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 1rga_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 0.000 177.566 177.584 -0.029 0.000 1.274 1 A CA 0.000 52.020 52.037 -0.027 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 2 c N 1.405 119.984 118.600 -0.035 0.000 2.388 2 c HA 0.436 5.007 4.570 0.002 0.000 0.362 2 c C 1.306 175.359 174.090 -0.062 0.000 1.266 2 c CA -0.302 56.011 56.329 -0.026 0.000 2.028 2 c CB 0.250 42.745 42.510 -0.024 0.000 2.440 2 c HN 0.868 nan 8.230 nan 0.000 0.547 3 D N 0.238 120.598 120.400 -0.067 0.000 2.183 3 D HA -0.025 4.616 4.640 0.002 0.000 0.203 3 D C -0.319 175.641 176.300 -0.566 0.000 0.969 3 D CA 1.688 55.529 54.000 -0.266 0.000 0.842 3 D CB 0.171 40.843 40.800 -0.213 0.000 0.957 3 D HN 0.682 nan 8.370 nan 0.000 0.484 4 Y N -0.710 119.630 120.300 0.067 0.000 2.433 4 Y HA 0.294 4.846 4.550 0.002 0.000 0.337 4 Y C -0.275 175.681 175.900 0.093 0.000 1.026 4 Y CA -0.781 57.368 58.100 0.082 0.000 1.037 4 Y CB 2.223 40.756 38.460 0.121 0.000 1.245 4 Y HN -0.429 nan 8.280 nan 0.000 0.443 5 T N 2.785 117.444 114.554 0.175 0.000 2.786 5 T HA 0.387 4.739 4.350 0.002 0.000 0.283 5 T C -0.951 173.822 174.700 0.122 0.000 0.992 5 T CA -0.430 61.724 62.100 0.091 0.000 0.954 5 T CB 0.234 69.120 68.868 0.029 0.000 0.934 5 T HN 0.661 nan 8.240 nan 0.000 0.440 6 c N 4.201 122.874 118.600 0.122 0.000 2.317 6 c HA 0.773 5.344 4.570 0.002 0.000 0.306 6 c C 1.576 175.714 174.090 0.081 0.000 1.087 6 c CA -0.191 56.222 56.329 0.140 0.000 1.529 6 c CB -0.960 41.693 42.510 0.238 0.000 1.880 6 c HN 1.296 nan 8.230 nan 0.000 0.417 7 G N 3.875 112.712 108.800 0.063 0.000 2.543 7 G HA2 -0.276 3.686 3.960 0.002 0.000 0.286 7 G HA3 -0.276 3.686 3.960 0.002 0.000 0.286 7 G C 1.009 175.917 174.900 0.014 0.000 1.153 7 G CA 0.535 45.661 45.100 0.043 0.000 0.968 7 G HN 0.646 nan 8.290 nan 0.000 0.544 8 S N 1.741 117.440 115.700 -0.001 0.000 2.556 8 S HA 0.218 4.689 4.470 0.002 0.000 0.216 8 S C 0.599 175.156 174.600 -0.073 0.000 0.970 8 S CA 0.038 58.222 58.200 -0.027 0.000 0.912 8 S CB 0.088 63.277 63.200 -0.019 0.000 0.790 8 S HN 0.565 nan 8.310 nan 0.000 0.504 9 N N 1.661 120.304 118.700 -0.094 0.000 2.472 9 N HA 0.251 4.992 4.740 0.002 0.000 0.277 9 N C -0.843 174.425 175.510 -0.403 0.000 1.081 9 N CA -0.141 52.750 53.050 -0.266 0.000 0.973 9 N CB 1.222 39.561 38.487 -0.247 0.000 1.105 9 N HN 0.187 nan 8.380 nan 0.000 0.470 10 c N 4.283 122.582 118.600 -0.502 0.000 2.322 10 c HA 0.628 5.200 4.570 0.002 0.000 0.324 10 c C -1.257 172.519 174.090 -0.524 0.000 1.284 10 c CA -0.568 55.545 56.329 -0.360 0.000 1.606 10 c CB -1.291 41.113 42.510 -0.178 0.000 2.251 10 c HN 0.611 nan 8.230 nan 0.000 0.502 11 Y N 3.541 123.888 120.300 0.079 0.000 2.462 11 Y HA 0.570 5.122 4.550 0.003 0.000 0.346 11 Y C 0.680 176.657 175.900 0.127 0.000 0.976 11 Y CA -0.407 57.752 58.100 0.098 0.000 1.044 11 Y CB 1.972 40.504 38.460 0.120 0.000 1.230 11 Y HN 0.787 nan 8.280 nan 0.000 0.455 12 S N -0.359 115.498 115.700 0.262 0.000 2.713 12 S HA 0.325 4.797 4.470 0.002 0.000 0.283 12 S C 0.895 175.629 174.600 0.223 0.000 1.161 12 S CA -0.410 57.896 58.200 0.177 0.000 0.999 12 S CB 1.517 64.780 63.200 0.105 0.000 1.039 12 S HN 0.607 nan 8.310 nan 0.000 0.548 13 S N 1.263 117.067 115.700 0.174 0.000 2.387 13 S HA -0.153 4.318 4.470 0.002 0.000 0.230 13 S C 2.247 176.909 174.600 0.103 0.000 1.035 13 S CA 1.734 60.039 58.200 0.175 0.000 1.014 13 S CB -0.830 62.428 63.200 0.098 0.000 0.836 13 S HN 0.922 nan 8.310 nan 0.000 0.466 14 S N 1.836 117.584 