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 1rgc_1_B 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 -0.030 0.000 1.274 1 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 2 c N 1.273 119.852 118.600 -0.035 0.000 2.536 2 c HA 0.435 5.006 4.570 0.001 0.000 0.396 2 c C 1.297 175.348 174.090 -0.065 0.000 1.279 2 c CA -0.257 56.056 56.329 -0.027 0.000 2.148 2 c CB 0.211 42.708 42.510 -0.021 0.000 2.584 2 c HN 0.870 nan 8.230 nan 0.000 0.579 3 D N -0.087 120.273 120.400 -0.066 0.000 2.194 3 D HA 0.011 4.652 4.640 0.001 0.000 0.204 3 D C -0.303 175.654 176.300 -0.572 0.000 0.964 3 D CA 1.604 55.438 54.000 -0.277 0.000 0.846 3 D CB 0.175 40.843 40.800 -0.219 0.000 0.962 3 D HN 0.675 nan 8.370 nan 0.000 0.490 4 Y N -0.451 119.882 120.300 0.055 0.000 2.406 4 Y HA 0.328 4.878 4.550 0.000 0.000 0.340 4 Y C -0.250 175.697 175.900 0.078 0.000 0.975 4 Y CA -0.798 57.342 58.100 0.067 0.000 1.056 4 Y CB 2.252 40.767 38.460 0.091 0.000 1.210 4 Y HN -0.420 nan 8.280 nan 0.000 0.448 5 T N 2.617 117.273 114.554 0.170 0.000 2.833 5 T HA 0.345 4.695 4.350 0.001 0.000 0.297 5 T C -0.936 173.827 174.700 0.104 0.000 1.015 5 T CA -0.473 61.681 62.100 0.089 0.000 0.963 5 T CB 0.005 68.888 68.868 0.026 0.000 0.955 5 T HN 0.644 nan 8.240 nan 0.000 0.449 6 c N 4.067 122.733 118.600 0.111 0.000 2.206 6 c HA 0.757 5.328 4.570 0.001 0.000 0.324 6 c C 1.717 175.846 174.090 0.065 0.000 1.120 6 c CA -0.092 56.307 56.329 0.116 0.000 1.546 6 c CB -1.000 41.628 42.510 0.198 0.000 2.023 6 c HN 1.275 nan 8.230 nan 0.000 0.448 7 G N 4.182 113.014 108.800 0.052 0.000 2.601 7 G HA2 -0.312 3.649 3.960 0.001 0.000 0.306 7 G HA3 -0.312 3.649 3.960 0.001 0.000 0.306 7 G C 1.150 176.055 174.900 0.010 0.000 1.172 7 G CA 0.735 45.856 45.100 0.036 0.000 0.966 7 G HN 0.649 nan 8.290 nan 0.000 0.542 8 S N 1.626 117.323 115.700 -0.005 0.000 2.517 8 S HA 0.201 4.671 4.470 0.001 0.000 0.214 8 S C 0.667 175.221 174.600 -0.076 0.000 0.991 8 S CA 0.076 58.258 58.200 -0.030 0.000 0.906 8 S CB 0.130 63.316 63.200 -0.023 0.000 0.789 8 S HN 0.593 nan 8.310 nan 0.000 0.513 9 N N 1.682 120.321 118.700 -0.101 0.000 2.497 9 N HA 0.182 4.923 4.740 0.001 0.000 0.271 9 N C -0.858 174.418 175.510 -0.391 0.000 1.142 9 N CA -0.028 52.863 53.050 -0.265 0.000 0.965 9 N CB 1.008 39.329 38.487 -0.277 0.000 1.077 9 N HN 0.174 nan 8.380 nan 0.000 0.462 10 c N 4.705 123.016 118.600 -0.482 0.000 2.264 10 c HA 0.550 5.120 4.570 0.001 0.000 0.324 10 c C -1.091 172.728 174.090 -0.452 0.000 1.267 10 c CA -0.556 55.570 56.329 -0.339 0.000 1.618 10 c CB -1.726 40.679 42.510 -0.174 0.000 2.278 10 c HN 0.571 nan 8.230 nan 0.000 0.499 11 Y N 3.537 123.879 120.300 0.070 0.000 2.446 11 Y HA 0.568 5.118 4.550 0.000 0.000 0.345 11 Y C 0.637 176.609 175.900 0.120 0.000 0.984 11 Y CA -0.444 57.709 58.100 0.088 0.000 1.058 11 Y CB 1.815 40.331 38.460 0.093 0.000 1.220 11 Y HN 0.713 nan 8.280 nan 0.000 0.455 12 S N -0.315 115.544 115.700 0.265 0.000 2.687 12 S HA 0.327 4.797 4.470 0.001 0.000 0.283 12 S C 0.729 175.452 174.600 0.206 0.000 1.170 12 S CA -0.382 57.924 58.200 0.177 0.000 1.008 12 S CB 1.530 64.791 63.200 0.101 0.000 1.026 12 S HN 0.623 nan 8.310 nan 0.000 0.541 13 S N 1.453 117.250 115.700 0.162 0.000 2.383 13 S HA -0.139 4.332 4.470 0.001 0.000 0.229 13 S C 2.209 176.862 174.600 0.090 0.000 1.030 13 S CA 1.642 59.939 58.200 0.161 0.000 1.002 13 S CB -0.808 62.456 63.200 0.107 0.000 0.829 13 S HN 0.940 nan 8.310 nan 0.000 0.467 14 S N 1.953 117.695 115.700 0.070 0.000 2.383 14 S HA -0.133 4.337 4.470 