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 1fwf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIPGEYHVKP GQIALNTGRA TCRVVVENHG DRPIQVGSHY HFAEVNPALK DATA SEQUENCE FDRQQAAGYR LNIPAGTAVR FEPGQKREVE LVAFAGHRAV FGFRGEVMGP DATA SEQUENCE L 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 I N 6.608 127.167 120.570 -0.018 0.000 2.439 2 I HA 0.384 4.554 4.170 -0.000 0.000 0.285 2 I C -2.159 173.947 176.117 -0.018 0.000 1.021 2 I CA -1.711 59.576 61.300 -0.021 0.000 1.091 2 I CB 2.511 40.493 38.000 -0.030 0.000 1.242 2 I HN 0.426 nan 8.210 nan 0.000 0.439 3 P HA 0.024 nan 4.420 nan 0.000 0.262 3 P C 0.829 178.121 177.300 -0.014 0.000 1.182 3 P CA 0.684 63.779 63.100 -0.010 0.000 0.761 3 P CB 0.485 32.178 31.700 -0.010 0.000 0.795 4 G N 1.834 110.639 108.800 0.007 0.000 2.203 4 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.263 4 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.263 4 G C 0.195 175.101 174.900 0.010 0.000 1.012 4 G CA 0.402 45.516 45.100 0.022 0.000 0.749 4 G HN 0.731 nan 8.290 nan 0.000 0.512 5 E N -0.267 119.937 120.200 0.007 0.000 2.404 5 E HA 0.401 4.751 4.350 -0.000 0.000 0.261 5 E C -0.109 176.594 176.600 0.171 0.000 1.074 5 E CA -0.603 55.795 56.400 -0.003 0.000 0.917 5 E CB 0.677 30.376 29.700 -0.001 0.000 0.965 5 E HN 0.487 nan 8.360 nan 0.000 0.433 6 Y N 0.205 120.530 120.300 0.042 0.000 2.403 6 Y HA 0.197 4.747 4.550 -0.000 0.000 0.323 6 Y C 0.342 176.316 175.900 0.123 0.000 1.226 6 Y CA -0.930 57.209 58.100 0.066 0.000 1.235 6 Y CB 1.435 39.925 38.460 0.050 0.000 1.248 6 Y HN 0.655 nan 8.280 nan 0.000 0.489 7 H N 1.723 120.892 119.070 0.164 0.000 2.569 7 H HA 0.348 4.904 4.556 -0.000 0.000 0.247 7 H C -1.670 173.688 175.328 0.049 0.000 1.346 7 H CA -0.587 55.512 56.048 0.085 0.000 1.502 7 H CB 0.449 30.242 29.762 0.053 0.000 1.512 7 H HN 0.378 nan 8.280 nan 0.000 0.502 8 V N 5.200 125.188 119.914 0.124 0.000 2.508 8 V HA 0.006 4.126 4.120 -0.000 0.000 0.281 8 V C 0.348 176.407 176.094 -0.058 0.000 1.041 8 V CA -0.289 62.013 62.300 0.004 0.000 1.016 8 V CB 0.732 32.592 31.823 0.061 0.000 0.984 8 V HN 0.654 nan 8.190 nan 0.000 0.478 9 K N 7.142 127.472 120.400 -0.118 0.000 2.298 9 K HA 0.461 4.781 4.320 -0.000 0.000 0.280 9 K C -2.191 174.381 176.600 -0.045 0.000 1.032 9 K CA -1.188 55.031 56.287 -0.113 0.000 0.958 9 K CB 0.396 32.821 32.500 -0.126 0.000 0.978 9 K HN 0.497 nan 8.250 nan 0.000 0.472 10 P HA 0.226 nan 4.420 nan 0.000 0.269 10 P C 0.126 177.420 177.300 -0.010 0.000 1.215 10 P CA 0.067 63.164 63.100 -0.004 0.000 0.780 10 P CB 0.933 32.636 31.700 0.006 0.000 0.898 11 G N 0.891 109.689 108.800 -0.003 0.000 2.302 11 G HA2 0.145 4.105 3.960 -0.000 0.000 0.276 11 G HA3 0.145 4.105 3.960 -0.000 0.000 0.276 11 G C -1.966 172.932 174.900 -0.003 0.000 1.316 11 G CA -0.715 44.382 45.100 -0.005 0.000 0.988 11 G HN 0.625 nan 8.290 nan 0.000 0.479 12 Q N -1.031 118.766 119.800 -0.005 0.000 2.501 12 Q HA 0.675 5.015 4.340 -0.000 0.000 0.288 12 Q C -1.085 174.913 176.000 -0.004 0.000 1.051 12 Q CA -1.035 54.767 55.803 -0.003 0.000 0.788 12 Q CB 2.702 31.439 28.738 -0.002 0.000 1.469 12 Q HN 0.493 nan 8.270 nan 0.000 0.416 13 I N 1.153 121.722 120.570 -0.002 0.000 2.404 13 I HA 0.521 4.691 4.170 -0.000 0.000 0.293 13 I C -0.391 175.727 176.117 0.001 0.000 0.992 13 I CA -0.617 60.682 61.300 -0.001 0.000 1.149 13 I CB 1.410 39.411 38.000 0.001 0.000 1.315 13 I HN 0.689 nan 8.210 nan 0.000 0.446 14 A N 7.778 130.598 