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 5hoh_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTCGSAc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THAGASGNNF 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 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 c N 2.772 121.358 118.600 -0.022 0.000 2.400 2 c HA 0.436 5.007 4.570 0.000 0.000 0.457 2 c C 0.646 174.700 174.090 -0.060 0.000 1.020 2 c CA -0.072 56.243 56.329 -0.024 0.000 1.258 2 c CB -1.965 40.525 42.510 -0.033 0.000 1.532 2 c HN 0.481 nan 8.230 nan 0.000 0.537 3 D N 1.293 121.644 120.400 -0.082 0.000 2.194 3 D HA 0.012 4.652 4.640 0.000 0.000 0.204 3 D C -0.285 175.708 176.300 -0.512 0.000 0.964 3 D CA 1.387 55.210 54.000 -0.295 0.000 0.846 3 D CB 0.177 40.788 40.800 -0.316 0.000 0.962 3 D HN 0.600 nan 8.370 nan 0.000 0.490 4 Y N -0.112 120.220 120.300 0.053 0.000 2.346 4 Y HA 0.321 4.871 4.550 0.000 0.000 0.332 4 Y C -0.181 175.761 175.900 0.070 0.000 0.985 4 Y CA -0.744 57.399 58.100 0.071 0.000 1.112 4 Y CB 2.086 40.615 38.460 0.116 0.000 1.170 4 Y HN -0.410 nan 8.280 nan 0.000 0.447 5 T N 3.163 117.816 114.554 0.166 0.000 2.772 5 T HA 0.350 4.701 4.350 0.000 0.000 0.288 5 T C -0.778 173.981 174.700 0.099 0.000 0.994 5 T CA -0.408 61.740 62.100 0.081 0.000 0.951 5 T CB -0.017 68.868 68.868 0.028 0.000 0.933 5 T HN 0.640 nan 8.240 nan 0.000 0.447 6 C N 4.166 123.519 119.300 0.089 0.000 2.250 6 C HA 0.731 5.191 4.460 0.000 0.000 0.319 6 C C 1.738 176.759 174.990 0.053 0.000 1.124 6 C CA -0.228 58.853 59.018 0.104 0.000 1.527 6 C CB -0.869 26.990 27.740 0.197 0.000 2.001 6 C HN 1.258 nan 8.230 nan 0.000 0.435 7 G N 4.131 112.960 108.800 0.048 0.000 2.686 7 G HA2 -0.358 3.602 3.960 0.000 0.000 0.329 7 G HA3 -0.358 3.602 3.960 0.000 0.000 0.329 7 G C 1.147 176.051 174.900 0.006 0.000 1.187 7 G CA 1.109 46.227 45.100 0.031 0.000 0.965 7 G HN 1.258 nan 8.290 nan 0.000 0.549 8 S N 0.407 116.102 115.700 -0.009 0.000 2.559 8 S HA 0.708 5.178 4.470 0.000 0.000 0.226 8 S C 0.892 175.445 174.600 -0.079 0.000 1.000 8 S CA 1.157 59.337 58.200 -0.033 0.000 0.948 8 S CB 0.639 63.824 63.200 -0.024 0.000 0.870 8 S HN 1.996 nan 8.310 nan 0.000 0.497 9 A N 1.183 123.938 122.820 -0.108 0.000 2.363 9 A HA 0.602 4.922 4.320 0.000 0.000 0.270 9 A C -0.007 177.351 177.584 -0.377 0.000 1.121 9 A CA -0.551 51.322 52.037 -0.272 0.000 0.800 9 A CB 0.210 19.043 19.000 -0.279 0.000 1.052 9 A HN 0.657 nan 8.150 nan 0.000 0.493 10 c N 3.991 122.305 118.600 -0.477 0.000 2.301 10 c HA 0.786 5.356 4.570 0.000 0.000 0.323 10 c C -1.382 172.448 174.090 -0.433 0.000 1.265 10 c CA -0.719 55.412 56.329 -0.331 0.000 1.503 10 c CB -1.066 41.347 42.510 -0.161 0.000 2.195 10 c HN 0.689 nan 8.230 nan 0.000 0.477 11 Y N 3.816 124.164 120.300 0.080 0.000 2.429 11 Y HA 0.574 5.125 4.550 0.000 0.000 0.342 11 Y C 0.816 176.798 175.900 0.138 0.000 1.004 11 Y CA -0.396 57.764 58.100 0.099 0.000 1.075 11 Y CB 1.841 40.362 38.460 0.101 0.000 1.214 11 Y HN 0.768 nan 8.280 nan 0.000 0.455 12 S N -0.268 115.591 115.700 0.265 0.000 2.713 12 S HA 0.310 4.780 4.470 0.000 0.000 0.277 12 S C 0.878 175.612 174.600 0.223 0.000 1.168 12 S CA -0.340 57.966 58.200 0.177 0.000 0.994 12 S CB 1.318 64.580 63.200 0.103 0.000 1.054 12 S HN 0.592 nan 8.310 nan 0.000 0.555 13 S N 0.956 116.750 115.700 0.157 0.000 2.382 13 S HA -0.075 4.395 4.470 0.000 0.000 0.228 13 S C 2.085 176.747 174.600 0.103 0.000 1.027 13 S CA 1.451 59.749 58.200 0.163 0.000 0.991 13 S CB -0.689 62.566 63.200 0.092 0.000 0.823 13 S HN 0.712 nan 8.310 nan 