115.700 0.080 0.000 2.368 14 S HA -0.136 4.335 4.470 0.002 0.000 0.224 14 S C 1.401 176.035 174.600 0.056 0.000 1.029 14 S CA 1.163 59.394 58.200 0.052 0.000 0.988 14 S CB -0.533 62.692 63.200 0.042 0.000 0.838 14 S HN 0.365 nan 8.310 nan 0.000 0.462 15 D N 1.655 122.111 120.400 0.092 0.000 2.123 15 D HA -0.053 4.588 4.640 0.002 0.000 0.196 15 D C 2.187 178.494 176.300 0.012 0.000 0.992 15 D CA 1.185 55.241 54.000 0.093 0.000 0.833 15 D CB -0.599 40.331 40.800 0.216 0.000 0.954 15 D HN 0.347 nan 8.370 nan 0.000 0.455 16 V N 0.845 120.752 119.914 -0.011 0.000 2.261 16 V HA -0.223 3.899 4.120 0.002 0.000 0.246 16 V C 2.607 178.658 176.094 -0.072 0.000 1.047 16 V CA 1.678 63.910 62.300 -0.113 0.000 1.015 16 V CB -0.628 31.089 31.823 -0.178 0.000 0.642 16 V HN 0.136 nan 8.190 nan 0.000 0.446 17 S N -0.309 115.368 115.700 -0.038 0.000 2.365 17 S HA -0.243 4.228 4.470 0.002 0.000 0.225 17 S C 2.089 176.655 174.600 -0.056 0.000 1.039 17 S CA 2.188 60.356 58.200 -0.054 0.000 1.033 17 S CB -0.449 62.734 63.200 -0.028 0.000 0.887 17 S HN 0.718 nan 8.310 nan 0.000 0.447 18 T N 2.083 116.625 114.554 -0.020 0.000 2.708 18 T HA -0.040 4.311 4.350 0.002 0.000 0.266 18 T C 2.121 176.830 174.700 0.015 0.000 1.037 18 T CA 1.276 63.374 62.100 -0.003 0.000 1.146 18 T CB -0.528 68.356 68.868 0.027 0.000 0.865 18 T HN 0.463 nan 8.240 nan 0.000 0.435 19 A N 1.124 123.974 122.820 0.050 0.000 1.877 19 A HA -0.163 4.158 4.320 0.002 0.000 0.216 19 A C 2.285 179.911 177.584 0.070 0.000 1.186 19 A CA 1.871 54.025 52.037 0.195 0.000 0.620 19 A CB -0.821 18.278 19.000 0.166 0.000 0.822 19 A HN 0.548 nan 8.150 nan 0.000 0.443 20 Q N -0.597 119.169 119.800 -0.057 0.000 2.096 20 Q HA -0.177 4.164 4.340 0.002 0.000 0.204 20 Q C 2.205 177.939 176.000 -0.443 0.000 0.982 20 Q CA 1.682 57.331 55.803 -0.256 0.000 0.850 20 Q CB -0.347 28.259 28.738 -0.219 0.000 0.901 20 Q HN 0.627 nan 8.270 nan 0.000 0.422 21 A N 0.585 123.237 122.820 -0.279 0.000 1.902 21 A HA -0.147 4.175 4.320 0.002 0.000 0.217 21 A C 2.241 179.650 177.584 -0.292 0.000 1.181 21 A CA 1.739 53.629 52.037 -0.244 0.000 0.623 21 A CB -0.916 17.997 19.000 -0.144 0.000 0.818 21 A HN 0.555 nan 8.150 nan 0.000 0.443 22 A N -0.556 122.082 122.820 -0.304 0.000 1.898 22 A HA 0.161 4.482 4.320 0.002 0.000 0.216 22 A C 2.423 179.505 177.584 -0.838 0.000 1.181 22 A CA 1.860 53.668 52.037 -0.381 0.000 0.620 22 A CB -1.376 17.550 19.000 -0.123 0.000 0.819 22 A HN 0.720 nan 8.150 nan 0.000 0.442 23 G N -1.885 106.081 108.800 -1.391 0.000 2.418 23 G HA2 -0.267 3.694 3.960 0.002 0.000 0.217 23 G HA3 -0.267 3.694 3.960 0.002 0.000 0.217 23 G C 1.565 176.033 174.900 -0.720 0.000 1.158 23 G CA 1.267 45.412 45.100 -1.592 0.000 0.771 23 G HN 0.534 nan 8.290 nan 0.000 0.545 24 Y N 1.532 121.223 120.300 -1.014 0.000 2.242 24 Y HA -0.054 4.497 4.550 0.001 0.000 0.291 24 Y C 2.743 178.446 175.900 -0.328 0.000 1.137 24 Y CA 1.945 59.609 58.100 -0.726 0.000 1.181 24 Y CB -0.086 37.932 38.460 -0.737 0.000 0.989 24 Y HN 0.218 nan 8.280 nan 0.000 0.527 25 K N 0.400 120.618 120.400 -0.303 0.000 2.026 25 K HA -0.138 4.183 4.320 0.002 0.000 0.208 25 K C 1.942 178.372 176.600 -0.282 0.000 1.048 25 K CA 1.893 58.026 56.287 -0.257 0.000 0.929 25 K CB -0.727 31.668 32.500 -0.174 0.000 0.713 25 K HN 0.430 nan 8.250 nan 0.000 0.439 26 L N 0.106 121.158 121.223 -0.285 0.000 2.079 26 L HA -0.205 4.136 4.340 0.002 0.000 0.210 26 L C 2.548 179.310 176.870 -0.179 0.000 1.081 26 L CA 1.702 56.427 54.840 -0.191 0.000 0.752 26 L CB -0.603 41.358 