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 1bu4_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNF DATA SEQUENCE VEcT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 2 c N 1.452 120.032 118.600 -0.033 0.000 2.527 2 c HA 0.416 4.991 4.570 0.007 0.000 0.396 2 c C 1.366 175.421 174.090 -0.058 0.000 1.289 2 c CA -0.257 56.056 56.329 -0.026 0.000 2.047 2 c CB 0.150 42.646 42.510 -0.023 0.000 2.568 2 c HN 0.882 nan 8.230 nan 0.000 0.573 3 D N 0.071 120.441 120.400 -0.049 0.000 2.123 3 D HA -0.013 4.631 4.640 0.007 0.000 0.200 3 D C -0.221 175.786 176.300 -0.487 0.000 0.976 3 D CA 1.696 55.558 54.000 -0.231 0.000 0.831 3 D CB 0.130 40.839 40.800 -0.152 0.000 0.974 3 D HN 0.675 nan 8.370 nan 0.000 0.469 4 Y N -0.475 119.864 120.300 0.064 0.000 2.391 4 Y HA 0.334 4.886 4.550 0.004 0.000 0.341 4 Y C -0.166 175.783 175.900 0.082 0.000 0.965 4 Y CA -0.719 57.428 58.100 0.078 0.000 1.067 4 Y CB 2.306 40.837 38.460 0.118 0.000 1.199 4 Y HN -0.422 nan 8.280 nan 0.000 0.450 5 T N 2.875 117.529 114.554 0.166 0.000 2.809 5 T HA 0.314 4.669 4.350 0.007 0.000 0.296 5 T C -0.918 173.850 174.700 0.113 0.000 1.015 5 T CA -0.441 61.711 62.100 0.087 0.000 0.954 5 T CB -0.041 68.843 68.868 0.027 0.000 0.950 5 T HN 0.654 nan 8.240 nan 0.000 0.450 6 c N 4.364 123.036 118.600 0.120 0.000 2.184 6 c HA 0.734 5.308 4.570 0.007 0.000 0.328 6 c C 1.681 175.817 174.090 0.077 0.000 1.081 6 c CA -0.186 56.222 56.329 0.130 0.000 1.533 6 c CB -1.250 41.396 42.510 0.226 0.000 1.905 6 c HN 1.276 nan 8.230 nan 0.000 0.439 7 G N 3.813 112.649 108.800 0.060 0.000 2.574 7 G HA2 -0.324 3.640 3.960 0.007 0.000 0.301 7 G HA3 -0.324 3.640 3.960 0.007 0.000 0.301 7 G C 1.072 175.981 174.900 0.014 0.000 1.166 7 G CA 0.781 45.906 45.100 0.041 0.000 0.971 7 G HN 1.202 nan 8.290 nan 0.000 0.542 8 S N 0.652 116.352 115.700 -0.000 0.000 2.540 8 S HA 0.315 4.789 4.470 0.007 0.000 0.218 8 S C 0.516 175.073 174.600 -0.072 0.000 0.977 8 S CA 0.522 58.706 58.200 -0.026 0.000 0.918 8 S CB 0.208 63.397 63.200 -0.018 0.000 0.806 8 S HN 0.605 nan 8.310 nan 0.000 0.496 9 N N 1.761 120.405 118.700 -0.094 0.000 2.514 9 N HA 0.314 5.058 4.740 0.007 0.000 0.277 9 N C -1.159 174.108 175.510 -0.405 0.000 1.126 9 N CA -0.302 52.593 53.050 -0.258 0.000 0.978 9 N CB 1.357 39.712 38.487 -0.219 0.000 1.106 9 N HN 0.347 nan 8.380 nan 0.000 0.461 10 c N 4.499 122.789 118.600 -0.516 0.000 2.319 10 c HA 0.586 5.160 4.570 0.007 0.000 0.323 10 c C -1.210 172.581 174.090 -0.497 0.000 1.277 10 c CA -0.590 55.516 56.329 -0.371 0.000 1.517 10 c CB -1.483 40.917 42.510 -0.184 0.000 2.206 10 c HN 0.589 nan 8.230 nan 0.000 0.486 11 Y N 3.620 123.967 120.300 0.078 0.000 2.446 11 Y HA 0.574 5.129 4.550 0.008 0.000 0.345 11 Y C 0.809 176.783 175.900 0.123 0.000 0.984 11 Y CA -0.438 57.720 58.100 0.096 0.000 1.058 11 Y CB 1.843 40.368 38.460 0.109 0.000 1.220 11 Y HN 0.762 nan 8.280 nan 0.000 0.455 12 S N -0.433 115.418 115.700 0.252 0.000 2.707 12 S HA 0.300 4.774 4.470 0.007 0.000 0.276 12 S C 0.951 175.683 174.600 0.220 0.000 1.179 12 S CA -0.435 57.869 58.200 0.174 0.000 0.992 12 S CB 1.417 64.678 63.200 0.102 0.000 1.030 12 S HN 0.607 nan 8.310 nan 0.000 0.554 13 S N 0.836 116.636 115.700 0.167 0.000 2.382 13 S HA -0.092 4.382 4.470 0.007 0.000 0.228 13 S C 2.123 176.780 174.600 0.095 0.000 1.027 13 S CA 1.463 59.761 58.200 0.164 0.000 0.991 13 S CB -0.700 62.559 63.200 0.099 0.000 0.823 13 S HN 0.694 nan 8.310 nan 0.000 0.469 14 S N 1.286 117.031 115.700 0.074 0.000 2.359 14 S HA -0.139 4.336 4.470 