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 1rds_1_A DATA FIRST_RESID 1 DATA SEQUENCE EScEYTcGST cYWSSDVSAA KAKGYSLYES GDTIDDYPHE YHDYEGFDFP DATA SEQUENCE VSGTYYEYPI MSDYDVYTGG SPGADRVIFN GDDELAGVIT HTGASGDDFV DATA SEQUENCE AcSSS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.142 176.600 -0.764 0.000 1.382 1 E CA 0.000 55.633 56.400 -1.279 0.000 0.976 1 E CB 0.000 28.831 29.700 -1.448 0.000 0.812 2 S N -0.557 114.897 115.700 -0.411 0.000 2.652 2 S HA 0.535 5.005 4.470 0.001 0.000 0.270 2 S C 0.500 175.108 174.600 0.014 0.000 1.243 2 S CA -0.624 57.488 58.200 -0.147 0.000 0.999 2 S CB 1.125 64.264 63.200 -0.102 0.000 0.973 2 S HN 0.389 nan 8.310 nan 0.000 0.544 3 c N 2.397 121.056 118.600 0.099 0.000 2.416 3 c HA 0.320 4.891 4.570 0.001 0.000 0.355 3 c C 1.836 175.983 174.090 0.094 0.000 1.211 3 c CA -0.297 56.141 56.329 0.180 0.000 1.699 3 c CB -1.484 41.103 42.510 0.129 0.000 2.310 3 c HN 1.164 nan 8.230 nan 0.000 0.539 4 E N 2.006 122.283 120.200 0.128 0.000 2.031 4 E HA -0.119 4.231 4.350 0.001 0.000 0.193 4 E C -0.357 176.109 176.600 -0.223 0.000 0.994 4 E CA 1.512 57.891 56.400 -0.036 0.000 0.800 4 E CB 0.183 29.934 29.700 0.085 0.000 0.752 4 E HN 0.772 nan 8.360 nan 0.000 0.447 5 Y N -1.137 119.256 120.300 0.156 0.000 2.524 5 Y HA 0.386 4.936 4.550 0.001 0.000 0.344 5 Y C -0.706 175.309 175.900 0.192 0.000 1.012 5 Y CA -0.914 57.274 58.100 0.147 0.000 1.068 5 Y CB 2.525 41.064 38.460 0.131 0.000 1.249 5 Y HN -0.290 nan 8.280 nan 0.000 0.468 6 T N 1.937 116.663 114.554 0.286 0.000 2.833 6 T HA 0.294 4.645 4.350 0.001 0.000 0.297 6 T C -1.082 173.734 174.700 0.193 0.000 1.015 6 T CA -0.461 61.753 62.100 0.190 0.000 0.963 6 T CB -0.069 68.860 68.868 0.102 0.000 0.955 6 T HN 0.602 nan 8.240 nan 0.000 0.449 7 c N 4.222 122.946 118.600 0.207 0.000 2.200 7 c HA 0.703 5.273 4.570 0.001 0.000 0.328 7 c C 1.755 175.908 174.090 0.105 0.000 1.148 7 c CA 0.301 56.739 56.329 0.180 0.000 1.624 7 c CB -1.164 41.526 42.510 0.299 0.000 2.167 7 c HN 1.260 nan 8.230 nan 0.000 0.484 8 G N 4.157 113.008 108.800 0.084 0.000 2.601 8 G HA2 -0.338 3.623 3.960 0.001 0.000 0.306 8 G HA3 -0.338 3.623 3.960 0.001 0.000 0.306 8 G C 1.096 176.020 174.900 0.041 0.000 1.172 8 G CA 0.895 46.030 45.100 0.059 0.000 0.966 8 G HN 1.275 nan 8.290 nan 0.000 0.542 9 S N -0.477 115.236 115.700 0.021 0.000 2.539 9 S HA 0.466 4.936 4.470 0.001 0.000 0.221 9 S C 0.646 175.232 174.600 -0.024 0.000 0.987 9 S CA 1.137 59.340 58.200 0.005 0.000 0.929 9 S CB 0.446 63.647 63.200 0.002 0.000 0.832 9 S HN 0.972 nan 8.310 nan 0.000 0.492 10 T N 2.286 116.810 114.554 -0.050 0.000 2.771 10 T HA 0.335 4.686 4.350 0.001 0.000 0.291 10 T C -0.251 174.316 174.700 -0.220 0.000 0.954 10 T CA -0.411 61.587 62.100 -0.171 0.000 1.045 10 T CB 0.846 69.535 68.868 -0.298 0.000 0.917 10 T HN 0.428 nan 8.240 nan 0.000 0.484 11 c N 6.373 124.856 118.600 -0.195 0.000 2.349 11 c HA 0.488 5.058 4.570 0.001 0.000 0.348 11 c C -0.820 173.125 174.090 -0.242 0.000 1.223 11 c CA -0.728 55.532 56.329 -0.114 0.000 1.746 11 c CB -2.026 40.476 42.510 -0.014 0.000 2.360 11 c HN 0.784 nan 8.230 nan 0.000 0.533 12 Y N 5.121 125.530 120.300 0.181 0.000 2.335 12 Y HA 0.488 5.038 4.550 0.001 0.000 0.338 12 Y C 0.189 176.243 175.900 0.257 0.000 0.977 12 Y CA -0.358 57.846 58.100 0.173 0.000 1.114 12 Y CB 0.608 39.193 38.460 0.208 0.000 1.182 12 Y HN 0.677 nan 8.280 nan 0.000 0.463 13 W N 1.071 122.438 121.300 0.112 0.000 2.283 13 W HA 0.238 4.898 4.660 0.001 0.000 0.341 13 W C 1.421 177.992 176.519 0.088 0.000 1.206 13 W CA -1.207 56.159 57.345 0.035 0.000 1.294 13 