122.820 0.000 0.000 2.276 14 A HA 0.693 5.013 4.320 -0.000 0.000 0.300 14 A C -0.281 177.306 177.584 0.005 0.000 1.235 14 A CA -0.428 51.610 52.037 0.001 0.000 0.867 14 A CB 0.362 19.361 19.000 -0.001 0.000 1.137 14 A HN 0.687 nan 8.150 nan 0.000 0.527 15 L N 1.854 123.081 121.223 0.007 0.000 2.343 15 L HA 0.338 4.678 4.340 -0.000 0.000 0.275 15 L C 0.321 177.197 176.870 0.010 0.000 1.056 15 L CA -0.716 54.132 54.840 0.013 0.000 0.804 15 L CB 0.712 42.781 42.059 0.017 0.000 1.203 15 L HN 0.942 nan 8.230 nan 0.000 0.440 16 N N -0.301 118.409 118.700 0.017 0.000 2.714 16 N HA -0.189 4.551 4.740 -0.000 0.000 0.252 16 N C -0.187 175.327 175.510 0.006 0.000 1.014 16 N CA 0.766 53.824 53.050 0.013 0.000 0.735 16 N CB -1.118 37.371 38.487 0.004 0.000 0.924 16 N HN 0.864 nan 8.380 nan 0.000 0.540 17 T N -2.929 111.629 114.554 0.007 0.000 2.918 17 T HA 0.450 4.800 4.350 -0.000 0.000 0.302 17 T C 1.474 176.176 174.700 0.004 0.000 1.045 17 T CA 0.053 62.155 62.100 0.004 0.000 1.114 17 T CB 1.698 70.568 68.868 0.003 0.000 0.965 17 T HN 0.861 nan 8.240 nan 0.000 0.540 18 G N 1.984 110.786 108.800 0.003 0.000 2.147 18 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.244 18 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.244 18 G C 0.023 174.924 174.900 0.003 0.000 1.005 18 G CA 0.099 45.201 45.100 0.003 0.000 0.713 18 G HN 0.967 nan 8.290 nan 0.000 0.515 19 R N -0.276 120.226 120.500 0.003 0.000 2.686 19 R HA 0.710 5.050 4.340 -0.000 0.000 0.286 19 R C 0.506 176.815 176.300 0.014 0.000 0.969 19 R CA -0.236 55.864 56.100 0.000 0.000 0.898 19 R CB 1.614 31.909 30.300 -0.009 0.000 1.183 19 R HN 0.599 nan 8.270 nan 0.000 0.456 20 A N 1.620 124.451 122.820 0.019 0.000 2.546 20 A HA 0.261 4.581 4.320 -0.000 0.000 0.243 20 A C 0.255 177.934 177.584 0.158 0.000 1.063 20 A CA 0.358 52.440 52.037 0.074 0.000 0.757 20 A CB -0.065 18.986 19.000 0.084 0.000 0.991 20 A HN 0.754 nan 8.150 nan 0.000 0.503 21 T N -1.418 113.224 114.554 0.147 0.000 2.887 21 T HA 0.725 5.075 4.350 -0.000 0.000 0.292 21 T C -0.375 174.334 174.700 0.014 0.000 1.087 21 T CA -0.214 61.962 62.100 0.126 0.000 1.009 21 T CB 1.052 69.937 68.868 0.029 0.000 1.203 21 T HN 2.090 nan 8.240 nan 0.000 0.518 22 C N 0.139 119.362 119.300 -0.127 0.000 3.241 22 C HA 0.806 5.266 4.460 -0.000 0.000 0.348 22 C C -0.988 173.872 174.990 -0.218 0.000 1.180 22 C CA -1.130 57.760 59.018 -0.213 0.000 1.273 22 C CB 0.845 28.358 27.740 -0.378 0.000 1.620 22 C HN 1.219 nan 8.230 nan 0.000 0.510 23 R N 1.680 122.084 120.500 -0.161 0.000 2.474 23 R HA 0.874 5.214 4.340 -0.000 0.000 0.295 23 R C -1.196 175.022 176.300 -0.136 0.000 0.980 23 R CA -0.615 55.398 56.100 -0.145 0.000 0.934 23 R CB 2.001 32.245 30.300 -0.094 0.000 1.101 23 R HN 0.665 nan 8.270 nan 0.000 0.469 24 V N 2.545 122.375 119.914 -0.140 0.000 2.808 24 V HA 0.222 4.342 4.120 -0.000 0.000 0.308 24 V C -0.358 175.712 176.094 -0.040 0.000 1.099 24 V CA -0.952 61.297 62.300 -0.084 0.000 0.920 24 V CB 2.444 34.199 31.823 -0.114 0.000 1.014 24 V HN 0.464 nan 8.190 nan 0.000 0.425 25 V N 5.093 125.022 119.914 0.025 0.000 2.461 25 V HA 0.473 4.593 4.120 -0.000 0.000 0.275 25 V C -0.112 176.049 176.094 0.113 0.000 1.047 25 V CA -0.219 62.117 62.300 0.059 0.000 0.955 25 V CB 1.535 33.394 31.823 0.060 0.000 0.988 25 V HN 0.612 nan 8.190 nan 0.000 0.471 26 V N 4.580 124.573 119.914 0.132 0.000 2.604 26 V HA 0.540 4.660 4.120 -0.000 0.000 0.305 26 V C -0.309 175.885 