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 1bir_1_B DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNA 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 0.000 177.569 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 1 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 2 c N 0.948 119.529 118.600 -0.032 0.000 2.355 2 c HA 0.575 5.142 4.570 -0.006 0.000 0.332 2 c C 1.094 175.150 174.090 -0.057 0.000 1.255 2 c CA -0.456 55.859 56.329 -0.023 0.000 1.792 2 c CB 0.892 43.391 42.510 -0.019 0.000 2.300 2 c HN 0.889 nan 8.230 nan 0.000 0.515 3 D N -0.045 120.318 120.400 -0.061 0.000 2.194 3 D HA 0.018 4.655 4.640 -0.006 0.000 0.204 3 D C -0.426 175.559 176.300 -0.526 0.000 0.964 3 D CA 1.622 55.466 54.000 -0.260 0.000 0.846 3 D CB 0.247 40.922 40.800 -0.208 0.000 0.962 3 D HN 0.669 nan 8.370 nan 0.000 0.490 4 Y N -0.969 119.368 120.300 0.062 0.000 2.433 4 Y HA 0.290 4.836 4.550 -0.006 0.000 0.337 4 Y C -0.070 175.884 175.900 0.090 0.000 1.026 4 Y CA -0.943 57.203 58.100 0.076 0.000 1.037 4 Y CB 2.309 40.836 38.460 0.111 0.000 1.245 4 Y HN -0.399 nan 8.280 nan 0.000 0.443 5 T N 2.341 117.006 114.554 0.185 0.000 2.847 5 T HA 0.519 4.865 4.350 -0.006 0.000 0.291 5 T C -1.334 173.430 174.700 0.106 0.000 0.998 5 T CA -0.374 61.784 62.100 0.096 0.000 0.967 5 T CB -0.100 68.777 68.868 0.016 0.000 0.954 5 T HN 0.731 nan 8.240 nan 0.000 0.441 6 c N 5.280 123.950 118.600 0.116 0.000 2.206 6 c HA 0.812 5.379 4.570 -0.006 0.000 0.324 6 c C 1.768 175.891 174.090 0.054 0.000 1.120 6 c CA 0.201 56.595 56.329 0.108 0.000 1.546 6 c CB -0.892 41.736 42.510 0.196 0.000 2.023 6 c HN 1.394 nan 8.230 nan 0.000 0.448 7 G N 4.117 112.940 108.800 0.039 0.000 2.574 7 G HA2 -0.303 3.654 3.960 -0.006 0.000 0.301 7 G HA3 -0.303 3.654 3.960 -0.006 0.000 0.301 7 G C 1.159 176.060 174.900 0.001 0.000 1.166 7 G CA 0.647 45.761 45.100 0.024 0.000 0.971 7 G HN 0.622 nan 8.290 nan 0.000 0.542 8 S N 1.854 117.546 115.700 -0.012 0.000 2.548 8 S HA 0.175 4.642 4.470 -0.006 0.000 0.215 8 S C 0.695 175.245 174.600 -0.083 0.000 0.976 8 S CA 0.198 58.377 58.200 -0.035 0.000 0.908 8 S CB -0.018 63.166 63.200 -0.026 0.000 0.781 8 S HN 0.570 nan 8.310 nan 0.000 0.519 9 N N 1.435 120.066 118.700 -0.114 0.000 2.488 9 N HA 0.210 4.947 4.740 -0.006 0.000 0.274 9 N C -0.862 174.393 175.510 -0.425 0.000 1.111 9 N CA -0.100 52.776 53.050 -0.291 0.000 0.974 9 N CB 1.066 39.374 38.487 -0.298 0.000 1.089 9 N HN 0.130 nan 8.380 nan 0.000 0.465 10 c N 4.238 122.532 118.600 -0.512 0.000 2.281 10 c HA 0.574 5.140 4.570 -0.006 0.000 0.325 10 c C -1.187 172.607 174.090 -0.493 0.000 1.282 10 c CA -0.552 55.558 56.329 -0.366 0.000 1.640 10 c CB -1.513 40.888 42.510 -0.181 0.000 2.288 10 c HN 0.588 nan 8.230 nan 0.000 0.507 11 Y N 3.689 124.033 120.300 0.074 0.000 2.425 11 Y HA 0.542 5.088 4.550 -0.006 0.000 0.344 11 Y C 0.681 176.657 175.900 0.126 0.000 0.969 11 Y CA -0.477 57.682 58.100 0.098 0.000 1.052 11 Y CB 1.774 40.301 38.460 0.112 0.000 1.215 11 Y HN 0.742 nan 8.280 nan 0.000 0.451 12 S N -0.234 115.623 115.700 0.262 0.000 2.713 12 S HA 0.318 4.784 4.470 -0.006 0.000 0.283 12 S C 0.859 175.591 174.600 0.219 0.000 1.161 12 S CA -0.400 57.902 58.200 0.170 0.000 0.999 12 S CB 1.467 64.727 63.200 0.100 0.000 1.039 12 S HN 0.600 nan 8.310 nan 0.000 0.548 13 S N 1.269 117.065 115.700 0.161 0.000 2.382 13 S HA -0.128 4.339 4.470 -0.006 0.000 0.228 13 S C 2.242 176.907 174.600 0.109 0.000 1.027 13 S CA 1.509 59.815 58.200 0.176 0.000 0.991 13 S CB -0.812 62.450 63.200 0.104 0.000 0.823 13 S HN 0.917 nan 