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 2gsp_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 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.022 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 1.405 119.986 118.600 -0.031 0.000 2.452 2 c HA 0.429 5.001 4.570 0.002 0.000 0.379 2 c C 1.288 175.343 174.090 -0.057 0.000 1.275 2 c CA -0.262 56.054 56.329 -0.023 0.000 2.056 2 c CB 0.192 42.691 42.510 -0.018 0.000 2.506 2 c HN 0.871 nan 8.230 nan 0.000 0.560 3 D N -0.007 120.358 120.400 -0.058 0.000 2.194 3 D HA 0.014 4.656 4.640 0.002 0.000 0.204 3 D C -0.367 175.618 176.300 -0.525 0.000 0.964 3 D CA 1.586 55.433 54.000 -0.254 0.000 0.846 3 D CB 0.210 40.897 40.800 -0.188 0.000 0.962 3 D HN 0.677 nan 8.370 nan 0.000 0.490 4 Y N -0.597 119.739 120.300 0.061 0.000 2.433 4 Y HA 0.296 4.847 4.550 0.002 0.000 0.337 4 Y C -0.341 175.612 175.900 0.088 0.000 1.026 4 Y CA -0.775 57.371 58.100 0.077 0.000 1.037 4 Y CB 2.243 40.768 38.460 0.108 0.000 1.245 4 Y HN -0.427 nan 8.280 nan 0.000 0.443 5 T N 2.800 117.459 114.554 0.176 0.000 2.809 5 T HA 0.351 4.702 4.350 0.002 0.000 0.296 5 T C -0.924 173.844 174.700 0.113 0.000 1.015 5 T CA -0.438 61.718 62.100 0.093 0.000 0.954 5 T CB 0.060 68.947 68.868 0.031 0.000 0.950 5 T HN 0.654 nan 8.240 nan 0.000 0.450 6 c N 4.208 122.879 118.600 0.119 0.000 2.242 6 c HA 0.756 5.327 4.570 0.002 0.000 0.317 6 c C 1.673 175.806 174.090 0.071 0.000 1.087 6 c CA -0.169 56.236 56.329 0.126 0.000 1.535 6 c CB -1.098 41.544 42.510 0.220 0.000 1.893 6 c HN 1.281 nan 8.230 nan 0.000 0.426 7 G N 3.863 112.696 108.800 0.056 0.000 2.574 7 G HA2 -0.343 3.619 3.960 0.002 0.000 0.301 7 G HA3 -0.343 3.619 3.960 0.002 0.000 0.301 7 G C 1.216 176.122 174.900 0.010 0.000 1.166 7 G CA 0.940 46.062 45.100 0.037 0.000 0.971 7 G HN 1.216 nan 8.290 nan 0.000 0.542 8 S N 0.685 116.382 115.700 -0.005 0.000 2.535 8 S HA 0.246 4.717 4.470 0.002 0.000 0.214 8 S C 0.661 175.216 174.600 -0.076 0.000 0.980 8 S CA 0.760 58.942 58.200 -0.030 0.000 0.907 8 S CB 0.089 63.276 63.200 -0.022 0.000 0.790 8 S HN 0.623 nan 8.310 nan 0.000 0.510 9 N N 1.807 120.446 118.700 -0.102 0.000 2.497 9 N HA 0.251 4.993 4.740 0.002 0.000 0.271 9 N C -1.110 174.161 175.510 -0.398 0.000 1.142 9 N CA -0.198 52.691 53.050 -0.269 0.000 0.965 9 N CB 1.174 39.501 38.487 -0.266 0.000 1.077 9 N HN 0.331 nan 8.380 nan 0.000 0.462 10 c N 4.753 123.064 118.600 -0.481 0.000 2.281 10 c HA 0.558 5.130 4.570 0.002 0.000 0.325 10 c C -1.130 172.676 174.090 -0.473 0.000 1.282 10 c CA -0.567 55.553 56.329 -0.348 0.000 1.640 10 c CB -1.592 40.814 42.510 -0.172 0.000 2.288 10 c HN 0.574 nan 8.230 nan 0.000 0.507 11 Y N 3.599 123.942 120.300 0.071 0.000 2.446 11 Y HA 0.572 5.124 4.550 0.003 0.000 0.345 11 Y C 0.711 176.684 175.900 0.122 0.000 0.984 11 Y CA -0.471 57.684 58.100 0.091 0.000 1.058 11 Y CB 1.820 40.341 38.460 0.101 0.000 1.220 11 Y HN 0.738 nan 8.280 nan 0.000 0.455 12 S N -0.521 115.336 115.700 0.263 0.000 2.730 12 S HA 0.295 4.766 4.470 0.002 0.000 0.284 12 S C 1.071 175.801 174.600 0.216 0.000 1.153 12 S CA -0.084 58.221 58.200 0.175 0.000 0.995 12 S CB 1.289 64.551 63.200 0.103 0.000 1.058 12 S HN 0.733 nan 8.310 nan 0.000 0.552 13 S N 0.888 116.686 115.700 0.163 0.000 2.399 13 S HA -0.160 4.312 4.470 0.002 0.000 0.231 13 S C 1.936 176.594 174.600 0.097 0.000 1.022 13 S CA 1.272 59.572 58.200 0.168 0.000 0.983 13 S CB -1.351 61.912 63.200 0.106 0.000 0.803 13 S HN 1.038 nan 8.310 nan 0.000 0.480 14 S N 1.973 117.718 115.700 0.074 0.000 2.406 