176.094 0.166 0.000 1.043 26 V CA -0.673 61.711 62.300 0.141 0.000 0.888 26 V CB 1.954 33.795 31.823 0.031 0.000 0.995 26 V HN 0.946 nan 8.190 nan 0.000 0.429 27 E N 3.043 123.336 120.200 0.153 0.000 2.224 27 E HA 0.349 4.699 4.350 -0.000 0.000 0.265 27 E C -1.036 175.684 176.600 0.200 0.000 0.878 27 E CA -0.757 55.761 56.400 0.196 0.000 0.759 27 E CB 1.495 31.354 29.700 0.264 0.000 1.164 27 E HN 0.677 nan 8.360 nan 0.000 0.414 28 N N 2.668 121.460 118.700 0.154 0.000 2.401 28 N HA 0.067 4.807 4.740 -0.000 0.000 0.255 28 N C -0.378 175.224 175.510 0.154 0.000 1.110 28 N CA 0.224 53.342 53.050 0.114 0.000 0.949 28 N CB 0.504 39.055 38.487 0.107 0.000 1.110 28 N HN 0.522 nan 8.380 nan 0.000 0.490 29 H N 0.857 119.922 119.070 -0.008 0.000 2.539 29 H HA 0.310 4.866 4.556 -0.000 0.000 0.269 29 H C 1.110 176.436 175.328 -0.004 0.000 0.980 29 H CA 0.241 56.287 56.048 -0.003 0.000 1.152 29 H CB 0.216 29.971 29.762 -0.012 0.000 1.407 29 H HN 0.560 nan 8.280 nan 0.000 0.564 30 G N 0.097 108.953 108.800 0.093 0.000 2.580 30 G HA2 0.086 4.046 3.960 -0.000 0.000 0.278 30 G HA3 0.086 4.046 3.960 -0.000 0.000 0.278 30 G C 0.350 175.269 174.900 0.032 0.000 1.212 30 G CA -0.123 45.007 45.100 0.050 0.000 0.939 30 G HN 0.377 nan 8.290 nan 0.000 0.513 31 D N -1.535 118.879 120.400 0.024 0.000 2.349 31 D HA 0.063 4.703 4.640 -0.000 0.000 0.214 31 D C 0.791 177.103 176.300 0.020 0.000 1.063 31 D CA -0.025 53.985 54.000 0.017 0.000 0.847 31 D CB 0.398 41.206 40.800 0.012 0.000 0.933 31 D HN 0.235 nan 8.370 nan 0.000 0.513 32 R N 0.834 121.349 120.500 0.025 0.000 2.750 32 R HA 0.464 4.804 4.340 -0.000 0.000 0.281 32 R C -2.586 173.737 176.300 0.039 0.000 0.972 32 R CA -1.907 54.209 56.100 0.027 0.000 0.912 32 R CB 2.154 32.467 30.300 0.021 0.000 1.187 32 R HN -0.027 nan 8.270 nan 0.000 0.464 33 P HA 0.083 nan 4.420 nan 0.000 0.269 33 P C -0.693 176.651 177.300 0.072 0.000 1.209 33 P CA 0.305 63.446 63.100 0.068 0.000 0.776 33 P CB 0.932 32.665 31.700 0.055 0.000 0.876 34 I N 1.546 122.188 120.570 0.119 0.000 2.533 34 I HA 0.322 4.492 4.170 -0.000 0.000 0.290 34 I C 0.060 176.299 176.117 0.203 0.000 1.056 34 I CA -0.626 60.740 61.300 0.110 0.000 1.057 34 I CB 2.395 40.425 38.000 0.050 0.000 1.240 34 I HN 0.304 nan 8.210 nan 0.000 0.423 35 Q N 4.927 124.803 119.800 0.127 0.000 2.330 35 Q HA 0.625 4.965 4.340 -0.000 0.000 0.269 35 Q C -1.724 174.340 176.000 0.106 0.000 1.022 35 Q CA -0.645 55.241 55.803 0.139 0.000 0.796 35 Q CB 2.641 31.426 28.738 0.078 0.000 1.271 35 Q HN 0.495 nan 8.270 nan 0.000 0.450 36 V N 2.780 122.800 119.914 0.177 0.000 2.417 36 V HA 0.621 4.740 4.120 -0.000 0.000 0.291 36 V C 0.591 176.795 176.094 0.183 0.000 1.024 36 V CA -0.674 61.714 62.300 0.147 0.000 0.861 36 V CB 1.480 33.465 31.823 0.270 0.000 0.985 36 V HN 0.879 nan 8.190 nan 0.000 0.436 37 G N 2.147 111.065 108.800 0.196 0.000 2.572 37 G HA2 0.351 4.311 3.960 -0.000 0.000 0.261 37 G HA3 0.351 4.311 3.960 -0.000 0.000 0.261 37 G C 1.179 176.254 174.900 0.291 0.000 1.197 37 G CA 0.327 45.571 45.100 0.239 0.000 0.870 37 G HN 0.961 nan 8.290 nan 0.000 0.548 38 S N -0.101 115.761 115.700 0.270 0.000 2.387 38 S HA -0.217 4.253 4.470 -0.000 0.000 0.230 38 S C 1.575 176.319 174.600 0.240 0.000 1.035 38 S CA 1.861 60.211 58.200 0.250 0.000 1.014 38 S CB -0.365 63.013 63.200 0.297 0.000 0.836 38 S HN 0.629 nan 8.310 nan 0.000 0.466 39 H N -0.928 118.315 119.070 0.289 0.000 2.520 39 H HA 0.410 4.966 4.556 -0.000 0.000 0.284 39 H C -0.368 175.277 175.328 0.528 0.000 1.037 39 H CA -0.733 55.545 56.048 0.384 0.000 1.168 39 H CB -0.268 29.691 29.762 0.327 0.000 1.497 39 H HN 0.549 nan 8.280 nan 0.000 0.547 40 Y N 1.450 122.023 120.300 0.454 0.000 2.411 40 Y HA 0.004 4.554 4.550 -0.000 0.000 0.333 40 Y C 0.752 176.821 175.900 0.282 0.000 1.186 40 Y CA -0.281 58.105 58.100 0.477 0.000 1.381 40 Y CB 0.301 38.985 38.460 0.374 0.000 1.273 40 Y HN 0.285 nan 8.280 nan 0.000 0.546 41 H N 7.313 126.043 119.070 -0.567 0.000 3.215 41 H HA -0.080 4.476 4.556 -0.000 0.000 0.253 41 H C 0.569 175.874 175.328 -0.039 0.000 1.102 41 H CA -0.023 55.742 56.048 -0.471 0.000 1.482 41 H CB 0.083 29.154 29.762 -1.151 0.000 1.542 41 H HN 0.948 nan 8.280 nan 0.000 0.498 42 F N 4.350 124.258 119.950 -0.070 0.000 2.154 42 F HA -0.269 4.258 4.527 -0.000 0.000 0.301 42 F C 2.340 178.138 175.800 -0.003 0.000 1.087 42 F CA 1.641 59.632 58.000 -0.014 0.000 1.274 42 F CB -0.263 38.680 39.000 -0.096 0.000 1.009 42 F HN 0.714 nan 8.300 nan 0.000 0.485 43 A N -0.767 121.895 122.820 -0.265 0.000 2.125 43 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 43 A C 1.642 179.077 177.584 -0.248 0.000 1.156 43 A CA 1.552 53.450 52.037 -0.232 0.000 0.671 43 A CB -0.603 18.182 19.000 -0.358 0.000 0.794 43 A HN 0.556 nan 8.150 nan 0.000 0.459 44 E N 0.069 120.117 120.200 -0.253 0.000 2.569 44 E HA 0.198 4.548 4.350 -0.000 0.000 0.205 44 E C 0.144 176.892 176.600 0.247 0.000 1.006 44 E CA -0.214 56.194 56.400 0.013 0.000 0.985 44 E CB 0.468 30.215 29.700 0.078 0.000 1.060 44 E HN 0.540 nan 8.360 nan 0.000 0.460 45 V N -0.854 119.115 119.914 0.092 0.000 3.441 45 V HA 0.119 4.239 4.120 -0.000 0.000 0.300 45 V C 0.715 176.758 176.094 -0.086 0.000 1.091 45 V CA -1.141 61.105 62.300 -0.090 0.000 1.099 45 V CB 0.533 32.098 31.823 -0.429 0.000 1.138 45 V HN 0.107 nan 8.190 nan 0.000 0.471 46 N N 2.054 120.671 118.700 -0.139 0.000 2.294 46 N HA 0.013 4.753 4.740 -0.000 0.000 0.263 46 N C -1.628 173.827 175.510 -0.090 0.000 1.281 46 N CA -0.705 52.291 53.050 -0.089 0.000 0.846 46 N CB 0.871 39.299 38.487 -0.099 0.000 1.061 46 N HN 0.510 nan 8.380 nan 0.000 0.478 47 P HA -0.114 nan 4.420 nan 0.000 0.220 47 P C 0.596 177.837 177.300 -0.098 0.000 1.144 47 P CA 1.312 64.356 63.100 -0.094 0.000 0.800 47 P CB 0.124 31.784 31.700 -0.066 0.000 0.772 48 A N -1.118 121.661 122.820 -0.067 0.000 2.119 48 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 48 A C 1.075 178.633 177.584 -0.044 0.000 1.153 48 A CA 0.547 52.562 52.037 -0.038 0.000 0.692 48 A CB -0.980 18.017 19.000 -0.004 0.000 0.799 48 A HN 0.143 nan 8.150 nan 0.000 0.458 49 L N 0.949 122.123 121.223 -0.081 0.000 2.315 49 L HA 0.170 4.510 4.340 -0.000 0.000 0.283 49 L C 0.381 177.248 176.870 -0.006 0.000 1.089 49 L CA -0.132 54.670 54.840 -0.064 0.000 0.833 49 L CB 0.738 42.703 42.059 -0.156 0.000 1.170 49 L HN 0.215 nan 8.230 nan 0.000 0.442 50 K N 5.743 126.135 120.400 -0.013 0.000 2.211 50 K HA 0.579 4.899 4.320 -0.000 0.000 0.275 50 K C -1.010 175.662 176.600 0.119 0.000 1.024 50 K CA -0.343 55.874 56.287 -0.115 0.000 0.887 50 K CB 0.785 33.075 32.500 -0.350 0.000 1.084 50 K HN 0.435 nan 8.250 nan 0.000 0.463 51 F N -0.140 119.748 119.950 -0.102 0.000 2.926 51 F HA 0.219 4.746 4.527 -0.000 0.000 0.321 51 F C -1.226 174.545 175.800 -0.048 0.000 1.168 51 F CA -1.394 56.579 58.000 -0.045 0.000 0.890 51 F CB 0.573 39.582 39.000 0.015 0.000 1.357 51 F HN 0.258 nan 