0.007 0.000 0.224 14 S C 1.590 176.220 174.600 0.049 0.000 1.035 14 S CA 1.266 59.496 58.200 0.049 0.000 1.018 14 S CB -0.471 62.758 63.200 0.048 0.000 0.876 14 S HN 0.490 nan 8.310 nan 0.000 0.448 15 D N 0.775 121.224 120.400 0.083 0.000 2.117 15 D HA -0.073 4.571 4.640 0.007 0.000 0.197 15 D C 2.066 178.368 176.300 0.002 0.000 0.987 15 D CA 0.890 54.938 54.000 0.080 0.000 0.829 15 D CB -0.497 40.414 40.800 0.184 0.000 0.961 15 D HN 0.222 nan 8.370 nan 0.000 0.460 16 V N 1.009 120.911 119.914 -0.019 0.000 2.295 16 V HA -0.213 3.911 4.120 0.007 0.000 0.246 16 V C 2.554 178.600 176.094 -0.080 0.000 1.049 16 V CA 1.655 63.885 62.300 -0.117 0.000 1.024 16 V CB -0.524 31.196 31.823 -0.171 0.000 0.648 16 V HN 0.134 nan 8.190 nan 0.000 0.447 17 S N -0.307 115.367 115.700 -0.043 0.000 2.370 17 S HA -0.224 4.250 4.470 0.007 0.000 0.226 17 S C 2.079 176.643 174.600 -0.060 0.000 1.033 17 S CA 2.031 60.197 58.200 -0.057 0.000 1.011 17 S CB -0.485 62.694 63.200 -0.036 0.000 0.852 17 S HN 0.684 nan 8.310 nan 0.000 0.457 18 T N 2.416 116.954 114.554 -0.027 0.000 2.652 18 T HA -0.086 4.268 4.350 0.007 0.000 0.267 18 T C 2.168 176.868 174.700 -0.001 0.000 1.039 18 T CA 1.363 63.456 62.100 -0.011 0.000 1.153 18 T CB -0.586 68.294 68.868 0.019 0.000 0.863 18 T HN 0.476 nan 8.240 nan 0.000 0.428 19 A N 1.137 123.975 122.820 0.031 0.000 1.877 19 A HA -0.189 4.136 4.320 0.007 0.000 0.216 19 A C 2.288 179.889 177.584 0.028 0.000 1.186 19 A CA 2.014 54.142 52.037 0.152 0.000 0.620 19 A CB -0.863 18.224 19.000 0.146 0.000 0.822 19 A HN 0.582 nan 8.150 nan 0.000 0.443 20 Q N -0.554 119.202 119.800 -0.072 0.000 2.096 20 Q HA -0.170 4.175 4.340 0.007 0.000 0.204 20 Q C 2.169 177.926 176.000 -0.405 0.000 0.982 20 Q CA 1.741 57.399 55.803 -0.242 0.000 0.850 20 Q CB -0.354 28.261 28.738 -0.205 0.000 0.901 20 Q HN 0.610 nan 8.270 nan 0.000 0.422 21 A N 0.658 123.321 122.820 -0.261 0.000 1.902 21 A HA -0.114 4.210 4.320 0.007 0.000 0.217 21 A C 2.269 179.683 177.584 -0.284 0.000 1.181 21 A CA 1.653 53.549 52.037 -0.234 0.000 0.623 21 A CB -0.922 17.994 19.000 -0.139 0.000 0.818 21 A HN 0.567 nan 8.150 nan 0.000 0.443 22 A N -0.485 122.151 122.820 -0.307 0.000 1.877 22 A HA 0.122 4.446 4.320 0.007 0.000 0.216 22 A C 2.413 179.504 177.584 -0.822 0.000 1.186 22 A CA 1.954 53.755 52.037 -0.394 0.000 0.620 22 A CB -1.364 17.530 19.000 -0.177 0.000 0.822 22 A HN 0.711 nan 8.150 nan 0.000 0.443 23 G N -2.043 105.973 108.800 -1.306 0.000 2.402 23 G HA2 -0.237 3.727 3.960 0.007 0.000 0.216 23 G HA3 -0.237 3.727 3.960 0.007 0.000 0.216 23 G C 1.563 176.047 174.900 -0.694 0.000 1.162 23 G CA 1.196 45.409 45.100 -1.478 0.000 0.777 23 G HN 0.539 nan 8.290 nan 0.000 0.539 24 Y N 1.582 121.289 120.300 -0.988 0.000 2.224 24 Y HA -0.081 4.477 4.550 0.014 0.000 0.289 24 Y C 2.738 178.444 175.900 -0.324 0.000 1.146 24 Y CA 1.982 59.645 58.100 -0.729 0.000 1.182 24 Y CB -0.102 37.893 38.460 -0.775 0.000 0.983 24 Y HN 0.199 nan 8.280 nan 0.000 0.524 25 K N 0.414 120.608 120.400 -0.343 0.000 2.032 25 K HA -0.166 4.159 4.320 0.007 0.000 0.209 25 K C 1.940 178.363 176.600 -0.294 0.000 1.048 25 K CA 1.979 58.091 56.287 -0.292 0.000 0.927 25 K CB -0.712 31.668 32.500 -0.199 0.000 0.712 25 K HN 0.444 nan 8.250 nan 0.000 0.441 26 L N -0.163 120.888 121.223 -0.286 0.000 2.046 26 L HA -0.199 4.145 4.340 0.007 0.000 0.208 26 L C 2.544 179.313 176.870 -0.167 0.000 1.077 26 L CA 1.771 56.499 54.840 -0.186 0.000 0.747 26 L CB -0.624 41.344 42.059 -0.152 0.000 0.896 26 L HN 0.435 nan 8.230 nan 0.000 