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 2hoh_1_C DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSAc 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 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 c N 2.635 121.226 118.600 -0.014 0.000 2.135 2 c HA 0.469 5.039 4.570 -0.000 0.000 0.345 2 c C 0.823 174.888 174.090 -0.040 0.000 1.067 2 c CA -0.436 55.889 56.329 -0.007 0.000 1.517 2 c CB -0.919 41.582 42.510 -0.015 0.000 1.923 2 c HN 0.553 nan 8.230 nan 0.000 0.466 3 D N 0.646 121.016 120.400 -0.050 0.000 2.183 3 D HA -0.027 4.613 4.640 -0.000 0.000 0.203 3 D C -0.168 175.827 176.300 -0.510 0.000 0.969 3 D CA 1.551 55.395 54.000 -0.260 0.000 0.842 3 D CB 0.272 40.931 40.800 -0.235 0.000 0.957 3 D HN 0.618 nan 8.370 nan 0.000 0.484 4 Y N -0.456 119.892 120.300 0.080 0.000 2.373 4 Y HA 0.309 4.859 4.550 -0.000 0.000 0.336 4 Y C -0.203 175.770 175.900 0.121 0.000 0.979 4 Y CA -0.769 57.389 58.100 0.096 0.000 1.080 4 Y CB 2.209 40.735 38.460 0.110 0.000 1.190 4 Y HN -0.424 nan 8.280 nan 0.000 0.446 5 T N 2.894 117.568 114.554 0.201 0.000 2.791 5 T HA 0.344 4.694 4.350 -0.000 0.000 0.288 5 T C -0.874 173.912 174.700 0.143 0.000 0.999 5 T CA -0.433 61.740 62.100 0.121 0.000 0.952 5 T CB 0.066 68.965 68.868 0.051 0.000 0.938 5 T HN 0.657 nan 8.240 nan 0.000 0.444 6 c N 4.201 122.894 118.600 0.156 0.000 2.206 6 c HA 0.728 5.298 4.570 -0.000 0.000 0.324 6 c C 1.722 175.868 174.090 0.093 0.000 1.120 6 c CA -0.105 56.316 56.329 0.153 0.000 1.546 6 c CB -1.033 41.623 42.510 0.245 0.000 2.023 6 c HN 1.269 nan 8.230 nan 0.000 0.448 7 G N 3.927 112.770 108.800 0.072 0.000 2.846 7 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.317 7 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.317 7 G C 1.217 176.131 174.900 0.024 0.000 1.210 7 G CA 1.107 46.237 45.100 0.050 0.000 0.972 7 G HN 1.239 nan 8.290 nan 0.000 0.567 8 S N 0.610 116.315 115.700 0.008 0.000 2.523 8 S HA 0.688 5.158 4.470 -0.000 0.000 0.217 8 S C 1.075 175.637 174.600 -0.065 0.000 0.996 8 S CA 1.247 59.435 58.200 -0.019 0.000 0.921 8 S CB 0.482 63.673 63.200 -0.015 0.000 0.829 8 S HN 2.083 nan 8.310 nan 0.000 0.495 9 A N 1.515 124.283 122.820 -0.087 0.000 2.409 9 A HA 0.540 4.860 4.320 -0.000 0.000 0.267 9 A C 0.164 177.540 177.584 -0.347 0.000 1.127 9 A CA -0.453 51.427 52.037 -0.262 0.000 0.795 9 A CB -0.269 18.570 19.000 -0.268 0.000 1.061 9 A HN 0.695 nan 8.150 nan 0.000 0.502 10 c N 4.907 123.259 118.600 -0.413 0.000 2.264 10 c HA 0.769 5.339 4.570 -0.000 0.000 0.324 10 c C -1.116 172.758 174.090 -0.359 0.000 1.267 10 c CA -0.718 55.453 56.329 -0.264 0.000 1.618 10 c CB -1.470 40.958 42.510 -0.137 0.000 2.278 10 c HN 0.676 nan 8.230 nan 0.000 0.499 11 Y N 3.951 124.301 120.300 0.084 0.000 2.429 11 Y HA 0.559 5.109 4.550 -0.000 0.000 0.342 11 Y C 0.806 176.787 175.900 0.135 0.000 1.004 11 Y CA -0.335 57.829 58.100 0.107 0.000 1.075 11 Y CB 1.882 40.417 38.460 0.124 0.000 1.214 11 Y HN 0.775 nan 8.280 nan 0.000 0.455 12 S N -0.276 115.589 115.700 0.274 0.000 2.713 12 S HA 0.318 4.788 4.470 -0.000 0.000 0.283 12 S C 0.831 175.564 174.600 0.222 0.000 1.161 12 S CA -0.464 57.845 58.200 0.182 0.000 0.999 12 S CB 1.501 64.765 63.200 0.108 0.000 1.039 12 S HN 0.606 nan 8.310 nan 0.000 0.548 13 S N 1.135 116.934 115.700 0.166 0.000 2.382 13 S HA -0.091 4.379 4.470 -0.000 0.000 0.228 13 S C 2.057 176.722 174.600 0.109 0.000 1.027 13 S CA 1.533 59.837 58.200 0.172 0.000 0.991 13 S CB -0.673 62.591 63.200 0.107 0.000 0.823 13 S HN 0.725 nan 8.310 nan 0.000 0.469 14 S N 1.609 117.360 115.700 0.084 0.000 2.368 14 S