8.300 nan 0.000 0.468 52 D N 1.663 122.144 120.400 0.135 0.000 2.416 52 D HA 0.206 4.845 4.640 -0.000 0.000 0.240 52 D C 1.079 177.375 176.300 -0.007 0.000 1.250 52 D CA -0.066 53.936 54.000 0.003 0.000 0.967 52 D CB 0.588 41.423 40.800 0.057 0.000 1.059 52 D HN 0.493 nan 8.370 nan 0.000 0.512 53 R N 2.583 122.880 120.500 -0.338 0.000 2.120 53 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 53 R C 1.782 178.057 176.300 -0.042 0.000 1.123 53 R CA 0.627 56.552 56.100 -0.292 0.000 0.975 53 R CB -0.453 29.592 30.300 -0.425 0.000 0.866 53 R HN 0.576 nan 8.270 nan 0.000 0.446 54 Q N 0.873 120.648 119.800 -0.042 0.000 2.124 54 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 54 Q C 2.033 178.060 176.000 0.044 0.000 0.977 54 Q CA 1.651 57.456 55.803 0.004 0.000 0.850 54 Q CB 0.122 28.853 28.738 -0.012 0.000 0.901 54 Q HN 0.219 nan 8.270 nan 0.000 0.429 55 Q N -0.265 119.560 119.800 0.041 0.000 2.187 55 Q HA 0.006 4.346 4.340 -0.000 0.000 0.199 55 Q C 1.414 177.406 176.000 -0.013 0.000 0.957 55 Q CA 1.448 57.255 55.803 0.007 0.000 0.857 55 Q CB -0.188 28.535 28.738 -0.024 0.000 0.929 55 Q HN 0.379 nan 8.270 nan 0.000 0.453 56 A N -0.048 122.841 122.820 0.114 0.000 2.238 56 A HA 0.475 4.795 4.320 -0.000 0.000 0.208 56 A C 0.940 178.691 177.584 0.279 0.000 1.177 56 A CA 0.433 52.578 52.037 0.180 0.000 0.804 56 A CB -0.704 18.572 19.000 0.461 0.000 0.823 56 A HN 0.418 nan 8.150 nan 0.000 0.482 57 A N -0.264 122.709 122.820 0.255 0.000 2.515 57 A HA 0.435 4.755 4.320 -0.000 0.000 0.263 57 A C 1.553 179.367 177.584 0.383 0.000 1.096 57 A CA 0.610 52.831 52.037 0.307 0.000 0.769 57 A CB -0.961 18.159 19.000 0.201 0.000 1.040 57 A HN 1.930 nan 8.150 nan 0.000 0.505 58 G N 1.200 110.270 108.800 0.450 0.000 2.141 58 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.242 58 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.242 58 G C -0.125 174.608 174.900 -0.279 0.000 0.982 58 G CA 0.616 45.787 45.100 0.118 0.000 0.662 58 G HN 0.794 nan 8.290 nan 0.000 0.527 59 Y N 0.042 120.227 120.300 -0.192 0.000 2.528 59 Y HA 0.780 5.330 4.550 -0.000 0.000 0.335 59 Y C 0.854 176.419 175.900 -0.559 0.000 1.093 59 Y CA -0.608 57.256 58.100 -0.394 0.000 1.134 59 Y CB 1.484 39.834 38.460 -0.184 0.000 1.253 59 Y HN 0.467 nan 8.280 nan 0.000 0.478 60 R N 0.419 120.685 120.500 -0.390 0.000 2.869 60 R HA 0.684 5.024 4.340 -0.000 0.000 0.263 60 R C -1.938 174.256 176.300 -0.177 0.000 1.066 60 R CA -1.080 54.860 56.100 -0.266 0.000 0.960 60 R CB 0.998 31.079 30.300 -0.366 0.000 1.221 60 R HN 0.569 nan 8.270 nan 0.000 0.474 61 L N 1.666 122.819 121.223 -0.118 0.000 2.455 61 L HA 0.123 4.463 4.340 -0.000 0.000 0.272 61 L C 0.324 177.121 176.870 -0.122 0.000 1.174 61 L CA -0.306 54.439 54.840 -0.159 0.000 0.869 61 L CB 0.421 42.438 42.059 -0.070 0.000 1.130 61 L HN 0.640 nan 8.230 nan 0.000 0.474 62 N N 5.791 124.418 118.700 -0.121 0.000 3.245 62 N HA 0.240 4.980 4.740 -0.000 0.000 0.296 62 N C -0.845 174.632 175.510 -0.054 0.000 1.254 62 N CA -0.155 52.848 53.050 -0.079 0.000 1.190 62 N CB -0.309 38.137 38.487 -0.069 0.000 1.460 62 N HN 0.486 nan 8.380 nan 0.000 0.538 63 I N -2.246 118.305 120.570 -0.032 0.000 2.934 63 I HA 0.693 4.863 4.170 -0.000 0.000 0.306 63 I C -2.457 173.680 176.117 0.033 0.000 1.110 63 I CA -2.607 58.691 61.300 -0.004 0.000 1.019 63 I CB 2.099 40.098 38.000 -0.001 0.000 1.227 63 I HN -0.070 nan 8.210 nan 0.000 0.434 64 P HA 0.026 nan 4.420 nan 0.000 0.262 