8.310 nan 0.000 0.469 14 S N 2.070 117.819 115.700 0.081 0.000 2.382 14 S HA -0.157 4.309 4.470 -0.006 0.000 0.228 14 S C 1.345 175.978 174.600 0.055 0.000 1.027 14 S CA 1.206 59.438 58.200 0.053 0.000 0.991 14 S CB -0.503 62.723 63.200 0.044 0.000 0.823 14 S HN 0.382 nan 8.310 nan 0.000 0.469 15 D N 1.592 122.046 120.400 0.089 0.000 2.117 15 D HA -0.026 4.611 4.640 -0.006 0.000 0.198 15 D C 2.197 178.500 176.300 0.004 0.000 0.982 15 D CA 1.110 55.160 54.000 0.084 0.000 0.828 15 D CB -0.519 40.397 40.800 0.194 0.000 0.967 15 D HN 0.347 nan 8.370 nan 0.000 0.464 16 V N 1.111 121.017 119.914 -0.013 0.000 2.295 16 V HA -0.216 3.901 4.120 -0.006 0.000 0.246 16 V C 2.541 178.594 176.094 -0.068 0.000 1.049 16 V CA 1.669 63.905 62.300 -0.106 0.000 1.024 16 V CB -0.563 31.169 31.823 -0.151 0.000 0.648 16 V HN 0.130 nan 8.190 nan 0.000 0.447 17 S N -0.312 115.370 115.700 -0.031 0.000 2.368 17 S HA -0.215 4.251 4.470 -0.006 0.000 0.225 17 S C 2.078 176.645 174.600 -0.055 0.000 1.030 17 S CA 1.987 60.159 58.200 -0.047 0.000 0.999 17 S CB -0.464 62.719 63.200 -0.028 0.000 0.844 17 S HN 0.683 nan 8.310 nan 0.000 0.459 18 T N 2.315 116.855 114.554 -0.023 0.000 2.708 18 T HA -0.041 4.306 4.350 -0.006 0.000 0.266 18 T C 2.163 176.863 174.700 -0.000 0.000 1.037 18 T CA 1.307 63.401 62.100 -0.010 0.000 1.146 18 T CB -0.499 68.382 68.868 0.021 0.000 0.865 18 T HN 0.473 nan 8.240 nan 0.000 0.435 19 A N 0.984 123.827 122.820 0.038 0.000 1.898 19 A HA -0.127 4.190 4.320 -0.006 0.000 0.216 19 A C 2.271 179.870 177.584 0.024 0.000 1.181 19 A CA 1.743 53.879 52.037 0.165 0.000 0.620 19 A CB -0.736 18.372 19.000 0.179 0.000 0.819 19 A HN 0.548 nan 8.150 nan 0.000 0.442 20 Q N -0.484 119.279 119.800 -0.061 0.000 2.061 20 Q HA -0.176 4.160 4.340 -0.006 0.000 0.204 20 Q C 2.214 177.978 176.000 -0.394 0.000 0.984 20 Q CA 1.707 57.383 55.803 -0.212 0.000 0.846 20 Q CB -0.352 28.279 28.738 -0.178 0.000 0.902 20 Q HN 0.613 nan 8.270 nan 0.000 0.421 21 A N 0.627 123.290 122.820 -0.262 0.000 1.940 21 A HA -0.162 4.155 4.320 -0.006 0.000 0.219 21 A C 2.238 179.646 177.584 -0.294 0.000 1.176 21 A CA 1.784 53.679 52.037 -0.236 0.000 0.631 21 A CB -0.922 17.992 19.000 -0.144 0.000 0.814 21 A HN 0.564 nan 8.150 nan 0.000 0.446 22 A N -0.536 122.076 122.820 -0.347 0.000 1.873 22 A HA 0.161 4.477 4.320 -0.006 0.000 0.215 22 A C 2.448 179.500 177.584 -0.887 0.000 1.186 22 A CA 1.888 53.644 52.037 -0.470 0.000 0.616 22 A CB -1.437 17.384 19.000 -0.298 0.000 0.823 22 A HN 0.729 nan 8.150 nan 0.000 0.442 23 G N -1.822 106.182 108.800 -1.327 0.000 2.446 23 G HA2 -0.285 3.671 3.960 -0.006 0.000 0.217 23 G HA3 -0.285 3.671 3.960 -0.006 0.000 0.217 23 G C 1.585 176.135 174.900 -0.584 0.000 1.168 23 G CA 1.313 45.675 45.100 -1.231 0.000 0.771 23 G HN 0.539 nan 8.290 nan 0.000 0.551 24 Y N 1.132 120.882 120.300 -0.917 0.000 2.200 24 Y HA 0.004 4.550 4.550 -0.006 0.000 0.290 24 Y C 2.812 178.534 175.900 -0.296 0.000 1.137 24 Y CA 1.817 59.517 58.100 -0.667 0.000 1.163 24 Y CB 0.019 38.019 38.460 -0.766 0.000 0.988 24 Y HN -0.010 nan 8.280 nan 0.000 0.518 25 K N 0.440 120.671 120.400 -0.281 0.000 2.057 25 K HA -0.169 4.148 4.320 -0.006 0.000 0.207 25 K C 2.113 178.555 176.600 -0.264 0.000 1.049 25 K CA 1.567 57.710 56.287 -0.241 0.000 0.931 25 K CB -0.674 31.720 32.500 -0.176 0.000 0.714 25 K HN 0.410 nan 8.250 nan 0.000 0.440 26 L N -0.245 120.814 121.223 -0.273 0.000 2.083 26 L HA -0.216 4.120 4.340 -0.006 0.000 0.209 26 L C 2.619 179.391 176.870 -0.164 0.000 1.083 26 L CA 1.479 56.209 54.840 -0.184 0.000 0.752 26 