0.432 27 H N 0.155 119.051 119.070 -0.289 0.000 2.290 27 H HA -0.264 4.295 4.556 0.005 0.000 0.298 27 H C 2.194 177.303 175.328 -0.366 0.000 1.087 27 H CA 2.265 58.124 56.048 -0.314 0.000 1.291 27 H CB -0.004 29.549 29.762 -0.349 0.000 1.369 27 H HN 0.353 nan 8.280 nan 0.000 0.492 28 E N -0.478 119.343 120.200 -0.632 0.000 2.118 28 E HA -0.192 4.162 4.350 0.007 0.000 0.195 28 E C 1.097 177.470 176.600 -0.377 0.000 0.992 28 E CA 1.582 57.635 56.400 -0.579 0.000 0.804 28 E CB -0.035 29.337 29.700 -0.547 0.000 0.741 28 E HN 0.574 nan 8.360 nan 0.000 0.458 29 D N -1.075 119.155 120.400 -0.285 0.000 2.355 29 D HA 0.064 4.708 4.640 0.007 0.000 0.218 29 D C 0.888 177.094 176.300 -0.156 0.000 1.004 29 D CA 0.957 54.846 54.000 -0.185 0.000 0.880 29 D CB 0.467 41.186 40.800 -0.135 0.000 0.911 29 D HN 0.384 nan 8.370 nan 0.000 0.528 30 G N 1.257 109.941 108.800 -0.192 0.000 2.176 30 G HA2 -0.290 3.675 3.960 0.007 0.000 0.252 30 G HA3 -0.290 3.675 3.960 0.007 0.000 0.252 30 G C 0.006 174.872 174.900 -0.056 0.000 1.024 30 G CA 0.092 45.114 45.100 -0.130 0.000 0.755 30 G HN 0.357 nan 8.290 nan 0.000 0.507 31 E N -0.354 119.823 120.200 -0.039 0.000 2.263 31 E HA 0.750 5.105 4.350 0.007 0.000 0.264 31 E C 0.364 177.011 176.600 0.078 0.000 0.923 31 E CA -0.188 56.221 56.400 0.015 0.000 0.802 31 E CB 1.780 31.483 29.700 0.005 0.000 1.228 31 E HN 0.410 nan 8.360 nan 0.000 0.417 32 T N -2.286 112.341 114.554 0.122 0.000 2.887 32 T HA 0.762 5.116 4.350 0.007 0.000 0.292 32 T C -0.640 174.203 174.700 0.238 0.000 1.087 32 T CA -0.857 61.372 62.100 0.215 0.000 1.009 32 T CB 1.218 70.202 68.868 0.193 0.000 1.203 32 T HN 0.304 nan 8.240 nan 0.000 0.518 33 V N -2.402 117.725 119.914 0.355 0.000 2.971 33 V HA 0.976 5.100 4.120 0.007 0.000 0.309 33 V C 0.409 176.732 176.094 0.381 0.000 1.130 33 V CA -0.174 62.312 62.300 0.309 0.000 0.964 33 V CB 0.675 32.666 31.823 0.281 0.000 1.029 33 V HN 2.142 nan 8.190 nan 0.000 0.427 34 G N 1.915 110.867 108.800 0.253 0.000 2.746 34 G HA2 -0.036 3.928 3.960 0.007 0.000 0.685 34 G HA3 -0.036 3.928 3.960 0.007 0.000 0.685 34 G C 0.297 175.311 174.900 0.190 0.000 1.350 34 G CA -0.041 45.235 45.100 0.295 0.000 0.837 34 G HN 1.382 nan 8.290 nan 0.000 0.564 35 S N 0.128 115.925 115.700 0.162 0.000 2.481 35 S HA -0.034 4.441 4.470 0.007 0.000 0.231 35 S C 1.797 176.422 174.600 0.043 0.000 0.996 35 S CA 1.276 59.531 58.200 0.091 0.000 0.942 35 S CB -0.134 63.116 63.200 0.083 0.000 0.768 35 S HN 0.578 nan 8.310 nan 0.000 0.520 36 N N 1.199 119.907 118.700 0.013 0.000 2.270 36 N HA 0.184 4.928 4.740 0.007 0.000 0.198 36 N C -0.375 174.974 175.510 -0.268 0.000 1.117 36 N CA 0.032 52.983 53.050 -0.165 0.000 0.845 36 N CB 0.225 38.554 38.487 -0.264 0.000 0.980 36 N HN 0.001 nan 8.380 nan 0.000 0.486 37 S N 0.903 116.557 115.700 -0.077 0.000 3.527 37 S HA -0.217 4.257 4.470 0.007 0.000 0.409 37 S C -0.626 174.023 174.600 0.082 0.000 0.900 37 S CA 0.316 58.539 58.200 0.038 0.000 1.320 37 S CB -1.645 61.580 63.200 0.040 0.000 0.915 37 S HN 0.318 nan 8.310 nan 0.000 0.575 38 Y N 1.624 122.140 120.300 0.359 0.000 2.301 38 Y HA 0.472 5.026 4.550 0.006 0.000 0.325 38 Y C -1.527 174.720 175.900 0.580 0.000 1.203 38 Y CA -2.117 56.216 58.100 0.389 0.000 1.255 38 Y CB 0.510 39.061 38.460 0.151 0.000 1.232 38 Y HN 0.165 nan 8.280 nan 0.000 0.501 39 P HA 0.167 nan 4.420 nan 0.000 0.278 39 P C -1.197 176.342 177.300 0.399 0.000 1.238 39 P CA -0.017 63.455 63.100 0.620 0.000 0.794 39 P CB 1.221 33.238 31.700 0.528 0.000 0.955 40 H N -1.331 117.964 