42.059 -0.164 0.000 0.896 26 L HN 0.454 nan 8.230 nan 0.000 0.433 27 H N 0.175 119.060 119.070 -0.309 0.000 2.321 27 H HA -0.164 4.393 4.556 0.002 0.000 0.300 27 H C 2.158 177.257 175.328 -0.382 0.000 1.087 27 H CA 1.682 57.527 56.048 -0.337 0.000 1.319 27 H CB 0.144 29.663 29.762 -0.405 0.000 1.379 27 H HN 0.163 nan 8.280 nan 0.000 0.501 28 E N 0.167 119.979 120.200 -0.645 0.000 2.110 28 E HA -0.135 4.216 4.350 0.002 0.000 0.193 28 E C 1.322 177.700 176.600 -0.370 0.000 0.988 28 E CA 1.242 57.297 56.400 -0.575 0.000 0.804 28 E CB -0.107 29.298 29.700 -0.491 0.000 0.745 28 E HN 0.657 nan 8.360 nan 0.000 0.458 29 D N -0.609 119.620 120.400 -0.285 0.000 2.355 29 D HA 0.053 4.694 4.640 0.002 0.000 0.218 29 D C 0.953 177.158 176.300 -0.158 0.000 1.004 29 D CA 0.823 54.714 54.000 -0.182 0.000 0.880 29 D CB 0.191 40.912 40.800 -0.132 0.000 0.911 29 D HN 0.263 nan 8.370 nan 0.000 0.528 30 G N 1.279 109.959 108.800 -0.201 0.000 2.246 30 G HA2 -0.299 3.663 3.960 0.002 0.000 0.273 30 G HA3 -0.299 3.663 3.960 0.002 0.000 0.273 30 G C 0.002 174.867 174.900 -0.058 0.000 1.055 30 G CA 0.179 45.195 45.100 -0.141 0.000 0.851 30 G HN 0.347 nan 8.290 nan 0.000 0.500 31 E N -0.679 119.494 120.200 -0.044 0.000 2.299 31 E HA 0.797 5.148 4.350 0.002 0.000 0.260 31 E C 0.401 177.047 176.600 0.078 0.000 0.944 31 E CA -0.187 56.221 56.400 0.014 0.000 0.815 31 E CB 1.774 31.477 29.700 0.005 0.000 1.252 31 E HN 0.467 nan 8.360 nan 0.000 0.418 32 T N -2.547 112.079 114.554 0.121 0.000 2.816 32 T HA 0.694 5.046 4.350 0.002 0.000 0.299 32 T C -0.787 174.062 174.700 0.248 0.000 1.230 32 T CA -0.867 61.365 62.100 0.220 0.000 1.007 32 T CB 1.140 70.135 68.868 0.212 0.000 1.289 32 T HN 0.373 nan 8.240 nan 0.000 0.508 33 V N -2.585 117.555 119.914 0.377 0.000 3.007 33 V HA 0.992 5.114 4.120 0.002 0.000 0.311 33 V C 0.294 176.625 176.094 0.396 0.000 1.120 33 V CA -0.069 62.421 62.300 0.316 0.000 0.980 33 V CB 0.738 32.736 31.823 0.291 0.000 1.033 33 V HN 2.408 nan 8.190 nan 0.000 0.429 34 G N 2.334 111.282 108.800 0.246 0.000 2.712 34 G HA2 0.042 4.003 3.960 0.002 0.000 0.686 34 G HA3 0.042 4.003 3.960 0.002 0.000 0.686 34 G C 0.463 175.508 174.900 0.243 0.000 1.321 34 G CA 0.339 45.629 45.100 0.317 0.000 0.813 34 G HN 2.396 nan 8.290 nan 0.000 0.599 35 S N -0.420 115.402 115.700 0.205 0.000 2.515 35 S HA -0.019 4.453 4.470 0.002 0.000 0.231 35 S C 1.475 176.145 174.600 0.115 0.000 0.987 35 S CA 1.457 59.738 58.200 0.136 0.000 0.936 35 S CB 0.090 63.357 63.200 0.112 0.000 0.766 35 S HN 0.736 nan 8.310 nan 0.000 0.528 36 N N 1.308 120.093 118.700 0.141 0.000 2.270 36 N HA 0.224 4.966 4.740 0.002 0.000 0.198 36 N C -0.716 174.725 175.510 -0.116 0.000 1.117 36 N CA 0.062 53.110 53.050 -0.004 0.000 0.845 36 N CB -0.168 38.319 38.487 0.000 0.000 0.980 36 N HN 0.234 nan 8.380 nan 0.000 0.486 37 S N 0.511 116.241 115.700 0.050 0.000 3.477 37 S HA -0.233 4.239 4.470 0.002 0.000 0.426 37 S C -0.840 173.858 174.600 0.163 0.000 0.874 37 S CA 0.405 58.686 58.200 0.135 0.000 1.341 37 S CB -1.632 61.628 63.200 0.100 0.000 0.917 37 S HN 0.342 nan 8.310 nan 0.000 0.607 38 Y N 1.716 122.240 120.300 0.372 0.000 2.387 38 Y HA 0.527 5.078 4.550 0.002 0.000 0.330 38 Y C -1.744 174.492 175.900 0.560 0.000 1.133 38 Y CA -2.248 56.060 58.100 0.347 0.000 1.152 38 Y CB 0.845 39.404 38.460 0.166 0.000 1.215 38 Y HN 0.170 nan 8.280 nan 0.000 0.466 39 P HA 0.132 nan 4.420 nan 0.000 0.277 39 P C -1.082 176.428 177.300 0.351 0.000 1.240 39 P CA 0.128 63.584 63.100 0.593 0.000 0.798 39 P CB 1.052 33.053 