0.000 0.469 14 S N 1.685 117.431 115.700 0.077 0.000 2.368 14 S HA -0.107 4.363 4.470 0.000 0.000 0.224 14 S C 1.522 176.154 174.600 0.053 0.000 1.029 14 S CA 1.080 59.310 58.200 0.051 0.000 0.988 14 S CB -0.439 62.787 63.200 0.044 0.000 0.838 14 S HN 0.459 nan 8.310 nan 0.000 0.462 15 D N 1.281 121.734 120.400 0.087 0.000 2.104 15 D HA -0.074 4.566 4.640 0.000 0.000 0.194 15 D C 2.102 178.406 176.300 0.006 0.000 0.994 15 D CA 0.907 54.959 54.000 0.087 0.000 0.830 15 D CB -0.572 40.350 40.800 0.203 0.000 0.959 15 D HN 0.203 nan 8.370 nan 0.000 0.452 16 V N 0.701 120.608 119.914 -0.012 0.000 2.295 16 V HA -0.219 3.901 4.120 0.000 0.000 0.246 16 V C 2.613 178.662 176.094 -0.076 0.000 1.049 16 V CA 1.882 64.114 62.300 -0.114 0.000 1.024 16 V CB -0.633 31.089 31.823 -0.168 0.000 0.648 16 V HN 0.192 nan 8.190 nan 0.000 0.447 17 S N -0.523 115.156 115.700 -0.036 0.000 2.383 17 S HA -0.228 4.242 4.470 0.000 0.000 0.229 17 S C 2.057 176.625 174.600 -0.053 0.000 1.030 17 S CA 2.383 60.553 58.200 -0.050 0.000 1.002 17 S CB -0.381 62.803 63.200 -0.027 0.000 0.829 17 S HN 0.711 nan 8.310 nan 0.000 0.467 18 T N 1.761 116.304 114.554 -0.020 0.000 2.777 18 T HA 0.103 4.453 4.350 0.000 0.000 0.266 18 T C 2.095 176.806 174.700 0.019 0.000 1.040 18 T CA 1.221 63.319 62.100 -0.003 0.000 1.141 18 T CB -0.641 68.242 68.868 0.024 0.000 0.868 18 T HN 0.517 nan 8.240 nan 0.000 0.444 19 A N 1.300 124.147 122.820 0.044 0.000 1.873 19 A HA -0.143 4.177 4.320 0.000 0.000 0.215 19 A C 2.288 179.943 177.584 0.118 0.000 1.186 19 A CA 1.778 53.921 52.037 0.177 0.000 0.616 19 A CB -0.789 18.277 19.000 0.111 0.000 0.823 19 A HN 0.544 nan 8.150 nan 0.000 0.442 20 Q N -0.434 119.343 119.800 -0.037 0.000 2.096 20 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 20 Q C 2.142 177.897 176.000 -0.407 0.000 0.982 20 Q CA 1.748 57.411 55.803 -0.232 0.000 0.850 20 Q CB -0.349 28.266 28.738 -0.205 0.000 0.901 20 Q HN 0.601 nan 8.270 nan 0.000 0.422 21 A N 0.611 123.282 122.820 -0.248 0.000 1.933 21 A HA -0.095 4.225 4.320 0.000 0.000 0.218 21 A C 2.254 179.689 177.584 -0.248 0.000 1.175 21 A CA 1.624 53.529 52.037 -0.220 0.000 0.628 21 A CB -0.880 18.044 19.000 -0.128 0.000 0.814 21 A HN 0.566 nan 8.150 nan 0.000 0.444 22 A N -0.494 122.184 122.820 -0.237 0.000 1.873 22 A HA 0.160 4.480 4.320 0.000 0.000 0.215 22 A C 2.415 179.569 177.584 -0.718 0.000 1.186 22 A CA 1.854 53.727 52.037 -0.274 0.000 0.616 22 A CB -1.365 17.637 19.000 0.004 0.000 0.823 22 A HN 0.705 nan 8.150 nan 0.000 0.442 23 G N -1.982 106.049 108.800 -1.282 0.000 2.408 23 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 23 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 23 G C 1.558 175.975 174.900 -0.806 0.000 1.150 23 G CA 1.227 45.273 45.100 -1.756 0.000 0.776 23 G HN 0.553 nan 8.290 nan 0.000 0.542 24 Y N 1.359 121.058 120.300 -1.002 0.000 2.242 24 Y HA -0.031 4.520 4.550 0.000 0.000 0.291 24 Y C 2.721 178.432 175.900 -0.316 0.000 1.137 24 Y CA 1.905 59.576 58.100 -0.714 0.000 1.181 24 Y CB -0.016 37.992 38.460 -0.752 0.000 0.989 24 Y HN 0.157 nan 8.280 nan 0.000 0.527 25 K N 0.573 120.794 120.400 -0.299 0.000 2.026 25 K HA -0.121 4.199 4.320 0.000 0.000 0.208 25 K C 1.950 178.391 176.600 -0.265 0.000 1.048 25 K CA 1.805 57.946 56.287 -0.243 0.000 0.929 25 K CB -0.703 31.697 32.500 -0.167 0.000 0.713 25 K HN 0.445 nan 8.250 nan 0.000 0.439 26 L N -0.248 120.806 121.223 -0.282 0.000 2.083 26 L HA -0.185 4.155 4.340 0.000 0.000 0.209 26 L C 2.502 179.272 176.870 -0.166 0.000 1.083 26 L CA 1.719 56.444 54.840 -0.192 0.000 0.752 26 L CB -0.679 41.270 42.059 -0.183 0.000 0.899 26 L HN 0.419 nan 8.230 nan 0.000 0.433 27 H N 0.326 119.218 119.070 -0.297 0.000 2.321 27 H HA -0.231 4.326 4.556 0.000 0.000 0.300 27 H C 2.168 177.281 175.328 -0.359 0.000 1.087 27 H CA 2.137 57.994 56.048 -0.318 0.000 1.319 27 H CB 0.036 29.561 29.762 -0.395 0.000 1.379 27 H HN 0.285 nan 8.280 nan 0.000 0.501 28 E N -0.518 119.301 120.200 -0.634 0.000 2.110 28 E HA -0.161 4.189 4.350 0.000 0.000 0.193 28 E C 0.957 177.340 176.600 -0.361 0.000 0.988 28 E CA 1.401 57.454 56.400 -0.579 0.000 0.804 28 E CB 0.071 29.487 29.700 -0.474 0.000 0.745 28 E HN 0.603 nan 8.360 nan 0.000 0.458 29 D N -1.194 119.048 120.400 -0.264 0.000 2.340 29 D HA 0.063 4.703 4.640 0.000 0.000 0.220 29 D C 0.860 177.074 176.300 -0.144 0.000 1.039 29 D CA 0.879 54.778 54.000 -0.169 0.000 0.866 29 D CB 0.546 41.274 40.800 -0.120 0.000 0.913 29 D HN 0.335 nan 8.370 nan 0.000 0.523 30 G N 1.384 110.074 108.800 -0.182 0.000 2.198 30 G HA2 -0.290 3.670 3.960 0.000 0.000 0.257 30 G HA3 -0.290 3.670 3.960 0.000 0.000 0.257 30 G C -0.059 174.816 174.900 -0.041 0.000 1.042 30 G CA 0.034 45.064 45.100 -0.116 0.000 0.791 30 G HN 0.353 nan 8.290 nan 0.000 0.502 31 E N -0.241 119.942 120.200 -0.028 0.000 2.235 31 E HA 0.735 5.085 4.350 0.000 0.000 0.265 31 E C 0.288 176.942 176.600 0.090 0.000 0.940 31 E CA -0.170 56.245 56.400 0.024 0.000 0.819 31 E CB 1.697 31.403 29.700 0.010 0.000 1.206 31 E HN 0.449 nan 8.360 nan 0.000 0.409 32 T N -2.144 112.487 114.554 0.130 0.000 2.900 32 T HA 0.662 5.012 4.350 0.000 0.000 0.303 32 T C -0.620 174.213 174.700 0.222 0.000 1.142 32 T CA -0.902 61.330 62.100 0.219 0.000 1.007 32 T CB 1.245 70.234 68.868 0.202 0.000 1.156 32 T HN 0.345 nan 8.240 nan 0.000 0.490 33 V N -1.998 118.112 119.914 0.328 0.000 3.007 33 V HA 1.017 5.137 4.120 0.000 0.000 0.311 33 V C 0.330 176.624 176.094 0.334 0.000 1.120 33 V CA -0.052 62.399 62.300 0.251 0.000 0.980 33 V CB 0.787 32.718 31.823 0.180 0.000 1.033 33 V HN 2.285 nan 8.190 nan 0.000 0.429 34 G N 2.264 111.194 108.800 0.216 0.000 2.699 34 G HA2 0.057 4.017 3.960 0.000 0.000 0.686 34 G HA3 0.057 4.017 3.960 0.000 0.000 0.686 34 G C 0.589 175.615 174.900 0.210 0.000 1.301 34 G CA 0.371 45.649 45.100 0.297 0.000 0.816 34 G HN 2.404 nan 8.290 nan 0.000 0.595 35 S N -0.355 115.456 115.700 0.185 0.000 2.419 35 S HA -0.107 4.363 4.470 0.000 0.000 0.233 35 S C 1.554 176.194 174.600 0.067 0.000 1.016 35 S CA 2.020 60.286 58.200 0.110 0.000 0.974 35 S CB -0.118 63.142 63.200 0.100 0.000 0.786 35 S HN 0.737 nan 8.310 nan 0.000 0.492 36 N N 0.723 119.458 118.700 0.057 0.000 2.270 36 N HA 0.269 5.009 4.740 0.000 0.000 0.198 36 N C -0.634 174.719 175.510 -0.260 0.000 1.117 36 N CA 0.340 53.304 53.050 -0.143 0.000 0.845 36 N CB 0.223 38.569 38.487 -0.234 0.000 0.980 36 N HN 0.241 nan 8.380 nan 0.000 0.486 37 S N 0.470 116.145 115.700 -0.042 0.000 3.572 37 S HA -0.229 4.241 4.470 0.000 0.000 0.394 37 S C -0.845 173.837 174.600 0.137 0.000 0.923 37 S CA 0.378 58.618 58.200 0.067 0.000 1.291 37 S CB -1.636 61.590 63.200 0.043 0.000 0.914 37 S HN 0.347 nan 8.310 nan 0.000 0.545 38 Y N 1.547 122.101 120.300 0.424 0.000 2.301 38 Y HA 0.479 5.029 4.550 0.000 0.000 0.325 38 Y C -1.484 174.781 175.900 0.609 0.000 1.203 38 Y CA -2.047 56.342 58.100 0.482 0.000 1.255 38 Y CB 0.613 39.297 38.460 0.373 0.000 1.232 38 Y HN 0.145 nan 8.280 nan 0.000 0.501 39 P HA 0.202 nan 4.420 nan 0.000 0.282 39 P C -1.309 176.248 177.300 0.429 0.000 1.249 39 P CA -0.136 63.334 63.100 