64 P C -0.080 177.283 177.300 0.105 0.000 1.182 64 P CA 0.091 63.229 63.100 0.063 0.000 0.761 64 P CB 0.446 32.172 31.700 0.044 0.000 0.795 65 A N 3.115 126.023 122.820 0.148 0.000 2.580 65 A HA 0.336 4.656 4.320 -0.000 0.000 0.244 65 A C 1.605 179.266 177.584 0.127 0.000 1.045 65 A CA 0.936 53.096 52.037 0.205 0.000 0.761 65 A CB -1.333 17.771 19.000 0.173 0.000 0.962 65 A HN 0.941 nan 8.150 nan 0.000 0.512 66 G N 1.598 110.484 108.800 0.144 0.000 2.234 66 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.235 66 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.235 66 G C 0.709 175.668 174.900 0.098 0.000 0.997 66 G CA 0.979 46.138 45.100 0.100 0.000 0.623 66 G HN 2.113 nan 8.290 nan 0.000 0.514 67 T N -1.322 113.292 114.554 0.099 0.000 2.810 67 T HA 0.901 5.251 4.350 -0.000 0.000 0.277 67 T C 0.219 174.972 174.700 0.089 0.000 0.973 67 T CA 0.698 62.843 62.100 0.075 0.000 0.949 67 T CB 2.133 71.031 68.868 0.051 0.000 1.075 67 T HN 1.942 nan 8.240 nan 0.000 0.537 68 A N -0.066 122.792 122.820 0.062 0.000 2.593 68 A HA 0.723 5.043 4.320 -0.000 0.000 0.290 68 A C -1.161 176.435 177.584 0.020 0.000 1.126 68 A CA -0.857 51.221 52.037 0.069 0.000 0.695 68 A CB 1.624 20.672 19.000 0.080 0.000 1.290 68 A HN 0.858 nan 8.150 nan 0.000 0.414 69 V N 1.131 121.056 119.914 0.019 0.000 2.495 69 V HA 0.605 4.725 4.120 -0.000 0.000 0.298 69 V C 0.184 176.193 176.094 -0.142 0.000 1.031 69 V CA -0.573 61.659 62.300 -0.113 0.000 0.871 69 V CB 1.555 33.280 31.823 -0.163 0.000 0.988 69 V HN 0.952 nan 8.190 nan 0.000 0.432 70 R N 3.684 124.035 120.500 -0.249 0.000 2.604 70 R HA 0.649 4.989 4.340 -0.000 0.000 0.287 70 R C -1.830 174.257 176.300 -0.354 0.000 0.970 70 R CA -0.431 55.582 56.100 -0.145 0.000 0.946 70 R CB 1.209 31.473 30.300 -0.060 0.000 1.127 70 R HN 0.529 nan 8.270 nan 0.000 0.473 71 F N 2.786 122.746 119.950 0.018 0.000 2.500 71 F HA 0.300 4.827 4.527 -0.000 0.000 0.349 71 F C 0.106 175.916 175.800 0.016 0.000 1.127 71 F CA -0.919 57.094 58.000 0.021 0.000 0.998 71 F CB 1.598 40.617 39.000 0.033 0.000 1.237 71 F HN 0.350 nan 8.300 nan 0.000 0.439 72 E N 3.058 123.341 120.200 0.139 0.000 2.392 72 E HA 0.195 4.545 4.350 -0.000 0.000 0.256 72 E C -2.388 174.271 176.600 0.099 0.000 1.145 72 E CA -1.937 54.517 56.400 0.091 0.000 0.929 72 E CB 0.315 30.042 29.700 0.046 0.000 0.998 72 E HN 0.202 nan 8.360 nan 0.000 0.442 73 P HA -0.000 nan 4.420 nan 0.000 0.264 73 P C 0.598 177.916 177.300 0.030 0.000 1.193 73 P CA 1.227 64.355 63.100 0.046 0.000 0.763 73 P CB 0.322 32.038 31.700 0.027 0.000 0.810 74 G N 1.867 110.676 108.800 0.016 0.000 2.199 74 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.254 74 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.254 74 G C 0.317 175.232 174.900 0.023 0.000 0.982 74 G CA -0.095 44.992 45.100 -0.021 0.000 0.632 74 G HN 0.633 nan 8.290 nan 0.000 0.529 75 Q N 0.620 120.468 119.800 0.081 0.000 2.337 75 Q HA 0.507 4.847 4.340 -0.000 0.000 0.270 75 Q C 0.080 176.184 176.000 0.174 0.000 1.002 75 Q CA 0.186 56.059 55.803 0.117 0.000 0.888 75 Q CB 0.377 29.198 28.738 0.139 0.000 1.222 75 Q HN 0.402 nan 8.270 nan 0.000 0.400 76 K N 3.211 123.693 120.400 0.136 0.000 2.397 76 K HA 0.523 4.843 4.320 -0.000 0.000 0.253 76 K C -1.486 175.193 176.600 0.131 0.000 0.932 76 K CA -0.731 55.645 56.287 0.149 0.000 0.795 76 K CB 1.072 33.630 32.500 0.097 0.000 1.159 76 K HN 0.782 nan 8.250 nan 0.000 0.424 77 R N 1.124 121.724 120.500 