W CB 0.631 30.051 29.460 -0.066 0.000 1.154 13 W HN 0.522 nan 8.180 nan 0.000 0.613 14 S N 0.716 116.574 115.700 0.263 0.000 2.402 14 S HA -0.223 4.248 4.470 0.001 0.000 0.233 14 S C 1.972 176.668 174.600 0.161 0.000 1.030 14 S CA 2.009 60.311 58.200 0.170 0.000 1.003 14 S CB -0.397 62.850 63.200 0.078 0.000 0.813 14 S HN 0.550 nan 8.310 nan 0.000 0.477 15 S N 1.727 117.545 115.700 0.197 0.000 2.406 15 S HA -0.097 4.374 4.470 0.001 0.000 0.228 15 S C 1.335 176.031 174.600 0.161 0.000 1.020 15 S CA 0.889 59.188 58.200 0.164 0.000 0.965 15 S CB -0.363 62.953 63.200 0.194 0.000 0.798 15 S HN 0.362 nan 8.310 nan 0.000 0.488 16 D N 1.945 122.471 120.400 0.210 0.000 2.084 16 D HA -0.045 4.595 4.640 0.001 0.000 0.196 16 D C 2.270 178.639 176.300 0.116 0.000 0.985 16 D CA 1.323 55.440 54.000 0.195 0.000 0.826 16 D CB -0.607 40.379 40.800 0.310 0.000 0.978 16 D HN 0.335 nan 8.370 nan 0.000 0.456 17 V N 1.304 121.285 119.914 0.111 0.000 2.252 17 V HA -0.258 3.862 4.120 0.001 0.000 0.249 17 V C 2.619 178.709 176.094 -0.007 0.000 1.056 17 V CA 1.908 64.215 62.300 0.012 0.000 1.022 17 V CB -0.801 31.071 31.823 0.082 0.000 0.641 17 V HN 0.120 nan 8.190 nan 0.000 0.445 18 S N 0.214 115.927 115.700 0.021 0.000 2.359 18 S HA -0.212 4.258 4.470 0.001 0.000 0.224 18 S C 2.201 176.787 174.600 -0.024 0.000 1.035 18 S CA 1.603 59.798 58.200 -0.008 0.000 1.018 18 S CB -0.605 62.602 63.200 0.011 0.000 0.876 18 S HN 0.677 nan 8.310 nan 0.000 0.448 19 A N 1.307 124.135 122.820 0.014 0.000 1.930 19 A HA 0.175 4.496 4.320 0.001 0.000 0.217 19 A C 2.310 179.893 177.584 -0.002 0.000 1.175 19 A CA 1.624 53.670 52.037 0.014 0.000 0.627 19 A CB -0.955 18.078 19.000 0.054 0.000 0.815 19 A HN 0.508 nan 8.150 nan 0.000 0.443 20 A N 0.093 122.916 122.820 0.006 0.000 1.855 20 A HA -0.147 4.174 4.320 0.001 0.000 0.215 20 A C 2.134 179.663 177.584 -0.093 0.000 1.191 20 A CA 1.963 54.021 52.037 0.035 0.000 0.613 20 A CB -0.527 18.489 19.000 0.027 0.000 0.829 20 A HN 0.543 nan 8.150 nan 0.000 0.442 21 K N -0.200 120.108 120.400 -0.155 0.000 2.032 21 K HA -0.148 4.172 4.320 0.001 0.000 0.209 21 K C 2.126 178.474 176.600 -0.420 0.000 1.048 21 K CA 1.496 57.572 56.287 -0.350 0.000 0.927 21 K CB -0.402 31.945 32.500 -0.256 0.000 0.712 21 K HN 0.341 nan 8.250 nan 0.000 0.441 22 A N 1.353 124.033 122.820 -0.233 0.000 1.917 22 A HA -0.246 4.075 4.320 0.001 0.000 0.219 22 A C 2.051 179.523 177.584 -0.186 0.000 1.182 22 A CA 2.171 54.111 52.037 -0.161 0.000 0.633 22 A CB -0.566 18.384 19.000 -0.083 0.000 0.819 22 A HN 0.376 nan 8.150 nan 0.000 0.448 23 K N -0.303 119.959 120.400 -0.231 0.000 2.002 23 K HA -0.023 4.298 4.320 0.001 0.000 0.209 23 K C 1.998 178.249 176.600 -0.580 0.000 1.048 23 K CA 1.824 57.941 56.287 -0.283 0.000 0.930 23 K CB -1.077 31.332 32.500 -0.151 0.000 0.714 23 K HN 0.287 nan 8.250 nan 0.000 0.438 24 G N -0.489 107.725 108.800 -0.977 0.000 2.476 24 G HA2 -0.328 3.633 3.960 0.001 0.000 0.218 24 G HA3 -0.328 3.633 3.960 0.001 0.000 0.218 24 G C 1.592 176.193 174.900 -0.499 0.000 1.164 24 G CA 1.271 45.708 45.100 -1.106 0.000 0.768 24 G HN 0.449 nan 8.290 nan 0.000 0.560 25 Y N 2.463 122.309 120.300 -0.756 0.000 2.200 25 Y HA -0.158 4.393 4.550 0.001 0.000 0.290 25 Y C 3.196 179.054 175.900 -0.070 0.000 1.137 25 Y CA 1.791 59.685 58.100 -0.343 0.000 1.163 25 Y CB -0.236 37.971 38.460 -0.422 0.000 0.988 25 Y HN 0.329 nan 8.280 nan 0.000 0.518 26 S N -0.295 115.314 115.700 -0.152 0.000 2.399 26 S HA -0.188 4.283 4.470 0.001 0.000 0.231 26 S C 1.973 176.468 174.600 -0.174 0.000 1.022 26 S CA 1.450 59.565 58.200 -0.140 0.000 0.983 