.464 113.599 114.554 -0.818 0.000 3.060 105 T HA 0.359 4.708 4.350 -0.001 0.000 0.249 105 T C 1.399 175.916 174.700 -0.306 0.000 1.079 105 T CA 0.774 62.545 62.100 -0.549 0.000 1.013 105 T CB -0.262 68.439 68.868 -0.279 0.000 0.975 105 T HN 1.911 nan 8.240 nan 0.000 0.518 106 G N 2.418 111.071 108.800 -0.245 0.000 2.283 106 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.280 106 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.280 106 G C 0.485 175.219 174.900 -0.277 0.000 1.029 106 G CA 0.607 45.607 45.100 -0.167 0.000 0.840 106 G HN 1.053 nan 8.290 nan 0.000 0.505 107 T N -2.072 112.366 114.554 -0.193 0.000 3.258 107 T HA 0.501 4.850 4.350 -0.001 0.000 0.263 107 T C 0.535 175.149 174.700 -0.143 0.000 0.983 107 T CA -0.109 61.876 62.100 -0.192 0.000 0.907 107 T CB -0.259 68.545 68.868 -0.107 0.000 1.096 107 T HN 0.985 nan 8.240 nan 0.000 0.556 108 Y N 0.835 121.098 120.300 -0.062 0.000 2.304 108 Y HA 0.750 5.300 4.550 -0.001 0.000 0.327 108 Y C 0.004 175.885 175.900 -0.033 0.000 1.209 108 Y CA -1.632 56.440 58.100 -0.046 0.000 1.299 108 Y CB 0.779 39.210 38.460 -0.049 0.000 1.249 108 Y HN 0.033 nan 8.280 nan 0.000 0.519 109 K N 0.000 120.505 120.400 0.175 0.000 2.780 109 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 109 K CA 0.000 56.350 56.287 0.105 0.000 0.838 109 K CB 0.000 32.520 32.500 0.033 0.000 1.064 109 K HN 0.000 nan 8.250 nan 0.000 0.543