14 S HA -0.101 4.371 4.470 0.002 0.000 0.228 14 S C 1.441 176.070 174.600 0.049 0.000 1.020 14 S CA 0.941 59.169 58.200 0.047 0.000 0.965 14 S CB -0.610 62.614 63.200 0.039 0.000 0.798 14 S HN 0.431 nan 8.310 nan 0.000 0.488 15 D N 1.774 122.223 120.400 0.082 0.000 2.097 15 D HA -0.042 4.600 4.640 0.002 0.000 0.195 15 D C 2.158 178.461 176.300 0.005 0.000 0.989 15 D CA 1.130 55.180 54.000 0.084 0.000 0.827 15 D CB -0.488 40.429 40.800 0.196 0.000 0.966 15 D HN 0.332 nan 8.370 nan 0.000 0.456 16 V N 0.896 120.799 119.914 -0.019 0.000 2.358 16 V HA -0.196 3.925 4.120 0.002 0.000 0.246 16 V C 2.529 178.577 176.094 -0.077 0.000 1.047 16 V CA 1.579 63.810 62.300 -0.114 0.000 1.035 16 V CB -0.501 31.216 31.823 -0.176 0.000 0.658 16 V HN 0.124 nan 8.190 nan 0.000 0.452 17 S N -0.264 115.412 115.700 -0.041 0.000 2.368 17 S HA -0.203 4.269 4.470 0.002 0.000 0.225 17 S C 2.086 176.651 174.600 -0.057 0.000 1.030 17 S CA 1.970 60.137 58.200 -0.056 0.000 0.999 17 S CB -0.410 62.769 63.200 -0.035 0.000 0.844 17 S HN 0.688 nan 8.310 nan 0.000 0.459 18 T N 2.317 116.857 114.554 -0.023 0.000 2.737 18 T HA -0.018 4.334 4.350 0.002 0.000 0.265 18 T C 2.172 176.880 174.700 0.013 0.000 1.038 18 T CA 1.236 63.332 62.100 -0.006 0.000 1.144 18 T CB -0.500 68.380 68.868 0.022 0.000 0.866 18 T HN 0.460 nan 8.240 nan 0.000 0.434 19 A N 1.185 124.034 122.820 0.047 0.000 1.877 19 A HA -0.168 4.154 4.320 0.002 0.000 0.216 19 A C 2.285 179.924 177.584 0.091 0.000 1.186 19 A CA 1.896 54.045 52.037 0.187 0.000 0.620 19 A CB -0.799 18.287 19.000 0.144 0.000 0.822 19 A HN 0.560 nan 8.150 nan 0.000 0.443 20 Q N -0.524 119.248 119.800 -0.047 0.000 2.096 20 Q HA -0.162 4.179 4.340 0.002 0.000 0.204 20 Q C 2.196 177.948 176.000 -0.413 0.000 0.982 20 Q CA 1.725 57.390 55.803 -0.230 0.000 0.850 20 Q CB -0.364 28.255 28.738 -0.199 0.000 0.901 20 Q HN 0.604 nan 8.270 nan 0.000 0.422 21 A N 0.709 123.372 122.820 -0.261 0.000 1.908 21 A HA -0.160 4.162 4.320 0.002 0.000 0.218 21 A C 2.266 179.684 177.584 -0.276 0.000 1.181 21 A CA 1.809 53.707 52.037 -0.232 0.000 0.627 21 A CB -0.986 17.932 19.000 -0.136 0.000 0.818 21 A HN 0.574 nan 8.150 nan 0.000 0.445 22 A N -0.579 122.067 122.820 -0.289 0.000 1.873 22 A HA 0.149 4.470 4.320 0.002 0.000 0.215 22 A C 2.432 179.543 177.584 -0.788 0.000 1.186 22 A CA 1.902 53.726 52.037 -0.356 0.000 0.616 22 A CB -1.391 17.544 19.000 -0.108 0.000 0.823 22 A HN 0.733 nan 8.150 nan 0.000 0.442 23 G N -1.964 106.046 108.800 -1.317 0.000 2.418 23 G HA2 -0.257 3.704 3.960 0.002 0.000 0.217 23 G HA3 -0.257 3.704 3.960 0.002 0.000 0.217 23 G C 1.564 176.029 174.900 -0.725 0.000 1.158 23 G CA 1.250 45.433 45.100 -1.528 0.000 0.771 23 G HN 0.537 nan 8.290 nan 0.000 0.545 24 Y N 1.186 120.897 120.300 -0.981 0.000 2.242 24 Y HA 0.003 4.554 4.550 0.001 0.000 0.291 24 Y C 2.746 178.449 175.900 -0.327 0.000 1.137 24 Y CA 1.710 59.383 58.100 -0.713 0.000 1.181 24 Y CB 0.005 38.022 38.460 -0.738 0.000 0.989 24 Y HN -0.003 nan 8.280 nan 0.000 0.527 25 K N 0.777 120.992 120.400 -0.309 0.000 2.032 25 K HA -0.173 4.148 4.320 0.002 0.000 0.209 25 K C 2.136 178.571 176.600 -0.275 0.000 1.048 25 K CA 1.777 57.908 56.287 -0.259 0.000 0.927 25 K CB -0.872 31.514 32.500 -0.190 0.000 0.712 25 K HN 0.450 nan 8.250 nan 0.000 0.441 26 L N -0.186 120.871 121.223 -0.277 0.000 2.046 26 L HA -0.226 4.116 4.340 0.002 0.000 0.208 26 L C 2.655 179.425 176.870 -0.167 0.000 1.077 26 L CA 1.709 56.436 54.840 -0.188 0.000 0.747 26 L CB -0.541 41.414 42.059 -0.173 0.000 0.896 26 L HN 0.360 