26 S CB -0.931 62.229 63.200 -0.067 0.000 0.803 26 S HN 0.517 nan 8.310 nan 0.000 0.480 27 L N -0.362 120.770 121.223 -0.152 0.000 2.072 27 L HA 0.003 4.343 4.340 0.001 0.000 0.205 27 L C 2.641 179.445 176.870 -0.110 0.000 1.079 27 L CA 1.727 56.516 54.840 -0.085 0.000 0.752 27 L CB -0.723 41.331 42.059 -0.008 0.000 0.906 27 L HN 0.362 nan 8.230 nan 0.000 0.436 28 Y N 1.384 121.551 120.300 -0.222 0.000 2.097 28 Y HA -0.356 4.194 4.550 0.001 0.000 0.282 28 Y C 2.583 178.273 175.900 -0.349 0.000 1.152 28 Y CA 2.179 60.109 58.100 -0.284 0.000 1.136 28 Y CB -0.317 37.984 38.460 -0.266 0.000 0.975 28 Y HN 0.224 nan 8.280 nan 0.000 0.498 29 E N -0.067 119.771 120.200 -0.604 0.000 2.160 29 E HA -0.213 4.138 4.350 0.001 0.000 0.195 29 E C 1.921 178.291 176.600 -0.383 0.000 0.991 29 E CA 1.842 57.906 56.400 -0.561 0.000 0.810 29 E CB -0.272 29.148 29.700 -0.466 0.000 0.742 29 E HN 0.620 nan 8.360 nan 0.000 0.466 30 S N -1.585 113.942 115.700 -0.288 0.000 2.524 30 S HA 0.234 4.704 4.470 0.001 0.000 0.216 30 S C 1.492 175.979 174.600 -0.188 0.000 0.987 30 S CA 0.238 58.324 58.200 -0.190 0.000 0.909 30 S CB 0.676 63.801 63.200 -0.124 0.000 0.781 30 S HN 0.505 nan 8.310 nan 0.000 0.521 31 G N 1.258 109.909 108.800 -0.249 0.000 2.137 31 G HA2 -0.162 3.798 3.960 0.001 0.000 0.237 31 G HA3 -0.162 3.798 3.960 0.001 0.000 0.237 31 G C -0.580 174.256 174.900 -0.107 0.000 1.002 31 G CA 0.114 45.090 45.100 -0.206 0.000 0.702 31 G HN 0.533 nan 8.290 nan 0.000 0.515 32 D N 0.165 120.518 120.400 -0.078 0.000 2.326 32 D HA 0.745 5.385 4.640 0.001 0.000 0.248 32 D C 0.707 177.037 176.300 0.050 0.000 1.001 32 D CA 0.719 54.712 54.000 -0.011 0.000 0.961 32 D CB 1.716 42.512 40.800 -0.007 0.000 1.183 32 D HN 0.484 nan 8.370 nan 0.000 0.502 33 T N -2.631 111.976 114.554 0.089 0.000 2.896 33 T HA 0.742 5.093 4.350 0.001 0.000 0.297 33 T C -0.491 174.319 174.700 0.184 0.000 1.108 33 T CA -0.824 61.378 62.100 0.170 0.000 1.004 33 T CB 0.918 69.879 68.868 0.156 0.000 1.159 33 T HN 0.256 nan 8.240 nan 0.000 0.499 34 I N 1.970 122.715 120.570 0.291 0.000 2.448 34 I HA 0.312 4.482 4.170 0.001 0.000 0.281 34 I C -0.637 175.708 176.117 0.381 0.000 1.027 34 I CA -0.628 60.842 61.300 0.285 0.000 1.111 34 I CB 1.265 39.420 38.000 0.259 0.000 1.236 34 I HN 0.730 nan 8.210 nan 0.000 0.452 35 D N 4.186 124.734 120.400 0.247 0.000 2.708 35 D HA -0.238 4.402 4.640 0.001 0.000 0.236 35 D C 0.319 176.732 176.300 0.190 0.000 1.146 35 D CA 1.406 55.556 54.000 0.251 0.000 0.662 35 D CB -0.716 40.283 40.800 0.332 0.000 1.059 35 D HN 0.875 nan 8.370 nan 0.000 0.428 36 D N -2.072 118.389 120.400 0.102 0.000 3.091 36 D HA -0.247 4.393 4.640 0.001 0.000 0.216 36 D C -1.066 175.105 176.300 -0.215 0.000 1.129 36 D CA 0.865 54.834 54.000 -0.051 0.000 0.913 36 D CB -1.267 39.468 40.800 -0.107 0.000 1.101 36 D HN 0.518 nan 8.370 nan 0.000 0.426 37 Y N -0.540 119.935 120.300 0.291 0.000 2.425 37 Y HA 0.519 5.070 4.550 0.001 0.000 0.344 37 Y C -1.907 174.309 175.900 0.526 0.000 0.969 37 Y CA -2.056 56.252 58.100 0.348 0.000 1.052 37 Y CB 1.901 40.378 38.460 0.028 0.000 1.215 37 Y HN -0.200 nan 8.280 nan 0.000 0.451 38 P HA 0.068 nan 4.420 nan 0.000 0.274 38 P C -0.850 176.745 177.300 0.492 0.000 1.231 38 P CA 0.243 63.784 63.100 0.735 0.000 0.790 38 P CB 1.220 33.327 31.700 0.678 0.000 0.951 39 H N 0.789 120.092 119.070 0.388 0.000 2.622 39 H HA 0.228 4.785 4.556 0.001 0.000 0.363 39 H C -0.213 175.326 175.328 0.352 0.000 1.151 39 H CA -0.633 55.569 56.048 0.257 0.000 1.184 39 H CB 1.777 31.609 29.762 0.116 0.000 1.643 39 H HN 0.429 nan 8.280 nan 0.000 0.531 40 