L CB -0.521 41.441 42.059 -0.162 0.000 0.899 26 L HN 0.317 nan 8.230 nan 0.000 0.433 27 H N 0.726 119.621 119.070 -0.290 0.000 2.290 27 H HA -0.253 4.299 4.556 -0.006 0.000 0.298 27 H C 2.161 177.261 175.328 -0.379 0.000 1.087 27 H CA 2.223 58.077 56.048 -0.324 0.000 1.291 27 H CB -0.038 29.499 29.762 -0.375 0.000 1.369 27 H HN 0.491 nan 8.280 nan 0.000 0.492 28 E N -0.596 119.201 120.200 -0.672 0.000 2.204 28 E HA -0.163 4.184 4.350 -0.006 0.000 0.195 28 E C 0.967 177.354 176.600 -0.354 0.000 0.990 28 E CA 1.442 57.491 56.400 -0.584 0.000 0.821 28 E CB -0.025 29.375 29.700 -0.499 0.000 0.750 28 E HN 0.501 nan 8.360 nan 0.000 0.477 29 D N 0.287 120.524 120.400 -0.272 0.000 2.349 29 D HA 0.086 4.723 4.640 -0.006 0.000 0.215 29 D C 0.944 177.155 176.300 -0.148 0.000 1.016 29 D CA 0.964 54.859 54.000 -0.174 0.000 0.870 29 D CB 0.516 41.239 40.800 -0.127 0.000 0.917 29 D HN 0.409 nan 8.370 nan 0.000 0.524 30 G N 1.363 110.052 108.800 -0.185 0.000 2.246 30 G HA2 -0.293 3.663 3.960 -0.006 0.000 0.273 30 G HA3 -0.293 3.663 3.960 -0.006 0.000 0.273 30 G C 0.007 174.874 174.900 -0.055 0.000 1.055 30 G CA 0.173 45.198 45.100 -0.125 0.000 0.851 30 G HN 0.346 nan 8.290 nan 0.000 0.500 31 E N -0.995 119.181 120.200 -0.040 0.000 2.281 31 E HA 0.794 5.141 4.350 -0.006 0.000 0.262 31 E C -0.264 176.380 176.600 0.073 0.000 0.933 31 E CA -0.619 55.788 56.400 0.012 0.000 0.809 31 E CB 1.980 31.680 29.700 0.001 0.000 1.242 31 E HN 0.087 nan 8.360 nan 0.000 0.418 32 T N 0.335 114.958 114.554 0.116 0.000 2.900 32 T HA 0.510 4.857 4.350 -0.006 0.000 0.303 32 T C -1.526 173.315 174.700 0.236 0.000 1.142 32 T CA -0.520 61.701 62.100 0.200 0.000 1.007 32 T CB 1.503 70.467 68.868 0.160 0.000 1.156 32 T HN 0.143 nan 8.240 nan 0.000 0.490 33 V N 1.801 121.934 119.914 0.366 0.000 2.789 33 V HA 0.905 5.022 4.120 -0.006 0.000 0.311 33 V C 0.415 176.757 176.094 0.413 0.000 1.073 33 V CA 0.229 62.738 62.300 0.348 0.000 0.921 33 V CB 1.327 33.409 31.823 0.432 0.000 1.009 33 V HN 1.414 nan 8.190 nan 0.000 0.426 34 G N 3.427 112.392 108.800 0.274 0.000 2.746 34 G HA2 -0.100 3.857 3.960 -0.006 0.000 0.685 34 G HA3 -0.100 3.857 3.960 -0.006 0.000 0.685 34 G C 0.598 175.627 174.900 0.215 0.000 1.350 34 G CA 0.022 45.309 45.100 0.313 0.000 0.837 34 G HN 1.438 nan 8.290 nan 0.000 0.564 35 S N -0.742 115.068 115.700 0.182 0.000 2.447 35 S HA -0.072 4.394 4.470 -0.006 0.000 0.233 35 S C 1.398 176.039 174.600 0.069 0.000 1.006 35 S CA 1.530 59.795 58.200 0.108 0.000 0.957 35 S CB -0.098 63.157 63.200 0.091 0.000 0.773 35 S HN 0.709 nan 8.310 nan 0.000 0.507 36 N N 1.228 119.967 118.700 0.065 0.000 2.314 36 N HA 0.223 4.959 4.740 -0.006 0.000 0.200 36 N C -0.799 174.574 175.510 -0.229 0.000 1.135 36 N CA 0.067 53.049 53.050 -0.114 0.000 0.835 36 N CB 0.125 38.514 38.487 -0.164 0.000 0.989 36 N HN 0.112 nan 8.380 nan 0.000 0.478 37 S N 0.841 116.522 115.700 -0.030 0.000 3.386 37 S HA -0.223 4.243 4.470 -0.006 0.000 0.403 37 S C -0.818 173.827 174.600 0.075 0.000 0.893 37 S CA 0.456 58.697 58.200 0.068 0.000 1.336 37 S CB -1.416 61.828 63.200 0.074 0.000 0.925 37 S HN 0.360 nan 8.310 nan 0.000 0.589 38 Y N 1.817 122.295 120.300 0.298 0.000 2.334 38 Y HA 0.497 5.043 4.550 -0.005 0.000 0.328 38 Y C -1.484 174.745 175.900 0.549 0.000 1.130 38 Y CA -2.173 56.100 58.100 0.287 0.000 1.163 38 Y CB 0.767 39.255 38.460 0.047 0.000 1.207 38 Y HN 0.173 nan 8.280 nan 0.000 0.471 39 P HA 0.148 nan 4.420 nan 0.000 0.277 39 P C -1.135 176.374 177.300 0.348 0.000 1.240 39 P CA 0.027 63.465 63.100 0.563 0.000 0.798 39 P CB 