0.617 0.000 0.806 39 P CB 1.485 33.482 31.700 0.495 0.000 0.984 40 H N -1.341 117.961 119.070 0.388 0.000 2.985 40 H HA 0.496 5.053 4.556 0.000 0.000 0.360 40 H C -0.481 174.993 175.328 0.244 0.000 1.221 40 H CA -1.239 54.982 56.048 0.288 0.000 1.121 40 H CB 0.742 30.578 29.762 0.124 0.000 1.854 40 H HN 0.117 nan 8.280 nan 0.000 0.551 41 K N 0.885 121.485 120.400 0.334 0.000 2.524 41 K HA -0.026 4.294 4.320 0.000 0.000 0.279 41 K C -1.216 175.440 176.600 0.094 0.000 0.993 41 K CA 0.332 56.580 56.287 -0.066 0.000 1.030 41 K CB 0.126 32.558 32.500 -0.113 0.000 0.891 41 K HN 0.595 nan 8.250 nan 0.000 0.488 42 Y N 3.906 124.080 120.300 -0.211 0.000 2.334 42 Y HA 0.177 4.727 4.550 0.000 0.000 0.336 42 Y C 0.433 176.245 175.900 -0.147 0.000 0.960 42 Y CA -0.620 57.400 58.100 -0.134 0.000 1.164 42 Y CB 0.659 39.019 38.460 -0.166 0.000 1.155 42 Y HN 0.588 nan 8.280 nan 0.000 0.478 43 N N 3.914 122.180 118.700 -0.723 0.000 2.467 43 N HA -0.107 4.633 4.740 0.000 0.000 0.184 43 N C -0.070 175.053 175.510 -0.646 0.000 1.106 43 N CA 0.595 53.240 53.050 -0.674 0.000 0.892 43 N CB -0.170 37.791 38.487 -0.877 0.000 0.969 43 N HN 0.754 nan 8.380 nan 0.000 0.454 44 N N 0.132 118.224 118.700 -1.014 0.000 2.746 44 N HA -0.213 4.527 4.740 0.000 0.000 0.250 44 N C -0.063 175.244 175.510 -0.338 0.000 1.055 44 N CA 0.139 52.878 53.050 -0.520 0.000 0.699 44 N CB -1.559 36.949 38.487 0.035 0.000 0.919 44 N HN 0.178 nan 8.380 nan 0.000 0.548 45 Y N 0.067 120.178 120.300 -0.315 0.000 2.293 45 Y HA -0.052 4.498 4.550 0.000 0.000 0.291 45 Y C 2.021 177.791 175.900 -0.217 0.000 1.137 45 Y CA 1.329 59.315 58.100 -0.190 0.000 1.202 45 Y CB -0.147 38.241 38.460 -0.119 0.000 0.990 45 Y HN 0.320 nan 8.280 nan 0.000 0.537 46 E N -0.592 119.502 120.200 -0.175 0.000 2.338 46 E HA 0.047 4.397 4.350 0.000 0.000 0.197 46 E C 1.741 178.020 176.600 -0.535 0.000 1.007 46 E CA 0.863 56.998 56.400 -0.442 0.000 0.849 46 E CB -0.473 28.663 29.700 -0.940 0.000 0.774 46 E HN 0.418 nan 8.360 nan 0.000 0.506 47 G N 0.441 108.994 108.800 -0.412 0.000 2.225 47 G HA2 -0.284 3.676 3.960 0.000 0.000 0.264 47 G HA3 -0.284 3.676 3.960 0.000 0.000 0.264 47 G C -0.269 174.437 174.900 -0.324 0.000 1.060 47 G CA -0.187 44.743 45.100 -0.284 0.000 0.833 47 G HN 0.108 nan 8.290 nan 0.000 0.498 48 F N 0.263 119.998 119.950 -0.360 0.000 2.506 48 F HA 0.334 4.861 4.527 0.000 0.000 0.351 48 F C 0.976 176.381 175.800 -0.658 0.000 1.136 48 F CA -0.728 56.922 58.000 -0.583 0.000 1.298 48 F CB 0.561 38.963 39.000 -0.997 0.000 1.145 48 F HN 0.001 nan 8.300 nan 0.000 0.593 49 D N 2.789 123.068 120.400 -0.203 0.000 2.563 49 D HA 0.159 4.800 4.640 0.000 0.000 0.222 49 D C -0.538 175.740 176.300 -0.036 0.000 1.145 49 D CA -0.037 53.898 54.000 -0.108 0.000 1.001 49 D CB -0.577 40.216 40.800 -0.013 0.000 1.049 49 D HN 0.011 nan 8.370 nan 0.000 0.515 50 F N 0.294 120.270 119.950 0.044 0.000 2.429 50 F HA 0.110 4.637 4.527 0.000 0.000 0.348 50 F C 1.950 177.784 175.800 0.057 0.000 1.109 50 F CA -0.620 57.376 58.000 -0.007 0.000 1.232 50 F CB 0.950 39.866 39.000 -0.140 0.000 1.157 50 F HN 0.038 nan 8.300 nan 0.000 0.564 51 S N 0.371 116.223 115.700 0.253 0.000 2.501 51 S HA 0.078 4.548 4.470 0.000 0.000 0.220 51 S C 0.410 175.108 174.600 0.162 0.000 0.997 51 S CA 0.038 58.337 58.200 0.164 0.000 0.919 51 S CB -0.125 63.141 63.200 0.111 0.000 0.778 51 S HN 0.419 nan 8.310 nan 0.000 0.523 52 V N -0.281 119.754 119.914 0.200 0.000 2.713 52 V HA 0.649 4.769 4.120 0.000 0.000 0.307 52 V C 0.011 176.276 176.094 0.285 0.000 1.052 52 V CA -1.008 61.405 62.300 0.188 0.000 0.967 52 V CB 1.516 33.421 31.823 0.136 0.000 1.019 52 V HN 0.056 nan 8.190 nan 0.000 0.459 53 S N 2.386 118.182 115.700 0.161 0.000 2.592 53 S HA 0.431 4.901 4.470 0.000 0.000 0.271 53 S C 0.575 175.088 174.600 -0.144 0.000 1.326 53 S CA -0.063 58.177 58.200 0.067 0.000 1.024 53 S CB 0.990 64.203 63.200 0.021 0.000 0.921 53 S HN 1.349 nan 8.310 nan 0.000 0.527 54 S N 2.187 117.628 115.700 -0.431 0.000 2.634 54 S HA 0.438 4.908 4.470 0.000 0.000 0.261 54 S C -2.471 171.898 174.600 -0.385 0.000 1.271 54 S CA -1.080 56.579 58.200 -0.902 0.000 0.985 54 S CB -0.566 62.173 63.200 -0.768 0.000 0.968 54 S HN 0.568 nan 8.310 nan 0.000 0.568 55 P HA 0.311 nan 4.420 nan 0.000 0.276 55 P C -1.402 175.539 177.300 -0.600 0.000 1.244 55 P CA -0.272 62.528 63.100 -0.500 0.000 0.801 55 P CB 0.162 31.681 31.700 -0.302 0.000 1.006 56 Y N 0.046 120.121 120.300 -0.376 0.000 2.487 56 Y HA 0.516 5.066 4.550 0.000 0.000 0.337 56 Y C 0.026 175.449 175.900 -0.795 0.000 1.076 56 Y CA -0.375 57.487 58.100 -0.397 0.000 1.115 56 Y CB 1.356 39.733 38.460 -0.138 0.000 1.235 56 Y HN 0.277 nan 8.280 nan 0.000 0.468 57 Y N -0.266 119.804 120.300 -0.384 0.000 2.457 57 Y HA 0.371 4.921 4.550 0.000 0.000 0.343 57 Y C -0.504 175.019 175.900 -0.628 0.000 0.994 57 Y CA -1.502 56.257 58.100 -0.570 0.000 1.031 57 Y CB 1.965 39.832 38.460 -0.988 0.000 1.246 57 Y HN 0.557 nan 8.280 nan 0.000 0.449 58 E N 3.010 123.074 120.200 -0.226 0.000 2.204 58 E HA 0.376 4.726 4.350 0.000 0.000 0.276 58 E C -1.387 175.263 176.600 0.083 0.000 0.974 58 E CA -0.811 55.464 56.400 -0.207 0.000 0.815 58 E CB 2.538 32.091 29.700 -0.245 0.000 1.119 58 E HN 0.698 nan 8.360 nan 0.000 0.393 59 W N 3.784 124.993 121.300 -0.152 0.000 3.097 59 W HA 0.334 4.994 4.660 0.001 0.000 0.335 59 W C -3.124 173.209 176.519 -0.310 0.000 1.114 59 W CA -2.467 54.818 57.345 -0.100 0.000 1.231 59 W CB 2.095 31.684 29.460 0.216 0.000 1.388 59 W HN 0.418 nan 8.180 nan 0.000 0.485 60 P HA 0.183 nan 4.420 nan 0.000 0.271 60 P C -0.617 176.184 177.300 -0.832 0.000 1.216 60 P CA 0.324 62.773 63.100 -1.086 0.000 0.771 60 P CB 1.165 31.945 31.700 -1.533 0.000 0.864 61 I N 3.714 123.974 120.570 -0.517 0.000 2.406 61 I HA 0.324 4.495 4.170 0.000 0.000 0.290 61 I C -1.129 174.824 176.117 -0.273 0.000 0.999 61 I CA -1.030 60.028 61.300 -0.403 0.000 1.124 61 I CB 0.740 38.396 38.000 -0.573 0.000 1.289 61 I HN 0.105 nan 8.210 nan 0.000 0.441 62 L N 6.604 127.764 121.223 -0.105 0.000 2.307 62 L HA 0.370 4.710 4.340 0.000 0.000 0.282 62 L C 1.488 178.502 176.870 0.241 0.000 1.051 62 L CA -0.450 54.421 54.840 0.051 0.000 0.804 62 L CB 1.819 43.906 42.059 0.047 0.000 1.197 62 L HN 0.750 nan 8.230 nan 0.000 0.431 63 S N -0.449 115.406 115.700 0.258 0.000 2.423 63 S HA -0.168 4.302 4.470 0.000 0.000 0.231 63 S C 1.790 176.454 174.600 0.107 0.000 1.014 63 S CA 0.965 59.278 58.200 0.188 0.000 0.965 63 S CB -0.352 62.870 63.200 0.037 0.000 0.785 63 S HN 0.811 nan 8.310 nan 0.000 0.495 64 S N 0.874 116.629 115.700 0.092 0.000 2.474 64 S HA 0.302 4.773 4.470 0.000 0.000 0.235 64 S C 1.839 176.482 174.600 0.072 0.000 0.997 64 S CA 0.843 59.081 58.200 0.064 0.000 0.949 64 S CB -0.917 62.315 63.200 0.054 0.000 0.766 64 S HN 1.454 nan 8.310 nan 0.000 0.517 65 G N 0.819 109.681 108.800 0.103 0.000 2.213 65 G HA2 -0.200 3.760 3.960 0.000 0.000 0.236 65 G HA3 -0.200 3.760 3.960 0.000 0.000 0.236 65 G C -0.276 174.671 174.900 0.079 0.000 0.991 65 G CA 0.102 45.260 45.100 0.096 0.000 0.629 65 G HN 0.554 nan 8.290 nan 0.000 0.517 66 D