E N 2.333 122.614 120.200 0.135 0.000 2.392 40 E HA 0.048 4.399 4.350 0.001 0.000 0.264 40 E C -1.370 175.405 176.600 0.292 0.000 1.024 40 E CA -0.215 56.266 56.400 0.134 0.000 0.903 40 E CB 0.520 30.252 29.700 0.053 0.000 0.963 40 E HN 0.396 nan 8.360 nan 0.000 0.432 41 Y N 2.855 123.176 120.300 0.035 0.000 2.338 41 Y HA 0.274 4.825 4.550 0.001 0.000 0.328 41 Y C -0.017 175.998 175.900 0.192 0.000 0.965 41 Y CA -0.957 57.230 58.100 0.145 0.000 1.208 41 Y CB 0.898 39.381 38.460 0.039 0.000 1.132 41 Y HN 0.754 nan 8.280 nan 0.000 0.469 42 H N 2.673 121.492 119.070 -0.417 0.000 2.421 42 H HA -0.038 4.519 4.556 0.001 0.000 0.298 42 H C 0.958 176.069 175.328 -0.363 0.000 1.087 42 H CA 2.409 58.282 56.048 -0.292 0.000 1.330 42 H CB 0.163 29.875 29.762 -0.084 0.000 1.388 42 H HN 0.831 nan 8.280 nan 0.000 0.526 43 D N -2.323 117.584 120.400 -0.821 0.000 2.914 43 D HA -0.226 4.415 4.640 0.001 0.000 0.226 43 D C 0.844 177.002 176.300 -0.238 0.000 1.112 43 D CA 0.786 54.510 54.000 -0.461 0.000 0.778 43 D CB -1.911 38.911 40.800 0.036 0.000 1.095 43 D HN 0.565 nan 8.370 nan 0.000 0.436 44 Y N -0.215 119.971 120.300 -0.190 0.000 2.274 44 Y HA 0.024 4.575 4.550 0.001 0.000 0.290 44 Y C 1.925 177.736 175.900 -0.148 0.000 1.145 44 Y CA 1.709 59.754 58.100 -0.091 0.000 1.203 44 Y CB -0.892 37.556 38.460 -0.020 0.000 0.984 44 Y HN 0.061 nan 8.280 nan 0.000 0.533 45 E N 0.850 120.884 120.200 -0.276 0.000 2.160 45 E HA 0.022 4.373 4.350 0.001 0.000 0.195 45 E C 1.854 178.142 176.600 -0.520 0.000 0.991 45 E CA 1.854 58.006 56.400 -0.413 0.000 0.810 45 E CB -0.651 28.576 29.700 -0.789 0.000 0.742 45 E HN 0.746 nan 8.360 nan 0.000 0.466 46 G N -0.643 107.871 108.800 -0.477 0.000 2.131 46 G HA2 -0.235 3.726 3.960 0.001 0.000 0.201 46 G HA3 -0.235 3.726 3.960 0.001 0.000 0.201 46 G C -0.292 174.368 174.900 -0.400 0.000 1.000 46 G CA -0.355 44.543 45.100 -0.337 0.000 0.680 46 G HN 0.109 nan 8.290 nan 0.000 0.514 47 F N 1.974 121.705 119.950 -0.366 0.000 2.578 47 F HA 0.308 4.835 4.527 0.001 0.000 0.376 47 F C 1.111 176.530 175.800 -0.635 0.000 1.085 47 F CA -0.727 56.879 58.000 -0.657 0.000 1.260 47 F CB 0.679 38.920 39.000 -1.265 0.000 1.095 47 F HN 0.272 nan 8.300 nan 0.000 0.573 48 D N 4.305 124.588 120.400 -0.195 0.000 2.479 48 D HA 0.125 4.766 4.640 0.001 0.000 0.218 48 D C -0.827 175.452 176.300 -0.034 0.000 1.131 48 D CA -0.338 53.612 54.000 -0.084 0.000 0.916 48 D CB 0.008 40.797 40.800 -0.017 0.000 1.022 48 D HN 0.081 nan 8.370 nan 0.000 0.515 49 F N 2.842 122.818 119.950 0.044 0.000 2.429 49 F HA 0.212 4.740 4.527 0.001 0.000 0.348 49 F C -0.619 175.215 175.800 0.056 0.000 1.109 49 F CA -2.211 55.777 58.000 -0.020 0.000 1.232 49 F CB 0.685 39.540 39.000 -0.242 0.000 1.157 49 F HN 0.291 nan 8.300 nan 0.000 0.564 50 P HA -0.043 nan 4.420 nan 0.000 0.230 50 P C -0.068 177.330 177.300 0.162 0.000 1.158 50 P CA 0.903 64.103 63.100 0.166 0.000 0.769 50 P CB 0.033 31.808 31.700 0.125 0.000 0.807 51 V N -2.855 117.188 119.914 0.216 0.000 3.046 51 V HA 0.693 4.814 4.120 0.001 0.000 0.316 51 V C 0.083 176.352 176.094 0.291 0.000 1.104 51 V CA -1.079 61.338 62.300 0.195 0.000 1.006 51 V CB 1.592 33.499 31.823 0.141 0.000 1.058 51 V HN 0.060 nan 8.190 nan 0.000 0.440 52 S N 1.715 117.502 115.700 0.145 0.000 2.632 52 S HA 0.733 5.204 4.470 0.001 0.000 0.267 52 S C 0.558 174.976 174.600 -0.303 0.000 1.276 52 S CA -0.032 58.187 58.200 0.033 0.000 0.998 52 S CB 0.980 64.167 63.200 -0.022 0.000 0.953 52 S HN 1.709 nan 8.310 nan 0.000 0.547 53 G N 0.527 108.915 108.800 -0.686 0.000 2.588 53 G HA2 0.478 4.439 3.960 0.001 0.000 