119.070 0.375 0.000 2.949 40 H HA 0.519 5.080 4.556 0.007 0.000 0.356 40 H C -0.355 175.162 175.328 0.316 0.000 1.212 40 H CA -1.221 54.996 56.048 0.282 0.000 1.136 40 H CB 0.661 30.495 29.762 0.121 0.000 1.869 40 H HN 0.108 nan 8.280 nan 0.000 0.556 41 K N 0.393 121.082 120.400 0.483 0.000 2.469 41 K HA 0.009 4.334 4.320 0.007 0.000 0.274 41 K C -1.128 175.618 176.600 0.243 0.000 0.983 41 K CA 0.044 56.437 56.287 0.176 0.000 0.974 41 K CB 0.321 32.849 32.500 0.046 0.000 0.913 41 K HN 0.619 nan 8.250 nan 0.000 0.493 42 Y N 3.067 123.317 120.300 -0.083 0.000 2.356 42 Y HA 0.163 4.715 4.550 0.005 0.000 0.334 42 Y C 0.520 176.366 175.900 -0.091 0.000 0.958 42 Y CA -0.639 57.428 58.100 -0.055 0.000 1.196 42 Y CB 0.541 38.926 38.460 -0.126 0.000 1.137 42 Y HN 0.555 nan 8.280 nan 0.000 0.485 43 N N 3.814 122.048 118.700 -0.777 0.000 2.494 43 N HA -0.136 4.609 4.740 0.007 0.000 0.182 43 N C 0.006 175.057 175.510 -0.766 0.000 1.076 43 N CA 0.765 53.357 53.050 -0.763 0.000 0.908 43 N CB -0.158 37.649 38.487 -1.133 0.000 0.967 43 N HN 0.768 nan 8.380 nan 0.000 0.449 44 N N 0.034 118.025 118.700 -1.181 0.000 2.738 44 N HA -0.213 4.531 4.740 0.007 0.000 0.249 44 N C -0.074 175.251 175.510 -0.308 0.000 1.047 44 N CA 0.148 52.855 53.050 -0.573 0.000 0.707 44 N CB -1.537 36.910 38.487 -0.067 0.000 0.937 44 N HN 0.203 nan 8.380 nan 0.000 0.545 45 Y N -0.078 120.082 120.300 -0.233 0.000 2.333 45 Y HA -0.056 4.499 4.550 0.009 0.000 0.290 45 Y C 2.047 177.858 175.900 -0.147 0.000 1.144 45 Y CA 1.264 59.286 58.100 -0.129 0.000 1.228 45 Y CB -0.106 38.316 38.460 -0.063 0.000 0.985 45 Y HN 0.313 nan 8.280 nan 0.000 0.542 46 E N -0.593 119.575 120.200 -0.053 0.000 2.204 46 E HA 0.049 4.404 4.350 0.007 0.000 0.194 46 E C 1.723 178.039 176.600 -0.474 0.000 0.989 46 E CA 0.945 57.162 56.400 -0.305 0.000 0.824 46 E CB -0.425 28.912 29.700 -0.605 0.000 0.756 46 E HN 0.394 nan 8.360 nan 0.000 0.477 47 G N 0.400 108.966 108.800 -0.391 0.000 2.256 47 G HA2 -0.273 3.691 3.960 0.007 0.000 0.272 47 G HA3 -0.273 3.691 3.960 0.007 0.000 0.272 47 G C -0.305 174.356 174.900 -0.398 0.000 1.076 47 G CA -0.212 44.706 45.100 -0.302 0.000 0.882 47 G HN 0.095 nan 8.290 nan 0.000 0.497 48 F N 0.154 119.890 119.950 -0.357 0.000 2.506 48 F HA 0.298 4.828 4.527 0.006 0.000 0.351 48 F C 1.120 176.551 175.800 -0.616 0.000 1.136 48 F CA -0.511 57.127 58.000 -0.603 0.000 1.298 48 F CB 0.597 38.903 39.000 -1.157 0.000 1.145 48 F HN 0.013 nan 8.300 nan 0.000 0.593 49 D N 2.889 123.176 120.400 -0.187 0.000 2.896 49 D HA 0.114 4.758 4.640 0.007 0.000 0.240 49 D C -0.403 175.885 176.300 -0.020 0.000 1.193 49 D CA -0.069 53.878 54.000 -0.087 0.000 0.983 49 D CB -0.650 40.146 40.800 -0.007 0.000 1.074 49 D HN 0.033 nan 8.370 nan 0.000 0.496 50 F N 0.352 120.342 119.950 0.066 0.000 2.563 50 F HA -0.004 4.527 4.527 0.006 0.000 0.363 50 F C 2.103 177.943 175.800 0.067 0.000 1.123 50 F CA -0.251 57.756 58.000 0.012 0.000 1.307 50 F CB 0.548 39.472 39.000 -0.126 0.000 1.115 50 F HN -0.017 nan 8.300 nan 0.000 0.592 51 S N 0.511 116.366 115.700 0.257 0.000 2.489 51 S HA 0.042 4.517 4.470 0.007 0.000 0.228 51 S C 0.469 175.165 174.600 0.159 0.000 0.995 51 S CA 0.362 58.660 58.200 0.164 0.000 0.934 51 S CB -0.240 63.026 63.200 0.111 0.000 0.771 51 S HN 0.437 nan 8.310 nan 0.000 0.522 52 V N -0.055 119.981 119.914 0.203 0.000 2.994 52 V HA 0.811 4.935 4.120 0.007 0.000 0.318 52 V C 0.047 176.300 176.094 0.265 0.000 1.085 52 V CA -1.138 61.269 62.300 0.179 0.000 0.998 52 V CB 1.664 33.565 31.823 0.129 0.000 