1.327 33.348 31.700 0.535 0.000 0.979 40 H N -1.039 118.248 119.070 0.362 0.000 2.985 40 H HA 0.420 4.973 4.556 -0.005 0.000 0.360 40 H C -0.651 174.853 175.328 0.292 0.000 1.221 40 H CA -1.261 54.948 56.048 0.268 0.000 1.121 40 H CB 1.320 31.133 29.762 0.084 0.000 1.854 40 H HN 0.290 nan 8.280 nan 0.000 0.551 41 K N 1.266 121.929 120.400 0.438 0.000 2.489 41 K HA -0.053 4.263 4.320 -0.006 0.000 0.278 41 K C -1.319 175.378 176.600 0.161 0.000 1.000 41 K CA -0.005 56.348 56.287 0.111 0.000 1.012 41 K CB 0.230 32.735 32.500 0.008 0.000 0.903 41 K HN 0.508 nan 8.250 nan 0.000 0.485 42 Y N 4.347 124.600 120.300 -0.078 0.000 2.353 42 Y HA 0.189 4.737 4.550 -0.003 0.000 0.340 42 Y C 0.063 175.921 175.900 -0.071 0.000 0.972 42 Y CA -0.411 57.673 58.100 -0.027 0.000 1.157 42 Y CB 0.830 39.283 38.460 -0.013 0.000 1.157 42 Y HN 0.704 nan 8.280 nan 0.000 0.495 43 N N 3.477 121.738 118.700 -0.732 0.000 2.494 43 N HA -0.101 4.636 4.740 -0.006 0.000 0.182 43 N C -0.079 175.056 175.510 -0.625 0.000 1.076 43 N CA 0.645 53.305 53.050 -0.651 0.000 0.908 43 N CB -0.089 37.926 38.487 -0.786 0.000 0.967 43 N HN 0.666 nan 8.380 nan 0.000 0.449 44 N N -0.621 117.448 118.700 -1.051 0.000 2.756 44 N HA -0.218 4.519 4.740 -0.006 0.000 0.248 44 N C -0.466 174.858 175.510 -0.311 0.000 1.062 44 N CA 0.193 52.937 53.050 -0.510 0.000 0.696 44 N CB -1.499 36.999 38.487 0.019 0.000 0.946 44 N HN 0.289 nan 8.380 nan 0.000 0.548 45 Y N -0.004 120.113 120.300 -0.305 0.000 2.256 45 Y HA -0.106 4.441 4.550 -0.005 0.000 0.288 45 Y C 2.056 177.814 175.900 -0.236 0.000 1.155 45 Y CA 1.431 59.408 58.100 -0.205 0.000 1.203 45 Y CB -0.219 38.149 38.460 -0.153 0.000 0.980 45 Y HN 0.304 nan 8.280 nan 0.000 0.530 46 E N -0.610 119.472 120.200 -0.197 0.000 2.204 46 E HA 0.029 4.376 4.350 -0.006 0.000 0.194 46 E C 1.876 178.158 176.600 -0.530 0.000 0.989 46 E CA 0.954 57.056 56.400 -0.497 0.000 0.824 46 E CB -0.513 28.520 29.700 -1.112 0.000 0.756 46 E HN 0.423 nan 8.360 nan 0.000 0.477 47 G N 0.248 108.816 108.800 -0.385 0.000 2.225 47 G HA2 -0.287 3.669 3.960 -0.006 0.000 0.264 47 G HA3 -0.287 3.669 3.960 -0.006 0.000 0.264 47 G C -0.213 174.513 174.900 -0.291 0.000 1.060 47 G CA -0.127 44.819 45.100 -0.257 0.000 0.833 47 G HN 0.111 nan 8.290 nan 0.000 0.498 48 F N 0.057 119.800 119.950 -0.346 0.000 2.545 48 F HA 0.334 4.858 4.527 -0.004 0.000 0.348 48 F C 1.220 176.705 175.800 -0.526 0.000 1.163 48 F CA -0.196 57.486 58.000 -0.530 0.000 1.331 48 F CB 0.569 38.962 39.000 -1.012 0.000 1.138 48 F HN 0.118 nan 8.300 nan 0.000 0.602 49 D N 1.888 122.222 120.400 -0.109 0.000 2.896 49 D HA 0.155 4.792 4.640 -0.006 0.000 0.240 49 D C -0.804 175.530 176.300 0.057 0.000 1.193 49 D CA -0.162 53.821 54.000 -0.028 0.000 0.983 49 D CB -0.722 40.095 40.800 0.027 0.000 1.074 49 D HN 0.043 nan 8.370 nan 0.000 0.496 50 F N 0.672 120.670 119.950 0.079 0.000 2.538 50 F HA 0.067 4.591 4.527 -0.006 0.000 0.371 50 F C 2.055 177.907 175.800 0.087 0.000 1.087 50 F CA -0.838 57.178 58.000 0.027 0.000 1.250 50 F CB 0.842 39.794 39.000 -0.079 0.000 1.110 50 F HN 0.185 nan 8.300 nan 0.000 0.570 51 S N 0.527 116.384 115.700 0.261 0.000 2.603 51 S HA 0.145 4.612 4.470 -0.006 0.000 0.220 51 S C 0.325 175.025 174.600 0.168 0.000 0.967 51 S CA -0.144 58.159 58.200 0.171 0.000 0.920 51 S CB -0.370 62.899 63.200 0.115 0.000 0.773 51 S HN 0.273 nan 8.310 nan 0.000 0.529 52 V N 2.765 122.813 119.914 0.222 0.000 2.630 52 V HA 0.526 4.643 4.120 -0.006 0.000 0.305 52 V C 0.226 176.504 176.094 0.307 0.000 1.046 52 V CA -0.766 61.658 62.300 0.207 