0.278 53 G HA3 0.478 4.439 3.960 0.001 0.000 0.278 53 G C 0.257 174.811 174.900 -0.577 0.000 1.307 53 G CA -0.296 44.040 45.100 -1.273 0.000 1.016 53 G HN 1.026 nan 8.290 nan 0.000 0.503 54 T N -2.516 111.751 114.554 -0.478 0.000 2.828 54 T HA 0.454 4.805 4.350 0.001 0.000 0.290 54 T C -0.685 173.505 174.700 -0.850 0.000 1.019 54 T CA -0.088 61.619 62.100 -0.655 0.000 1.031 54 T CB 0.720 69.325 68.868 -0.438 0.000 1.001 54 T HN 0.309 nan 8.240 nan 0.000 0.531 55 Y N -0.558 119.435 120.300 -0.510 0.000 2.528 55 Y HA 0.627 5.178 4.550 0.002 0.000 0.335 55 Y C -0.498 174.830 175.900 -0.953 0.000 1.093 55 Y CA -1.292 56.466 58.100 -0.570 0.000 1.134 55 Y CB 1.328 39.662 38.460 -0.211 0.000 1.253 55 Y HN 0.638 nan 8.280 nan 0.000 0.478 56 Y N -0.329 119.759 120.300 -0.352 0.000 2.536 56 Y HA 0.468 5.019 4.550 0.001 0.000 0.347 56 Y C -0.504 175.180 175.900 -0.360 0.000 1.000 56 Y CA -1.509 56.333 58.100 -0.429 0.000 1.051 56 Y CB 2.023 39.983 38.460 -0.833 0.000 1.259 56 Y HN 0.542 nan 8.280 nan 0.000 0.468 57 E N 0.992 121.277 120.200 0.142 0.000 2.227 57 E HA 0.602 4.952 4.350 0.001 0.000 0.268 57 E C -2.071 174.802 176.600 0.455 0.000 0.907 57 E CA -1.045 55.437 56.400 0.137 0.000 0.786 57 E CB 2.919 32.620 29.700 0.001 0.000 1.191 57 E HN 0.582 nan 8.360 nan 0.000 0.411 58 Y N 1.355 121.764 120.300 0.181 0.000 2.470 58 Y HA 0.336 4.887 4.550 0.001 0.000 0.341 58 Y C -2.817 172.968 175.900 -0.191 0.000 1.021 58 Y CA -2.324 55.841 58.100 0.108 0.000 1.025 58 Y CB 2.440 41.049 38.460 0.247 0.000 1.266 58 Y HN 0.471 nan 8.280 nan 0.000 0.448 59 P HA 0.201 nan 4.420 nan 0.000 0.269 59 P C -0.958 176.134 177.300 -0.347 0.000 1.209 59 P CA 0.353 63.011 63.100 -0.736 0.000 0.776 59 P CB 0.775 31.729 31.700 -1.244 0.000 0.876 60 I N 3.059 123.464 120.570 -0.276 0.000 2.418 60 I HA 0.310 4.481 4.170 0.001 0.000 0.287 60 I C -0.759 175.291 176.117 -0.112 0.000 1.008 60 I CA -1.019 60.144 61.300 -0.227 0.000 1.104 60 I CB 0.888 38.603 38.000 -0.475 0.000 1.264 60 I HN 0.078 nan 8.210 nan 0.000 0.438 61 M N 5.803 125.415 119.600 0.020 0.000 2.209 61 M HA 0.232 4.713 4.480 0.001 0.000 0.355 61 M C 1.295 177.605 176.300 0.017 0.000 1.171 61 M CA -0.419 54.906 55.300 0.042 0.000 1.069 61 M CB 0.880 33.497 32.600 0.027 0.000 1.622 61 M HN 0.681 nan 8.290 nan 0.000 0.459 62 S N 0.506 116.147 115.700 -0.099 0.000 2.547 62 S HA -0.136 4.335 4.470 0.001 0.000 0.235 62 S C 0.752 174.866 174.600 -0.809 0.000 0.980 62 S CA 1.126 59.076 58.200 -0.417 0.000 0.941 62 S CB -0.511 62.539 63.200 -0.251 0.000 0.763 62 S HN 0.725 nan 8.310 nan 0.000 0.532 63 D N -0.820 119.253 120.400 -0.544 0.000 2.360 63 D HA -0.026 4.614 4.640 0.001 0.000 0.210 63 D C 0.040 176.132 176.300 -0.347 0.000 1.047 63 D CA -0.257 53.481 54.000 -0.436 0.000 0.854 63 D CB -0.781 39.912 40.800 -0.179 0.000 0.936 63 D HN 0.390 nan 8.370 nan 0.000 0.514 64 Y N -0.904 119.395 120.300 -0.002 0.000 4.841 64 Y HA -0.224 4.327 4.550 0.001 0.000 0.242 64 Y C -0.050 175.857 175.900 0.011 0.000 1.002 64 Y CA 0.093 58.190 58.100 -0.005 0.000 2.011 64 Y CB -2.633 35.755 38.460 -0.120 0.000 1.554 64 Y HN 0.171 nan 8.280 nan 0.000 0.618 65 D N -0.283 120.172 120.400 0.092 0.000 2.253 65 D HA 0.534 5.175 4.640 0.001 0.000 0.249 65 D C -0.118 176.241 176.300 0.098 0.000 1.049 65 D CA -0.314 53.732 54.000 0.076 0.000 0.929 65 D CB 1.417 42.237 40.800 0.034 0.000 1.176 65 D HN -0.054 nan 8.370 nan 0.000 0.437 66 V N 3.743 123.717 119.914 0.100 0.000 2.614 66 V HA 0.001 4.122 4.120 0.001 0.000 0.291 66 V C -0.063 176.126 176.094 0.159 0.000 1.049 66 V CA -0.339 62.048 62.300 