1.063 52 V HN 0.185 nan 8.190 nan 0.000 0.447 53 S N 1.820 117.604 115.700 0.139 0.000 2.632 53 S HA 0.584 5.058 4.470 0.007 0.000 0.271 53 S C 0.342 174.800 174.600 -0.237 0.000 1.260 53 S CA 0.057 58.279 58.200 0.037 0.000 1.010 53 S CB 1.070 64.271 63.200 0.000 0.000 0.965 53 S HN 1.844 nan 8.310 nan 0.000 0.534 54 S N 1.335 116.709 115.700 -0.544 0.000 2.608 54 S HA 0.487 4.961 4.470 0.007 0.000 0.261 54 S C -2.626 171.714 174.600 -0.434 0.000 1.314 54 S CA -0.957 56.648 58.200 -0.993 0.000 0.992 54 S CB -0.985 61.762 63.200 -0.756 0.000 0.935 54 S HN 0.707 nan 8.310 nan 0.000 0.564 55 P HA 0.375 nan 4.420 nan 0.000 0.274 55 P C -1.264 175.585 177.300 -0.752 0.000 1.237 55 P CA -0.332 62.438 63.100 -0.550 0.000 0.793 55 P CB 0.076 31.566 31.700 -0.350 0.000 0.977 56 Y N 0.043 120.070 120.300 -0.455 0.000 2.487 56 Y HA 0.541 5.093 4.550 0.003 0.000 0.337 56 Y C -0.009 175.360 175.900 -0.885 0.000 1.076 56 Y CA -0.228 57.576 58.100 -0.493 0.000 1.115 56 Y CB 1.223 39.594 38.460 -0.150 0.000 1.235 56 Y HN 0.297 nan 8.280 nan 0.000 0.468 57 Y N -0.218 119.880 120.300 -0.337 0.000 2.536 57 Y HA 0.490 5.042 4.550 0.002 0.000 0.347 57 Y C -0.442 175.078 175.900 -0.633 0.000 1.000 57 Y CA -1.506 56.279 58.100 -0.525 0.000 1.051 57 Y CB 2.051 39.981 38.460 -0.884 0.000 1.259 57 Y HN 0.555 nan 8.280 nan 0.000 0.468 58 E N 1.837 121.906 120.200 -0.218 0.000 2.256 58 E HA 0.450 4.804 4.350 0.007 0.000 0.267 58 E C -1.699 174.931 176.600 0.051 0.000 0.892 58 E CA -0.951 55.318 56.400 -0.220 0.000 0.775 58 E CB 3.083 32.614 29.700 -0.280 0.000 1.207 58 E HN 0.695 nan 8.360 nan 0.000 0.420 59 W N 3.026 124.215 121.300 -0.185 0.000 3.274 59 W HA 0.339 5.005 4.660 0.009 0.000 0.327 59 W C -3.141 173.156 176.519 -0.369 0.000 1.172 59 W CA -2.320 54.929 57.345 -0.160 0.000 1.217 59 W CB 1.991 31.537 29.460 0.143 0.000 1.376 59 W HN 0.412 nan 8.180 nan 0.000 0.507 60 P HA 0.173 nan 4.420 nan 0.000 0.268 60 P C -0.591 176.279 177.300 -0.718 0.000 1.205 60 P CA 0.350 62.820 63.100 -1.050 0.000 0.771 60 P CB 1.159 31.985 31.700 -1.457 0.000 0.858 61 I N 3.416 123.721 120.570 -0.442 0.000 2.433 61 I HA 0.358 4.532 4.170 0.007 0.000 0.292 61 I C -1.195 174.793 176.117 -0.216 0.000 1.001 61 I CA -1.063 60.038 61.300 -0.331 0.000 1.119 61 I CB 0.850 38.547 38.000 -0.504 0.000 1.289 61 I HN 0.113 nan 8.210 nan 0.000 0.438 62 L N 6.238 127.431 121.223 -0.049 0.000 2.325 62 L HA 0.411 4.755 4.340 0.007 0.000 0.278 62 L C 1.306 178.322 176.870 0.243 0.000 1.023 62 L CA -0.533 54.355 54.840 0.079 0.000 0.811 62 L CB 1.992 44.091 42.059 0.067 0.000 1.249 62 L HN 0.716 nan 8.230 nan 0.000 0.431 63 S N -1.204 114.635 115.700 0.231 0.000 2.515 63 S HA -0.127 4.347 4.470 0.007 0.000 0.231 63 S C 1.673 176.332 174.600 0.097 0.000 0.987 63 S CA 0.698 58.998 58.200 0.167 0.000 0.936 63 S CB -0.258 62.962 63.200 0.034 0.000 0.766 63 S HN 0.794 nan 8.310 nan 0.000 0.528 64 S N 0.821 116.575 115.700 0.090 0.000 2.453 64 S HA 0.335 4.809 4.470 0.007 0.000 0.231 64 S C 1.819 176.461 174.600 0.070 0.000 1.005 64 S CA 0.744 58.981 58.200 0.062 0.000 0.949 64 S CB -0.841 62.391 63.200 0.053 0.000 0.774 64 S HN 1.421 nan 8.310 nan 0.000 0.510 65 G N 0.695 109.556 108.800 0.102 0.000 2.194 65 G HA2 -0.172 3.792 3.960 0.007 0.000 0.236 65 G HA3 -0.172 3.792 3.960 0.007 0.000 0.236 65 G C -0.401 174.549 174.900 0.082 0.000 0.987 65 G CA 0.062 45.221 45.100 0.099 0.000 0.635 65 G HN 0.541 nan 8.290 nan 0.000 0.520 66 D N 0.200 120.645 120.400 0.075 0.000 2.329 66 D HA 0.511 5.155 