0.000 0.934 52 V CB 1.963 33.874 31.823 0.147 0.000 1.003 52 V HN 0.594 nan 8.190 nan 0.000 0.451 53 S N 3.233 119.033 115.700 0.166 0.000 2.565 53 S HA 0.402 4.868 4.470 -0.006 0.000 0.276 53 S C 0.232 174.719 174.600 -0.189 0.000 1.326 53 S CA -0.399 57.832 58.200 0.051 0.000 1.045 53 S CB 1.061 64.273 63.200 0.020 0.000 0.918 53 S HN 1.000 nan 8.310 nan 0.000 0.505 54 S N 2.307 117.699 115.700 -0.513 0.000 2.641 54 S HA 0.499 4.966 4.470 -0.006 0.000 0.261 54 S C -2.272 172.085 174.600 -0.405 0.000 1.257 54 S CA -1.123 56.473 58.200 -1.007 0.000 0.983 54 S CB -0.785 61.842 63.200 -0.955 0.000 0.990 54 S HN 0.737 nan 8.310 nan 0.000 0.572 55 P HA 0.267 nan 4.420 nan 0.000 0.272 55 P C -1.355 175.562 177.300 -0.639 0.000 1.230 55 P CA -0.162 62.638 63.100 -0.499 0.000 0.788 55 P CB 0.088 31.603 31.700 -0.307 0.000 0.949 56 Y N -0.303 119.755 120.300 -0.403 0.000 2.509 56 Y HA 0.522 5.068 4.550 -0.007 0.000 0.341 56 Y C 0.046 175.451 175.900 -0.826 0.000 1.038 56 Y CA -0.374 57.475 58.100 -0.417 0.000 1.089 56 Y CB 1.449 39.884 38.460 -0.041 0.000 1.241 56 Y HN 0.272 nan 8.280 nan 0.000 0.468 57 Y N -0.270 119.885 120.300 -0.243 0.000 2.512 57 Y HA 0.445 4.992 4.550 -0.005 0.000 0.348 57 Y C -0.505 175.057 175.900 -0.563 0.000 0.990 57 Y CA -1.522 56.330 58.100 -0.413 0.000 1.033 57 Y CB 2.083 40.101 38.460 -0.737 0.000 1.259 57 Y HN 0.556 nan 8.280 nan 0.000 0.461 58 E N 2.360 122.504 120.200 -0.093 0.000 2.227 58 E HA 0.412 4.759 4.350 -0.006 0.000 0.268 58 E C -1.611 175.071 176.600 0.137 0.000 0.907 58 E CA -0.903 55.451 56.400 -0.078 0.000 0.786 58 E CB 2.937 32.620 29.700 -0.028 0.000 1.191 58 E HN 0.702 nan 8.360 nan 0.000 0.411 59 W N 3.356 124.612 121.300 -0.073 0.000 2.998 59 W HA 0.363 5.019 4.660 -0.007 0.000 0.335 59 W C -3.095 173.246 176.519 -0.297 0.000 1.110 59 W CA -2.430 54.873 57.345 -0.070 0.000 1.230 59 W CB 2.100 31.679 29.460 0.199 0.000 1.405 59 W HN 0.409 nan 8.180 nan 0.000 0.493 60 P HA 0.216 nan 4.420 nan 0.000 0.271 60 P C -0.687 176.187 177.300 -0.709 0.000 1.216 60 P CA 0.175 62.635 63.100 -1.067 0.000 0.776 60 P CB 1.348 32.148 31.700 -1.500 0.000 0.881 61 I N 3.195 123.503 120.570 -0.438 0.000 2.406 61 I HA 0.339 4.506 4.170 -0.006 0.000 0.290 61 I C -1.145 174.842 176.117 -0.217 0.000 0.999 61 I CA -1.075 60.025 61.300 -0.333 0.000 1.124 61 I CB 0.764 38.443 38.000 -0.536 0.000 1.289 61 I HN 0.106 nan 8.210 nan 0.000 0.441 62 L N 6.503 127.696 121.223 -0.050 0.000 2.325 62 L HA 0.365 4.701 4.340 -0.006 0.000 0.279 62 L C 1.511 178.542 176.870 0.269 0.000 1.054 62 L CA -0.468 54.423 54.840 0.085 0.000 0.804 62 L CB 1.909 44.010 42.059 0.069 0.000 1.200 62 L HN 0.770 nan 8.230 nan 0.000 0.436 63 S N -0.309 115.534 115.700 0.238 0.000 2.419 63 S HA -0.192 4.274 4.470 -0.006 0.000 0.235 63 S C 1.799 176.452 174.600 0.088 0.000 1.019 63 S CA 1.211 59.496 58.200 0.141 0.000 0.982 63 S CB -0.382 62.833 63.200 0.024 0.000 0.789 63 S HN 0.822 nan 8.310 nan 0.000 0.490 64 S N 0.768 116.522 115.700 0.090 0.000 2.453 64 S HA 0.333 4.800 4.470 -0.006 0.000 0.231 64 S C 1.830 176.477 174.600 0.077 0.000 1.005 64 S CA 0.849 59.087 58.200 0.063 0.000 0.949 64 S CB -0.868 62.364 63.200 0.052 0.000 0.774 64 S HN 1.536 nan 8.310 nan 0.000 0.510 65 G N 0.641 109.512 108.800 0.119 0.000 2.194 65 G HA2 -0.180 3.777 3.960 -0.006 0.000 0.236 65 G HA3 -0.180 3.777 3.960 -0.006 0.000 0.236 65 G C -0.332 174.624 174.900 0.093 0.000 0.987 65 G CA 0.059 45.228 45.100 0.116 0.000 0.635 65 G HN 0.535 nan 8.290 nan 0.000 0.520 66 D N 0.278 120.728 120.400 0.083 