31.700 0.501 0.000 0.979 40 H N -1.088 118.190 119.070 0.347 0.000 2.977 40 H HA 0.470 5.027 4.556 0.002 0.000 0.350 40 H C -0.725 174.773 175.328 0.282 0.000 1.238 40 H CA -1.272 54.924 56.048 0.247 0.000 1.124 40 H CB 1.209 31.015 29.762 0.073 0.000 1.866 40 H HN 0.249 nan 8.280 nan 0.000 0.550 41 K N 0.767 121.428 120.400 0.435 0.000 2.382 41 K HA 0.019 4.340 4.320 0.002 0.000 0.275 41 K C -1.425 175.281 176.600 0.177 0.000 1.009 41 K CA -0.186 56.164 56.287 0.104 0.000 0.970 41 K CB 0.347 32.848 32.500 0.001 0.000 0.934 41 K HN 0.494 nan 8.250 nan 0.000 0.479 42 Y N 3.786 124.027 120.300 -0.099 0.000 2.334 42 Y HA 0.223 4.774 4.550 0.002 0.000 0.336 42 Y C 0.005 175.850 175.900 -0.091 0.000 0.960 42 Y CA -0.429 57.642 58.100 -0.047 0.000 1.164 42 Y CB 0.956 39.367 38.460 -0.081 0.000 1.155 42 Y HN 0.758 nan 8.280 nan 0.000 0.478 43 N N 3.443 121.635 118.700 -0.847 0.000 2.457 43 N HA -0.104 4.637 4.740 0.002 0.000 0.180 43 N C -0.074 174.993 175.510 -0.739 0.000 1.050 43 N CA 0.645 53.204 53.050 -0.818 0.000 0.906 43 N CB -0.052 37.685 38.487 -1.251 0.000 0.968 43 N HN 0.683 nan 8.380 nan 0.000 0.445 44 N N -0.961 117.066 118.700 -1.121 0.000 2.783 44 N HA -0.207 4.535 4.740 0.002 0.000 0.247 44 N C -0.428 174.896 175.510 -0.310 0.000 1.089 44 N CA 0.198 52.963 53.050 -0.474 0.000 0.690 44 N CB -1.564 36.951 38.487 0.048 0.000 0.991 44 N HN 0.285 nan 8.380 nan 0.000 0.552 45 Y N 0.017 120.155 120.300 -0.271 0.000 2.274 45 Y HA -0.071 4.480 4.550 0.002 0.000 0.290 45 Y C 2.051 177.840 175.900 -0.186 0.000 1.145 45 Y CA 1.418 59.422 58.100 -0.160 0.000 1.203 45 Y CB -0.144 38.259 38.460 -0.095 0.000 0.984 45 Y HN 0.300 nan 8.280 nan 0.000 0.533 46 E N -0.686 119.436 120.200 -0.130 0.000 2.268 46 E HA 0.047 4.398 4.350 0.002 0.000 0.195 46 E C 1.789 178.071 176.600 -0.530 0.000 0.995 46 E CA 0.937 57.092 56.400 -0.408 0.000 0.836 46 E CB -0.443 28.732 29.700 -0.875 0.000 0.763 46 E HN 0.407 nan 8.360 nan 0.000 0.491 47 G N 0.316 108.856 108.800 -0.433 0.000 2.212 47 G HA2 -0.277 3.684 3.960 0.002 0.000 0.255 47 G HA3 -0.277 3.684 3.960 0.002 0.000 0.255 47 G C -0.254 174.425 174.900 -0.369 0.000 1.062 47 G CA -0.203 44.712 45.100 -0.308 0.000 0.815 47 G HN 0.105 nan 8.290 nan 0.000 0.497 48 F N 0.884 120.606 119.950 -0.380 0.000 2.545 48 F HA 0.307 4.835 4.527 0.002 0.000 0.348 48 F C 1.361 176.809 175.800 -0.586 0.000 1.163 48 F CA -0.327 57.310 58.000 -0.605 0.000 1.331 48 F CB 0.551 38.867 39.000 -1.139 0.000 1.138 48 F HN 0.276 nan 8.300 nan 0.000 0.602 49 D N 1.329 121.651 120.400 -0.130 0.000 2.994 49 D HA 0.056 4.698 4.640 0.002 0.000 0.240 49 D C -0.473 175.865 176.300 0.063 0.000 1.195 49 D CA -0.316 53.664 54.000 -0.032 0.000 0.957 49 D CB -1.214 39.601 40.800 0.024 0.000 1.105 49 D HN -0.044 nan 8.370 nan 0.000 0.477 50 F N 1.176 121.162 119.950 0.060 0.000 2.518 50 F HA 0.098 4.626 4.527 0.002 0.000 0.359 50 F C 2.049 177.886 175.800 0.061 0.000 1.118 50 F CA -1.088 56.914 58.000 0.003 0.000 1.287 50 F CB 0.980 39.901 39.000 -0.133 0.000 1.132 50 F HN 0.184 nan 8.300 nan 0.000 0.587 51 S N 0.410 116.262 115.700 0.253 0.000 2.577 51 S HA 0.315 4.786 4.470 0.002 0.000 0.219 51 S C 0.002 174.694 174.600 0.154 0.000 0.962 51 S CA 0.066 58.364 58.200 0.164 0.000 0.921 51 S CB -0.889 62.378 63.200 0.111 0.000 0.789 51 S HN 0.419 nan 8.310 nan 0.000 0.497 52 V N -0.221 119.811 119.914 0.197 0.000 2.919 52 V HA 0.875 4.996 4.120 0.002 0.000 0.316 52 V C 0.044 176.301 176.094 0.271 0.000 1.077 52 V CA -0.631 61.775 62.300 