nan 8.230 nan 0.000 0.432 27 H N 0.238 119.133 119.070 -0.292 0.000 2.353 27 H HA -0.172 4.385 4.556 0.002 0.000 0.300 27 H C 2.131 177.239 175.328 -0.368 0.000 1.090 27 H CA 1.885 57.743 56.048 -0.317 0.000 1.327 27 H CB 0.113 29.652 29.762 -0.371 0.000 1.383 27 H HN 0.281 nan 8.280 nan 0.000 0.508 28 E N -0.298 119.543 120.200 -0.598 0.000 2.077 28 E HA -0.154 4.197 4.350 0.002 0.000 0.193 28 E C 1.295 177.682 176.600 -0.356 0.000 0.989 28 E CA 1.272 57.350 56.400 -0.536 0.000 0.800 28 E CB 0.015 29.443 29.700 -0.455 0.000 0.746 28 E HN 0.634 nan 8.360 nan 0.000 0.452 29 D N -0.729 119.509 120.400 -0.271 0.000 2.363 29 D HA 0.012 4.654 4.640 0.002 0.000 0.220 29 D C 0.973 177.180 176.300 -0.155 0.000 0.994 29 D CA 0.868 54.762 54.000 -0.177 0.000 0.890 29 D CB 0.247 40.970 40.800 -0.129 0.000 0.906 29 D HN 0.301 nan 8.370 nan 0.000 0.530 30 G N 1.193 109.874 108.800 -0.199 0.000 2.221 30 G HA2 -0.295 3.666 3.960 0.002 0.000 0.265 30 G HA3 -0.295 3.666 3.960 0.002 0.000 0.265 30 G C -0.057 174.808 174.900 -0.058 0.000 1.041 30 G CA 0.144 45.161 45.100 -0.138 0.000 0.807 30 G HN 0.361 nan 8.290 nan 0.000 0.502 31 E N -0.541 119.634 120.200 -0.042 0.000 2.263 31 E HA 0.761 5.112 4.350 0.002 0.000 0.264 31 E C 0.271 176.916 176.600 0.074 0.000 0.923 31 E CA -0.267 56.140 56.400 0.013 0.000 0.802 31 E CB 1.834 31.535 29.700 0.001 0.000 1.228 31 E HN 0.425 nan 8.360 nan 0.000 0.417 32 T N -2.335 112.290 114.554 0.120 0.000 2.883 32 T HA 0.710 5.061 4.350 0.002 0.000 0.296 32 T C -0.632 174.209 174.700 0.234 0.000 1.117 32 T CA -0.884 61.342 62.100 0.211 0.000 1.006 32 T CB 1.282 70.272 68.868 0.202 0.000 1.191 32 T HN 0.347 nan 8.240 nan 0.000 0.508 33 V N -2.190 117.939 119.914 0.358 0.000 2.925 33 V HA 0.986 5.108 4.120 0.002 0.000 0.311 33 V C 0.336 176.667 176.094 0.396 0.000 1.104 33 V CA 0.005 62.494 62.300 0.315 0.000 0.954 33 V CB 0.671 32.681 31.823 0.312 0.000 1.022 33 V HN 2.232 nan 8.190 nan 0.000 0.427 34 G N 2.440 111.394 108.800 0.257 0.000 2.730 34 G HA2 -0.065 3.897 3.960 0.002 0.000 0.686 34 G HA3 -0.065 3.897 3.960 0.002 0.000 0.686 34 G C 0.314 175.357 174.900 0.238 0.000 1.343 34 G CA -0.045 45.240 45.100 0.309 0.000 0.826 34 G HN 1.477 nan 8.290 nan 0.000 0.582 35 S N -0.203 115.621 115.700 0.206 0.000 2.447 35 S HA -0.048 4.423 4.470 0.002 0.000 0.233 35 S C 1.728 176.391 174.600 0.104 0.000 1.006 35 S CA 1.521 59.801 58.200 0.134 0.000 0.957 35 S CB -0.184 63.083 63.200 0.113 0.000 0.773 35 S HN 0.590 nan 8.310 nan 0.000 0.507 36 N N 0.707 119.479 118.700 0.119 0.000 2.235 36 N HA 0.176 4.918 4.740 0.002 0.000 0.209 36 N C -0.345 175.069 175.510 -0.160 0.000 1.122 36 N CA -0.114 52.911 53.050 -0.042 0.000 0.845 36 N CB 0.400 38.861 38.487 -0.043 0.000 1.004 36 N HN 0.057 nan 8.380 nan 0.000 0.499 37 S N 0.839 116.554 115.700 0.025 0.000 3.477 37 S HA -0.228 4.244 4.470 0.002 0.000 0.426 37 S C -0.837 173.872 174.600 0.180 0.000 0.874 37 S CA 0.142 58.414 58.200 0.121 0.000 1.341 37 S CB -1.200 62.054 63.200 0.089 0.000 0.917 37 S HN 0.316 nan 8.310 nan 0.000 0.607 38 Y N 3.233 123.769 120.300 0.393 0.000 2.361 38 Y HA 0.566 5.117 4.550 0.002 0.000 0.332 38 Y C -1.500 174.741 175.900 0.568 0.000 1.101 38 Y CA -2.019 56.315 58.100 0.390 0.000 1.137 38 Y CB 1.077 39.671 38.460 0.223 0.000 1.207 38 Y HN 0.258 nan 8.280 nan 0.000 0.463 39 P HA 0.184 nan 4.420 nan 0.000 0.279 39 P C -1.151 176.374 177.300 0.377 0.000 1.252 39 P CA 0.011 63.454 63.100 0.570 0.000 0.811 39 P CB 1.549 33.559 31.700 0.516 0.000 1.035 40 H N -1.110 118.175 119.070 0.359 0.000 2.990 40 H HA 0.402 4.959 4.556 0.002 0.000 0.343 40 H C -0.676 174.805 175.328 0.255 0.000 1.270 40 H CA -1.239 54.975 56.048 0.277 0.000 1.118 40 H CB 1.103 30.932 29.762 0.112 0.000 1.861 40 H HN 0.293 nan 8.280 nan 0.000 0.544 41 K N 1.011 121.641 120.400 0.382 0.000 2.511 41 K HA -0.060 4.261 4.320 0.002 0.000 0.280 41 K C -1.429 175.260 176.600 0.148 0.000 1.008 41 K CA 0.063 56.380 56.287 0.049 0.000 1.050 41 K CB 0.183 32.660 32.500 -0.037 0.000 0.889 41 K HN 0.511 nan 8.250 nan 0.000 0.484 42 Y N 4.467 124.699 120.300 -0.114 0.000 2.356 42 Y HA 0.229 4.780 4.550 0.002 0.000 0.334 42 Y C -0.066 175.778 175.900 -0.093 0.000 0.958 42 Y CA -0.571 57.493 58.100 -0.061 0.000 1.196 42 Y CB 0.901 39.309 38.460 -0.087 0.000 1.137 42 Y HN 0.744 nan 8.280 nan 0.000 0.485 43 N N 3.398 121.653 118.700 -0.741 0.000 2.457 43 N HA -0.111 4.630 4.740 0.002 0.000 0.180 43 N C -0.046 175.007 175.510 -0.762 0.000 1.050 43 N CA 0.708 53.300 53.050 -0.763 0.000 0.906 43 N CB -0.074 37.749 38.487 -1.107 0.000 0.968 43 N HN 0.670 nan 8.380 nan 0.000 0.445 44 N N -0.786 117.200 118.700 -1.190 0.000 2.756 44 N HA -0.214 4.527 4.740 0.002 0.000 0.248 44 N C -0.474 174.825 175.510 -0.350 0.000 1.062 44 N CA 0.192 52.864 53.050 -0.631 0.000 0.696 44 N CB -1.536 36.896 38.487 -0.091 0.000 0.946 44 N HN 0.292 nan 8.380 nan 0.000 0.548 45 Y N 0.004 120.139 120.300 -0.274 0.000 2.333 45 Y HA -0.075 4.476 4.550 0.002 0.000 0.290 45 Y C 2.047 177.829 175.900 -0.195 0.000 1.144 45 Y CA 1.376 59.376 58.100 -0.166 0.000 1.228 45 Y CB -0.149 38.253 38.460 -0.097 0.000 0.985 45 Y HN 0.316 nan 8.280 nan 0.000 0.542 46 E N -0.589 119.530 120.200 -0.135 0.000 2.204 46 E HA 0.019 4.370 4.350 0.002 0.000 0.195 46 E C 1.794 178.081 176.600 -0.520 0.000 0.990 46 E CA 0.989 57.149 56.400 -0.401 0.000 0.821 46 E CB -0.469 28.728 29.700 -0.839 0.000 0.750 46 E HN 0.414 nan 8.360 nan 0.000 0.477 47 G N 0.260 108.802 108.800 -0.430 0.000 2.225 47 G HA2 -0.275 3.687 3.960 0.002 0.000 0.264 47 G HA3 -0.275 3.687 3.960 0.002 0.000 0.264 47 G C -0.312 174.370 174.900 -0.363 0.000 1.060 47 G CA -0.189 44.726 45.100 -0.309 0.000 0.833 47 G HN 0.104 nan 8.290 nan 0.000 0.498 48 F N 0.230 119.961 119.950 -0.365 0.000 2.506 48 F HA 0.351 4.879 4.527 0.002 0.000 0.351 48 F C 1.056 176.482 175.800 -0.623 0.000 1.136 48 F CA -0.828 56.823 58.000 -0.581 0.000 1.298 48 F CB 0.671 39.035 39.000 -1.059 0.000 1.145 48 F HN 0.040 nan 8.300 nan 0.000 0.593 49 D N 3.021 123.324 120.400 -0.162 0.000 2.563 49 D HA 0.134 4.776 4.640 0.002 0.000 0.222 49 D C -0.674 175.632 176.300 0.010 0.000 1.145 49 D CA -0.199 53.758 54.000 -0.073 0.000 1.001 49 D CB -0.603 40.200 40.800 0.004 0.000 1.049 49 D HN 0.015 nan 8.370 nan 0.000 0.515 50 F N 0.552 120.540 119.950 0.063 0.000 2.471 50 F HA 0.071 4.600 4.527 0.002 0.000 0.353 50 F C 2.094 177.934 175.800 0.066 0.000 1.113 50 F CA -0.524 57.482 58.000 0.011 0.000 1.262 50 F CB 0.852 39.779 39.000 -0.122 0.000 1.146 50 F HN 0.086 nan 8.300 nan 0.000 0.578 51 S N 0.452 116.308 115.700 0.260 0.000 2.522 51 S HA 0.066 4.537 4.470 0.002 0.000 0.227 51 S C 0.423 175.116 174.600 0.156 0.000 0.986 51 S CA 0.233 58.531 58.200 0.164 0.000 0.929 51 S CB -0.240 63.026 63.200 0.110 0.000 0.769 51 S HN 0.431 nan 8.310 nan 0.000 0.529 52 V N -1.123 118.909 119.914 0.197 0.000 2.881 52 V HA 0.674 4.795 4.120 0.002 0.000 0.316 52 V C -0.052 176.209 176.094 0.277 0.000 1.070 52 V CA -1.048 61.362 62.300 0.183 0.000 0.976 52 V CB 1.620 33.520 