0.001 0.000 0.227 14 S C 1.350 175.977 174.600 0.045 0.000 1.026 14 S CA 1.098 59.325 58.200 0.044 0.000 0.981 14 S CB -0.473 62.749 63.200 0.037 0.000 0.818 14 S HN 0.348 nan 8.310 nan 0.000 0.472 15 D N 1.647 122.093 120.400 0.078 0.000 2.117 15 D HA -0.029 4.611 4.640 0.001 0.000 0.197 15 D C 2.160 178.459 176.300 -0.002 0.000 0.987 15 D CA 1.088 55.134 54.000 0.076 0.000 0.829 15 D CB -0.502 40.409 40.800 0.184 0.000 0.961 15 D HN 0.334 nan 8.370 nan 0.000 0.460 16 V N 1.515 121.415 119.914 -0.022 0.000 2.358 16 V HA -0.213 3.907 4.120 0.001 0.000 0.246 16 V C 2.517 178.559 176.094 -0.086 0.000 1.047 16 V CA 1.962 64.191 62.300 -0.117 0.000 1.035 16 V CB -0.579 31.135 31.823 -0.182 0.000 0.658 16 V HN 0.228 nan 8.190 nan 0.000 0.452 17 S N -0.877 114.795 115.700 -0.047 0.000 2.428 17 S HA -0.164 4.306 4.470 0.001 0.000 0.230 17 S C 1.886 176.446 174.600 -0.066 0.000 1.014 17 S CA 1.518 59.679 58.200 -0.065 0.000 0.957 17 S CB -0.553 62.616 63.200 -0.051 0.000 0.784 17 S HN 0.582 nan 8.310 nan 0.000 0.499 18 T N 2.770 117.304 114.554 -0.033 0.000 2.737 18 T HA 0.118 4.468 4.350 0.001 0.000 0.265 18 T C 2.276 176.970 174.700 -0.010 0.000 1.038 18 T CA 1.274 63.362 62.100 -0.019 0.000 1.144 18 T CB -0.717 68.158 68.868 0.012 0.000 0.866 18 T HN 0.582 nan 8.240 nan 0.000 0.434 19 A N 1.402 124.237 122.820 0.025 0.000 1.877 19 A HA -0.201 4.119 4.320 0.001 0.000 0.216 19 A C 2.292 179.887 177.584 0.018 0.000 1.186 19 A CA 2.071 54.194 52.037 0.144 0.000 0.620 19 A CB -0.886 18.194 19.000 0.133 0.000 0.822 19 A HN 0.587 nan 8.150 nan 0.000 0.443 20 Q N -0.433 119.320 119.800 -0.079 0.000 2.061 20 Q HA -0.175 4.165 4.340 0.001 0.000 0.204 20 Q C 2.130 177.884 176.000 -0.409 0.000 0.984 20 Q CA 2.030 57.695 55.803 -0.231 0.000 0.846 20 Q CB -0.404 28.214 28.738 -0.201 0.000 0.902 20 Q HN 0.588 nan 8.270 nan 0.000 0.421 21 A N 0.653 123.312 122.820 -0.269 0.000 1.933 21 A HA -0.116 4.205 4.320 0.001 0.000 0.218 21 A C 2.292 179.698 177.584 -0.297 0.000 1.175 21 A CA 1.708 53.595 52.037 -0.249 0.000 0.628 21 A CB -1.025 17.885 19.000 -0.150 0.000 0.814 21 A HN 0.598 nan 8.150 nan 0.000 0.444 22 A N -0.441 122.187 122.820 -0.319 0.000 1.877 22 A HA 0.124 4.444 4.320 0.001 0.000 0.216 22 A C 2.440 179.531 177.584 -0.822 0.000 1.186 22 A CA 1.963 53.761 52.037 -0.399 0.000 0.620 22 A CB -1.439 17.462 19.000 -0.164 0.000 0.822 22 A HN 0.726 nan 8.150 nan 0.000 0.443 23 G N -1.827 106.190 108.800 -1.305 0.000 2.421 23 G HA2 -0.283 3.678 3.960 0.001 0.000 0.216 23 G HA3 -0.283 3.678 3.960 0.001 0.000 0.216 23 G C 1.576 176.074 174.900 -0.669 0.000 1.171 23 G CA 1.292 45.537 45.100 -1.425 0.000 0.775 23 G HN 0.542 nan 8.290 nan 0.000 0.543 24 Y N 1.570 121.278 120.300 -0.986 0.000 2.145 24 Y HA -0.145 4.405 4.550 0.000 0.000 0.286 24 Y C 2.829 178.533 175.900 -0.326 0.000 1.145 24 Y CA 2.224 59.878 58.100 -0.743 0.000 1.148 24 Y CB -0.240 37.757 38.460 -0.772 0.000 0.981 24 Y HN 0.226 nan 8.280 nan 0.000 0.507 25 K N 0.250 120.478 120.400 -0.287 0.000 2.044 25 K HA -0.220 4.101 4.320 0.001 0.000 0.210 25 K C 1.964 178.406 176.600 -0.262 0.000 1.049 25 K CA 2.252 58.394 56.287 -0.242 0.000 0.927 25 K CB -0.622 31.772 32.500 -0.175 0.000 0.713 25 K HN 0.457 nan 8.250 nan 0.000 0.443 26 L N -0.349 120.715 121.223 -0.265 0.000 2.083 26 L HA -0.187 4.154 4.340 0.001 0.000 0.209 26 L C 2.622 179.395 176.870 -0.162 0.000 1.083 26 L CA 1.636 56.373 54.840 -0.172 0.000 0.752 26 L CB -0.656 41.333 42.059 -0.116 0.000 0.899 26 L HN 0.444 nan 8.230 nan 0.000 