HA -0.112 4.358 4.470 -0.000 0.000 0.225 14 S C 1.525 176.163 174.600 0.064 0.000 1.030 14 S CA 1.116 59.351 58.200 0.059 0.000 0.999 14 S CB -0.429 62.801 63.200 0.050 0.000 0.844 14 S HN 0.477 nan 8.310 nan 0.000 0.459 15 D N 1.214 121.675 120.400 0.100 0.000 2.097 15 D HA -0.064 4.576 4.640 -0.000 0.000 0.195 15 D C 2.071 178.393 176.300 0.037 0.000 0.989 15 D CA 0.858 54.923 54.000 0.108 0.000 0.827 15 D CB -0.529 40.406 40.800 0.226 0.000 0.966 15 D HN 0.215 nan 8.370 nan 0.000 0.456 16 V N 0.938 120.858 119.914 0.011 0.000 2.343 16 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 16 V C 2.493 178.553 176.094 -0.057 0.000 1.051 16 V CA 1.594 63.840 62.300 -0.089 0.000 1.036 16 V CB -0.506 31.226 31.823 -0.151 0.000 0.654 16 V HN 0.127 nan 8.190 nan 0.000 0.451 17 S N -0.216 115.470 115.700 -0.022 0.000 2.368 17 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 17 S C 2.086 176.662 174.600 -0.041 0.000 1.030 17 S CA 1.937 60.115 58.200 -0.038 0.000 0.999 17 S CB -0.410 62.779 63.200 -0.018 0.000 0.844 17 S HN 0.685 nan 8.310 nan 0.000 0.459 18 T N 2.439 116.989 114.554 -0.007 0.000 2.737 18 T HA -0.009 4.341 4.350 -0.000 0.000 0.265 18 T C 2.209 176.924 174.700 0.025 0.000 1.038 18 T CA 1.220 63.325 62.100 0.008 0.000 1.144 18 T CB -0.556 68.335 68.868 0.038 0.000 0.866 18 T HN 0.456 nan 8.240 nan 0.000 0.434 19 A N 1.362 124.219 122.820 0.062 0.000 1.883 19 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 19 A C 2.299 179.928 177.584 0.075 0.000 1.186 19 A CA 2.086 54.236 52.037 0.188 0.000 0.624 19 A CB -0.877 18.215 19.000 0.155 0.000 0.822 19 A HN 0.587 nan 8.150 nan 0.000 0.444 20 Q N -0.540 119.231 119.800 -0.048 0.000 2.061 20 Q HA -0.158 4.181 4.340 -0.000 0.000 0.204 20 Q C 2.184 177.944 176.000 -0.400 0.000 0.984 20 Q CA 1.821 57.492 55.803 -0.221 0.000 0.846 20 Q CB -0.380 28.247 28.738 -0.186 0.000 0.902 20 Q HN 0.593 nan 8.270 nan 0.000 0.421 21 A N 0.762 123.431 122.820 -0.251 0.000 1.908 21 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 21 A C 2.283 179.708 177.584 -0.265 0.000 1.181 21 A CA 1.794 53.697 52.037 -0.223 0.000 0.627 21 A CB -0.989 17.932 19.000 -0.131 0.000 0.818 21 A HN 0.586 nan 8.150 nan 0.000 0.445 22 A N -0.566 122.096 122.820 -0.264 0.000 1.873 22 A HA 0.152 4.471 4.320 -0.000 0.000 0.215 22 A C 2.423 179.559 177.584 -0.746 0.000 1.186 22 A CA 1.907 53.764 52.037 -0.300 0.000 0.616 22 A CB -1.372 17.611 19.000 -0.028 0.000 0.823 22 A HN 0.713 nan 8.150 nan 0.000 0.442 23 G N -1.884 106.128 108.800 -1.314 0.000 2.402 23 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 23 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 23 G C 1.574 175.980 174.900 -0.823 0.000 1.162 23 G CA 1.232 45.289 45.100 -1.739 0.000 0.777 23 G HN 0.545 nan 8.290 nan 0.000 0.539 24 Y N 1.487 121.189 120.300 -0.997 0.000 2.181 24 Y HA -0.085 4.465 4.550 -0.000 0.000 0.288 24 Y C 2.781 178.460 175.900 -0.368 0.000 1.146 24 Y CA 2.064 59.695 58.100 -0.780 0.000 1.164 24 Y CB -0.120 37.852 38.460 -0.814 0.000 0.982 24 Y HN 0.166 nan 8.280 nan 0.000 0.515 25 K N 0.489 120.675 120.400 -0.355 0.000 2.032 25 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 25 K C 1.985 178.404 176.600 -0.303 0.000 1.048 25 K CA 1.962 58.084 56.287 -0.276 0.000 0.927 25 K CB -0.695 31.697 32.500 -0.181 0.000 0.712 25 K HN 0.464 nan 8.250 nan 0.000 0.441 26 L N -0.582 120.461 121.223 -0.301 0.000 2.017 26 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 26 L C 2.516 179.270 176.870 -0.193 0.000 1.073 26 L CA 1.740 56.463 54.840 -0.194 0.000 0.745 26 L CB -0.636 41.341 