31.823 0.128 0.000 1.038 52 V HN 0.023 nan 8.190 nan 0.000 0.446 53 S N 2.157 117.951 115.700 0.157 0.000 2.585 53 S HA 0.439 4.910 4.470 0.002 0.000 0.273 53 S C 0.539 175.049 174.600 -0.151 0.000 1.339 53 S CA -0.030 58.207 58.200 0.062 0.000 1.028 53 S CB 0.908 64.117 63.200 0.015 0.000 0.906 53 S HN 1.350 nan 8.310 nan 0.000 0.528 54 S N 2.263 117.692 115.700 -0.452 0.000 2.655 54 S HA 0.487 4.958 4.470 0.002 0.000 0.265 54 S C -2.481 171.875 174.600 -0.407 0.000 1.240 54 S CA -1.167 56.463 58.200 -0.950 0.000 0.986 54 S CB -0.488 62.191 63.200 -0.870 0.000 0.985 54 S HN 0.572 nan 8.310 nan 0.000 0.562 55 P HA 0.264 nan 4.420 nan 0.000 0.272 55 P C -1.402 175.496 177.300 -0.671 0.000 1.223 55 P CA -0.175 62.602 63.100 -0.540 0.000 0.784 55 P CB 0.097 31.581 31.700 -0.360 0.000 0.923 56 Y N 0.134 120.178 120.300 -0.425 0.000 2.487 56 Y HA 0.500 5.052 4.550 0.003 0.000 0.337 56 Y C 0.058 175.486 175.900 -0.787 0.000 1.076 56 Y CA -0.386 57.468 58.100 -0.411 0.000 1.115 56 Y CB 1.418 39.830 38.460 -0.081 0.000 1.235 56 Y HN 0.280 nan 8.280 nan 0.000 0.468 57 Y N -0.145 119.962 120.300 -0.323 0.000 2.477 57 Y HA 0.400 4.951 4.550 0.001 0.000 0.347 57 Y C -0.401 175.153 175.900 -0.577 0.000 0.981 57 Y CA -1.479 56.320 58.100 -0.503 0.000 1.033 57 Y CB 1.993 39.904 38.460 -0.914 0.000 1.245 57 Y HN 0.559 nan 8.280 nan 0.000 0.455 58 E N 2.875 122.989 120.200 -0.143 0.000 2.191 58 E HA 0.389 4.741 4.350 0.002 0.000 0.274 58 E C -1.491 175.170 176.600 0.101 0.000 0.948 58 E CA -0.834 55.474 56.400 -0.153 0.000 0.802 58 E CB 2.678 32.268 29.700 -0.184 0.000 1.137 58 E HN 0.715 nan 8.360 nan 0.000 0.397 59 W N 3.760 124.978 121.300 -0.137 0.000 3.259 59 W HA 0.326 4.987 4.660 0.003 0.000 0.331 59 W C -3.113 173.229 176.519 -0.295 0.000 1.144 59 W CA -2.398 54.891 57.345 -0.093 0.000 1.227 59 W CB 2.054 31.631 29.460 0.195 0.000 1.371 59 W HN 0.422 nan 8.180 nan 0.000 0.491 60 P HA 0.161 nan 4.420 nan 0.000 0.268 60 P C -0.615 176.216 177.300 -0.781 0.000 1.205 60 P CA 0.390 62.855 63.100 -1.058 0.000 0.771 60 P CB 1.132 31.935 31.700 -1.496 0.000 0.858 61 I N 3.507 123.788 120.570 -0.481 0.000 2.436 61 I HA 0.334 4.506 4.170 0.002 0.000 0.289 61 I C -1.159 174.820 176.117 -0.230 0.000 1.010 61 I CA -1.028 60.053 61.300 -0.366 0.000 1.098 61 I CB 0.805 38.480 38.000 -0.542 0.000 1.266 61 I HN 0.100 nan 8.210 nan 0.000 0.434 62 L N 6.516 127.697 121.223 -0.070 0.000 2.309 62 L HA 0.386 4.728 4.340 0.002 0.000 0.282 62 L C 1.418 178.432 176.870 0.239 0.000 1.036 62 L CA -0.512 54.370 54.840 0.070 0.000 0.806 62 L CB 1.850 43.940 42.059 0.052 0.000 1.220 62 L HN 0.740 nan 8.230 nan 0.000 0.429 63 S N -0.583 115.257 115.700 0.234 0.000 2.474 63 S HA -0.158 4.313 4.470 0.002 0.000 0.235 63 S C 1.770 176.422 174.600 0.087 0.000 0.997 63 S CA 0.903 59.193 58.200 0.151 0.000 0.949 63 S CB -0.294 62.918 63.200 0.021 0.000 0.766 63 S HN 0.815 nan 8.310 nan 0.000 0.517 64 S N 0.865 116.615 115.700 0.083 0.000 2.453 64 S HA 0.309 4.781 4.470 0.002 0.000 0.231 64 S C 1.837 176.476 174.600 0.066 0.000 1.005 64 S CA 0.841 59.075 58.200 0.057 0.000 0.949 64 S CB -0.919 62.310 63.200 0.048 0.000 0.774 64 S HN 1.484 nan 8.310 nan 0.000 0.510 65 G N 0.648 109.507 108.800 0.097 0.000 2.194 65 G HA2 -0.183 3.779 3.960 0.002 0.000 0.236 65 G HA3 -0.183 3.779 3.960 0.002 0.000 0.236 65 G C -0.340 174.606 174.900 0.078 0.000 0.987 65 G CA 0.097 45.254 45.100 0.095 0.000 0.635 65 G HN 0.548 nan 8.290 nan 0.000 0.520 66 D N 0.108 120.550 120.400 0.070 0.000 2.329 66 D HA 