0.145 0.000 1.038 66 V CB 0.514 32.410 31.823 0.122 0.000 0.980 66 V HN 0.519 nan 8.190 nan 0.000 0.481 67 Y N 4.208 124.560 120.300 0.085 0.000 2.620 67 Y HA 0.119 4.669 4.550 0.001 0.000 0.330 67 Y C 1.048 177.008 175.900 0.100 0.000 1.186 67 Y CA 0.792 58.888 58.100 -0.007 0.000 1.467 67 Y CB 0.681 38.974 38.460 -0.278 0.000 1.262 67 Y HN 0.711 nan 8.280 nan 0.000 0.550 68 T N 4.210 118.405 114.554 -0.599 0.000 3.541 68 T HA 0.471 4.822 4.350 0.001 0.000 0.309 68 T C -0.242 174.141 174.700 -0.529 0.000 0.973 68 T CA 0.075 61.957 62.100 -0.363 0.000 0.993 68 T CB -0.383 68.411 68.868 -0.123 0.000 1.206 68 T HN 1.173 nan 8.240 nan 0.000 0.489 69 G N -0.133 107.955 108.800 -1.186 0.000 2.459 69 G HA2 0.474 4.434 3.960 0.001 0.000 0.685 69 G HA3 0.474 4.434 3.960 0.001 0.000 0.685 69 G C 0.024 174.669 174.900 -0.424 0.000 1.303 69 G CA -0.255 44.462 45.100 -0.638 0.000 0.907 69 G HN 1.262 nan 8.290 nan 0.000 0.632 70 G N -0.871 107.912 108.800 -0.027 0.000 2.545 70 G HA2 0.284 4.244 3.960 0.001 0.000 0.216 70 G HA3 0.284 4.244 3.960 0.001 0.000 0.216 70 G C 0.591 175.639 174.900 0.246 0.000 1.314 70 G CA 0.693 45.846 45.100 0.088 0.000 0.906 70 G HN 2.278 nan 8.290 nan 0.000 0.563 71 S N 2.135 117.930 115.700 0.158 0.000 2.546 71 S HA 0.412 4.883 4.470 0.001 0.000 0.290 71 S C 0.039 174.723 174.600 0.140 0.000 1.262 71 S CA 0.147 58.421 58.200 0.124 0.000 1.083 71 S CB 0.863 64.099 63.200 0.060 0.000 0.859 71 S HN 0.617 nan 8.310 nan 0.000 0.495 72 P HA 0.201 nan 4.420 nan 0.000 0.235 72 P C 0.870 178.042 177.300 -0.214 0.000 1.177 72 P CA 0.705 63.599 63.100 -0.344 0.000 0.785 72 P CB -0.350 30.967 31.700 -0.639 0.000 0.885 73 G N 0.543 109.299 108.800 -0.074 0.000 2.698 73 G HA2 -0.151 3.810 3.960 0.001 0.000 0.233 73 G HA3 -0.151 3.810 3.960 0.001 0.000 0.233 73 G C 0.836 175.752 174.900 0.026 0.000 1.352 73 G CA -0.077 45.007 45.100 -0.026 0.000 0.879 73 G HN 0.343 nan 8.290 nan 0.000 0.567 74 A N -0.768 122.094 122.820 0.070 0.000 2.178 74 A HA 0.411 4.732 4.320 0.001 0.000 0.211 74 A C 0.711 178.378 177.584 0.139 0.000 1.157 74 A CA 1.724 53.865 52.037 0.175 0.000 0.780 74 A CB -0.021 19.060 19.000 0.134 0.000 0.828 74 A HN 0.652 nan 8.150 nan 0.000 0.476 75 D N 0.310 120.736 120.400 0.044 0.000 2.198 75 D HA 0.572 5.212 4.640 0.001 0.000 0.247 75 D C -0.301 175.903 176.300 -0.159 0.000 1.010 75 D CA -0.224 53.757 54.000 -0.032 0.000 0.880 75 D CB 1.122 41.927 40.800 0.009 0.000 1.209 75 D HN 0.034 nan 8.370 nan 0.000 0.451 76 R N 0.454 120.802 120.500 -0.254 0.000 2.651 76 R HA 0.455 4.796 4.340 0.001 0.000 0.278 76 R C -1.068 174.987 176.300 -0.408 0.000 1.010 76 R CA -0.966 54.933 56.100 -0.335 0.000 0.896 76 R CB 2.091 32.149 30.300 -0.403 0.000 1.211 76 R HN 0.288 nan 8.270 nan 0.000 0.456 77 V N 4.390 124.129 119.914 -0.292 0.000 2.465 77 V HA 0.418 4.539 4.120 0.001 0.000 0.279 77 V C -0.392 175.596 176.094 -0.177 0.000 1.045 77 V CA -0.597 61.547 62.300 -0.259 0.000 0.938 77 V CB 0.970 32.704 31.823 -0.147 0.000 0.986 77 V HN 0.475 nan 8.190 nan 0.000 0.467 78 I N 8.490 128.862 120.570 -0.329 0.000 2.378 78 I HA 0.541 4.711 4.170 0.001 0.000 0.291 78 I C -0.226 175.783 176.117 -0.180 0.000 0.992 78 I CA -0.278 60.777 61.300 -0.409 0.000 1.154 78 I CB 0.983 38.422 38.000 -0.934 0.000 1.315 78 I HN 0.712 nan 8.210 nan 0.000 0.448 79 F N 4.728 124.589 119.950 -0.149 0.000 2.664 79 F HA 0.736 5.264 4.527 0.001 0.000 0.317 79 F C -0.589 175.273 175.800 0.103 0.000 1.108 79 F CA -1.076 56.897 58.000 -0.045 0.000 0.957 79 F CB 1.091 40.077 39.000 -0.024 0.000 1.365 79 F HN 0.472 nan 8.300 nan 