42.059 -0.137 0.000 0.894 26 L HN 0.414 nan 8.230 nan 0.000 0.432 27 H N 0.237 119.105 119.070 -0.337 0.000 2.352 27 H HA -0.244 4.312 4.556 -0.000 0.000 0.299 27 H C 2.170 177.250 175.328 -0.414 0.000 1.097 27 H CA 2.153 57.984 56.048 -0.361 0.000 1.311 27 H CB 0.039 29.551 29.762 -0.417 0.000 1.377 27 H HN 0.315 nan 8.280 nan 0.000 0.504 28 E N -0.492 119.257 120.200 -0.752 0.000 2.153 28 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 28 E C 1.026 177.389 176.600 -0.396 0.000 0.988 28 E CA 1.386 57.398 56.400 -0.646 0.000 0.811 28 E CB 0.039 29.408 29.700 -0.551 0.000 0.746 28 E HN 0.578 nan 8.360 nan 0.000 0.466 29 D N -1.061 119.157 120.400 -0.303 0.000 2.347 29 D HA 0.041 4.681 4.640 -0.000 0.000 0.213 29 D C 1.040 177.243 176.300 -0.161 0.000 0.985 29 D CA 1.012 54.899 54.000 -0.189 0.000 0.879 29 D CB 0.483 41.202 40.800 -0.135 0.000 0.919 29 D HN 0.375 nan 8.370 nan 0.000 0.526 30 G N 1.183 109.863 108.800 -0.201 0.000 2.137 30 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.237 30 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.237 30 G C -0.041 174.829 174.900 -0.050 0.000 1.002 30 G CA -0.070 44.953 45.100 -0.129 0.000 0.702 30 G HN 0.348 nan 8.290 nan 0.000 0.515 31 E N 0.055 120.232 120.200 -0.039 0.000 2.212 31 E HA 0.713 5.063 4.350 -0.000 0.000 0.270 31 E C 0.372 177.024 176.600 0.086 0.000 0.956 31 E CA -0.098 56.314 56.400 0.019 0.000 0.825 31 E CB 1.665 31.370 29.700 0.008 0.000 1.167 31 E HN 0.429 nan 8.360 nan 0.000 0.400 32 T N -2.154 112.479 114.554 0.131 0.000 2.883 32 T HA 0.716 5.066 4.350 -0.000 0.000 0.296 32 T C -0.583 174.260 174.700 0.239 0.000 1.117 32 T CA -0.883 61.350 62.100 0.222 0.000 1.006 32 T CB 1.289 70.271 68.868 0.191 0.000 1.191 32 T HN 0.337 nan 8.240 nan 0.000 0.508 33 V N -2.468 117.656 119.914 0.350 0.000 3.049 33 V HA 0.993 5.113 4.120 -0.000 0.000 0.309 33 V C 0.361 176.679 176.094 0.374 0.000 1.148 33 V CA -0.096 62.387 62.300 0.305 0.000 0.990 33 V CB 0.748 32.747 31.823 0.292 0.000 1.039 33 V HN 2.283 nan 8.190 nan 0.000 0.430 34 G N 2.215 111.168 108.800 0.255 0.000 2.746 34 G HA2 0.034 3.994 3.960 -0.000 0.000 0.685 34 G HA3 0.034 3.994 3.960 -0.000 0.000 0.685 34 G C 0.612 175.621 174.900 0.181 0.000 1.350 34 G CA 0.411 45.687 45.100 0.294 0.000 0.837 34 G HN 2.431 nan 8.290 nan 0.000 0.564 35 S N -0.630 115.160 115.700 0.150 0.000 2.474 35 S HA -0.038 4.432 4.470 -0.000 0.000 0.235 35 S C 1.358 175.964 174.600 0.010 0.000 0.997 35 S CA 1.532 59.776 58.200 0.073 0.000 0.949 35 S CB -0.035 63.205 63.200 0.067 0.000 0.766 35 S HN 0.652 nan 8.310 nan 0.000 0.517 36 N N 1.144 119.820 118.700 -0.041 0.000 2.235 36 N HA 0.191 4.931 4.740 -0.000 0.000 0.209 36 N C -0.614 174.667 175.510 -0.382 0.000 1.122 36 N CA 0.305 53.197 53.050 -0.264 0.000 0.845 36 N CB 0.512 38.778 38.487 -0.369 0.000 1.004 36 N HN 0.279 nan 8.380 nan 0.000 0.499 37 S N 1.159 116.776 115.700 -0.137 0.000 3.484 37 S HA -0.211 4.259 4.470 -0.000 0.000 0.384 37 S C -0.494 174.148 174.600 0.071 0.000 0.932 37 S CA 0.413 58.616 58.200 0.006 0.000 1.293 37 S CB -1.646 61.565 63.200 0.019 0.000 0.919 37 S HN 0.332 nan 8.310 nan 0.000 0.540 38 Y N 1.567 122.082 120.300 0.359 0.000 2.309 38 Y HA 0.423 4.972 4.550 -0.000 0.000 0.327 38 Y C -1.492 174.754 175.900 0.577 0.000 1.172 38 Y CA -2.016 56.340 58.100 0.428 0.000 1.280 38 Y CB 0.470 39.071 38.460 0.236 0.000 1.234 38 Y HN 0.156 nan 8.280 nan 0.000 0.512 39 P HA 0.152 nan 4.420 nan 0.000 0.284 39 P C -1.262 176.282 177.300 0.406 0.000 1.253 39 P CA -0.164 63.303 63.100 0.611 0.000 0.800 39 P CB 1.098 