0.502 5.144 4.640 0.002 0.000 0.246 66 D C 0.690 177.041 176.300 0.085 0.000 1.111 66 D CA -0.191 53.848 54.000 0.064 0.000 0.941 66 D CB 1.735 42.564 40.800 0.048 0.000 1.169 66 D HN 0.116 nan 8.370 nan 0.000 0.441 67 V N 1.954 121.929 119.914 0.102 0.000 2.546 67 V HA -0.012 4.109 4.120 0.002 0.000 0.284 67 V C -0.049 176.146 176.094 0.168 0.000 1.050 67 V CA -0.641 61.766 62.300 0.177 0.000 0.981 67 V CB 0.630 32.574 31.823 0.201 0.000 0.990 67 V HN 0.387 nan 8.190 nan 0.000 0.474 68 Y N 4.426 124.737 120.300 0.018 0.000 2.717 68 Y HA 0.103 4.654 4.550 0.002 0.000 0.330 68 Y C 1.299 177.225 175.900 0.044 0.000 1.217 68 Y CA 0.793 58.804 58.100 -0.148 0.000 1.506 68 Y CB 0.922 38.980 38.460 -0.670 0.000 1.268 68 Y HN 0.733 nan 8.280 nan 0.000 0.561 69 S N 2.715 118.020 115.700 -0.659 0.000 2.787 69 S HA 0.619 5.090 4.470 0.002 0.000 0.255 69 S C 0.289 174.551 174.600 -0.564 0.000 1.051 69 S CA 0.034 57.988 58.200 -0.409 0.000 1.124 69 S CB -0.008 63.099 63.200 -0.154 0.000 1.104 69 S HN 1.468 nan 8.310 nan 0.000 0.623 70 G N -0.650 107.458 108.800 -1.152 0.000 2.339 70 G HA2 0.504 4.465 3.960 0.002 0.000 0.381 70 G HA3 0.504 4.465 3.960 0.002 0.000 0.381 70 G C 0.058 174.806 174.900 -0.254 0.000 1.400 70 G CA -0.067 44.705 45.100 -0.547 0.000 1.002 70 G HN 1.788 nan 8.290 nan 0.000 0.633 71 G N -0.952 107.873 108.800 0.041 0.000 2.615 71 G HA2 0.284 4.245 3.960 0.002 0.000 0.218 71 G HA3 0.284 4.245 3.960 0.002 0.000 0.218 71 G C 0.612 175.656 174.900 0.240 0.000 1.339 71 G CA 0.738 45.905 45.100 0.111 0.000 0.884 71 G HN 2.300 nan 8.290 nan 0.000 0.559 72 S N 1.607 117.407 115.700 0.167 0.000 2.525 72 S HA 0.434 4.905 4.470 0.002 0.000 0.285 72 S C -0.064 174.631 174.600 0.159 0.000 1.283 72 S CA 0.145 58.432 58.200 0.145 0.000 1.072 72 S CB 0.844 64.095 63.200 0.085 0.000 0.867 72 S HN 0.650 nan 8.310 nan 0.000 0.492 73 P HA 0.234 nan 4.420 nan 0.000 0.255 73 P C 0.899 178.080 177.300 -0.198 0.000 1.248 73 P CA 0.542 63.448 63.100 -0.324 0.000 0.807 73 P CB -0.520 30.783 31.700 -0.662 0.000 1.150 74 G N 0.835 109.609 108.800 -0.042 0.000 2.645 74 G HA2 -0.151 3.810 3.960 0.002 0.000 0.239 74 G HA3 -0.151 3.810 3.960 0.002 0.000 0.239 74 G C 0.742 175.667 174.900 0.043 0.000 1.331 74 G CA -0.100 45.001 45.100 0.002 0.000 0.890 74 G HN 0.342 nan 8.290 nan 0.000 0.572 75 A N -0.825 122.043 122.820 0.080 0.000 2.303 75 A HA 0.464 4.785 4.320 0.002 0.000 0.217 75 A C 0.615 178.269 177.584 0.118 0.000 1.205 75 A CA 1.393 53.531 52.037 0.168 0.000 0.875 75 A CB 0.127 19.224 19.000 0.162 0.000 0.910 75 A HN 0.621 nan 8.150 nan 0.000 0.501 76 D N 0.656 121.074 120.400 0.029 0.000 2.181 76 D HA 0.573 5.215 4.640 0.002 0.000 0.248 76 D C -0.117 176.062 176.300 -0.200 0.000 1.020 76 D CA -0.058 53.916 54.000 -0.043 0.000 0.891 76 D CB 1.062 41.872 40.800 0.017 0.000 1.187 76 D HN 0.073 nan 8.370 nan 0.000 0.443 77 R N 0.423 120.762 120.500 -0.269 0.000 2.698 77 R HA 0.544 4.885 4.340 0.002 0.000 0.275 77 R C -1.138 174.930 176.300 -0.386 0.000 1.001 77 R CA -0.939 54.942 56.100 -0.366 0.000 0.896 77 R CB 1.695 31.736 30.300 -0.432 0.000 1.218 77 R HN 0.183 nan 8.270 nan 0.000 0.462 78 V N 1.933 121.674 119.914 -0.289 0.000 2.483 78 V HA 0.421 4.542 4.120 0.002 0.000 0.295 78 V C -0.187 175.787 176.094 -0.200 0.000 1.035 78 V CA -0.780 61.375 62.300 -0.241 0.000 0.896 78 V CB 2.100 33.872 31.823 -0.084 0.000 0.986 78 V HN 0.417 nan 8.190 nan 0.000 0.447 79 V N 6.179 125.890 119.914 -0.338 0.000 2.384 79 V HA 0.575 4.697 4.120 0.002 0.000 0.287 79 V