0.176 0.000 0.977 52 V CB 1.425 33.319 31.823 0.119 0.000 1.039 52 V HN 0.372 nan 8.190 nan 0.000 0.441 53 S N 2.064 117.849 115.700 0.143 0.000 2.632 53 S HA 0.505 4.976 4.470 0.002 0.000 0.267 53 S C 0.373 174.849 174.600 -0.207 0.000 1.276 53 S CA 0.125 58.355 58.200 0.051 0.000 0.998 53 S CB 1.300 64.503 63.200 0.005 0.000 0.953 53 S HN 1.494 nan 8.310 nan 0.000 0.547 54 S N 1.764 117.163 115.700 -0.502 0.000 2.600 54 S HA 0.423 4.894 4.470 0.002 0.000 0.265 54 S C -2.159 172.164 174.600 -0.462 0.000 1.325 54 S CA -1.252 56.350 58.200 -0.997 0.000 1.002 54 S CB -0.347 62.532 63.200 -0.536 0.000 0.921 54 S HN 0.776 nan 8.310 nan 0.000 0.554 55 P HA 0.256 nan 4.420 nan 0.000 0.274 55 P C -1.448 175.381 177.300 -0.785 0.000 1.231 55 P CA -0.165 62.576 63.100 -0.599 0.000 0.790 55 P CB 0.239 31.711 31.700 -0.380 0.000 0.951 56 Y N 0.110 120.109 120.300 -0.502 0.000 2.509 56 Y HA 0.506 5.058 4.550 0.003 0.000 0.341 56 Y C 0.056 175.405 175.900 -0.918 0.000 1.038 56 Y CA -0.400 57.391 58.100 -0.515 0.000 1.089 56 Y CB 1.434 39.810 38.460 -0.140 0.000 1.241 56 Y HN 0.283 nan 8.280 nan 0.000 0.468 57 Y N -0.159 119.949 120.300 -0.321 0.000 2.512 57 Y HA 0.450 5.000 4.550 0.001 0.000 0.348 57 Y C -0.496 175.055 175.900 -0.582 0.000 0.990 57 Y CA -1.472 56.309 58.100 -0.531 0.000 1.033 57 Y CB 2.056 39.905 38.460 -1.019 0.000 1.259 57 Y HN 0.543 nan 8.280 nan 0.000 0.461 58 E N 2.366 122.499 120.200 -0.111 0.000 2.212 58 E HA 0.430 4.782 4.350 0.002 0.000 0.268 58 E C -1.605 175.080 176.600 0.140 0.000 0.902 58 E CA -0.919 55.408 56.400 -0.121 0.000 0.779 58 E CB 2.895 32.528 29.700 -0.111 0.000 1.172 58 E HN 0.687 nan 8.360 nan 0.000 0.409 59 W N 3.399 124.629 121.300 -0.116 0.000 3.097 59 W HA 0.345 5.006 4.660 0.003 0.000 0.335 59 W C -3.137 173.187 176.519 -0.326 0.000 1.114 59 W CA -2.356 54.932 57.345 -0.095 0.000 1.231 59 W CB 2.135 31.722 29.460 0.212 0.000 1.388 59 W HN 0.420 nan 8.180 nan 0.000 0.485 60 P HA 0.205 nan 4.420 nan 0.000 0.271 60 P C -0.619 176.222 177.300 -0.766 0.000 1.216 60 P CA 0.263 62.724 63.100 -1.065 0.000 0.776 60 P CB 1.291 32.081 31.700 -1.518 0.000 0.881 61 I N 3.258 123.542 120.570 -0.476 0.000 2.433 61 I HA 0.362 4.533 4.170 0.002 0.000 0.292 61 I C -1.204 174.778 176.117 -0.224 0.000 1.001 61 I CA -1.053 60.031 61.300 -0.359 0.000 1.119 61 I CB 0.893 38.572 38.000 -0.535 0.000 1.289 61 I HN 0.100 nan 8.210 nan 0.000 0.438 62 L N 6.280 127.466 121.223 -0.062 0.000 2.325 62 L HA 0.376 4.717 4.340 0.002 0.000 0.278 62 L C 1.343 178.365 176.870 0.253 0.000 1.023 62 L CA -0.496 54.392 54.840 0.081 0.000 0.811 62 L CB 1.987 44.084 42.059 0.063 0.000 1.249 62 L HN 0.752 nan 8.230 nan 0.000 0.431 63 S N -0.885 114.951 115.700 0.225 0.000 2.481 63 S HA -0.132 4.340 4.470 0.002 0.000 0.231 63 S C 1.663 176.321 174.600 0.096 0.000 0.996 63 S CA 0.786 59.080 58.200 0.156 0.000 0.942 63 S CB -0.233 62.992 63.200 0.041 0.000 0.768 63 S HN 0.790 nan 8.310 nan 0.000 0.520 64 S N 0.604 116.355 115.700 0.086 0.000 2.515 64 S HA 0.321 4.792 4.470 0.002 0.000 0.231 64 S C 1.794 176.436 174.600 0.069 0.000 0.987 64 S CA 0.661 58.896 58.200 0.059 0.000 0.936 64 S CB -0.952 62.279 63.200 0.051 0.000 0.766 64 S HN 1.482 nan 8.310 nan 0.000 0.528 65 G N 0.702 109.564 108.800 0.103 0.000 2.176 65 G HA2 -0.207 3.754 3.960 0.002 0.000 0.253 65 G HA3 -0.207 3.754 3.960 0.002 0.000 0.253 65 G C -0.339 174.611 174.900 0.083 0.000 0.979 65 G CA 0.170 45.332 45.100 0.103 0.000 0.641 65 G HN 0.552 nan 8.290 nan 0.000 0.530 66 D N -0.137 