33.090 31.700 0.487 0.000 0.961 40 H N -0.388 118.877 119.070 0.326 0.000 2.731 40 H HA 0.514 5.070 4.556 -0.000 0.000 0.368 40 H C -0.271 175.192 175.328 0.226 0.000 1.168 40 H CA -1.233 54.954 56.048 0.233 0.000 1.181 40 H CB 0.936 30.739 29.762 0.068 0.000 1.743 40 H HN 0.113 nan 8.280 nan 0.000 0.547 41 K N 1.063 121.671 120.400 0.347 0.000 2.524 41 K HA -0.029 4.291 4.320 -0.000 0.000 0.279 41 K C -1.230 175.428 176.600 0.097 0.000 0.993 41 K CA 0.324 56.617 56.287 0.011 0.000 1.030 41 K CB 0.151 32.635 32.500 -0.027 0.000 0.891 41 K HN 0.590 nan 8.250 nan 0.000 0.488 42 Y N 3.594 123.766 120.300 -0.212 0.000 2.345 42 Y HA 0.187 4.737 4.550 -0.000 0.000 0.331 42 Y C 0.295 176.107 175.900 -0.146 0.000 0.959 42 Y CA -0.704 57.302 58.100 -0.156 0.000 1.204 42 Y CB 0.617 38.950 38.460 -0.212 0.000 1.135 42 Y HN 0.578 nan 8.280 nan 0.000 0.477 43 N N 3.778 122.040 118.700 -0.731 0.000 2.467 43 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 43 N C -0.023 175.157 175.510 -0.550 0.000 1.106 43 N CA 0.675 53.359 53.050 -0.610 0.000 0.892 43 N CB -0.189 37.877 38.487 -0.701 0.000 0.969 43 N HN 0.753 nan 8.380 nan 0.000 0.454 44 N N -0.171 117.961 118.700 -0.946 0.000 2.780 44 N HA -0.203 4.537 4.740 -0.000 0.000 0.247 44 N C -0.127 175.251 175.510 -0.220 0.000 1.076 44 N CA 0.138 52.928 53.050 -0.434 0.000 0.688 44 N CB -1.601 36.931 38.487 0.075 0.000 0.957 44 N HN 0.172 nan 8.380 nan 0.000 0.551 45 Y N 0.004 120.152 120.300 -0.253 0.000 2.333 45 Y HA -0.052 4.497 4.550 -0.000 0.000 0.290 45 Y C 2.019 177.834 175.900 -0.142 0.000 1.144 45 Y CA 1.290 59.309 58.100 -0.135 0.000 1.228 45 Y CB -0.125 38.289 38.460 -0.077 0.000 0.985 45 Y HN 0.303 nan 8.280 nan 0.000 0.542 46 E N -0.747 119.429 120.200 -0.040 0.000 2.347 46 E HA 0.106 4.456 4.350 -0.000 0.000 0.196 46 E C 1.712 178.019 176.600 -0.489 0.000 1.008 46 E CA 0.763 56.982 56.400 -0.301 0.000 0.852 46 E CB -0.366 29.001 29.700 -0.556 0.000 0.783 46 E HN 0.389 nan 8.360 nan 0.000 0.505 47 G N 0.688 109.279 108.800 -0.349 0.000 2.256 47 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.272 47 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.272 47 G C -0.339 174.328 174.900 -0.388 0.000 1.076 47 G CA -0.232 44.699 45.100 -0.282 0.000 0.882 47 G HN 0.130 nan 8.290 nan 0.000 0.497 48 F N 0.559 120.278 119.950 -0.385 0.000 2.529 48 F HA 0.278 4.805 4.527 -0.000 0.000 0.365 48 F C 0.961 176.329 175.800 -0.721 0.000 1.102 48 F CA -0.618 56.980 58.000 -0.670 0.000 1.271 48 F CB 0.675 38.945 39.000 -1.216 0.000 1.120 48 F HN 0.039 nan 8.300 nan 0.000 0.579 49 D N 4.146 124.403 120.400 -0.239 0.000 2.713 49 D HA 0.072 4.712 4.640 -0.000 0.000 0.229 49 D C -0.242 176.031 176.300 -0.045 0.000 1.136 49 D CA -0.025 53.906 54.000 -0.116 0.000 1.010 49 D CB -0.684 40.099 40.800 -0.029 0.000 1.084 49 D HN 0.049 nan 8.370 nan 0.000 0.495 50 F N 1.176 121.153 119.950 0.045 0.000 2.572 50 F HA -0.033 4.494 4.527 -0.000 0.000 0.370 50 F C 2.158 177.999 175.800 0.068 0.000 1.103 50 F CA -0.627 57.374 58.000 0.003 0.000 1.286 50 F CB 0.483 39.410 39.000 -0.122 0.000 1.105 50 F HN 0.037 nan 8.300 nan 0.000 0.583 51 S N 0.645 116.501 115.700 0.259 0.000 2.603 51 S HA 0.175 4.645 4.470 -0.000 0.000 0.220 51 S C 0.233 174.932 174.600 0.166 0.000 0.967 51 S CA 0.250 58.552 58.200 0.169 0.000 0.920 51 S CB -0.919 62.350 63.200 0.115 0.000 0.773 51 S HN 0.434 nan 8.310 nan 0.000 0.529 52 V N -1.827 118.217 119.914 0.216 0.000 2.919 52 V HA 0.741 4.861 4.120 -0.000 0.000 0.316 52 V C -0.070 176.186 176.094 0.269 0.000 1.077 52 V CA -0.984 61.426 62.300 