0.000 2.344 66 D HA 0.465 5.101 4.640 -0.006 0.000 0.244 66 D C 0.748 177.108 176.300 0.101 0.000 1.134 66 D CA -0.093 53.952 54.000 0.076 0.000 0.930 66 D CB 1.727 42.562 40.800 0.058 0.000 1.175 66 D HN 0.116 nan 8.370 nan 0.000 0.437 67 V N 2.291 122.274 119.914 0.116 0.000 2.546 67 V HA -0.031 4.086 4.120 -0.006 0.000 0.284 67 V C 0.025 176.236 176.094 0.194 0.000 1.050 67 V CA -0.586 61.833 62.300 0.199 0.000 0.981 67 V CB 0.580 32.523 31.823 0.200 0.000 0.990 67 V HN 0.385 nan 8.190 nan 0.000 0.474 68 Y N 4.556 124.907 120.300 0.085 0.000 2.717 68 Y HA 0.149 4.695 4.550 -0.006 0.000 0.330 68 Y C 1.217 177.161 175.900 0.073 0.000 1.217 68 Y CA 0.707 58.750 58.100 -0.094 0.000 1.506 68 Y CB 0.928 39.029 38.460 -0.597 0.000 1.268 68 Y HN 0.712 nan 8.280 nan 0.000 0.561 69 S N 3.020 118.291 115.700 -0.715 0.000 3.009 69 S HA 0.616 5.083 4.470 -0.006 0.000 0.254 69 S C 0.182 174.417 174.600 -0.609 0.000 1.004 69 S CA -0.012 57.915 58.200 -0.456 0.000 1.119 69 S CB -0.203 62.904 63.200 -0.156 0.000 1.075 69 S HN 1.570 nan 8.310 nan 0.000 0.618 70 G N -0.517 107.526 108.800 -1.261 0.000 2.355 70 G HA2 0.480 4.437 3.960 -0.006 0.000 0.619 70 G HA3 0.480 4.437 3.960 -0.006 0.000 0.619 70 G C 0.164 174.922 174.900 -0.237 0.000 1.337 70 G CA -0.095 44.686 45.100 -0.531 0.000 0.993 70 G HN 1.901 nan 8.290 nan 0.000 0.599 71 G N -0.985 107.839 108.800 0.039 0.000 2.642 71 G HA2 0.253 4.210 3.960 -0.006 0.000 0.231 71 G HA3 0.253 4.210 3.960 -0.006 0.000 0.231 71 G C 0.682 175.717 174.900 0.226 0.000 1.338 71 G CA 0.852 46.011 45.100 0.098 0.000 0.883 71 G HN 2.338 nan 8.290 nan 0.000 0.570 72 S N 1.641 117.436 115.700 0.158 0.000 2.546 72 S HA 0.409 4.876 4.470 -0.006 0.000 0.290 72 S C -0.072 174.623 174.600 0.159 0.000 1.262 72 S CA 0.164 58.447 58.200 0.137 0.000 1.083 72 S CB 0.797 64.043 63.200 0.078 0.000 0.859 72 S HN 0.653 nan 8.310 nan 0.000 0.495 73 P HA 0.230 nan 4.420 nan 0.000 0.255 73 P C 0.933 178.088 177.300 -0.242 0.000 1.248 73 P CA 0.545 63.412 63.100 -0.388 0.000 0.807 73 P CB -0.578 30.664 31.700 -0.763 0.000 1.150 74 G N 0.845 109.601 108.800 -0.073 0.000 2.645 74 G HA2 -0.158 3.799 3.960 -0.006 0.000 0.239 74 G HA3 -0.158 3.799 3.960 -0.006 0.000 0.239 74 G C 0.758 175.651 174.900 -0.011 0.000 1.331 74 G CA -0.066 45.017 45.100 -0.028 0.000 0.890 74 G HN 0.356 nan 8.290 nan 0.000 0.572 75 A N -0.954 121.884 122.820 0.031 0.000 2.252 75 A HA 0.462 4.778 4.320 -0.006 0.000 0.213 75 A C 0.639 178.256 177.584 0.055 0.000 1.188 75 A CA 1.356 53.454 52.037 0.102 0.000 0.863 75 A CB 0.169 19.239 19.000 0.116 0.000 0.893 75 A HN 0.628 nan 8.150 nan 0.000 0.495 76 D N 0.856 121.243 120.400 -0.022 0.000 2.225 76 D HA 0.544 5.181 4.640 -0.006 0.000 0.249 76 D C -0.120 176.047 176.300 -0.221 0.000 1.052 76 D CA 0.046 53.991 54.000 -0.093 0.000 0.909 76 D CB 0.944 41.735 40.800 -0.016 0.000 1.186 76 D HN 0.044 nan 8.370 nan 0.000 0.431 77 R N 0.402 120.748 120.500 -0.255 0.000 2.651 77 R HA 0.431 4.768 4.340 -0.006 0.000 0.278 77 R C -0.830 175.290 176.300 -0.300 0.000 1.010 77 R CA -0.959 54.968 56.100 -0.288 0.000 0.896 77 R CB 1.697 31.848 30.300 -0.247 0.000 1.211 77 R HN 0.335 nan 8.270 nan 0.000 0.456 78 V N -0.567 119.215 119.914 -0.219 0.000 2.481 78 V HA 0.663 4.780 4.120 -0.006 0.000 0.286 78 V C -0.026 175.977 176.094 -0.151 0.000 1.042 78 V CA -0.693 61.493 62.300 -0.189 0.000 0.928 78 V CB 1.790 33.575 31.823 -0.064 0.000 0.986 78 V HN 0.348 nan 8.190 nan 0.000 0.462 79 V N 6.842 126.572 119.914 -0.307 0.000 2.384 79 V HA 0.676 4.792 4.120 -0.006 