0.433 27 H N 0.991 119.896 119.070 -0.276 0.000 2.319 27 H HA -0.236 4.320 4.556 0.001 0.000 0.299 27 H C 2.101 177.213 175.328 -0.361 0.000 1.092 27 H CA 2.170 58.032 56.048 -0.311 0.000 1.302 27 H CB -0.032 29.515 29.762 -0.358 0.000 1.373 27 H HN 0.501 nan 8.280 nan 0.000 0.497 28 E N -0.728 119.095 120.200 -0.629 0.000 2.265 28 E HA -0.154 4.196 4.350 0.001 0.000 0.196 28 E C 0.899 177.276 176.600 -0.371 0.000 0.996 28 E CA 1.348 57.399 56.400 -0.581 0.000 0.832 28 E CB 0.024 29.423 29.700 -0.502 0.000 0.756 28 E HN 0.488 nan 8.360 nan 0.000 0.491 29 D N 0.131 120.359 120.400 -0.286 0.000 2.339 29 D HA 0.096 4.737 4.640 0.001 0.000 0.217 29 D C 0.935 177.140 176.300 -0.158 0.000 1.050 29 D CA 0.759 54.650 54.000 -0.182 0.000 0.856 29 D CB 0.572 41.294 40.800 -0.129 0.000 0.922 29 D HN 0.368 nan 8.370 nan 0.000 0.518 30 G N 1.712 110.386 108.800 -0.209 0.000 2.225 30 G HA2 -0.314 3.647 3.960 0.001 0.000 0.267 30 G HA3 -0.314 3.647 3.960 0.001 0.000 0.267 30 G C 0.243 175.106 174.900 -0.061 0.000 1.024 30 G CA 0.676 45.691 45.100 -0.141 0.000 0.784 30 G HN 0.348 nan 8.290 nan 0.000 0.507 31 E N -0.515 119.656 120.200 -0.048 0.000 2.222 31 E HA 0.830 5.180 4.350 0.001 0.000 0.267 31 E C 0.120 176.763 176.600 0.072 0.000 0.963 31 E CA -0.258 56.147 56.400 0.008 0.000 0.837 31 E CB 1.480 31.178 29.700 -0.004 0.000 1.183 31 E HN 0.078 nan 8.360 nan 0.000 0.403 32 T N 1.359 115.981 114.554 0.113 0.000 2.896 32 T HA 0.645 4.995 4.350 0.001 0.000 0.297 32 T C -1.642 173.186 174.700 0.214 0.000 1.108 32 T CA -0.544 61.672 62.100 0.193 0.000 1.004 32 T CB 1.447 70.415 68.868 0.166 0.000 1.159 32 T HN 0.285 nan 8.240 nan 0.000 0.499 33 V N 1.133 121.238 119.914 0.318 0.000 3.049 33 V HA 0.882 5.002 4.120 0.001 0.000 0.309 33 V C -0.085 176.226 176.094 0.360 0.000 1.148 33 V CA 0.813 63.290 62.300 0.296 0.000 0.990 33 V CB 1.589 33.589 31.823 0.294 0.000 1.039 33 V HN 1.438 nan 8.190 nan 0.000 0.430 34 G N 3.489 112.437 108.800 0.247 0.000 2.707 34 G HA2 -0.124 3.836 3.960 0.001 0.000 0.686 34 G HA3 -0.124 3.836 3.960 0.001 0.000 0.686 34 G C 0.574 175.598 174.900 0.207 0.000 1.315 34 G CA 0.064 45.340 45.100 0.293 0.000 0.832 34 G HN 1.070 nan 8.290 nan 0.000 0.573 35 S N -0.275 115.536 115.700 0.186 0.000 2.419 35 S HA -0.085 4.386 4.470 0.001 0.000 0.233 35 S C 1.894 176.548 174.600 0.090 0.000 1.016 35 S CA 1.855 60.127 58.200 0.120 0.000 0.974 35 S CB -0.241 63.023 63.200 0.106 0.000 0.786 35 S HN 0.595 nan 8.310 nan 0.000 0.492 36 N N 0.682 119.441 118.700 0.098 0.000 2.322 36 N HA 0.183 4.924 4.740 0.001 0.000 0.194 36 N C -0.565 174.840 175.510 -0.174 0.000 1.126 36 N CA -0.039 52.981 53.050 -0.050 0.000 0.845 36 N CB 0.340 38.798 38.487 -0.049 0.000 0.976 36 N HN -0.025 nan 8.380 nan 0.000 0.475 37 S N 0.799 116.494 115.700 -0.007 0.000 3.430 37 S HA -0.220 4.250 4.470 0.001 0.000 0.442 37 S C -0.992 173.633 174.600 0.042 0.000 0.845 37 S CA 0.424 58.667 58.200 0.072 0.000 1.357 37 S CB -1.345 61.906 63.200 0.085 0.000 0.925 37 S HN 0.351 nan 8.310 nan 0.000 0.642 38 Y N 1.804 122.267 120.300 0.271 0.000 2.387 38 Y HA 0.563 5.113 4.550 0.000 0.000 0.330 38 Y C -1.816 174.380 175.900 0.492 0.000 1.133 38 Y CA -2.238 55.995 58.100 0.221 0.000 1.152 38 Y CB 1.072 39.526 38.460 -0.009 0.000 1.215 38 Y HN 0.185 nan 8.280 nan 0.000 0.466 39 P HA 0.252 nan 4.420 nan 0.000 0.278 39 P C -1.326 176.167 177.300 0.322 0.000 1.258 39 P CA -0.174 63.253 63.100 0.546 0.000 0.811 39 P CB 1.317 33.318 31.700 0.503 0.000 1.063 40 H N -2.296 116.981 