0.184 0.000 0.977 52 V CB 1.465 33.365 31.823 0.129 0.000 1.039 52 V HN 0.150 nan 8.190 nan 0.000 0.441 53 S N 1.986 117.765 115.700 0.131 0.000 2.603 53 S HA 0.486 4.956 4.470 -0.000 0.000 0.268 53 S C 0.511 174.938 174.600 -0.287 0.000 1.317 53 S CA 0.014 58.224 58.200 0.016 0.000 1.012 53 S CB 1.103 64.298 63.200 -0.008 0.000 0.926 53 S HN 1.395 nan 8.310 nan 0.000 0.539 54 S N 2.460 117.806 115.700 -0.590 0.000 2.634 54 S HA 0.435 4.905 4.470 -0.000 0.000 0.261 54 S C -2.575 171.771 174.600 -0.423 0.000 1.271 54 S CA -1.118 56.471 58.200 -1.019 0.000 0.985 54 S CB -0.351 62.323 63.200 -0.877 0.000 0.968 54 S HN 0.545 nan 8.310 nan 0.000 0.568 55 P HA 0.246 nan 4.420 nan 0.000 0.275 55 P C -1.355 175.562 177.300 -0.638 0.000 1.227 55 P CA -0.150 62.649 63.100 -0.502 0.000 0.781 55 P CB 0.074 31.587 31.700 -0.311 0.000 0.906 56 Y N 1.324 121.348 120.300 -0.459 0.000 2.419 56 Y HA 0.491 5.041 4.550 -0.000 0.000 0.328 56 Y C 0.164 175.540 175.900 -0.874 0.000 1.162 56 Y CA -0.206 57.609 58.100 -0.476 0.000 1.174 56 Y CB 1.238 39.577 38.460 -0.202 0.000 1.228 56 Y HN 0.304 nan 8.280 nan 0.000 0.473 57 Y N -0.417 119.657 120.300 -0.378 0.000 2.457 57 Y HA 0.367 4.917 4.550 -0.000 0.000 0.343 57 Y C -0.628 174.869 175.900 -0.671 0.000 0.994 57 Y CA -1.537 56.232 58.100 -0.551 0.000 1.031 57 Y CB 1.907 39.840 38.460 -0.878 0.000 1.246 57 Y HN 0.544 nan 8.280 nan 0.000 0.449 58 E N 2.705 122.710 120.200 -0.325 0.000 2.204 58 E HA 0.356 4.706 4.350 -0.000 0.000 0.276 58 E C -1.415 175.170 176.600 -0.025 0.000 0.974 58 E CA -0.838 55.366 56.400 -0.327 0.000 0.815 58 E CB 2.502 31.962 29.700 -0.399 0.000 1.119 58 E HN 0.678 nan 8.360 nan 0.000 0.393 59 W N 3.953 125.120 121.300 -0.221 0.000 2.957 59 W HA 0.346 5.006 4.660 0.000 0.000 0.336 59 W C -3.058 173.265 176.519 -0.326 0.000 1.087 59 W CA -2.609 54.653 57.345 -0.139 0.000 1.235 59 W CB 2.085 31.639 29.460 0.157 0.000 1.399 59 W HN 0.419 nan 8.180 nan 0.000 0.480 60 P HA 0.154 nan 4.420 nan 0.000 0.271 60 P C -0.563 176.297 177.300 -0.734 0.000 1.216 60 P CA 0.372 62.842 63.100 -1.049 0.000 0.771 60 P CB 1.108 31.897 31.700 -1.518 0.000 0.864 61 I N 3.863 124.183 120.570 -0.417 0.000 2.406 61 I HA 0.317 4.487 4.170 -0.000 0.000 0.290 61 I C -1.046 174.979 176.117 -0.152 0.000 0.999 61 I CA -1.052 60.080 61.300 -0.281 0.000 1.124 61 I CB 0.758 38.489 38.000 -0.447 0.000 1.289 61 I HN 0.098 nan 8.210 nan 0.000 0.441 62 L N 6.847 128.068 121.223 -0.003 0.000 2.289 62 L HA 0.329 4.669 4.340 -0.000 0.000 0.285 62 L C 1.499 178.530 176.870 0.267 0.000 1.049 62 L CA -0.433 54.472 54.840 0.109 0.000 0.804 62 L CB 1.778 43.889 42.059 0.087 0.000 1.195 62 L HN 0.769 nan 8.230 nan 0.000 0.428 63 S N -0.170 115.681 115.700 0.251 0.000 2.442 63 S HA -0.171 4.299 4.470 -0.000 0.000 0.236 63 S C 1.728 176.372 174.600 0.074 0.000 1.007 63 S CA 1.047 59.331 58.200 0.141 0.000 0.965 63 S CB -0.306 62.897 63.200 0.005 0.000 0.773 63 S HN 0.808 nan 8.310 nan 0.000 0.504 64 S N 0.437 116.187 115.700 0.084 0.000 2.522 64 S HA 0.380 4.850 4.470 -0.000 0.000 0.227 64 S C 1.756 176.399 174.600 0.071 0.000 0.986 64 S CA 0.650 58.885 58.200 0.057 0.000 0.929 64 S CB -0.738 62.492 63.200 0.049 0.000 0.769 64 S HN 1.457 nan 8.310 nan 0.000 0.529 65 G N 0.867 109.734 108.800 0.112 0.000 2.217 65 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.246 65 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.246 65 G C -0.337 174.620 174.900 0.095 0.000 0.990 65 G CA 0.079 45.246 45.100 0.111 0.000 0.627 65 G HN 0.557 nan 8.290 nan 0.000 0.522 66 D N 0.488 120.939 120.400 