4.640 0.007 0.000 0.246 66 D C 0.788 177.143 176.300 0.093 0.000 1.111 66 D CA -0.254 53.788 54.000 0.069 0.000 0.941 66 D CB 1.754 42.585 40.800 0.053 0.000 1.169 66 D HN 0.119 nan 8.370 nan 0.000 0.441 67 V N 1.751 121.731 119.914 0.110 0.000 2.649 67 V HA -0.036 4.088 4.120 0.007 0.000 0.292 67 V C 0.012 176.215 176.094 0.181 0.000 1.055 67 V CA -0.543 61.871 62.300 0.190 0.000 1.023 67 V CB 0.543 32.495 31.823 0.216 0.000 0.992 67 V HN 0.394 nan 8.190 nan 0.000 0.480 68 Y N 4.122 124.450 120.300 0.046 0.000 2.717 68 Y HA 0.142 4.696 4.550 0.007 0.000 0.330 68 Y C 1.206 177.132 175.900 0.043 0.000 1.217 68 Y CA 0.755 58.776 58.100 -0.133 0.000 1.506 68 Y CB 0.875 38.943 38.460 -0.652 0.000 1.268 68 Y HN 0.705 nan 8.280 nan 0.000 0.561 69 S N 3.280 118.583 115.700 -0.662 0.000 3.009 69 S HA 0.613 5.087 4.470 0.007 0.000 0.254 69 S C 0.187 174.454 174.600 -0.556 0.000 1.004 69 S CA 0.001 57.962 58.200 -0.398 0.000 1.119 69 S CB -0.243 62.872 63.200 -0.141 0.000 1.075 69 S HN 1.587 nan 8.310 nan 0.000 0.618 70 G N -0.500 107.585 108.800 -1.191 0.000 2.381 70 G HA2 0.469 4.433 3.960 0.007 0.000 0.672 70 G HA3 0.469 4.433 3.960 0.007 0.000 0.672 70 G C 0.184 174.924 174.900 -0.268 0.000 1.324 70 G CA -0.144 44.635 45.100 -0.535 0.000 0.975 70 G HN 1.962 nan 8.290 nan 0.000 0.593 71 G N -1.066 107.748 108.800 0.023 0.000 2.681 71 G HA2 0.273 4.237 3.960 0.007 0.000 0.220 71 G HA3 0.273 4.237 3.960 0.007 0.000 0.220 71 G C 0.621 175.665 174.900 0.239 0.000 1.353 71 G CA 0.826 45.981 45.100 0.091 0.000 0.872 71 G HN 2.335 nan 8.290 nan 0.000 0.557 72 S N 1.334 117.138 115.700 0.175 0.000 2.525 72 S HA 0.444 4.918 4.470 0.007 0.000 0.285 72 S C -0.031 174.692 174.600 0.205 0.000 1.283 72 S CA 0.061 58.362 58.200 0.168 0.000 1.072 72 S CB 0.866 64.124 63.200 0.098 0.000 0.867 72 S HN 0.634 nan 8.310 nan 0.000 0.492 73 P HA 0.231 nan 4.420 nan 0.000 0.245 73 P C 0.936 178.148 177.300 -0.147 0.000 1.206 73 P CA 0.656 63.622 63.100 -0.223 0.000 0.781 73 P CB -0.558 30.852 31.700 -0.483 0.000 0.994 74 G N 0.659 109.451 108.800 -0.013 0.000 2.645 74 G HA2 -0.142 3.822 3.960 0.007 0.000 0.239 74 G HA3 -0.142 3.822 3.960 0.007 0.000 0.239 74 G C 0.803 175.732 174.900 0.048 0.000 1.331 74 G CA -0.063 45.048 45.100 0.018 0.000 0.890 74 G HN 0.358 nan 8.290 nan 0.000 0.572 75 A N -0.901 121.967 122.820 0.079 0.000 2.220 75 A HA 0.453 4.777 4.320 0.007 0.000 0.211 75 A C 0.647 178.287 177.584 0.093 0.000 1.176 75 A CA 1.494 53.624 52.037 0.155 0.000 0.834 75 A CB 0.117 19.207 19.000 0.149 0.000 0.868 75 A HN 0.625 nan 8.150 nan 0.000 0.488 76 D N 0.589 120.996 120.400 0.011 0.000 2.181 76 D HA 0.564 5.208 4.640 0.007 0.000 0.248 76 D C -0.128 176.045 176.300 -0.210 0.000 1.020 76 D CA -0.114 53.853 54.000 -0.055 0.000 0.891 76 D CB 1.114 41.915 40.800 0.001 0.000 1.187 76 D HN 0.069 nan 8.370 nan 0.000 0.443 77 R N 0.216 120.551 120.500 -0.274 0.000 2.771 77 R HA 0.560 4.904 4.340 0.007 0.000 0.274 77 R C -0.762 175.302 176.300 -0.395 0.000 0.987 77 R CA -1.018 54.858 56.100 -0.373 0.000 0.908 77 R CB 1.721 31.754 30.300 -0.445 0.000 1.213 77 R HN 0.330 nan 8.270 nan 0.000 0.468 78 V N -1.225 118.508 119.914 -0.303 0.000 2.483 78 V HA 0.671 4.796 4.120 0.007 0.000 0.295 78 V C -0.066 175.884 176.094 -0.241 0.000 1.035 78 V CA -0.831 61.309 62.300 -0.266 0.000 0.896 78 V CB 1.900 33.645 31.823 -0.129 0.000 0.986 78 V HN 0.354 nan 8.190 nan 0.000 0.447 79 V N 6.391 126.074 119.914 -0.384 0.000 2.384 79 V HA 0.666 4.791 4.120 0.007 0.000 0.287 79 V C -0.249 175.659 176.094 -0.310 0.000 1.020 79 V CA -0.239 61.764 62.300 -0.495 0.000 0.850 79 V CB 0.837 32.159 31.823 -0.835 0.000 0.987 79 V HN 0.960 nan 8.190 nan 0.000 0.436 80 F N 3.255 123.120 119.950 -0.141 0.000 2.611 80 F HA 0.864 5.392 4.527 0.001 0.000 0.324 80 F C -0.232 175.622 175.800 0.090 0.000 1.061 80 F CA -1.106 56.853 58.000 -0.069 0.000 0.954 80 F CB 1.366 40.329 39.000 -0.061 0.000 1.301 80 F HN 0.472 nan 8.300 nan 0.000 0.482 81 N N -0.229 118.654 118.700 0.305 0.000 2.813 81 N HA 0.249 4.993 4.740 0.007 0.000 0.320 81 N C 0.414 176.157 175.510 0.388 0.000 1.315 81 N CA -0.429 52.764 53.050 0.238 0.000 0.871 81 N CB 0.386 38.950 38.487 0.128 0.000 1.241 81 N HN 0.776 nan 8.380 nan 0.000 0.602 82 E N -0.832 119.551 120.200 0.304 0.000 2.204 82 E HA -0.040 4.314 4.350 0.007 0.000 0.195 82 E C 0.277 177.069 176.600 0.321 0.000 0.990 82 E CA 1.216 57.840 56.400 0.373 0.000 0.821 82 E CB -0.210 29.653 29.700 0.273 0.000 0.750 82 E HN 0.504 nan 8.360 nan 0.000 0.477 83 N N 0.774 119.563 118.700 0.148 0.000 2.322 83 N HA -0.034 4.710 4.740 0.007 0.000 0.194 83 N C -0.204 175.197 175.510 -0.181 0.000 1.126 83 N CA 0.379 53.446 53.050 0.029 0.000 0.845 83 N CB 0.116 38.612 38.487 0.014 0.000 0.976 83 N HN 0.119 nan 8.380 nan 0.000 0.475 84 N N 1.192 119.707 118.700 -0.308 0.000 2.758 84 N HA -0.203 4.541 4.740 0.007 0.000 0.248 84 N C -1.213 174.133 175.510 -0.274 0.000 1.076 84 N CA 0.549 53.215 53.050 -0.640 0.000 0.696 84 N CB -1.301 36.348 38.487 -1.397 0.000 0.979 84 N HN 0.417 nan 8.380 nan 0.000 0.550 85 Q N 0.114 119.865 119.800 -0.081 0.000 2.256 85 Q HA 0.441 4.785 4.340 0.007 0.000 0.257 85 Q C -0.153 175.837 176.000 -0.016 0.000 0.936 85 Q CA -1.064 54.710 55.803 -0.049 0.000 0.903 85 Q CB 1.696 30.427 28.738 -0.011 0.000 1.263 85 Q HN 0.338 nan 8.270 nan 0.000 0.440 86 L N 1.860 123.051 121.223 -0.053 0.000 2.410 86 L HA 0.196 4.540 4.340 0.007 0.000 0.273 86 L C 0.377 177.160 176.870 -0.145 0.000 1.144 86 L CA 0.711 55.500 54.840 -0.085 0.000 0.863 86 L CB 0.693 42.693 42.059 -0.097 0.000 1.140 86 L HN 0.859 nan 8.230 nan 0.000 0.463 87 A N 3.675 126.309 122.820 -0.309 0.000 1.924 87 A HA 0.665 4.989 4.320 0.007 0.000 0.211 87 A C 0.921 178.131 177.584 -0.622 0.000 1.198 87 A CA 0.855 52.550 52.037 -0.570 0.000 0.657 87 A CB -0.434 17.878 19.000 -1.147 0.000 0.852 87 A HN 0.982 nan 8.150 nan 0.000 0.454 88 G N -2.531 105.894 108.800 -0.626 0.000 2.342 88 G HA2 0.457 4.421 3.960 0.007 0.000 0.297 88 G HA3 0.457 4.421 3.960 0.007 0.000 0.297 88 G C -1.921 172.699 174.900 -0.467 0.000 1.313 88 G CA 0.028 44.889 45.100 -0.399 0.000 0.830 88 G HN 0.538 nan 8.290 nan 0.000 0.506 89 V N 1.237 120.905 119.914 -0.410 0.000 2.483 89 V HA 0.674 4.798 4.120 0.007 0.000 0.297 89 V C 0.194 176.089 176.094 -0.332 0.000 1.027 89 V CA -0.522 61.502 62.300 -0.460 0.000 0.855 89 V CB 0.933 32.360 31.823 -0.659 0.000 0.995 89 V HN 0.915 nan 8.190 nan 0.000 0.424 90 I N 1.440 121.786 120.570 -0.373 0.000 3.108 90 I HA 0.963 5.137 4.170 0.007 0.000 0.312 90 I C -0.531 175.518 176.117 -0.113 0.000 1.095 90 I CA -0.543 60.579 61.300 -0.297 0.000 1.000 90 I CB 2.718 40.400 38.000 -0.529 0.000 1.229 90 I HN 0.543 nan 8.210 nan 0.000 0.454 91 T N -0.268 114.361 114.554 0.124 0.000 2.932 91 T HA 0.379 4.733 4.350 0.007 0.000 0.318 91 T C 0.116 174.964 174.700 0.245 0.000 1.265 91 T CA -0.388 61.825 62.100 0.188 0.000 1.036 91 T CB 1.139 70.079 68.868 0.120 0.000 1.209 91 T HN 0.728 nan 8.240 nan 0.000 0.484 92 H N 1.723 120.889 119.070 