119.070 0.344 0.000 3.016 40 H HA 0.472 5.028 4.556 0.000 0.000 0.362 40 H C -0.463 175.034 175.328 0.281 0.000 1.233 40 H CA -1.350 54.861 56.048 0.271 0.000 1.124 40 H CB 0.568 30.395 29.762 0.107 0.000 1.850 40 H HN 0.201 nan 8.280 nan 0.000 0.549 41 K N 0.781 121.441 120.400 0.433 0.000 2.550 41 K HA -0.049 4.272 4.320 0.001 0.000 0.280 41 K C -1.246 175.458 176.600 0.174 0.000 0.987 41 K CA 0.361 56.716 56.287 0.114 0.000 1.048 41 K CB 0.079 32.587 32.500 0.012 0.000 0.879 41 K HN 0.703 nan 8.250 nan 0.000 0.491 42 Y N 3.860 124.111 120.300 -0.083 0.000 2.328 42 Y HA 0.210 4.760 4.550 0.000 0.000 0.333 42 Y C 0.132 176.005 175.900 -0.045 0.000 0.958 42 Y CA -0.490 57.580 58.100 -0.049 0.000 1.167 42 Y CB 0.957 39.371 38.460 -0.076 0.000 1.151 42 Y HN 0.700 nan 8.280 nan 0.000 0.470 43 N N 3.339 121.598 118.700 -0.734 0.000 2.457 43 N HA -0.110 4.630 4.740 0.001 0.000 0.180 43 N C -0.074 175.101 175.510 -0.558 0.000 1.050 43 N CA 0.714 53.426 53.050 -0.562 0.000 0.906 43 N CB -0.046 38.159 38.487 -0.470 0.000 0.968 43 N HN 0.679 nan 8.380 nan 0.000 0.445 44 N N -0.802 117.201 118.700 -1.163 0.000 2.780 44 N HA -0.205 4.535 4.740 0.001 0.000 0.247 44 N C -0.414 174.958 175.510 -0.229 0.000 1.076 44 N CA 0.191 52.927 53.050 -0.523 0.000 0.688 44 N CB -1.508 36.958 38.487 -0.035 0.000 0.957 44 N HN 0.275 nan 8.380 nan 0.000 0.551 45 Y N 0.046 120.179 120.300 -0.278 0.000 2.274 45 Y HA -0.090 4.460 4.550 0.000 0.000 0.290 45 Y C 2.087 177.874 175.900 -0.188 0.000 1.145 45 Y CA 1.454 59.456 58.100 -0.163 0.000 1.203 45 Y CB -0.370 38.038 38.460 -0.086 0.000 0.984 45 Y HN 0.311 nan 8.280 nan 0.000 0.533 46 E N -0.608 119.518 120.200 -0.124 0.000 2.160 46 E HA -0.024 4.326 4.350 0.001 0.000 0.195 46 E C 1.972 178.252 176.600 -0.534 0.000 0.991 46 E CA 1.235 57.379 56.400 -0.428 0.000 0.810 46 E CB -0.565 28.600 29.700 -0.893 0.000 0.742 46 E HN 0.465 nan 8.360 nan 0.000 0.466 47 G N -0.311 108.229 108.800 -0.433 0.000 2.137 47 G HA2 -0.280 3.680 3.960 0.001 0.000 0.237 47 G HA3 -0.280 3.680 3.960 0.001 0.000 0.237 47 G C -0.115 174.583 174.900 -0.337 0.000 1.002 47 G CA -0.130 44.791 45.100 -0.297 0.000 0.702 47 G HN 0.119 nan 8.290 nan 0.000 0.515 48 F N 0.344 120.094 119.950 -0.334 0.000 2.628 48 F HA 0.355 4.882 4.527 0.000 0.000 0.346 48 F C 1.424 176.868 175.800 -0.593 0.000 1.188 48 F CA 0.737 58.424 58.000 -0.523 0.000 1.376 48 F CB 0.325 38.810 39.000 -0.859 0.000 1.104 48 F HN 0.292 nan 8.300 nan 0.000 0.616 49 D N 2.904 123.204 120.400 -0.167 0.000 3.139 49 D HA 0.346 4.986 4.640 0.001 0.000 0.268 49 D C -0.267 176.069 176.300 0.061 0.000 1.322 49 D CA -0.492 53.468 54.000 -0.067 0.000 0.940 49 D CB -0.980 39.828 40.800 0.014 0.000 1.050 49 D HN 0.189 nan 8.370 nan 0.000 0.503 50 F N 0.858 120.840 119.950 0.054 0.000 2.607 50 F HA 0.158 4.685 4.527 0.000 0.000 0.374 50 F C 1.893 177.735 175.800 0.070 0.000 1.104 50 F CA -0.734 57.273 58.000 0.012 0.000 1.296 50 F CB 0.791 39.735 39.000 -0.093 0.000 1.085 50 F HN 0.209 nan 8.300 nan 0.000 0.584 51 S N 0.339 116.191 115.700 0.253 0.000 2.603 51 S HA 0.204 4.675 4.470 0.001 0.000 0.220 51 S C 0.289 174.988 174.600 0.165 0.000 0.967 51 S CA -0.049 58.252 58.200 0.168 0.000 0.920 51 S CB -0.682 62.586 63.200 0.114 0.000 0.773 51 S HN 0.433 nan 8.310 nan 0.000 0.529 52 V N -0.537 119.515 119.914 0.229 0.000 2.960 52 V HA 0.829 4.949 4.120 0.001 0.000 0.315 52 V C -0.054 176.231 176.094 0.319 0.000 1.087 52 V CA -1.175 61.253 62.300 0.214 0.000 0.982 52 V CB 1.713 33.635 31.823 0.165 