N 0.415 120.859 120.400 0.073 0.000 2.357 66 D HA 0.434 5.074 4.640 0.000 0.000 0.242 66 D C 0.741 177.094 176.300 0.089 0.000 1.153 66 D CA -0.045 53.996 54.000 0.070 0.000 0.918 66 D CB 1.836 42.671 40.800 0.058 0.000 1.181 66 D HN 0.125 nan 8.370 nan 0.000 0.435 67 V N 2.057 122.035 119.914 0.106 0.000 2.546 67 V HA -0.041 4.079 4.120 0.000 0.000 0.284 67 V C 0.083 176.283 176.094 0.177 0.000 1.050 67 V CA -0.594 61.811 62.300 0.175 0.000 0.981 67 V CB 0.587 32.527 31.823 0.195 0.000 0.990 67 V HN 0.379 nan 8.190 nan 0.000 0.474 68 Y N 4.293 124.601 120.300 0.014 0.000 2.717 68 Y HA 0.139 4.689 4.550 0.000 0.000 0.330 68 Y C 1.172 177.108 175.900 0.061 0.000 1.217 68 Y CA 0.450 58.465 58.100 -0.141 0.000 1.506 68 Y CB 0.881 38.940 38.460 -0.668 0.000 1.268 68 Y HN 0.701 nan 8.280 nan 0.000 0.561 69 S N 2.664 118.022 115.700 -0.570 0.000 2.902 69 S HA 0.437 4.907 4.470 0.000 0.000 0.250 69 S C 0.800 175.094 174.600 -0.510 0.000 1.046 69 S CA -0.151 57.831 58.200 -0.364 0.000 1.069 69 S CB 0.022 63.145 63.200 -0.128 0.000 0.967 69 S HN 1.580 nan 8.310 nan 0.000 0.530 70 G N 0.135 108.268 108.800 -1.112 0.000 2.195 70 G HA2 -0.133 3.828 3.960 0.000 0.000 0.224 70 G HA3 -0.133 3.828 3.960 0.000 0.000 0.224 70 G C 0.695 175.451 174.900 -0.241 0.000 0.990 70 G CA -0.039 44.755 45.100 -0.511 0.000 0.639 70 G HN 1.067 nan 8.290 nan 0.000 0.514 71 G N 0.153 108.782 108.800 -0.285 0.000 2.679 71 G HA2 0.431 4.392 3.960 0.000 0.000 0.202 71 G HA3 0.431 4.392 3.960 0.000 0.000 0.202 71 G C 0.580 175.635 174.900 0.258 0.000 1.566 71 G CA 0.845 45.959 45.100 0.024 0.000 1.074 71 G HN 1.092 nan 8.290 nan 0.000 0.564 72 S N 1.535 117.360 115.700 0.209 0.000 2.455 72 S HA 0.314 4.784 4.470 0.000 0.000 0.278 72 S C -0.563 174.154 174.600 0.194 0.000 1.216 72 S CA -1.101 57.209 58.200 0.183 0.000 1.055 72 S CB 1.172 64.431 63.200 0.098 0.000 0.939 72 S HN 0.371 nan 8.310 nan 0.000 0.494 73 P HA 0.132 nan 4.420 nan 0.000 0.221 73 P C 0.946 178.104 177.300 -0.236 0.000 1.150 73 P CA 0.957 63.830 63.100 -0.379 0.000 0.800 73 P CB -0.444 30.934 31.700 -0.535 0.000 0.787 74 G N 0.158 108.917 108.800 -0.069 0.000 2.693 74 G HA2 -0.118 3.842 3.960 0.000 0.000 0.226 74 G HA3 -0.118 3.842 3.960 0.000 0.000 0.226 74 G C 0.816 175.726 174.900 0.016 0.000 1.354 74 G CA 0.012 45.100 45.100 -0.020 0.000 0.873 74 G HN 0.393 nan 8.290 nan 0.000 0.562 75 A N -0.839 122.017 122.820 0.061 0.000 2.147 75 A HA 0.422 4.742 4.320 0.000 0.000 0.211 75 A C 0.714 178.371 177.584 0.121 0.000 1.160 75 A CA 1.614 53.740 52.037 0.148 0.000 0.781 75 A CB 0.025 19.107 19.000 0.137 0.000 0.842 75 A HN 0.654 nan 8.150 nan 0.000 0.475 76 D N 0.533 120.954 120.400 0.035 0.000 2.181 76 D HA 0.559 5.199 4.640 0.000 0.000 0.248 76 D C -0.169 176.021 176.300 -0.182 0.000 1.020 76 D CA -0.113 53.872 54.000 -0.026 0.000 0.891 76 D CB 1.059 41.883 40.800 0.039 0.000 1.187 76 D HN 0.038 nan 8.370 nan 0.000 0.443 77 R N 0.290 120.652 120.500 -0.229 0.000 2.698 77 R HA 0.498 4.839 4.340 0.000 0.000 0.275 77 R C -0.786 175.302 176.300 -0.353 0.000 1.001 77 R CA -0.971 54.930 56.100 -0.331 0.000 0.896 77 R CB 1.829 31.907 30.300 -0.370 0.000 1.218 77 R HN 0.345 nan 8.270 nan 0.000 0.462 78 V N -0.915 118.840 119.914 -0.266 0.000 2.483 78 V HA 0.698 4.818 4.120 0.000 0.000 0.295 78 V C -0.011 175.979 176.094 -0.172 0.000 1.035 78 V CA -0.814 61.354 62.300 -0.221 0.000 0.896 78 V CB 1.899 33.668 31.823 -0.091 0.000 0.986 78 V HN 0.350 nan 8.190 nan 0.000 0.447 79 V N 6.135 125.865 119.914 -0.306 0.000 2.448 79 V