120.307 120.400 0.074 0.000 2.329 66 D HA 0.516 5.157 4.640 0.002 0.000 0.246 66 D C 0.740 177.093 176.300 0.088 0.000 1.111 66 D CA -0.284 53.755 54.000 0.066 0.000 0.941 66 D CB 1.671 42.500 40.800 0.049 0.000 1.169 66 D HN 0.098 nan 8.370 nan 0.000 0.441 67 V N 1.965 121.942 119.914 0.106 0.000 2.546 67 V HA -0.016 4.105 4.120 0.002 0.000 0.284 67 V C -0.072 176.118 176.094 0.161 0.000 1.050 67 V CA -0.560 61.849 62.300 0.182 0.000 0.981 67 V CB 0.631 32.576 31.823 0.204 0.000 0.990 67 V HN 0.395 nan 8.190 nan 0.000 0.474 68 Y N 4.301 124.606 120.300 0.007 0.000 2.620 68 Y HA 0.143 4.694 4.550 0.002 0.000 0.330 68 Y C 1.239 177.152 175.900 0.021 0.000 1.186 68 Y CA 0.736 58.731 58.100 -0.174 0.000 1.467 68 Y CB 0.964 39.012 38.460 -0.686 0.000 1.262 68 Y HN 0.702 nan 8.280 nan 0.000 0.550 69 S N 3.201 118.485 115.700 -0.693 0.000 2.900 69 S HA 0.613 5.084 4.470 0.002 0.000 0.253 69 S C 0.267 174.523 174.600 -0.572 0.000 1.029 69 S CA 0.025 57.976 58.200 -0.415 0.000 1.096 69 S CB -0.239 62.864 63.200 -0.161 0.000 1.067 69 S HN 1.594 nan 8.310 nan 0.000 0.610 70 G N -0.506 107.585 108.800 -1.182 0.000 2.381 70 G HA2 0.466 4.427 3.960 0.002 0.000 0.672 70 G HA3 0.466 4.427 3.960 0.002 0.000 0.672 70 G C 0.166 174.872 174.900 -0.324 0.000 1.324 70 G CA -0.181 44.613 45.100 -0.510 0.000 0.975 70 G HN 1.952 nan 8.290 nan 0.000 0.593 71 G N -1.128 107.676 108.800 0.006 0.000 2.681 71 G HA2 0.290 4.251 3.960 0.002 0.000 0.220 71 G HA3 0.290 4.251 3.960 0.002 0.000 0.220 71 G C 0.614 175.651 174.900 0.229 0.000 1.353 71 G CA 0.856 46.007 45.100 0.085 0.000 0.872 71 G HN 2.365 nan 8.290 nan 0.000 0.557 72 S N 1.454 117.250 115.700 0.161 0.000 2.525 72 S HA 0.428 4.899 4.470 0.002 0.000 0.285 72 S C -0.009 174.702 174.600 0.185 0.000 1.283 72 S CA 0.142 58.436 58.200 0.156 0.000 1.072 72 S CB 0.849 64.103 63.200 0.089 0.000 0.867 72 S HN 0.659 nan 8.310 nan 0.000 0.492 73 P HA 0.226 nan 4.420 nan 0.000 0.249 73 P C 0.924 178.119 177.300 -0.175 0.000 1.229 73 P CA 0.585 63.511 63.100 -0.290 0.000 0.788 73 P CB -0.581 30.748 31.700 -0.619 0.000 1.072 74 G N 0.767 109.551 108.800 -0.027 0.000 2.698 74 G HA2 -0.153 3.809 3.960 0.002 0.000 0.233 74 G HA3 -0.153 3.809 3.960 0.002 0.000 0.233 74 G C 0.772 175.703 174.900 0.052 0.000 1.352 74 G CA -0.121 44.986 45.100 0.011 0.000 0.879 74 G HN 0.336 nan 8.290 nan 0.000 0.567 75 A N -0.842 122.032 122.820 0.090 0.000 2.220 75 A HA 0.449 4.771 4.320 0.002 0.000 0.211 75 A C 0.681 178.337 177.584 0.119 0.000 1.176 75 A CA 1.523 53.668 52.037 0.180 0.000 0.834 75 A CB 0.079 19.171 19.000 0.153 0.000 0.868 75 A HN 0.632 nan 8.150 nan 0.000 0.488 76 D N 0.277 120.694 120.400 0.029 0.000 2.217 76 D HA 0.607 5.248 4.640 0.002 0.000 0.248 76 D C -0.082 176.099 176.300 -0.199 0.000 1.008 76 D CA -0.109 53.865 54.000 -0.042 0.000 0.914 76 D CB 1.072 41.879 40.800 0.012 0.000 1.182 76 D HN 0.017 nan 8.370 nan 0.000 0.451 77 R N 0.052 120.393 120.500 -0.265 0.000 2.707 77 R HA 0.493 4.834 4.340 0.002 0.000 0.272 77 R C -0.854 175.218 176.300 -0.380 0.000 1.011 77 R CA -0.942 54.943 56.100 -0.358 0.000 0.893 77 R CB 1.600 31.649 30.300 -0.419 0.000 1.233 77 R HN 0.347 nan 8.270 nan 0.000 0.464 78 V N -1.213 118.537 119.914 -0.274 0.000 2.612 78 V HA 0.744 4.865 4.120 0.002 0.000 0.301 78 V C -0.161 175.815 176.094 -0.196 0.000 1.046 78 V CA -0.709 61.454 62.300 -0.229 0.000 0.946 78 V CB 1.968 33.738 31.823 -0.087 0.000 1.003 78 V HN 0.337 nan 8.190 nan 0.000 0.459 79 V N 5.948 125.668 119.914 -0.323 0.000 