0.160 0.000 2.529 92 H HA 0.132 4.693 4.556 0.008 0.000 0.277 92 H C 0.849 176.186 175.328 0.016 0.000 0.999 92 H CA 0.629 56.646 56.048 -0.052 0.000 1.256 92 H CB 0.044 29.720 29.762 -0.144 0.000 1.402 92 H HN 0.460 nan 8.280 nan 0.000 0.566 93 T N 0.299 114.951 114.554 0.164 0.000 2.867 93 T HA 0.257 4.611 4.350 0.007 0.000 0.297 93 T C 1.195 175.953 174.700 0.097 0.000 0.989 93 T CA 0.858 63.024 62.100 0.110 0.000 1.159 93 T CB 0.522 69.446 68.868 0.093 0.000 0.928 93 T HN 0.615 nan 8.240 nan 0.000 0.538 94 G N 1.880 110.724 108.800 0.074 0.000 2.143 94 G HA2 0.005 3.969 3.960 0.007 0.000 0.249 94 G HA3 0.005 3.969 3.960 0.007 0.000 0.249 94 G C 0.087 175.033 174.900 0.077 0.000 0.981 94 G CA -0.090 45.050 45.100 0.067 0.000 0.665 94 G HN 1.172 nan 8.290 nan 0.000 0.528 95 A N -0.277 122.593 122.820 0.083 0.000 2.401 95 A HA 0.923 5.247 4.320 0.007 0.000 0.310 95 A C 0.391 178.004 177.584 0.049 0.000 1.075 95 A CA 0.611 52.700 52.037 0.086 0.000 0.746 95 A CB 1.342 20.420 19.000 0.130 0.000 1.277 95 A HN 1.885 nan 8.150 nan 0.000 0.425 96 S N 1.421 117.143 115.700 0.036 0.000 2.580 96 S HA 0.587 5.061 4.470 0.007 0.000 0.274 96 S C 1.038 175.630 174.600 -0.013 0.000 1.329 96 S CA 0.435 58.640 58.200 0.009 0.000 1.036 96 S CB 0.593 63.798 63.200 0.007 0.000 0.919 96 S HN 2.690 nan 8.310 nan 0.000 0.515 97 G N 2.978 111.755 108.800 -0.038 0.000 2.651 97 G HA2 -0.384 3.580 3.960 0.007 0.000 0.315 97 G HA3 -0.384 3.580 3.960 0.007 0.000 0.315 97 G C 0.378 175.194 174.900 -0.141 0.000 1.258 97 G CA 0.761 45.818 45.100 -0.072 0.000 1.002 97 G HN 0.949 nan 8.290 nan 0.000 0.551 98 N N 1.832 120.447 118.700 -0.141 0.000 2.279 98 N HA 0.183 4.927 4.740 0.007 0.000 0.226 98 N C 0.500 175.960 175.510 -0.083 0.000 1.126 98 N CA 0.058 52.958 53.050 -0.251 0.000 0.846 98 N CB -0.139 38.242 38.487 -0.177 0.000 1.050 98 N HN 0.446 nan 8.380 nan 0.000 0.502 99 N N -0.290 118.405 118.700 -0.008 0.000 2.327 99 N HA 0.173 4.918 4.740 0.007 0.000 0.257 99 N C -0.668 174.848 175.510 0.010 0.000 1.281 99 N CA 0.457 53.548 53.050 0.069 0.000 0.942 99 N CB 0.436 38.981 38.487 0.097 0.000 1.199 99 N HN -0.033 nan 8.380 nan 0.000 0.532 100 F N -0.840 119.282 119.950 0.287 0.000 2.593 100 F HA 0.511 5.044 4.527 0.010 0.000 0.320 100 F C 0.260 176.260 175.800 0.333 0.000 1.060 100 F CA -0.857 57.297 58.000 0.256 0.000 0.940 100 F CB 1.492 40.670 39.000 0.296 0.000 1.268 100 F HN 0.136 nan 8.300 nan 0.000 0.475 101 V N -1.883 118.323 119.914 0.487 0.000 3.102 101 V HA 0.624 4.748 4.120 0.007 0.000 0.312 101 V C -0.747 175.436 176.094 0.149 0.000 1.135 101 V CA -1.111 61.429 62.300 0.401 0.000 1.022 101 V CB 1.794 33.760 31.823 0.238 0.000 1.056 101 V HN 0.740 nan 8.190 nan 0.000 0.436 102 E N 0.420 120.604 120.200 -0.027 0.000 2.366 102 E HA 0.361 4.715 4.350 0.007 0.000 0.266 102 E C -0.726 175.852 176.600 -0.038 0.000 1.051 102 E CA -0.452 55.816 56.400 -0.220 0.000 0.884 102 E CB 1.366 30.896 29.700 -0.284 0.000 1.006 102 E HN 0.826 nan 8.360 nan 0.000 0.417 103 c N 2.542 121.131 118.600 -0.019 0.000 2.605 103 c HA 0.235 4.809 4.570 0.007 0.000 0.404 103 c C 1.108 175.263 174.090 0.108 0.000 1.284 103 c CA -0.510 55.869 56.329 0.083 0.000 2.199 103 c CB -0.253 42.339 42.510 0.136 0.000 2.647 103 c HN 0.737 nan 8.230 nan 0.000 0.604 104 T N 0.000 114.607 114.554 0.088 0.000 3.816 104 T HA 0.000 4.354 4.350 0.007 0.000 0.228 104 T CA 0.000 62.125 62.100 0.042 0.000 1.349 104 T CB 0.000 68.884 68.868 0.027 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658