0.085 0.000 2.362 66 D HA 0.426 5.066 4.640 -0.000 0.000 0.242 66 D C 0.751 177.110 176.300 0.099 0.000 1.132 66 D CA -0.072 53.973 54.000 0.076 0.000 0.907 66 D CB 1.819 42.653 40.800 0.057 0.000 1.195 66 D HN 0.127 nan 8.370 nan 0.000 0.429 67 V N 2.489 122.469 119.914 0.110 0.000 2.530 67 V HA -0.052 4.068 4.120 -0.000 0.000 0.282 67 V C 0.099 176.292 176.094 0.164 0.000 1.048 67 V CA -0.590 61.816 62.300 0.178 0.000 0.997 67 V CB 0.404 32.341 31.823 0.191 0.000 0.987 67 V HN 0.391 nan 8.190 nan 0.000 0.477 68 Y N 3.936 124.252 120.300 0.027 0.000 2.721 68 Y HA 0.027 4.577 4.550 -0.000 0.000 0.329 68 Y C 1.271 177.186 175.900 0.026 0.000 1.211 68 Y CA 1.116 59.134 58.100 -0.137 0.000 1.512 68 Y CB 0.919 39.014 38.460 -0.609 0.000 1.249 68 Y HN 0.644 nan 8.280 nan 0.000 0.549 69 S N 2.883 118.201 115.700 -0.636 0.000 2.733 69 S HA 0.334 4.804 4.470 -0.000 0.000 0.247 69 S C 0.813 175.114 174.600 -0.499 0.000 1.043 69 S CA 0.305 58.277 58.200 -0.381 0.000 1.066 69 S CB -0.177 62.936 63.200 -0.145 0.000 1.045 69 S HN 1.247 nan 8.310 nan 0.000 0.586 70 G N 0.024 108.217 108.800 -1.011 0.000 2.935 70 G HA2 0.013 3.973 3.960 -0.000 0.000 0.213 70 G HA3 0.013 3.973 3.960 -0.000 0.000 0.213 70 G C 0.585 175.369 174.900 -0.194 0.000 0.984 70 G CA 0.158 44.982 45.100 -0.460 0.000 0.790 70 G HN 0.671 nan 8.290 nan 0.000 0.538 71 G N 0.593 109.273 108.800 -0.200 0.000 2.928 71 G HA2 0.443 4.403 3.960 -0.000 0.000 0.163 71 G HA3 0.443 4.403 3.960 -0.000 0.000 0.163 71 G C 0.553 175.576 174.900 0.205 0.000 1.573 71 G CA 0.825 45.941 45.100 0.027 0.000 1.084 71 G HN 1.045 nan 8.290 nan 0.000 0.569 72 S N 1.270 117.068 115.700 0.164 0.000 2.510 72 S HA 0.304 4.774 4.470 -0.000 0.000 0.279 72 S C -0.712 174.012 174.600 0.207 0.000 1.284 72 S CA -0.944 57.354 58.200 0.164 0.000 1.059 72 S CB 1.249 64.504 63.200 0.091 0.000 0.901 72 S HN 0.347 nan 8.310 nan 0.000 0.491 73 P HA 0.214 nan 4.420 nan 0.000 0.231 73 P C 0.940 178.151 177.300 -0.148 0.000 1.168 73 P CA 0.774 63.740 63.100 -0.223 0.000 0.779 73 P CB -0.493 30.869 31.700 -0.562 0.000 0.844 74 G N 0.404 109.191 108.800 -0.022 0.000 2.642 74 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.231 74 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.231 74 G C 0.819 175.750 174.900 0.052 0.000 1.338 74 G CA -0.034 45.074 45.100 0.013 0.000 0.883 74 G HN 0.356 nan 8.290 nan 0.000 0.570 75 A N -0.959 121.916 122.820 0.091 0.000 2.115 75 A HA 0.415 4.735 4.320 -0.000 0.000 0.211 75 A C 0.763 178.441 177.584 0.156 0.000 1.169 75 A CA 1.629 53.778 52.037 0.186 0.000 0.787 75 A CB 0.025 19.118 19.000 0.156 0.000 0.858 75 A HN 0.666 nan 8.150 nan 0.000 0.474 76 D N 0.843 121.279 120.400 0.061 0.000 2.210 76 D HA 0.522 5.162 4.640 -0.000 0.000 0.249 76 D C -0.099 176.102 176.300 -0.165 0.000 1.062 76 D CA 0.051 54.041 54.000 -0.016 0.000 0.891 76 D CB 0.917 41.738 40.800 0.035 0.000 1.186 76 D HN 0.065 nan 8.370 nan 0.000 0.432 77 R N 0.426 120.789 120.500 -0.229 0.000 2.698 77 R HA 0.481 4.821 4.340 -0.000 0.000 0.275 77 R C -0.791 175.287 176.300 -0.369 0.000 1.001 77 R CA -0.990 54.911 56.100 -0.331 0.000 0.896 77 R CB 1.819 31.885 30.300 -0.391 0.000 1.218 77 R HN 0.344 nan 8.270 nan 0.000 0.462 78 V N -0.817 118.931 119.914 -0.277 0.000 2.483 78 V HA 0.677 4.796 4.120 -0.000 0.000 0.295 78 V C -0.086 175.860 176.094 -0.248 0.000 1.035 78 V CA -0.752 61.399 62.300 -0.248 0.000 0.896 78 V CB 1.902 33.671 31.823 -0.090 0.000 0.986 78 V HN 0.353 nan 8.190 nan 0.000 0.447 79 V N 6.667 126.348 119.914 -0.390 0.000 2.384 79 V HA 0.663 4.782 4.120 -0.000 