2.407 79 V HA 0.632 4.754 4.120 0.002 0.000 0.291 79 V C -0.324 175.607 176.094 -0.271 0.000 1.018 79 V CA -0.263 61.765 62.300 -0.453 0.000 0.842 79 V CB 0.841 32.192 31.823 -0.787 0.000 0.996 79 V HN 0.975 nan 8.190 nan 0.000 0.426 80 F N 3.343 123.225 119.950 -0.114 0.000 2.598 80 F HA 0.879 5.407 4.527 0.001 0.000 0.327 80 F C -0.097 175.786 175.800 0.140 0.000 1.057 80 F CA -1.022 56.955 58.000 -0.038 0.000 0.957 80 F CB 1.295 40.278 39.000 -0.028 0.000 1.278 80 F HN 0.472 nan 8.300 nan 0.000 0.484 81 N N -0.249 118.656 118.700 0.341 0.000 2.776 81 N HA 0.242 4.984 4.740 0.002 0.000 0.319 81 N C 0.433 176.218 175.510 0.459 0.000 1.316 81 N CA -0.426 52.791 53.050 0.279 0.000 0.890 81 N CB 0.162 38.744 38.487 0.157 0.000 1.165 81 N HN 0.758 nan 8.380 nan 0.000 0.596 82 E N -0.679 119.733 120.200 0.354 0.000 2.204 82 E HA -0.067 4.284 4.350 0.002 0.000 0.195 82 E C 0.267 177.110 176.600 0.405 0.000 0.990 82 E CA 1.334 57.990 56.400 0.426 0.000 0.821 82 E CB -0.473 29.404 29.700 0.295 0.000 0.750 82 E HN 0.686 nan 8.360 nan 0.000 0.477 83 N N 0.118 118.947 118.700 0.214 0.000 2.314 83 N HA 0.079 4.820 4.740 0.002 0.000 0.200 83 N C -0.395 175.028 175.510 -0.145 0.000 1.135 83 N CA 0.251 53.344 53.050 0.072 0.000 0.835 83 N CB -0.009 38.501 38.487 0.039 0.000 0.989 83 N HN 0.183 nan 8.380 nan 0.000 0.478 84 N N 0.891 119.435 118.700 -0.259 0.000 2.747 84 N HA -0.219 4.522 4.740 0.002 0.000 0.249 84 N C -1.160 174.184 175.510 -0.277 0.000 1.107 84 N CA 0.138 52.778 53.050 -0.684 0.000 0.707 84 N CB -0.480 37.145 38.487 -1.436 0.000 1.054 84 N HN 0.441 nan 8.380 nan 0.000 0.555 85 Q N 0.817 120.572 119.800 -0.076 0.000 2.241 85 Q HA 0.391 4.732 4.340 0.002 0.000 0.254 85 Q C -0.196 175.798 176.000 -0.009 0.000 0.917 85 Q CA -0.725 55.053 55.803 -0.043 0.000 0.919 85 Q CB 1.900 30.637 28.738 -0.000 0.000 1.237 85 Q HN 0.273 nan 8.270 nan 0.000 0.434 86 L N 1.781 122.974 121.223 -0.050 0.000 2.410 86 L HA 0.227 4.568 4.340 0.002 0.000 0.273 86 L C 0.368 177.147 176.870 -0.152 0.000 1.152 86 L CA 0.681 55.472 54.840 -0.081 0.000 0.855 86 L CB 0.787 42.789 42.059 -0.096 0.000 1.129 86 L HN 0.836 nan 8.230 nan 0.000 0.463 87 A N 3.606 126.229 122.820 -0.328 0.000 1.924 87 A HA 0.660 4.981 4.320 0.002 0.000 0.211 87 A C 0.938 178.131 177.584 -0.651 0.000 1.198 87 A CA 0.887 52.526 52.037 -0.664 0.000 0.657 87 A CB -0.520 17.627 19.000 -1.423 0.000 0.852 87 A HN 1.041 nan 8.150 nan 0.000 0.454 88 G N -2.647 105.798 108.800 -0.592 0.000 2.320 88 G HA2 0.448 4.409 3.960 0.002 0.000 0.296 88 G HA3 0.448 4.409 3.960 0.002 0.000 0.296 88 G C -1.884 172.748 174.900 -0.447 0.000 1.306 88 G CA 0.060 44.947 45.100 -0.355 0.000 0.836 88 G HN 0.594 nan 8.290 nan 0.000 0.517 89 V N 1.067 120.736 119.914 -0.408 0.000 2.531 89 V HA 0.732 4.853 4.120 0.002 0.000 0.301 89 V C 0.157 176.046 176.094 -0.343 0.000 1.034 89 V CA -0.472 61.556 62.300 -0.453 0.000 0.865 89 V CB 0.973 32.398 31.823 -0.663 0.000 0.995 89 V HN 0.995 nan 8.190 nan 0.000 0.424 90 I N 1.358 121.700 120.570 -0.381 0.000 3.174 90 I HA 0.977 5.149 4.170 0.002 0.000 0.313 90 I C -0.579 175.479 176.117 -0.098 0.000 1.155 90 I CA -0.566 60.548 61.300 -0.309 0.000 0.977 90 I CB 2.688 40.337 38.000 -0.585 0.000 1.248 90 I HN 0.564 nan 8.210 nan 0.000 0.453 91 T N -0.942 113.691 114.554 0.132 0.000 2.853 91 T HA 0.396 4.747 4.350 0.002 0.000 0.311 91 T C -0.068 174.787 174.700 0.260 0.000 1.307 91 T CA -0.380 61.846 62.100 0.209 0.000 1.019 91 T CB 1.322 70.266 68.868 0.127 0.000 1.264 91 T HN 