0.000 1.039 52 V HN 0.217 nan 8.190 nan 0.000 0.437 53 S N 2.114 117.919 115.700 0.175 0.000 2.584 53 S HA 0.538 5.009 4.470 0.001 0.000 0.273 53 S C 0.438 174.925 174.600 -0.188 0.000 1.311 53 S CA 0.145 58.381 58.200 0.059 0.000 1.034 53 S CB 1.047 64.257 63.200 0.017 0.000 0.939 53 S HN 1.991 nan 8.310 nan 0.000 0.513 54 S N 2.231 117.617 115.700 -0.523 0.000 2.606 54 S HA 0.446 4.916 4.470 0.001 0.000 0.257 54 S C -2.425 171.911 174.600 -0.440 0.000 1.327 54 S CA -0.898 56.706 58.200 -0.995 0.000 0.984 54 S CB -0.859 61.852 63.200 -0.816 0.000 0.941 54 S HN 0.708 nan 8.310 nan 0.000 0.576 55 P HA 0.350 nan 4.420 nan 0.000 0.274 55 P C -1.272 175.605 177.300 -0.706 0.000 1.246 55 P CA -0.271 62.499 63.100 -0.550 0.000 0.795 55 P CB 0.031 31.505 31.700 -0.377 0.000 1.006 56 Y N -0.652 119.401 120.300 -0.412 0.000 2.509 56 Y HA 0.554 5.104 4.550 0.001 0.000 0.341 56 Y C -0.098 175.325 175.900 -0.796 0.000 1.038 56 Y CA -0.350 57.505 58.100 -0.407 0.000 1.089 56 Y CB 1.383 39.813 38.460 -0.050 0.000 1.241 56 Y HN 0.264 nan 8.280 nan 0.000 0.468 57 Y N -0.216 119.919 120.300 -0.276 0.000 2.477 57 Y HA 0.431 4.982 4.550 0.000 0.000 0.347 57 Y C -0.512 175.055 175.900 -0.554 0.000 0.981 57 Y CA -1.520 56.303 58.100 -0.462 0.000 1.033 57 Y CB 2.060 40.028 38.460 -0.819 0.000 1.245 57 Y HN 0.561 nan 8.280 nan 0.000 0.455 58 E N 2.707 122.845 120.200 -0.104 0.000 2.195 58 E HA 0.403 4.754 4.350 0.001 0.000 0.271 58 E C -1.562 175.079 176.600 0.068 0.000 0.923 58 E CA -0.850 55.465 56.400 -0.142 0.000 0.790 58 E CB 2.649 32.256 29.700 -0.154 0.000 1.155 58 E HN 0.693 nan 8.360 nan 0.000 0.402 59 W N 4.120 125.313 121.300 -0.179 0.000 3.097 59 W HA 0.338 5.000 4.660 0.002 0.000 0.335 59 W C -3.078 173.239 176.519 -0.335 0.000 1.114 59 W CA -2.542 54.717 57.345 -0.143 0.000 1.231 59 W CB 1.999 31.558 29.460 0.166 0.000 1.388 59 W HN 0.426 nan 8.180 nan 0.000 0.485 60 P HA 0.181 nan 4.420 nan 0.000 0.271 60 P C -0.603 176.262 177.300 -0.725 0.000 1.216 60 P CA 0.350 62.794 63.100 -1.095 0.000 0.771 60 P CB 1.295 32.090 31.700 -1.508 0.000 0.864 61 I N 3.624 123.924 120.570 -0.451 0.000 2.433 61 I HA 0.350 4.520 4.170 0.001 0.000 0.292 61 I C -1.104 174.880 176.117 -0.222 0.000 1.001 61 I CA -1.135 59.959 61.300 -0.342 0.000 1.119 61 I CB 0.863 38.552 38.000 -0.518 0.000 1.289 61 I HN 0.103 nan 8.210 nan 0.000 0.438 62 L N 6.443 127.632 121.223 -0.057 0.000 2.317 62 L HA 0.412 4.752 4.340 0.001 0.000 0.281 62 L C 1.372 178.393 176.870 0.252 0.000 1.024 62 L CA -0.542 54.345 54.840 0.078 0.000 0.810 62 L CB 1.881 43.979 42.059 0.065 0.000 1.240 62 L HN 0.728 nan 8.230 nan 0.000 0.427 63 S N -0.438 115.419 115.700 0.262 0.000 2.440 63 S HA -0.182 4.288 4.470 0.001 0.000 0.238 63 S C 1.760 176.420 174.600 0.100 0.000 1.010 63 S CA 1.102 59.405 58.200 0.171 0.000 0.972 63 S CB -0.362 62.852 63.200 0.023 0.000 0.774 63 S HN 0.822 nan 8.310 nan 0.000 0.501 64 S N 0.744 116.500 115.700 0.094 0.000 2.481 64 S HA 0.343 4.814 4.470 0.001 0.000 0.231 64 S C 1.793 176.438 174.600 0.074 0.000 0.996 64 S CA 0.747 58.986 58.200 0.064 0.000 0.942 64 S CB -0.847 62.385 63.200 0.053 0.000 0.768 64 S HN 1.516 nan 8.310 nan 0.000 0.520 65 G N 0.663 109.528 108.800 0.108 0.000 2.175 65 G HA2 -0.187 3.773 3.960 0.001 0.000 0.244 65 G HA3 -0.187 3.773 3.960 0.001 0.000 0.244 65 G C -0.314 174.635 174.900 0.082 0.000 0.982 65 G CA 0.140 45.303 45.100 0.104 0.000 0.641 65 G HN 0.551 nan 8.290 nan 0.000 0.527 66 D N -0.204 120.241 120.400 0.075 0.000 2.354 66 D HA 0.514 