0.167 0.000 2.690 77 R HA 0.270 4.610 4.340 -0.000 0.000 0.269 77 R C -1.658 174.700 176.300 0.096 0.000 1.037 77 R CA -1.088 55.071 56.100 0.098 0.000 0.877 77 R CB 1.174 31.497 30.300 0.039 0.000 1.255 77 R HN 0.511 nan 8.270 nan 0.000 0.467 78 E N 1.960 122.178 120.200 0.030 0.000 2.197 78 E HA 0.430 4.780 4.350 -0.000 0.000 0.281 78 E C -0.716 175.858 176.600 -0.042 0.000 0.995 78 E CA -0.969 55.430 56.400 -0.002 0.000 0.808 78 E CB 1.747 31.437 29.700 -0.017 0.000 1.093 78 E HN 0.503 nan 8.360 nan 0.000 0.394 79 V N 0.953 120.815 119.914 -0.087 0.000 2.960 79 V HA 0.576 4.696 4.120 -0.000 0.000 0.315 79 V C -0.528 175.444 176.094 -0.203 0.000 1.087 79 V CA -0.954 61.253 62.300 -0.154 0.000 0.982 79 V CB 1.739 33.431 31.823 -0.218 0.000 1.039 79 V HN 0.804 nan 8.190 nan 0.000 0.437 80 E N 1.816 121.901 120.200 -0.193 0.000 2.166 80 E HA 0.608 4.958 4.350 -0.000 0.000 0.275 80 E C -1.720 174.747 176.600 -0.222 0.000 0.941 80 E CA -0.771 55.521 56.400 -0.180 0.000 0.784 80 E CB 1.702 31.333 29.700 -0.115 0.000 1.115 80 E HN 0.660 nan 8.360 nan 0.000 0.399 81 L N 3.887 124.974 121.223 -0.227 0.000 2.330 81 L HA 0.541 4.881 4.340 -0.000 0.000 0.271 81 L C -0.736 176.158 176.870 0.040 0.000 1.013 81 L CA -0.871 53.863 54.840 -0.177 0.000 0.816 81 L CB 1.745 43.628 42.059 -0.293 0.000 1.287 81 L HN 0.427 nan 8.230 nan 0.000 0.435 82 V N 1.869 121.842 119.914 0.098 0.000 2.656 82 V HA 0.855 4.975 4.120 -0.000 0.000 0.307 82 V C -0.208 175.830 176.094 -0.092 0.000 1.051 82 V CA -0.713 61.636 62.300 0.081 0.000 0.893 82 V CB 1.916 33.723 31.823 -0.027 0.000 0.999 82 V HN 0.936 nan 8.190 nan 0.000 0.426 83 A N 5.641 128.258 122.820 -0.339 0.000 2.462 83 A HA 0.564 4.884 4.320 -0.000 0.000 0.243 83 A C -0.269 177.135 177.584 -0.300 0.000 1.076 83 A CA -0.031 51.571 52.037 -0.725 0.000 0.773 83 A CB -0.101 18.473 19.000 -0.709 0.000 1.010 83 A HN 0.689 nan 8.150 nan 0.000 0.493 84 F N 0.533 120.319 119.950 -0.273 0.000 2.496 84 F HA 0.400 4.927 4.527 -0.000 0.000 0.344 84 F C 1.024 176.750 175.800 -0.124 0.000 1.155 84 F CA 0.704 58.616 58.000 -0.147 0.000 1.302 84 F CB 0.661 39.585 39.000 -0.127 0.000 1.159 84 F HN 0.781 nan 8.300 nan 0.000 0.595 85 A N 0.999 123.908 122.820 0.148 0.000 3.837 85 A HA 0.850 5.170 4.320 -0.000 0.000 0.167 85 A C 0.830 178.409 177.584 -0.008 0.000 0.997 85 A CA -0.094 51.968 52.037 0.041 0.000 0.865 85 A CB -0.196 18.819 19.000 0.025 0.000 1.484 85 A HN 1.447 nan 8.150 nan 0.000 0.688 86 G N -0.806 107.958 108.800 -0.060 0.000 2.556 86 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.283 86 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.283 86 G C 0.475 175.281 174.900 -0.157 0.000 1.177 86 G CA 1.138 46.133 45.100 -0.175 0.000 0.978 86 G HN 1.159 nan 8.290 nan 0.000 0.554 87 H N 1.455 120.523 119.070 -0.004 0.000 2.548 87 H HA 0.329 4.885 4.556 -0.000 0.000 0.265 87 H C 1.320 176.643 175.328 -0.009 0.000 0.969 87 H CA 0.296 56.345 56.048 0.002 0.000 1.155 87 H CB 0.129 29.902 29.762 0.019 0.000 1.394 87 H HN 0.525 nan 8.280 nan 0.000 0.570 88 R N 0.105 120.642 120.500 0.062 0.000 3.264 88 R HA -0.149 4.191 4.340 -0.000 0.000 0.251 88 R C -0.951 175.345 176.300 -0.007 0.000 0.971 88 R CA 0.304 56.416 56.100 0.021 0.000 0.658 88 R CB -1.615 28.703 30.300 0.030 0.000 1.095 88 R HN 0.343 nan 8.270 nan 0.000 0.443 89 A N 0.446 123.255 122.820 -0.017 0.000 2.319 89 A HA 0.610 4.930 4.320 -0.000 0.000 0.310 89 A C 0.000 177.473 