0.000 0.287 79 V C -0.229 175.662 176.094 -0.338 0.000 1.020 79 V CA -0.251 61.733 62.300 -0.527 0.000 0.850 79 V CB 0.824 32.132 31.823 -0.858 0.000 0.987 79 V HN 0.980 nan 8.190 nan 0.000 0.436 80 F N 3.070 122.918 119.950 -0.171 0.000 2.593 80 F HA 0.865 5.392 4.527 -0.000 0.000 0.320 80 F C -0.296 175.549 175.800 0.075 0.000 1.060 80 F CA -1.278 56.672 58.000 -0.082 0.000 0.940 80 F CB 1.284 40.256 39.000 -0.047 0.000 1.268 80 F HN 0.483 nan 8.300 nan 0.000 0.475 81 N N -0.388 118.503 118.700 0.318 0.000 2.530 81 N HA 0.208 4.948 4.740 -0.000 0.000 0.283 81 N C 0.166 175.946 175.510 0.451 0.000 1.238 81 N CA -0.340 52.875 53.050 0.275 0.000 0.971 81 N CB 0.340 38.897 38.487 0.118 0.000 1.195 81 N HN 0.871 nan 8.380 nan 0.000 0.583 82 E N -1.439 118.992 120.200 0.386 0.000 2.516 82 E HA -0.056 4.294 4.350 -0.000 0.000 0.199 82 E C -0.105 176.706 176.600 0.352 0.000 1.069 82 E CA 0.563 57.239 56.400 0.459 0.000 0.876 82 E CB -0.395 29.556 29.700 0.418 0.000 0.843 82 E HN 0.399 nan 8.360 nan 0.000 0.530 83 N N 1.437 120.250 118.700 0.188 0.000 2.336 83 N HA -0.042 4.697 4.740 -0.000 0.000 0.189 83 N C -0.162 175.279 175.510 -0.116 0.000 1.113 83 N CA 0.323 53.404 53.050 0.052 0.000 0.858 83 N CB 0.071 38.575 38.487 0.029 0.000 0.970 83 N HN 0.186 nan 8.380 nan 0.000 0.471 84 N N 1.037 119.621 118.700 -0.194 0.000 2.780 84 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 84 N C -1.196 174.149 175.510 -0.275 0.000 1.102 84 N CA 0.563 53.250 53.050 -0.605 0.000 0.697 84 N CB -1.328 36.426 38.487 -1.223 0.000 1.028 84 N HN 0.424 nan 8.380 nan 0.000 0.554 85 Q N -0.003 119.753 119.800 -0.073 0.000 2.274 85 Q HA 0.487 4.827 4.340 -0.000 0.000 0.260 85 Q C -0.284 175.717 176.000 0.001 0.000 0.974 85 Q CA -1.085 54.693 55.803 -0.042 0.000 0.876 85 Q CB 1.797 30.532 28.738 -0.006 0.000 1.297 85 Q HN 0.303 nan 8.270 nan 0.000 0.446 86 L N 1.620 122.822 121.223 -0.034 0.000 2.360 86 L HA 0.269 4.609 4.340 -0.000 0.000 0.276 86 L C 0.287 177.094 176.870 -0.105 0.000 1.121 86 L CA 0.662 55.468 54.840 -0.057 0.000 0.845 86 L CB 0.763 42.779 42.059 -0.072 0.000 1.143 86 L HN 0.862 nan 8.230 nan 0.000 0.452 87 A N 3.683 126.354 122.820 -0.248 0.000 1.924 87 A HA 0.680 5.000 4.320 -0.000 0.000 0.211 87 A C 0.906 178.259 177.584 -0.386 0.000 1.198 87 A CA 0.831 52.583 52.037 -0.476 0.000 0.657 87 A CB -0.410 17.895 19.000 -1.158 0.000 0.852 87 A HN 0.984 nan 8.150 nan 0.000 0.454 88 G N -2.480 106.072 108.800 -0.414 0.000 2.322 88 G HA2 0.451 4.411 3.960 -0.000 0.000 0.295 88 G HA3 0.451 4.411 3.960 -0.000 0.000 0.295 88 G C -1.864 172.793 174.900 -0.406 0.000 1.369 88 G CA -0.021 44.916 45.100 -0.271 0.000 0.821 88 G HN 0.542 nan 8.290 nan 0.000 0.536 89 V N 1.310 120.980 119.914 -0.406 0.000 2.407 89 V HA 0.666 4.786 4.120 -0.000 0.000 0.291 89 V C 0.366 176.247 176.094 -0.355 0.000 1.018 89 V CA -0.525 61.502 62.300 -0.455 0.000 0.842 89 V CB 0.764 32.204 31.823 -0.638 0.000 0.996 89 V HN 0.885 nan 8.190 nan 0.000 0.426 90 I N 1.541 121.870 120.570 -0.401 0.000 3.067 90 I HA 0.974 5.144 4.170 -0.000 0.000 0.312 90 I C -0.409 175.640 176.117 -0.112 0.000 1.073 90 I CA -0.551 60.550 61.300 -0.333 0.000 1.016 90 I CB 2.659 40.296 38.000 -0.606 0.000 1.227 90 I HN 0.545 nan 8.210 nan 0.000 0.456 91 T N -0.653 113.971 114.554 0.116 0.000 2.889 91 T HA 0.375 4.725 4.350 -0.000 0.000 0.315 91 T C 0.078 174.904 174.700 0.210 0.000 1.291 91 T CA -0.402 61.804 62.100 0.176 0.000 1.028 91 T CB 1.242 70.184 68.868 0.123 0.000 1.235 91 T HN 0.732 nan 8.240 nan 0.000 0.491 92 H N 1.649 120.802 119.070 0.138 0.000 