C -0.427 175.516 176.094 -0.251 0.000 1.020 79 V CA -0.462 61.580 62.300 -0.429 0.000 0.850 79 V CB 0.994 32.368 31.823 -0.748 0.000 0.987 79 V HN 0.769 nan 8.190 nan 0.000 0.436 80 F N 3.273 123.160 119.950 -0.105 0.000 2.631 80 F HA 0.880 5.408 4.527 0.002 0.000 0.328 80 F C -0.162 175.719 175.800 0.135 0.000 1.067 80 F CA -1.089 56.888 58.000 -0.040 0.000 0.969 80 F CB 1.306 40.281 39.000 -0.041 0.000 1.332 80 F HN 0.475 nan 8.300 nan 0.000 0.490 81 N N -0.405 118.498 118.700 0.339 0.000 2.813 81 N HA 0.257 4.998 4.740 0.002 0.000 0.320 81 N C 0.412 176.169 175.510 0.411 0.000 1.315 81 N CA -0.483 52.742 53.050 0.292 0.000 0.871 81 N CB 0.273 38.862 38.487 0.170 0.000 1.241 81 N HN 0.736 nan 8.380 nan 0.000 0.602 82 E N -0.617 119.778 120.200 0.324 0.000 2.160 82 E HA -0.084 4.267 4.350 0.002 0.000 0.195 82 E C 0.199 177.008 176.600 0.348 0.000 0.991 82 E CA 1.430 58.050 56.400 0.366 0.000 0.810 82 E CB -0.477 29.380 29.700 0.262 0.000 0.742 82 E HN 0.704 nan 8.360 nan 0.000 0.466 83 N N 0.260 119.066 118.700 0.177 0.000 2.313 83 N HA 0.019 4.760 4.740 0.002 0.000 0.207 83 N C -0.301 175.108 175.510 -0.168 0.000 1.141 83 N CA 0.208 53.287 53.050 0.050 0.000 0.830 83 N CB 0.201 38.706 38.487 0.030 0.000 1.008 83 N HN 0.033 nan 8.380 nan 0.000 0.481 84 N N 1.472 119.990 118.700 -0.302 0.000 2.735 84 N HA -0.216 4.525 4.740 0.002 0.000 0.248 84 N C -1.261 174.079 175.510 -0.282 0.000 1.083 84 N CA 0.736 53.385 53.050 -0.667 0.000 0.703 84 N CB -1.056 36.592 38.487 -1.400 0.000 1.005 84 N HN 0.462 nan 8.380 nan 0.000 0.550 85 Q N 0.100 119.853 119.800 -0.079 0.000 2.256 85 Q HA 0.410 4.752 4.340 0.002 0.000 0.257 85 Q C -0.123 175.871 176.000 -0.011 0.000 0.936 85 Q CA -1.023 54.752 55.803 -0.045 0.000 0.903 85 Q CB 1.588 30.324 28.738 -0.004 0.000 1.263 85 Q HN 0.325 nan 8.270 nan 0.000 0.440 86 L N 2.026 123.218 121.223 -0.051 0.000 2.418 86 L HA 0.176 4.517 4.340 0.002 0.000 0.274 86 L C 0.419 177.197 176.870 -0.153 0.000 1.135 86 L CA 0.706 55.493 54.840 -0.087 0.000 0.870 86 L CB 0.630 42.630 42.059 -0.098 0.000 1.154 86 L HN 0.846 nan 8.230 nan 0.000 0.462 87 A N 3.747 126.379 122.820 -0.314 0.000 1.956 87 A HA 0.649 4.971 4.320 0.002 0.000 0.212 87 A C 0.960 178.116 177.584 -0.714 0.000 1.188 87 A CA 0.861 52.515 52.037 -0.638 0.000 0.675 87 A CB -0.430 17.853 19.000 -1.194 0.000 0.845 87 A HN 1.037 nan 8.150 nan 0.000 0.455 88 G N -2.606 105.833 108.800 -0.601 0.000 2.313 88 G HA2 0.435 4.396 3.960 0.002 0.000 0.296 88 G HA3 0.435 4.396 3.960 0.002 0.000 0.296 88 G C -1.803 172.819 174.900 -0.464 0.000 1.356 88 G CA -0.021 44.833 45.100 -0.410 0.000 0.833 88 G HN 0.567 nan 8.290 nan 0.000 0.552 89 V N 1.242 120.904 119.914 -0.419 0.000 2.444 89 V HA 0.708 4.829 4.120 0.002 0.000 0.294 89 V C 0.380 176.275 176.094 -0.332 0.000 1.022 89 V CA -0.534 61.495 62.300 -0.451 0.000 0.850 89 V CB 0.932 32.384 31.823 -0.618 0.000 0.992 89 V HN 0.945 nan 8.190 nan 0.000 0.426 90 I N 1.428 121.776 120.570 -0.370 0.000 3.108 90 I HA 0.968 5.140 4.170 0.002 0.000 0.312 90 I C -0.505 175.547 176.117 -0.109 0.000 1.095 90 I CA -0.523 60.599 61.300 -0.297 0.000 1.000 90 I CB 2.689 40.386 38.000 -0.505 0.000 1.229 90 I HN 0.568 nan 8.210 nan 0.000 0.454 91 T N -0.434 114.189 114.554 0.116 0.000 2.889 91 T HA 0.379 4.730 4.350 0.002 0.000 0.315 91 T C 0.070 174.916 174.700 0.243 0.000 1.291 91 T CA -0.384 61.829 62.100 0.188 0.000 1.028 91 T CB 1.261 70.202 68.868 0.122 0.000 1.235 91 T HN 0.733 nan 8.240 nan 0.000 0.491 92 H N 1.624 120.795 119.070 