0.000 0.287 79 V C -0.210 175.713 176.094 -0.285 0.000 1.020 79 V CA -0.265 61.772 62.300 -0.438 0.000 0.850 79 V CB 0.901 32.252 31.823 -0.788 0.000 0.987 79 V HN 0.984 nan 8.190 nan 0.000 0.436 80 F N 3.039 122.935 119.950 -0.091 0.000 2.640 80 F HA 0.865 5.389 4.527 -0.005 0.000 0.324 80 F C -0.278 175.608 175.800 0.144 0.000 1.077 80 F CA -1.152 56.833 58.000 -0.025 0.000 0.965 80 F CB 1.357 40.349 39.000 -0.013 0.000 1.351 80 F HN 0.477 nan 8.300 nan 0.000 0.487 81 N N -0.680 118.227 118.700 0.346 0.000 2.741 81 N HA 0.242 4.979 4.740 -0.006 0.000 0.310 81 N C 0.356 176.130 175.510 0.439 0.000 1.295 81 N CA -0.534 52.697 53.050 0.302 0.000 0.893 81 N CB 0.256 38.849 38.487 0.176 0.000 1.247 81 N HN 0.650 nan 8.380 nan 0.000 0.596 82 E N -0.169 120.253 120.200 0.370 0.000 2.209 82 E HA -0.135 4.212 4.350 -0.006 0.000 0.196 82 E C 0.272 177.100 176.600 0.379 0.000 0.993 82 E CA 0.996 57.655 56.400 0.432 0.000 0.819 82 E CB -0.472 29.414 29.700 0.310 0.000 0.745 82 E HN 0.628 nan 8.360 nan 0.000 0.477 83 N N 0.651 119.468 118.700 0.196 0.000 2.322 83 N HA 0.002 4.739 4.740 -0.006 0.000 0.194 83 N C -0.071 175.345 175.510 -0.157 0.000 1.126 83 N CA -0.062 53.020 53.050 0.053 0.000 0.845 83 N CB -0.015 38.493 38.487 0.035 0.000 0.976 83 N HN 0.197 nan 8.380 nan 0.000 0.475 84 N N 1.133 119.666 118.700 -0.279 0.000 2.747 84 N HA -0.204 4.533 4.740 -0.006 0.000 0.249 84 N C -1.074 174.283 175.510 -0.254 0.000 1.107 84 N CA 0.143 52.812 53.050 -0.636 0.000 0.707 84 N CB -0.483 37.221 38.487 -1.305 0.000 1.054 84 N HN 0.419 nan 8.380 nan 0.000 0.555 85 Q N 0.906 120.669 119.800 -0.062 0.000 2.235 85 Q HA 0.339 4.676 4.340 -0.006 0.000 0.250 85 Q C 0.106 176.110 176.000 0.006 0.000 0.909 85 Q CA -0.439 55.347 55.803 -0.030 0.000 0.910 85 Q CB 1.926 30.669 28.738 0.010 0.000 1.223 85 Q HN 0.250 nan 8.270 nan 0.000 0.432 86 L N 2.212 123.414 121.223 -0.034 0.000 2.361 86 L HA 0.166 4.502 4.340 -0.006 0.000 0.278 86 L C 0.363 177.150 176.870 -0.139 0.000 1.113 86 L CA 0.290 55.089 54.840 -0.069 0.000 0.849 86 L CB 0.780 42.793 42.059 -0.077 0.000 1.155 86 L HN 0.909 nan 8.230 nan 0.000 0.452 87 A N 4.372 127.009 122.820 -0.305 0.000 1.901 87 A HA 0.495 4.812 4.320 -0.006 0.000 0.210 87 A C 0.820 177.978 177.584 -0.710 0.000 1.208 87 A CA 0.826 52.488 52.037 -0.625 0.000 0.644 87 A CB 0.008 18.307 19.000 -1.169 0.000 0.863 87 A HN 0.849 nan 8.150 nan 0.000 0.454 88 G N -2.548 105.848 108.800 -0.674 0.000 2.356 88 G HA2 0.460 4.416 3.960 -0.006 0.000 0.294 88 G HA3 0.460 4.416 3.960 -0.006 0.000 0.294 88 G C -1.855 172.772 174.900 -0.454 0.000 1.423 88 G CA -0.049 44.791 45.100 -0.433 0.000 0.806 88 G HN 0.522 nan 8.290 nan 0.000 0.527 89 V N 1.195 120.864 119.914 -0.408 0.000 2.409 89 V HA 0.670 4.787 4.120 -0.006 0.000 0.291 89 V C 0.348 176.253 176.094 -0.315 0.000 1.020 89 V CA -0.538 61.499 62.300 -0.438 0.000 0.848 89 V CB 0.840 32.282 31.823 -0.635 0.000 0.990 89 V HN 0.862 nan 8.190 nan 0.000 0.430 90 I N 1.568 121.951 120.570 -0.313 0.000 3.067 90 I HA 0.954 5.120 4.170 -0.006 0.000 0.312 90 I C -0.386 175.613 176.117 -0.198 0.000 1.073 90 I CA -0.498 60.649 61.300 -0.255 0.000 1.016 90 I CB 2.622 40.462 38.000 -0.268 0.000 1.227 90 I HN 0.540 nan 8.210 nan 0.000 0.456 91 T N -0.376 114.088 114.554 -0.150 0.000 2.894 91 T HA 0.402 4.748 4.350 -0.006 0.000 0.309 91 T C 0.049 174.662 174.700 -0.144 0.000 1.208 91 T CA -0.398 61.629 62.100 -0.121 0.000 1.016 91 T CB 1.226 70.089 68.868 -0.007 0.000 1.192 91 T HN 0.729 nan 8.240 nan 0.000 0.491 92 H N 1.650 120.760 