HA 0.690 4.810 4.120 0.000 0.000 0.295 79 V C -0.273 175.691 176.094 -0.217 0.000 1.025 79 V CA -0.270 61.781 62.300 -0.416 0.000 0.859 79 V CB 0.935 32.288 31.823 -0.783 0.000 0.988 79 V HN 0.978 nan 8.190 nan 0.000 0.431 80 F N 2.947 122.819 119.950 -0.129 0.000 2.640 80 F HA 0.881 5.408 4.527 0.000 0.000 0.324 80 F C -0.293 175.588 175.800 0.136 0.000 1.077 80 F CA -1.099 56.877 58.000 -0.039 0.000 0.965 80 F CB 1.398 40.386 39.000 -0.019 0.000 1.351 80 F HN 0.484 nan 8.300 nan 0.000 0.487 81 N N -0.791 118.112 118.700 0.337 0.000 2.813 81 N HA 0.261 5.001 4.740 0.000 0.000 0.320 81 N C 0.219 175.975 175.510 0.410 0.000 1.315 81 N CA -0.602 52.619 53.050 0.286 0.000 0.871 81 N CB 0.156 38.741 38.487 0.164 0.000 1.241 81 N HN 0.654 nan 8.380 nan 0.000 0.602 82 E N -0.545 119.852 120.200 0.328 0.000 2.333 82 E HA -0.060 4.290 4.350 0.000 0.000 0.198 82 E C 0.095 176.902 176.600 0.344 0.000 1.007 82 E CA 0.745 57.375 56.400 0.384 0.000 0.845 82 E CB -0.316 29.549 29.700 0.274 0.000 0.766 82 E HN 0.485 nan 8.360 nan 0.000 0.507 83 N N 1.231 120.040 118.700 0.182 0.000 2.398 83 N HA -0.067 4.674 4.740 0.000 0.000 0.188 83 N C 0.195 175.626 175.510 -0.132 0.000 1.122 83 N CA 0.097 53.178 53.050 0.052 0.000 0.866 83 N CB -0.069 38.437 38.487 0.032 0.000 0.970 83 N HN 0.062 nan 8.380 nan 0.000 0.462 84 N N 1.030 119.605 118.700 -0.208 0.000 2.754 84 N HA -0.207 4.533 4.740 0.000 0.000 0.248 84 N C -1.112 174.249 175.510 -0.248 0.000 1.093 84 N CA 0.532 53.239 53.050 -0.572 0.000 0.699 84 N CB -1.372 36.331 38.487 -1.306 0.000 1.016 84 N HN 0.432 nan 8.380 nan 0.000 0.552 85 Q N 0.074 119.837 119.800 -0.061 0.000 2.230 85 Q HA 0.407 4.747 4.340 0.000 0.000 0.253 85 Q C -0.107 175.892 176.000 -0.002 0.000 0.919 85 Q CA -0.975 54.808 55.803 -0.034 0.000 0.908 85 Q CB 1.471 30.212 28.738 0.006 0.000 1.245 85 Q HN 0.312 nan 8.270 nan 0.000 0.437 86 L N 2.072 123.270 121.223 -0.041 0.000 2.369 86 L HA 0.193 4.533 4.340 0.000 0.000 0.279 86 L C 0.433 177.221 176.870 -0.136 0.000 1.108 86 L CA 0.629 55.424 54.840 -0.075 0.000 0.852 86 L CB 0.574 42.584 42.059 -0.082 0.000 1.169 86 L HN 0.848 nan 8.230 nan 0.000 0.452 87 A N 3.808 126.454 122.820 -0.289 0.000 1.911 87 A HA 0.622 4.942 4.320 0.000 0.000 0.212 87 A C 0.974 178.198 177.584 -0.601 0.000 1.189 87 A CA 0.935 52.612 52.037 -0.600 0.000 0.639 87 A CB -0.466 17.792 19.000 -1.238 0.000 0.839 87 A HN 0.965 nan 8.150 nan 0.000 0.449 88 G N -2.738 105.742 108.800 -0.533 0.000 2.322 88 G HA2 0.445 4.405 3.960 0.000 0.000 0.295 88 G HA3 0.445 4.405 3.960 0.000 0.000 0.295 88 G C -1.823 172.830 174.900 -0.412 0.000 1.369 88 G CA -0.016 44.880 45.100 -0.340 0.000 0.821 88 G HN 0.554 nan 8.290 nan 0.000 0.536 89 V N 1.338 121.024 119.914 -0.381 0.000 2.407 89 V HA 0.649 4.769 4.120 0.000 0.000 0.291 89 V C 0.381 176.286 176.094 -0.316 0.000 1.018 89 V CA -0.550 61.495 62.300 -0.426 0.000 0.842 89 V CB 0.781 32.218 31.823 -0.643 0.000 0.996 89 V HN 0.888 nan 8.190 nan 0.000 0.426 90 I N 1.548 121.912 120.570 -0.343 0.000 3.023 90 I HA 0.973 5.143 4.170 0.000 0.000 0.312 90 I C -0.346 175.737 176.117 -0.055 0.000 1.056 90 I CA -0.487 60.660 61.300 -0.255 0.000 1.033 90 I CB 2.604 40.344 38.000 -0.432 0.000 1.233 90 I HN 0.550 nan 8.210 nan 0.000 0.462 91 T N -0.542 114.098 114.554 0.145 0.000 2.853 91 T HA 0.384 4.735 4.350 0.000 0.000 0.311 91 T C 0.032 174.824 174.700 0.152 0.000 1.307 91 T CA -0.395 61.806 62.100 0.169 0.000 1.019 91 T CB 1.353 70.290 68.868 0.115 0.000 1.264 91 T HN 0.734 nan 8.240 nan 0.000 