177.584 -0.185 0.000 1.152 89 A CA -0.532 51.462 52.037 -0.073 0.000 0.783 89 A CB 1.554 20.633 19.000 0.133 0.000 1.184 89 A HN 0.072 nan 8.150 nan 0.000 0.474 90 V N 3.002 122.687 119.914 -0.382 0.000 2.370 90 V HA 0.546 4.666 4.120 -0.000 0.000 0.283 90 V C -0.933 174.890 176.094 -0.451 0.000 1.023 90 V CA -0.051 62.059 62.300 -0.316 0.000 0.857 90 V CB 0.420 32.017 31.823 -0.376 0.000 0.985 90 V HN 0.718 nan 8.190 nan 0.000 0.443 91 F N 2.773 122.771 119.950 0.079 0.000 2.556 91 F HA 0.850 5.377 4.527 -0.000 0.000 0.314 91 F C 0.743 176.518 175.800 -0.042 0.000 1.106 91 F CA 0.482 58.501 58.000 0.032 0.000 0.911 91 F CB 2.261 41.244 39.000 -0.027 0.000 1.190 91 F HN 0.852 nan 8.300 nan 0.000 0.448 92 G N 1.891 110.766 108.800 0.125 0.000 2.445 92 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.212 92 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.212 92 G C -0.142 174.744 174.900 -0.023 0.000 1.217 92 G CA -0.244 44.778 45.100 -0.131 0.000 1.002 92 G HN 0.881 nan 8.290 nan 0.000 0.574 93 F N -1.271 118.688 119.950 0.015 0.000 2.192 93 F HA -0.288 4.239 4.527 -0.000 0.000 0.317 93 F C 2.225 178.084 175.800 0.098 0.000 1.454 93 F CA 2.082 60.089 58.000 0.011 0.000 0.932 93 F CB -0.984 37.947 39.000 -0.117 0.000 4.108 93 F HN 0.556 nan 8.300 nan 0.000 0.138 94 R N 1.603 122.307 120.500 0.339 0.000 2.334 94 R HA 0.362 4.702 4.340 -0.000 0.000 0.220 94 R C 1.122 177.512 176.300 0.150 0.000 0.917 94 R CA 0.623 56.846 56.100 0.205 0.000 1.073 94 R CB 0.058 30.464 30.300 0.177 0.000 1.056 94 R HN 0.920 nan 8.270 nan 0.000 0.506 95 G N 1.633 110.533 108.800 0.168 0.000 2.176 95 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.252 95 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.252 95 G C 0.447 175.405 174.900 0.096 0.000 1.024 95 G CA 0.454 45.627 45.100 0.121 0.000 0.755 95 G HN 0.455 nan 8.290 nan 0.000 0.507 96 E N -1.340 118.927 120.200 0.112 0.000 2.170 96 E HA 0.157 4.507 4.350 -0.000 0.000 0.191 96 E C 2.482 179.113 176.600 0.053 0.000 0.981 96 E CA 1.042 57.488 56.400 0.077 0.000 0.830 96 E CB 0.271 30.019 29.700 0.080 0.000 0.775 96 E HN 0.650 nan 8.360 nan 0.000 0.470 97 V N -0.548 119.393 119.914 0.044 0.000 2.602 97 V HA 0.006 4.126 4.120 -0.000 0.000 0.235 97 V C 0.374 176.395 176.094 -0.122 0.000 1.087 97 V CA 0.340 62.619 62.300 -0.035 0.000 1.117 97 V CB 0.285 32.074 31.823 -0.056 0.000 0.820 97 V HN 0.222 nan 8.190 nan 0.000 0.490 98 M N 0.937 120.415 119.600 -0.203 0.000 2.249 98 M HA -0.099 4.381 4.480 -0.000 0.000 0.198 98 M C 0.282 176.219 176.300 -0.606 0.000 0.394 98 M CA 1.264 56.370 55.300 -0.323 0.000 0.427 98 M CB -2.835 29.771 32.600 0.011 0.000 1.307 98 M HN 0.978 nan 8.290 nan 0.000 0.924 99 G N -0.598 107.621 108.800 -0.968 0.000 2.317 99 G HA2 0.510 4.470 3.960 -0.000 0.000 0.293 99 G HA3 0.510 4.470 3.960 -0.000 0.000 0.293 99 G C -3.353 171.285 174.900 -0.436 0.000 1.287 99 G CA -0.764 43.948 45.100 -0.646 0.000 0.850 99 G HN 0.114 nan 8.290 nan 0.000 0.515 100 P HA 0.544 nan 4.420 nan 0.000 0.271 100 P C -0.200 177.048 177.300 -0.086 0.000 1.218 100 P CA 0.424 63.464 63.100 -0.099 0.000 0.780 100 P CB 1.922 33.604 31.700 -0.030 0.000 0.901 101 L N 0.000 121.189 121.223 -0.057 0.000 2.949 101 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 101 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 101 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 101 L HN 0.000 nan 8.230 nan 0.000 0.502