119.070 0.067 0.000 2.551 92 H HA 0.181 4.733 4.556 -0.006 0.000 0.266 92 H C 0.723 176.090 175.328 0.066 0.000 0.964 92 H CA 0.424 56.521 56.048 0.080 0.000 1.180 92 H CB 0.232 30.038 29.762 0.075 0.000 1.408 92 H HN 0.466 nan 8.280 nan 0.000 0.563 93 T N 0.258 114.892 114.554 0.133 0.000 2.888 93 T HA 0.240 4.587 4.350 -0.006 0.000 0.301 93 T C 1.210 175.958 174.700 0.080 0.000 1.001 93 T CA 0.887 63.043 62.100 0.094 0.000 1.147 93 T CB 0.593 69.503 68.868 0.070 0.000 0.931 93 T HN 0.617 nan 8.240 nan 0.000 0.541 94 G N 1.970 110.813 108.800 0.072 0.000 2.162 94 G HA2 -0.040 3.917 3.960 -0.006 0.000 0.260 94 G HA3 -0.040 3.917 3.960 -0.006 0.000 0.260 94 G C 0.120 175.064 174.900 0.073 0.000 0.976 94 G CA -0.047 45.090 45.100 0.063 0.000 0.655 94 G HN 1.178 nan 8.290 nan 0.000 0.533 95 A N -0.131 122.745 122.820 0.094 0.000 2.355 95 A HA 0.847 5.163 4.320 -0.006 0.000 0.317 95 A C 0.423 178.068 177.584 0.101 0.000 1.094 95 A CA 0.462 52.563 52.037 0.105 0.000 0.764 95 A CB 1.270 20.355 19.000 0.142 0.000 1.230 95 A HN 1.003 nan 8.150 nan 0.000 0.448 96 S N 1.255 117.002 115.700 0.078 0.000 2.549 96 S HA 0.449 4.916 4.470 -0.006 0.000 0.286 96 S C 1.383 176.024 174.600 0.068 0.000 1.314 96 S CA 0.686 58.921 58.200 0.060 0.000 1.062 96 S CB 0.457 63.681 63.200 0.039 0.000 0.865 96 S HN 2.216 nan 8.310 nan 0.000 0.498 97 G N 3.992 112.821 108.800 0.048 0.000 2.651 97 G HA2 -0.368 3.589 3.960 -0.006 0.000 0.315 97 G HA3 -0.368 3.589 3.960 -0.006 0.000 0.315 97 G C 0.235 175.162 174.900 0.046 0.000 1.258 97 G CA 0.801 45.922 45.100 0.034 0.000 1.002 97 G HN 0.776 nan 8.290 nan 0.000 0.551 98 N N 1.614 120.341 118.700 0.045 0.000 2.251 98 N HA 0.228 4.965 4.740 -0.006 0.000 0.217 98 N C 0.418 176.090 175.510 0.269 0.000 1.124 98 N CA 0.005 53.072 53.050 0.029 0.000 0.843 98 N CB 0.136 38.608 38.487 -0.025 0.000 1.024 98 N HN 0.532 nan 8.380 nan 0.000 0.501 99 N N 0.645 119.498 118.700 0.256 0.000 2.317 99 N HA 0.496 5.233 4.740 -0.006 0.000 0.245 99 N C -0.503 175.211 175.510 0.339 0.000 1.294 99 N CA -0.146 53.062 53.050 0.264 0.000 0.924 99 N CB 0.638 39.209 38.487 0.139 0.000 1.186 99 N HN 0.075 nan 8.380 nan 0.000 0.495 100 A N -0.357 122.596 122.820 0.221 0.000 2.515 100 A HA 0.718 5.035 4.320 -0.006 0.000 0.296 100 A C -1.016 176.737 177.584 0.280 0.000 1.094 100 A CA -0.641 51.485 52.037 0.149 0.000 0.718 100 A CB 0.944 19.978 19.000 0.055 0.000 1.307 100 A HN 0.448 nan 8.150 nan 0.000 0.408 101 V N -1.677 118.379 119.914 0.237 0.000 3.040 101 V HA 0.689 4.805 4.120 -0.006 0.000 0.312 101 V C -0.348 175.805 176.094 0.098 0.000 1.115 101 V CA -0.869 61.606 62.300 0.292 0.000 0.998 101 V CB 1.567 33.483 31.823 0.156 0.000 1.042 101 V HN 0.922 nan 8.190 nan 0.000 0.433 102 E N 0.510 120.678 120.200 -0.053 0.000 2.343 102 E HA 0.350 4.696 4.350 -0.006 0.000 0.269 102 E C -0.789 175.771 176.600 -0.067 0.000 1.047 102 E CA -0.458 55.794 56.400 -0.247 0.000 0.874 102 E CB 1.384 30.872 29.700 -0.353 0.000 1.033 102 E HN 0.865 nan 8.360 nan 0.000 0.409 103 c N 2.740 121.314 118.600 -0.043 0.000 2.601 103 c HA 0.229 4.796 4.570 -0.006 0.000 0.409 103 c C 1.097 175.244 174.090 0.095 0.000 1.293 103 c CA -0.600 55.762 56.329 0.055 0.000 2.101 103 c CB -0.243 42.332 42.510 0.108 0.000 2.639 103 c HN 0.709 nan 8.230 nan 0.000 0.592 104 T N 0.000 114.602 114.554 0.079 0.000 3.816 104 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 104 T CA 0.000 62.128 62.100 0.047 0.000 1.349 104 T CB 0.000 68.883 68.868 0.025 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658