5.155 4.640 0.001 0.000 0.247 66 D C 0.666 177.020 176.300 0.090 0.000 1.138 66 D CA -0.206 53.834 54.000 0.067 0.000 0.958 66 D CB 1.665 42.496 40.800 0.052 0.000 1.144 66 D HN 0.094 nan 8.370 nan 0.000 0.458 67 V N 1.754 121.729 119.914 0.102 0.000 2.509 67 V HA 0.005 4.126 4.120 0.001 0.000 0.284 67 V C -0.119 176.081 176.094 0.176 0.000 1.047 67 V CA -0.672 61.731 62.300 0.171 0.000 0.952 67 V CB 0.805 32.734 31.823 0.176 0.000 0.988 67 V HN 0.380 nan 8.190 nan 0.000 0.469 68 Y N 4.251 124.591 120.300 0.067 0.000 2.717 68 Y HA 0.076 4.626 4.550 0.000 0.000 0.330 68 Y C 1.307 177.247 175.900 0.066 0.000 1.217 68 Y CA 0.738 58.778 58.100 -0.101 0.000 1.506 68 Y CB 0.938 39.032 38.460 -0.610 0.000 1.268 68 Y HN 0.721 nan 8.280 nan 0.000 0.561 69 S N 2.069 117.362 115.700 -0.678 0.000 2.847 69 S HA 0.427 4.897 4.470 0.001 0.000 0.254 69 S C 0.891 175.162 174.600 -0.548 0.000 1.039 69 S CA 0.047 57.998 58.200 -0.414 0.000 1.113 69 S CB 0.288 63.400 63.200 -0.147 0.000 1.092 69 S HN 1.456 nan 8.310 nan 0.000 0.620 70 G N -0.042 108.059 108.800 -1.166 0.000 2.318 70 G HA2 0.067 4.027 3.960 0.001 0.000 0.172 70 G HA3 0.067 4.027 3.960 0.001 0.000 0.172 70 G C 0.568 175.351 174.900 -0.195 0.000 1.002 70 G CA 0.006 44.814 45.100 -0.488 0.000 0.697 70 G HN 0.901 nan 8.290 nan 0.000 0.483 71 G N 0.455 109.126 108.800 -0.216 0.000 2.975 71 G HA2 0.498 4.458 3.960 0.001 0.000 0.159 71 G HA3 0.498 4.458 3.960 0.001 0.000 0.159 71 G C 0.604 175.649 174.900 0.242 0.000 1.525 71 G CA 0.844 45.972 45.100 0.046 0.000 1.075 71 G HN 1.211 nan 8.290 nan 0.000 0.574 72 S N 1.059 116.866 115.700 0.178 0.000 2.531 72 S HA 0.308 4.779 4.470 0.001 0.000 0.279 72 S C -1.030 173.685 174.600 0.191 0.000 1.305 72 S CA -0.880 57.418 58.200 0.164 0.000 1.058 72 S CB 1.278 64.532 63.200 0.092 0.000 0.899 72 S HN 0.287 nan 8.310 nan 0.000 0.493 73 P HA 0.250 nan 4.420 nan 0.000 0.245 73 P C 0.968 178.150 177.300 -0.197 0.000 1.203 73 P CA 0.652 63.574 63.100 -0.297 0.000 0.792 73 P CB -0.592 30.759 31.700 -0.580 0.000 0.997 74 G N 0.642 109.413 108.800 -0.048 0.000 2.645 74 G HA2 -0.117 3.844 3.960 0.001 0.000 0.239 74 G HA3 -0.117 3.844 3.960 0.001 0.000 0.239 74 G C 0.732 175.638 174.900 0.011 0.000 1.331 74 G CA -0.090 45.003 45.100 -0.011 0.000 0.890 74 G HN 0.374 nan 8.290 nan 0.000 0.572 75 A N -0.797 122.053 122.820 0.049 0.000 2.343 75 A HA 0.477 4.798 4.320 0.001 0.000 0.223 75 A C 0.554 178.177 177.584 0.065 0.000 1.214 75 A CA 1.288 53.398 52.037 0.121 0.000 0.900 75 A CB 0.177 19.258 19.000 0.136 0.000 0.942 75 A HN 0.624 nan 8.150 nan 0.000 0.507 76 D N 0.796 121.190 120.400 -0.010 0.000 2.193 76 D HA 0.557 5.198 4.640 0.001 0.000 0.249 76 D C -0.142 176.022 176.300 -0.225 0.000 1.034 76 D CA -0.043 53.916 54.000 -0.069 0.000 0.902 76 D CB 1.045 41.853 40.800 0.013 0.000 1.182 76 D HN 0.077 nan 8.370 nan 0.000 0.436 77 R N 0.416 120.746 120.500 -0.284 0.000 2.698 77 R HA 0.490 4.830 4.340 0.001 0.000 0.275 77 R C -1.080 174.986 176.300 -0.390 0.000 1.001 77 R CA -0.978 54.898 56.100 -0.373 0.000 0.896 77 R CB 2.140 32.186 30.300 -0.423 0.000 1.218 77 R HN 0.306 nan 8.270 nan 0.000 0.462 78 V N 2.193 121.934 119.914 -0.289 0.000 2.539 78 V HA 0.506 4.627 4.120 0.001 0.000 0.292 78 V C -0.680 175.278 176.094 -0.228 0.000 1.045 78 V CA -0.486 61.667 62.300 -0.246 0.000 0.945 78 V CB 1.776 33.534 31.823 -0.109 0.000 0.993 78 V HN 0.447 nan 8.190 nan 0.000 0.464 79 V N 8.043 127.747 119.914 -0.350 0.000 2.448 79 V HA 0.605 4.726 4.120 0.001 0.000 0.295 79 V C -0.344 175.595 176.094 -0.259 0.000 1.025 79 V CA -0.433 61.602 62.300 -0.440 0.000 0.859 79 V CB 1.085 32.453 31.823 -0.759 0.000 0.988 79 V HN 0.888 nan 8.190 nan 0.000 0.431 80 F N 3.105 122.995 119.950 -0.100 0.000 2.620 80 F HA 0.879 5.407 4.527 0.001 0.000 0.320 80 F C -0.342 175.553 175.800 0.157 0.000 1.069 80 F CA -1.091 56.899 58.000 -0.017 0.000 0.953 80 F CB 1.436 40.427 39.000 -0.016 0.000 1.322 80 F HN 0.486 nan 8.300 nan 0.000 0.479 81 N N -0.256 118.683 118.700 0.397 0.000 2.813 81 N HA 0.263 5.004 4.740 0.001 0.000 0.320 81 N C 0.323 176.109 175.510 0.461 0.000 1.315 81 N CA -0.508 52.731 53.050 0.315 0.000 0.871 81 N CB 0.475 39.069 38.487 0.178 0.000 1.241 81 N HN 0.759 nan 8.380 nan 0.000 0.602 82 E N -0.730 119.678 120.200 0.346 0.000 2.265 82 E HA -0.046 4.304 4.350 0.001 0.000 0.196 82 E C 0.174 176.998 176.600 0.373 0.000 0.996 82 E CA 1.261 57.900 56.400 0.398 0.000 0.832 82 E CB -0.421 29.446 29.700 0.278 0.000 0.756 82 E HN 0.698 nan 8.360 nan 0.000 0.491 83 N N 0.012 118.831 118.700 0.198 0.000 2.268 83 N HA 0.096 4.836 4.740 0.001 0.000 0.204 83 N C -0.508 174.924 175.510 -0.131 0.000 1.124 83 N CA 0.163 53.254 53.050 0.068 0.000 0.838 83 N CB 0.052 38.563 38.487 0.040 0.000 0.994 83 N HN 0.155 nan 8.380 nan 0.000 0.489 84 N N 1.047 119.627 118.700 -0.200 0.000 2.754 84 N HA -0.212 4.528 4.740 0.001 0.000 0.248 84 N C -1.210 174.139 175.510 -0.268 0.000 1.093 84 N CA 0.160 52.853 53.050 -0.595 0.000 0.699 84 N CB -0.487 37.154 38.487 -1.411 0.000 1.016 84 N HN 0.425 nan 8.380 nan 0.000 0.552 85 Q N 0.767 120.531 119.800 -0.060 0.000 2.256 85 Q HA 0.413 4.754 4.340 0.001 0.000 0.257 85 Q C -0.301 175.699 176.000 -0.000 0.000 0.936 85 Q CA -0.833 54.948 55.803 -0.036 0.000 0.903 85 Q CB 1.985 30.728 28.738 0.008 0.000 1.263 85 Q HN 0.272 nan 8.270 nan 0.000 0.440 86 L N 1.971 123.167 121.223 -0.046 0.000 2.418 86 L HA 0.174 4.515 4.340 0.001 0.000 0.274 86 L C 0.369 177.152 176.870 -0.145 0.000 1.135 86 L CA 0.736 55.526 54.840 -0.084 0.000 0.870 86 L CB 0.610 42.610 42.059 -0.098 0.000 1.154 86 L HN 0.860 nan 8.230 nan 0.000 0.462 87 A N 3.749 126.387 122.820 -0.304 0.000 1.924 87 A HA 0.658 4.979 4.320 0.001 0.000 0.211 87 A C 0.961 178.081 177.584 -0.773 0.000 1.198 87 A CA 0.895 52.550 52.037 -0.637 0.000 0.657 87 A CB -0.496 17.803 19.000 -1.168 0.000 0.852 87 A HN 1.036 nan 8.150 nan 0.000 0.454 88 G N -2.655 105.726 108.800 -0.699 0.000 2.315 88 G HA2 0.439 4.400 3.960 0.001 0.000 0.294 88 G HA3 0.439 4.400 3.960 0.001 0.000 0.294 88 G C -1.842 172.745 174.900 -0.523 0.000 1.300 88 G CA 0.034 44.838 45.100 -0.494 0.000 0.843 88 G HN 0.615 nan 8.290 nan 0.000 0.527 89 V N 1.329 120.969 119.914 -0.457 0.000 2.407 89 V HA 0.679 4.800 4.120 0.001 0.000 0.291 89 V C 0.336 176.214 176.094 -0.360 0.000 1.018 89 V CA -0.517 61.502 62.300 -0.470 0.000 0.842 89 V CB 0.784 32.230 31.823 -0.629 0.000 0.996 89 V HN 0.936 nan 8.190 nan 0.000 0.426 90 I N 1.371 121.695 120.570 -0.411 0.000 3.108 90 I HA 0.975 5.145 4.170 0.001 0.000 0.312 90 I C -0.470 175.549 176.117 -0.163 0.000 1.095 90 I CA -0.552 60.537 61.300 -0.353 0.000 1.000 90 I CB 2.690 40.328 38.000 -0.602 0.000 1.229 90 I HN 0.546 nan 8.210 nan 0.000 0.454 91 T N -0.595 114.012 114.554 0.088 0.000 2.889 91 T HA 0.380 4.730 4.350 0.001 0.000 0.315 91 T C 0.014 174.869 174.700 0.259 0.000 1.291 91 T CA -0.384 61.821 62.100 0.174 0.000 1.028 91 T CB 1.253 70.186 68.868 0.108 0.000 1.235 91 T HN 0.731 nan 8.240 nan 0.000 0.491 92 H N 1.488 120.660 119.070 