0.000 0.475 80 N N -0.607 118.186 118.700 0.155 0.000 2.741 80 N HA 0.452 5.193 4.740 0.001 0.000 0.310 80 N C 0.619 176.201 175.510 0.119 0.000 1.295 80 N CA -0.461 52.614 53.050 0.042 0.000 0.893 80 N CB 0.787 39.284 38.487 0.017 0.000 1.247 80 N HN 0.976 nan 8.380 nan 0.000 0.596 81 G N -1.501 107.334 108.800 0.059 0.000 2.776 81 G HA2 -0.095 3.866 3.960 0.001 0.000 0.209 81 G HA3 -0.095 3.866 3.960 0.001 0.000 0.209 81 G C 0.080 175.171 174.900 0.318 0.000 1.145 81 G CA 0.257 45.402 45.100 0.075 0.000 0.791 81 G HN 0.670 nan 8.290 nan 0.000 0.530 82 D N 0.210 120.705 120.400 0.158 0.000 2.363 82 D HA 0.086 4.727 4.640 0.001 0.000 0.214 82 D C 0.472 176.682 176.300 -0.151 0.000 1.093 82 D CA 0.057 54.097 54.000 0.066 0.000 0.837 82 D CB 0.421 41.243 40.800 0.037 0.000 0.948 82 D HN 0.168 nan 8.370 nan 0.000 0.507 83 D N 1.454 121.703 120.400 -0.252 0.000 2.947 83 D HA -0.158 4.483 4.640 0.001 0.000 0.224 83 D C -0.544 175.628 176.300 -0.213 0.000 1.132 83 D CA 0.652 54.296 54.000 -0.594 0.000 0.801 83 D CB -0.990 39.049 40.800 -1.269 0.000 1.097 83 D HN 0.347 nan 8.370 nan 0.000 0.431 84 E N -0.253 119.926 120.200 -0.036 0.000 2.214 84 E HA 0.466 4.817 4.350 0.001 0.000 0.274 84 E C -0.007 176.616 176.600 0.038 0.000 0.977 84 E CA -1.201 55.194 56.400 -0.008 0.000 0.827 84 E CB 1.620 31.330 29.700 0.016 0.000 1.130 84 E HN 0.167 nan 8.360 nan 0.000 0.394 85 L N 1.795 123.023 121.223 0.009 0.000 2.331 85 L HA 0.305 4.646 4.340 0.001 0.000 0.278 85 L C 0.376 177.220 176.870 -0.043 0.000 1.106 85 L CA 0.477 55.312 54.840 -0.008 0.000 0.824 85 L CB 1.059 43.118 42.059 -0.001 0.000 1.142 85 L HN 0.724 nan 8.230 nan 0.000 0.443 86 A N 3.439 126.147 122.820 -0.187 0.000 1.942 86 A HA 0.717 5.037 4.320 0.001 0.000 0.209 86 A C 0.901 178.289 177.584 -0.326 0.000 1.214 86 A CA 0.818 52.632 52.037 -0.372 0.000 0.686 86 A CB -0.425 17.957 19.000 -1.029 0.000 0.871 86 A HN 1.053 nan 8.150 nan 0.000 0.460 87 G N -2.477 106.062 108.800 -0.434 0.000 2.323 87 G HA2 0.442 4.402 3.960 0.001 0.000 0.291 87 G HA3 0.442 4.402 3.960 0.001 0.000 0.291 87 G C -1.882 172.613 174.900 -0.675 0.000 1.278 87 G CA 0.098 44.974 45.100 -0.374 0.000 0.860 87 G HN 0.688 nan 8.290 nan 0.000 0.504 88 V N 0.953 120.348 119.914 -0.866 0.000 2.623 88 V HA 0.718 4.839 4.120 0.001 0.000 0.304 88 V C 0.077 175.839 176.094 -0.554 0.000 1.054 88 V CA -0.454 61.356 62.300 -0.816 0.000 0.882 88 V CB 1.121 32.289 31.823 -1.092 0.000 1.002 88 V HN 1.089 nan 8.190 nan 0.000 0.424 89 I N 1.099 121.354 120.570 -0.525 0.000 3.145 89 I HA 0.995 5.165 4.170 0.001 0.000 0.313 89 I C -0.536 175.446 176.117 -0.225 0.000 1.122 89 I CA -0.562 60.465 61.300 -0.456 0.000 0.987 89 I CB 2.723 40.260 38.000 -0.771 0.000 1.236 89 I HN 0.573 nan 8.210 nan 0.000 0.453 90 T N -0.588 113.990 114.554 0.039 0.000 2.885 90 T HA 0.381 4.732 4.350 0.001 0.000 0.322 90 T C -0.002 174.827 174.700 0.215 0.000 1.387 90 T CA -0.385 61.821 62.100 0.176 0.000 1.041 90 T CB 1.159 70.088 68.868 0.101 0.000 1.287 90 T HN 0.742 nan 8.240 nan 0.000 0.491 91 H N 1.541 120.698 119.070 0.146 0.000 2.512 91 H HA 0.132 4.689 4.556 0.001 0.000 0.279 91 H C 0.792 176.126 175.328 0.009 0.000 0.999 91 H CA 0.707 56.719 56.048 -0.059 0.000 1.283 91 H CB 0.052 29.710 29.762 -0.173 0.000 1.421 91 H HN 0.468 nan 8.280 nan 0.000 0.554 92 T N 0.732 115.375 114.554 0.149 0.000 2.758 92 T HA 0.232 4.583 4.350 0.001 0.000 0.281 92 T C 1.193 175.949 174.700 0.093 0.000 0.963 92 T CA 0.959 63.119 62.100 0.100 0.000 1.201 92 T CB 0.116 69.035 68.868 0.084 0.000 0.906 92 T HN 0.662 nan 8.240 nan 0.000 