0.739 nan 8.240 nan 0.000 0.497 92 H N 1.352 120.511 119.070 0.149 0.000 2.548 92 H HA 0.199 4.756 4.556 0.002 0.000 0.268 92 H C 0.744 176.077 175.328 0.008 0.000 0.975 92 H CA 0.576 56.576 56.048 -0.080 0.000 1.195 92 H CB 0.082 29.750 29.762 -0.158 0.000 1.397 92 H HN 0.485 nan 8.280 nan 0.000 0.572 93 T N 0.054 114.707 114.554 0.165 0.000 2.888 93 T HA 0.264 4.615 4.350 0.002 0.000 0.301 93 T C 1.190 175.949 174.700 0.097 0.000 1.001 93 T CA 0.812 62.977 62.100 0.109 0.000 1.147 93 T CB 0.651 69.574 68.868 0.092 0.000 0.931 93 T HN 0.586 nan 8.240 nan 0.000 0.541 94 G N 1.707 110.552 108.800 0.074 0.000 2.148 94 G HA2 -0.009 3.953 3.960 0.002 0.000 0.254 94 G HA3 -0.009 3.953 3.960 0.002 0.000 0.254 94 G C 0.095 175.043 174.900 0.080 0.000 0.981 94 G CA -0.085 45.056 45.100 0.068 0.000 0.670 94 G HN 1.178 nan 8.290 nan 0.000 0.528 95 A N -0.107 122.765 122.820 0.087 0.000 2.365 95 A HA 0.894 5.216 4.320 0.002 0.000 0.318 95 A C 0.436 178.052 177.584 0.053 0.000 1.091 95 A CA 0.585 52.677 52.037 0.092 0.000 0.763 95 A CB 1.243 20.325 19.000 0.136 0.000 1.248 95 A HN 1.775 nan 8.150 nan 0.000 0.442 96 S N 1.480 117.204 115.700 0.039 0.000 2.592 96 S HA 0.607 5.078 4.470 0.002 0.000 0.271 96 S C 1.071 175.665 174.600 -0.009 0.000 1.326 96 S CA 0.134 58.341 58.200 0.012 0.000 1.024 96 S CB 0.706 63.910 63.200 0.006 0.000 0.921 96 S HN 2.612 nan 8.310 nan 0.000 0.527 97 G N 2.584 111.363 108.800 -0.035 0.000 2.634 97 G HA2 -0.334 3.627 3.960 0.002 0.000 0.309 97 G HA3 -0.334 3.627 3.960 0.002 0.000 0.309 97 G C 0.313 175.131 174.900 -0.137 0.000 1.265 97 G CA 0.443 45.501 45.100 -0.070 0.000 0.998 97 G HN 0.791 nan 8.290 nan 0.000 0.551 98 N N 2.474 121.097 118.700 -0.129 0.000 2.276 98 N HA 0.091 4.832 4.740 0.002 0.000 0.212 98 N C 0.530 176.009 175.510 -0.051 0.000 1.127 98 N CA 0.011 52.927 53.050 -0.223 0.000 0.834 98 N CB -0.206 38.184 38.487 -0.161 0.000 1.014 98 N HN 0.443 nan 8.380 nan 0.000 0.491 99 N N 0.194 118.898 118.700 0.007 0.000 2.381 99 N HA 0.206 4.947 4.740 0.002 0.000 0.254 99 N C -0.448 175.064 175.510 0.004 0.000 1.264 99 N CA 0.400 53.493 53.050 0.071 0.000 0.942 99 N CB 0.593 39.139 38.487 0.098 0.000 1.190 99 N HN -0.095 nan 8.380 nan 0.000 0.495 100 F N -0.585 119.533 119.950 0.280 0.000 2.611 100 F HA 0.485 5.014 4.527 0.003 0.000 0.324 100 F C 0.320 176.342 175.800 0.370 0.000 1.061 100 F CA -0.860 57.295 58.000 0.258 0.000 0.954 100 F CB 1.508 40.690 39.000 0.304 0.000 1.301 100 F HN 0.113 nan 8.300 nan 0.000 0.482 101 V N -1.840 118.387 119.914 0.520 0.000 3.102 101 V HA 0.607 4.729 4.120 0.002 0.000 0.312 101 V C -0.696 175.473 176.094 0.124 0.000 1.135 101 V CA -1.034 61.506 62.300 0.401 0.000 1.022 101 V CB 1.762 33.726 31.823 0.236 0.000 1.056 101 V HN 0.759 nan 8.190 nan 0.000 0.436 102 E N 0.375 120.533 120.200 -0.069 0.000 2.349 102 E HA 0.365 4.717 4.350 0.002 0.000 0.265 102 E C -0.724 175.840 176.600 -0.060 0.000 1.064 102 E CA -0.492 55.742 56.400 -0.278 0.000 0.886 102 E CB 1.446 30.960 29.700 -0.311 0.000 1.036 102 E HN 0.868 nan 8.360 nan 0.000 0.413 103 c N 2.223 120.800 118.600 -0.039 0.000 2.652 103 c HA 0.204 4.776 4.570 0.002 0.000 0.412 103 c C 1.129 175.279 174.090 0.102 0.000 1.294 103 c CA -0.479 55.896 56.329 0.076 0.000 2.127 103 c CB -0.307 42.290 42.510 0.144 0.000 2.691 103 c HN 0.716 nan 8.230 nan 0.000 0.615 104 T N 0.000 114.607 114.554 0.088 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 68.886 68.868 0.030 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658