0.169 0.000 2.535 92 H HA 0.178 4.735 4.556 0.001 0.000 0.273 92 H C 0.794 176.132 175.328 0.017 0.000 0.983 92 H CA 0.569 56.594 56.048 -0.039 0.000 1.238 92 H CB 0.080 29.754 29.762 -0.146 0.000 1.412 92 H HN 0.462 nan 8.280 nan 0.000 0.562 93 T N 0.374 115.025 114.554 0.162 0.000 2.829 93 T HA 0.248 4.598 4.350 0.001 0.000 0.293 93 T C 1.196 175.954 174.700 0.097 0.000 0.970 93 T CA 0.922 63.087 62.100 0.109 0.000 1.168 93 T CB 0.422 69.343 68.868 0.089 0.000 0.911 93 T HN 0.629 nan 8.240 nan 0.000 0.535 94 G N 2.084 110.930 108.800 0.076 0.000 2.159 94 G HA2 -0.021 3.939 3.960 0.001 0.000 0.256 94 G HA3 -0.021 3.939 3.960 0.001 0.000 0.256 94 G C 0.109 175.057 174.900 0.080 0.000 0.977 94 G CA -0.096 45.046 45.100 0.070 0.000 0.652 94 G HN 1.169 nan 8.290 nan 0.000 0.531 95 A N -0.036 122.838 122.820 0.089 0.000 2.365 95 A HA 0.886 5.206 4.320 0.001 0.000 0.318 95 A C 0.408 178.022 177.584 0.050 0.000 1.091 95 A CA 0.598 52.690 52.037 0.092 0.000 0.763 95 A CB 1.258 20.341 19.000 0.139 0.000 1.248 95 A HN 1.781 nan 8.150 nan 0.000 0.442 96 S N 1.515 117.238 115.700 0.037 0.000 2.580 96 S HA 0.610 5.080 4.470 0.001 0.000 0.274 96 S C 1.046 175.637 174.600 -0.016 0.000 1.329 96 S CA 0.166 58.371 58.200 0.009 0.000 1.036 96 S CB 0.749 63.954 63.200 0.008 0.000 0.919 96 S HN 2.627 nan 8.310 nan 0.000 0.515 97 G N 3.283 112.057 108.800 -0.044 0.000 2.622 97 G HA2 -0.359 3.601 3.960 0.001 0.000 0.307 97 G HA3 -0.359 3.601 3.960 0.001 0.000 0.307 97 G C 0.037 174.842 174.900 -0.157 0.000 1.226 97 G CA 0.558 45.612 45.100 -0.075 0.000 0.997 97 G HN 1.077 nan 8.290 nan 0.000 0.551 98 N N 1.902 120.512 118.700 -0.150 0.000 2.321 98 N HA 0.250 4.990 4.740 0.001 0.000 0.242 98 N C 0.165 175.604 175.510 -0.117 0.000 1.141 98 N CA -0.164 52.721 53.050 -0.276 0.000 0.864 98 N CB 0.232 38.606 38.487 -0.189 0.000 1.100 98 N HN 0.471 nan 8.380 nan 0.000 0.510 99 N N 0.556 119.242 118.700 -0.024 0.000 2.379 99 N HA 0.320 5.061 4.740 0.001 0.000 0.260 99 N C -0.695 174.823 175.510 0.014 0.000 1.254 99 N CA 0.152 53.243 53.050 0.068 0.000 0.958 99 N CB 0.688 39.241 38.487 0.109 0.000 1.208 99 N HN -0.026 nan 8.380 nan 0.000 0.532 100 F N -0.832 119.302 119.950 0.308 0.000 2.611 100 F HA 0.527 5.055 4.527 0.002 0.000 0.324 100 F C 0.197 176.234 175.800 0.396 0.000 1.061 100 F CA -0.928 57.247 58.000 0.292 0.000 0.954 100 F CB 1.576 40.765 39.000 0.315 0.000 1.301 100 F HN 0.152 nan 8.300 nan 0.000 0.482 101 V N -1.875 118.366 119.914 0.545 0.000 3.040 101 V HA 0.620 4.740 4.120 0.001 0.000 0.312 101 V C -0.771 175.385 176.094 0.102 0.000 1.115 101 V CA -1.063 61.477 62.300 0.399 0.000 0.998 101 V CB 1.776 33.744 31.823 0.242 0.000 1.042 101 V HN 0.761 nan 8.190 nan 0.000 0.433 102 E N 0.729 120.862 120.200 -0.112 0.000 2.343 102 E HA 0.382 4.732 4.350 0.001 0.000 0.269 102 E C -0.853 175.705 176.600 -0.069 0.000 1.047 102 E CA -0.470 55.756 56.400 -0.290 0.000 0.874 102 E CB 1.473 30.957 29.700 -0.360 0.000 1.033 102 E HN 0.834 nan 8.360 nan 0.000 0.409 103 c N 2.542 121.113 118.600 -0.048 0.000 2.452 103 c HA 0.261 4.832 4.570 0.001 0.000 0.379 103 c C 1.131 175.280 174.090 0.098 0.000 1.275 103 c CA -0.566 55.799 56.329 0.061 0.000 2.056 103 c CB -0.244 42.334 42.510 0.112 0.000 2.506 103 c HN 0.737 nan 8.230 nan 0.000 0.560 104 T N 0.000 114.601 114.554 0.078 0.000 3.816 104 T HA 0.000 4.350 4.350 0.001 0.000 0.228 104 T CA 0.000 62.125 62.100 0.042 0.000 1.349 104 T CB 0.000 68.882 68.868 0.024 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658