2.512 92 H HA 0.142 4.698 4.556 -0.000 0.000 0.279 92 H C 0.759 176.088 175.328 0.002 0.000 0.999 92 H CA 0.674 56.680 56.048 -0.070 0.000 1.283 92 H CB 0.086 29.757 29.762 -0.152 0.000 1.421 92 H HN 0.495 nan 8.280 nan 0.000 0.554 93 T N 0.526 115.175 114.554 0.158 0.000 2.829 93 T HA 0.229 4.578 4.350 -0.000 0.000 0.293 93 T C 1.245 176.000 174.700 0.093 0.000 0.970 93 T CA 0.910 63.074 62.100 0.105 0.000 1.168 93 T CB 0.363 69.287 68.868 0.094 0.000 0.911 93 T HN 0.634 nan 8.240 nan 0.000 0.535 94 G N 2.332 111.175 108.800 0.071 0.000 2.176 94 G HA2 -0.085 3.874 3.960 -0.000 0.000 0.253 94 G HA3 -0.085 3.874 3.960 -0.000 0.000 0.253 94 G C 0.198 175.140 174.900 0.069 0.000 0.979 94 G CA -0.158 44.980 45.100 0.064 0.000 0.641 94 G HN 1.172 nan 8.290 nan 0.000 0.530 95 A N 0.596 123.463 122.820 0.079 0.000 2.274 95 A HA 0.786 5.106 4.320 -0.000 0.000 0.309 95 A C 0.742 178.355 177.584 0.048 0.000 1.226 95 A CA 0.748 52.833 52.037 0.079 0.000 0.853 95 A CB 0.690 19.755 19.000 0.108 0.000 1.146 95 A HN 1.840 nan 8.150 nan 0.000 0.518 96 S N 1.871 117.594 115.700 0.038 0.000 2.562 96 S HA 0.461 4.930 4.470 -0.000 0.000 0.281 96 S C 1.140 175.748 174.600 0.012 0.000 1.333 96 S CA 0.208 58.420 58.200 0.020 0.000 1.052 96 S CB 0.777 63.986 63.200 0.016 0.000 0.884 96 S HN 2.489 nan 8.310 nan 0.000 0.506 97 G N 1.855 110.653 108.800 -0.004 0.000 2.168 97 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.257 97 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.257 97 G C 0.379 175.259 174.900 -0.033 0.000 0.997 97 G CA 0.286 45.377 45.100 -0.015 0.000 0.708 97 G HN 1.511 nan 8.290 nan 0.000 0.520 98 N N -1.456 117.218 118.700 -0.043 0.000 2.747 98 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 98 N C 0.608 176.096 175.510 -0.037 0.000 1.107 98 N CA 0.849 53.835 53.050 -0.106 0.000 0.707 98 N CB -0.831 37.513 38.487 -0.239 0.000 1.054 98 N HN 0.637 nan 8.380 nan 0.000 0.555 99 N N -0.429 118.278 118.700 0.012 0.000 2.460 99 N HA 0.432 5.172 4.740 -0.000 0.000 0.296 99 N C -0.211 175.238 175.510 -0.102 0.000 1.319 99 N CA 0.480 53.537 53.050 0.012 0.000 0.945 99 N CB 0.100 38.645 38.487 0.095 0.000 1.096 99 N HN 0.085 nan 8.380 nan 0.000 0.538 100 F N -0.438 119.653 119.950 0.235 0.000 2.561 100 F HA 0.505 5.032 4.527 0.000 0.000 0.321 100 F C 0.170 176.153 175.800 0.305 0.000 1.065 100 F CA -0.864 57.266 58.000 0.217 0.000 0.934 100 F CB 1.518 40.684 39.000 0.277 0.000 1.215 100 F HN 0.073 nan 8.300 nan 0.000 0.471 101 V N -2.358 117.850 119.914 0.491 0.000 3.040 101 V HA 0.969 5.089 4.120 -0.000 0.000 0.312 101 V C -0.512 175.728 176.094 0.243 0.000 1.115 101 V CA -1.112 61.425 62.300 0.395 0.000 0.998 101 V CB 0.724 32.680 31.823 0.221 0.000 1.042 101 V HN 0.889 nan 8.190 nan 0.000 0.433 102 E N -0.073 120.219 120.200 0.153 0.000 2.343 102 E HA 0.524 4.874 4.350 -0.000 0.000 0.269 102 E C -0.249 176.357 176.600 0.009 0.000 1.047 102 E CA -0.252 56.095 56.400 -0.088 0.000 0.874 102 E CB 1.065 30.700 29.700 -0.109 0.000 1.033 102 E HN 1.079 nan 8.360 nan 0.000 0.409 103 c N 2.652 121.250 118.600 -0.003 0.000 2.435 103 c HA 0.677 5.247 4.570 -0.000 0.000 0.375 103 c C 1.259 175.426 174.090 0.129 0.000 1.281 103 c CA -0.021 56.362 56.329 0.091 0.000 1.963 103 c CB -0.091 42.496 42.510 0.128 0.000 2.490 103 c HN 0.912 nan 8.230 nan 0.000 0.557 104 T N 0.000 114.617 114.554 0.106 0.000 3.816 104 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 104 T CA 0.000 62.141 62.100 0.068 0.000 1.349 104 T CB 0.000 68.894 68.868 0.044 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658