0.167 0.000 2.535 92 H HA 0.162 4.719 4.556 0.002 0.000 0.273 92 H C 0.793 176.129 175.328 0.014 0.000 0.983 92 H CA 0.664 56.686 56.048 -0.044 0.000 1.238 92 H CB 0.071 29.753 29.762 -0.133 0.000 1.412 92 H HN 0.482 nan 8.280 nan 0.000 0.562 93 T N 0.381 115.034 114.554 0.166 0.000 2.829 93 T HA 0.251 4.603 4.350 0.002 0.000 0.293 93 T C 1.171 175.929 174.700 0.097 0.000 0.970 93 T CA 0.870 63.036 62.100 0.109 0.000 1.168 93 T CB 0.410 69.333 68.868 0.093 0.000 0.911 93 T HN 0.618 nan 8.240 nan 0.000 0.535 94 G N 2.048 110.892 108.800 0.074 0.000 2.143 94 G HA2 -0.000 3.961 3.960 0.002 0.000 0.249 94 G HA3 -0.000 3.961 3.960 0.002 0.000 0.249 94 G C 0.091 175.037 174.900 0.077 0.000 0.981 94 G CA -0.125 45.015 45.100 0.068 0.000 0.665 94 G HN 1.174 nan 8.290 nan 0.000 0.528 95 A N -0.084 122.787 122.820 0.085 0.000 2.365 95 A HA 0.901 5.223 4.320 0.002 0.000 0.318 95 A C 0.427 178.041 177.584 0.050 0.000 1.091 95 A CA 0.610 52.699 52.037 0.087 0.000 0.763 95 A CB 1.258 20.337 19.000 0.131 0.000 1.248 95 A HN 1.870 nan 8.150 nan 0.000 0.442 96 S N 1.679 117.400 115.700 0.036 0.000 2.576 96 S HA 0.559 5.031 4.470 0.002 0.000 0.276 96 S C 1.059 175.653 174.600 -0.010 0.000 1.339 96 S CA 0.330 58.536 58.200 0.010 0.000 1.039 96 S CB 0.541 63.746 63.200 0.008 0.000 0.902 96 S HN 2.668 nan 8.310 nan 0.000 0.516 97 G N 3.192 111.971 108.800 -0.035 0.000 2.634 97 G HA2 -0.361 3.600 3.960 0.002 0.000 0.309 97 G HA3 -0.361 3.600 3.960 0.002 0.000 0.309 97 G C 0.175 174.997 174.900 -0.131 0.000 1.265 97 G CA 0.649 45.709 45.100 -0.066 0.000 0.998 97 G HN 0.911 nan 8.290 nan 0.000 0.551 98 N N 1.704 120.328 118.700 -0.128 0.000 2.321 98 N HA 0.214 4.955 4.740 0.002 0.000 0.242 98 N C 0.225 175.694 175.510 -0.069 0.000 1.141 98 N CA -0.375 52.539 53.050 -0.227 0.000 0.864 98 N CB 0.148 38.542 38.487 -0.156 0.000 1.100 98 N HN 0.358 nan 8.380 nan 0.000 0.510 99 N N 0.228 118.923 118.700 -0.009 0.000 2.379 99 N HA 0.278 5.020 4.740 0.002 0.000 0.260 99 N C -0.706 174.797 175.510 -0.010 0.000 1.254 99 N CA 0.391 53.475 53.050 0.057 0.000 0.958 99 N CB 0.667 39.207 38.487 0.088 0.000 1.208 99 N HN -0.052 nan 8.380 nan 0.000 0.532 100 F N -0.709 119.403 119.950 0.271 0.000 2.593 100 F HA 0.514 5.042 4.527 0.003 0.000 0.320 100 F C 0.221 176.244 175.800 0.372 0.000 1.060 100 F CA -0.876 57.277 58.000 0.255 0.000 0.940 100 F CB 1.518 40.688 39.000 0.285 0.000 1.268 100 F HN 0.107 nan 8.300 nan 0.000 0.475 101 V N -1.818 118.399 119.914 0.504 0.000 3.040 101 V HA 0.606 4.727 4.120 0.002 0.000 0.312 101 V C -0.717 175.459 176.094 0.137 0.000 1.115 101 V CA -1.120 61.415 62.300 0.391 0.000 0.998 101 V CB 1.770 33.730 31.823 0.230 0.000 1.042 101 V HN 0.747 nan 8.190 nan 0.000 0.433 102 E N 0.573 120.741 120.200 -0.052 0.000 2.366 102 E HA 0.345 4.697 4.350 0.002 0.000 0.266 102 E C -0.757 175.818 176.600 -0.041 0.000 1.051 102 E CA -0.458 55.807 56.400 -0.224 0.000 0.884 102 E CB 1.418 30.939 29.700 -0.298 0.000 1.006 102 E HN 0.829 nan 8.360 nan 0.000 0.417 103 c N 2.668 121.255 118.600 -0.021 0.000 2.601 103 c HA 0.190 4.761 4.570 0.002 0.000 0.409 103 c C 1.208 175.357 174.090 0.098 0.000 1.293 103 c CA -0.568 55.805 56.329 0.074 0.000 2.101 103 c CB -0.392 42.194 42.510 0.127 0.000 2.639 103 c HN 0.721 nan 8.230 nan 0.000 0.592 104 T N 0.000 114.602 114.554 0.080 0.000 3.816 104 T HA 0.000 4.351 4.350 0.002 0.000 0.228 104 T CA 0.000 62.128 62.100 0.047 0.000 1.349 104 T CB 0.000 68.885 68.868 0.029 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658