0.528 93 G N 2.175 111.020 108.800 0.076 0.000 2.176 93 G HA2 -0.011 3.950 3.960 0.001 0.000 0.232 93 G HA3 -0.011 3.950 3.960 0.001 0.000 0.232 93 G C 0.142 175.091 174.900 0.081 0.000 0.986 93 G CA -0.172 44.971 45.100 0.072 0.000 0.643 93 G HN 1.115 nan 8.290 nan 0.000 0.522 94 A N -0.226 122.649 122.820 0.091 0.000 2.320 94 A HA 0.901 5.221 4.320 0.001 0.000 0.334 94 A C 1.361 178.981 177.584 0.060 0.000 1.147 94 A CA 1.105 53.198 52.037 0.094 0.000 0.820 94 A CB 1.343 20.421 19.000 0.131 0.000 1.218 94 A HN 0.874 nan 8.150 nan 0.000 0.482 95 S N 0.451 116.183 115.700 0.053 0.000 2.359 95 S HA -0.028 4.442 4.470 0.001 0.000 0.223 95 S C 1.322 175.924 174.600 0.004 0.000 1.039 95 S CA 2.484 60.702 58.200 0.029 0.000 1.042 95 S CB -0.179 63.041 63.200 0.033 0.000 0.915 95 S HN 1.203 nan 8.310 nan 0.000 0.439 96 G N -0.659 108.140 108.800 -0.002 0.000 2.825 96 G HA2 0.198 4.159 3.960 0.001 0.000 0.191 96 G HA3 0.198 4.159 3.960 0.001 0.000 0.191 96 G C -0.330 174.474 174.900 -0.159 0.000 1.708 96 G CA 0.152 45.215 45.100 -0.062 0.000 0.813 96 G HN 0.256 nan 8.290 nan 0.000 0.799 97 D N 1.744 122.068 120.400 -0.128 0.000 2.328 97 D HA 0.178 4.818 4.640 0.001 0.000 0.221 97 D C -0.239 176.048 176.300 -0.021 0.000 1.072 97 D CA 0.066 53.949 54.000 -0.195 0.000 0.850 97 D CB 0.213 40.959 40.800 -0.090 0.000 0.922 97 D HN 0.240 nan 8.370 nan 0.000 0.516 98 D N -0.161 120.263 120.400 0.040 0.000 2.348 98 D HA 0.231 4.872 4.640 0.001 0.000 0.249 98 D C 0.120 176.408 176.300 -0.021 0.000 1.110 98 D CA -0.138 53.913 54.000 0.085 0.000 0.967 98 D CB 1.082 41.996 40.800 0.190 0.000 1.139 98 D HN -0.112 nan 8.370 nan 0.000 0.466 99 F N -0.474 119.575 119.950 0.165 0.000 2.579 99 F HA 0.423 4.951 4.527 0.001 0.000 0.324 99 F C 0.313 176.288 175.800 0.293 0.000 1.058 99 F CA -1.016 57.070 58.000 0.143 0.000 0.944 99 F CB 1.856 40.938 39.000 0.137 0.000 1.245 99 F HN 0.091 nan 8.300 nan 0.000 0.477 100 V N -0.581 119.612 119.914 0.465 0.000 3.001 100 V HA 0.970 5.090 4.120 0.001 0.000 0.314 100 V C -0.466 175.716 176.094 0.146 0.000 1.099 100 V CA -1.274 61.247 62.300 0.367 0.000 0.989 100 V CB 1.184 33.142 31.823 0.224 0.000 1.040 100 V HN 1.006 nan 8.190 nan 0.000 0.434 101 A N 1.086 123.930 122.820 0.040 0.000 2.304 101 A HA 0.646 4.967 4.320 0.001 0.000 0.271 101 A C 0.287 177.848 177.584 -0.038 0.000 1.091 101 A CA -0.224 51.672 52.037 -0.237 0.000 0.812 101 A CB 0.380 19.237 19.000 -0.238 0.000 1.056 101 A HN 1.167 nan 8.150 nan 0.000 0.489 102 c N 1.201 119.785 118.600 -0.028 0.000 2.534 102 c HA 0.601 5.172 4.570 0.001 0.000 0.385 102 c C 1.407 175.597 174.090 0.167 0.000 1.264 102 c CA -0.054 56.339 56.329 0.107 0.000 2.342 102 c CB 0.461 43.075 42.510 0.173 0.000 2.564 102 c HN 0.987 nan 8.230 nan 0.000 0.603 103 S N 1.512 117.299 115.700 0.146 0.000 2.730 103 S HA 0.446 4.917 4.470 0.001 0.000 0.284 103 S C 0.808 175.442 174.600 0.056 0.000 1.153 103 S CA 0.056 58.310 58.200 0.090 0.000 0.995 103 S CB 1.130 64.366 63.200 0.060 0.000 1.058 103 S HN 0.901 nan 8.310 nan 0.000 0.552 104 S N 1.929 117.609 115.700 -0.033 0.000 2.354 104 S HA 0.142 4.613 4.470 0.001 0.000 0.200 104 S C 0.767 175.335 174.600 -0.053 0.000 1.055 104 S CA 0.509 58.626 58.200 -0.139 0.000 1.077 104 S CB -1.172 61.942 63.200 -0.143 0.000 0.992 104 S HN 0.780 nan 8.310 nan 0.000 0.423 105 S N 0.000 115.682 115.700 -0.030 0.000 2.498 105 S HA 0.000 4.471 4.470 0.001 0.000 0.327 105 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 105 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 105 S HN 0.000 nan 8.310 nan 0.000 0.517