0.497 92 H N 1.107 120.236 119.070 0.098 0.000 2.544 92 H HA 0.379 4.935 4.556 0.000 0.000 0.269 92 H C 1.270 176.595 175.328 -0.005 0.000 0.970 92 H CA 0.710 56.712 56.048 -0.078 0.000 1.219 92 H CB -0.066 29.592 29.762 -0.173 0.000 1.421 92 H HN 0.674 nan 8.280 nan 0.000 0.555 93 A N 0.597 123.501 122.820 0.140 0.000 2.522 93 A HA 0.384 4.704 4.320 0.000 0.000 0.256 93 A C 1.471 179.105 177.584 0.084 0.000 1.086 93 A CA 0.819 52.912 52.037 0.093 0.000 0.763 93 A CB -0.446 18.601 19.000 0.079 0.000 1.024 93 A HN 0.555 nan 8.150 nan 0.000 0.502 94 G N 0.849 109.689 108.800 0.067 0.000 2.195 94 G HA2 0.174 4.134 3.960 0.000 0.000 0.246 94 G HA3 0.174 4.134 3.960 0.000 0.000 0.246 94 G C 0.459 175.401 174.900 0.069 0.000 0.984 94 G CA 0.404 45.541 45.100 0.062 0.000 0.633 94 G HN 2.126 nan 8.290 nan 0.000 0.525 95 A N -0.165 122.702 122.820 0.079 0.000 2.299 95 A HA 0.935 5.255 4.320 0.000 0.000 0.332 95 A C 0.508 178.122 177.584 0.049 0.000 1.131 95 A CA 0.684 52.769 52.037 0.081 0.000 0.844 95 A CB 1.253 20.322 19.000 0.115 0.000 1.251 95 A HN 1.793 nan 8.150 nan 0.000 0.486 96 S N -0.233 115.490 115.700 0.039 0.000 2.651 96 S HA 0.763 5.233 4.470 0.000 0.000 0.291 96 S C 0.779 175.380 174.600 0.002 0.000 1.141 96 S CA 0.068 58.276 58.200 0.014 0.000 1.027 96 S CB 0.919 64.126 63.200 0.013 0.000 1.043 96 S HN 2.652 nan 8.310 nan 0.000 0.530 97 G N 2.241 111.028 108.800 -0.021 0.000 2.582 97 G HA2 -0.354 3.606 3.960 0.000 0.000 0.288 97 G HA3 -0.354 3.606 3.960 0.000 0.000 0.288 97 G C 0.205 175.060 174.900 -0.075 0.000 1.247 97 G CA 0.597 45.674 45.100 -0.038 0.000 0.972 97 G HN 1.017 nan 8.290 nan 0.000 0.557 98 N N 1.783 120.449 118.700 -0.056 0.000 2.327 98 N HA 0.153 4.894 4.740 0.000 0.000 0.231 98 N C 0.156 175.681 175.510 0.024 0.000 1.130 98 N CA 0.041 53.039 53.050 -0.087 0.000 0.845 98 N CB -0.350 38.123 38.487 -0.024 0.000 1.073 98 N HN 0.452 nan 8.380 nan 0.000 0.496 99 N N -0.167 118.558 118.700 0.041 0.000 2.493 99 N HA 0.241 4.981 4.740 0.000 0.000 0.275 99 N C -0.778 174.751 175.510 0.032 0.000 1.186 99 N CA 0.153 53.261 53.050 0.097 0.000 0.978 99 N CB 0.623 39.170 38.487 0.100 0.000 1.184 99 N HN 0.010 nan 8.380 nan 0.000 0.487 100 F N -0.494 119.595 119.950 0.232 0.000 2.556 100 F HA 0.527 5.054 4.527 0.001 0.000 0.327 100 F C 0.382 176.394 175.800 0.355 0.000 1.059 100 F CA -0.946 57.184 58.000 0.217 0.000 0.953 100 F CB 1.503 40.669 39.000 0.277 0.000 1.227 100 F HN 0.109 nan 8.300 nan 0.000 0.478 101 V N -1.241 118.972 119.914 0.498 0.000 2.823 101 V HA 0.570 4.690 4.120 0.000 0.000 0.312 101 V C -0.692 175.497 176.094 0.157 0.000 1.072 101 V CA -0.972 61.560 62.300 0.386 0.000 0.937 101 V CB 1.683 33.635 31.823 0.216 0.000 1.013 101 V HN 0.833 nan 8.190 nan 0.000 0.430 102 E N 1.383 121.548 120.200 -0.059 0.000 2.366 102 E HA 0.353 4.703 4.350 0.000 0.000 0.266 102 E C -0.869 175.686 176.600 -0.075 0.000 1.051 102 E CA -0.541 55.680 56.400 -0.299 0.000 0.884 102 E CB 1.152 30.579 29.700 -0.454 0.000 1.006 102 E HN 0.944 nan 8.360 nan 0.000 0.417 103 C N 3.431 122.700 119.300 -0.051 0.000 2.452 103 C HA 0.337 4.797 4.460 0.000 0.000 0.379 103 C C 0.812 175.857 174.990 0.092 0.000 1.275 103 C CA -0.625 58.426 59.018 0.055 0.000 2.056 103 C CB -0.105 27.699 27.740 0.106 0.000 2.506 103 C HN 0.739 nan 8.230 nan 0.000 0.560 104 T N 0.000 114.599 114.554 0.075 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.126 62.100 0.043 0.000 1.349 104 T CB 0.000 68.882 68.868 0.022 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658