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 1fwd_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 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 I N 6.584 127.146 120.570 -0.013 0.000 2.439 2 I HA 0.390 4.560 4.170 -0.000 0.000 0.285 2 I C -2.146 173.965 176.117 -0.011 0.000 1.021 2 I CA -1.742 59.548 61.300 -0.016 0.000 1.091 2 I CB 2.494 40.480 38.000 -0.024 0.000 1.242 2 I HN 0.420 nan 8.210 nan 0.000 0.439 3 P HA 0.034 nan 4.420 nan 0.000 0.261 3 P C 0.808 178.105 177.300 -0.005 0.000 1.183 3 P CA 0.652 63.750 63.100 -0.004 0.000 0.761 3 P CB 0.477 32.173 31.700 -0.006 0.000 0.785 4 G N 1.923 110.733 108.800 0.017 0.000 2.203 4 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.263 4 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.263 4 G C 0.188 175.110 174.900 0.037 0.000 1.012 4 G CA 0.367 45.489 45.100 0.037 0.000 0.749 4 G HN 0.720 nan 8.290 nan 0.000 0.512 5 E N -0.310 119.907 120.200 0.029 0.000 2.404 5 E HA 0.411 4.761 4.350 -0.000 0.000 0.261 5 E C -0.094 176.630 176.600 0.207 0.000 1.074 5 E CA -0.612 55.804 56.400 0.025 0.000 0.917 5 E CB 0.718 30.427 29.700 0.016 0.000 0.965 5 E HN 0.483 nan 8.360 nan 0.000 0.433 6 Y N 0.097 120.424 120.300 0.044 0.000 2.403 6 Y HA 0.197 4.747 4.550 -0.000 0.000 0.323 6 Y C 0.335 176.310 175.900 0.125 0.000 1.226 6 Y CA -0.936 57.204 58.100 0.067 0.000 1.235 6 Y CB 1.457 39.946 38.460 0.049 0.000 1.248 6 Y HN 0.655 nan 8.280 nan 0.000 0.489 7 H N 1.748 120.912 119.070 0.156 0.000 2.569 7 H HA 0.341 4.897 4.556 -0.000 0.000 0.247 7 H C -1.694 173.661 175.328 0.046 0.000 1.346 7 H CA -0.575 55.522 56.048 0.081 0.000 1.502 7 H CB 0.462 30.254 29.762 0.050 0.000 1.512 7 H HN 0.379 nan 8.280 nan 0.000 0.502 8 V N 5.248 125.224 119.914 0.103 0.000 2.508 8 V HA -0.001 4.118 4.120 -0.000 0.000 0.281 8 V C 0.374 176.421 176.094 -0.078 0.000 1.041 8 V CA -0.252 62.041 62.300 -0.011 0.000 1.016 8 V CB 0.651 32.508 31.823 0.056 0.000 0.984 8 V HN 0.655 nan 8.190 nan 0.000 0.478 9 K N 7.243 127.560 120.400 -0.139 0.000 2.298 9 K HA 0.457 4.777 4.320 -0.000 0.000 0.280 9 K C -2.200 174.369 176.600 -0.052 0.000 1.032 9 K CA -1.187 55.023 56.287 -0.129 0.000 0.958 9 K CB 0.391 32.808 32.500 -0.139 0.000 0.978 9 K HN 0.494 nan 8.250 nan 0.000 0.472 10 P HA 0.237 nan 4.420 nan 0.000 0.269 10 P C 0.073 177.367 177.300 -0.010 0.000 1.215 10 P CA 0.023 63.120 63.100 -0.005 0.000 0.780 10 P CB 1.001 32.705 31.700 0.007 0.000 0.898 11 G N 0.898 109.696 108.800 -0.004 0.000 2.320 11 G HA2 0.166 4.126 3.960 -0.000 0.000 0.274 11 G HA3 0.166 4.126 3.960 -0.000 0.000 0.274 11 G C -2.027 172.871 174.900 -0.003 0.000 1.324 11 G CA -0.718 44.379 45.100 -0.005 0.000 0.957 11 G HN 0.606 nan 8.290 nan 0.000 0.481 12 Q N -0.944 118.854 119.800 -0.004 0.000 2.456 12 Q HA 0.640 4.980 4.340 -0.000 0.000 0.284 12 Q C -1.040 174.958 176.000 -0.003 0.000 1.061 12 Q CA -1.018 54.784 55.803 -0.002 0.000 0.799 12 Q CB 2.735 31.472 28.738 -0.001 0.000 1.445 12 Q HN 0.481 nan 8.270 nan 0.000 0.411 13 I N 1.304 121.873 120.570 -0.001 0.000 2.377 13 I HA 0.487 4.657 4.170 -0.000 0.000 0.293 13 I C -0.292 175.826 176.117 0.002 0.000 0.987 13 I CA -0.549 60.750 61.300 -0.000 0.000 1.185 13 I CB 1.366 39.367 38.000 0.002 0.000 1.341 13 I HN 0.665 nan 8.210 nan 0.000 0.455 14 A N 7.942 130.763 122.820 0.001 0.000 2.276 14 A HA 0.676 4.995 4.320 -0.000 0.000 0.300 14 A C -0.251 177.336 177.584 0.006 0.000 1.235 14 A CA -0.430 51.608 52.037 0.002 0.000 0.867 14 A CB 0.314 19.314 19.000 0.000 0.000 1.137 14 A HN 0.689 nan 8.150 nan 0.000 0.527 15 L N 1.867 123.095 121.223 0.007 0.000 2.343 15 L HA 0.333 4.673 4.340 -0.000 0.000 0.275 15 L C 0.365 177.242 176.870 0.011 0.000 1.056 15 L CA -0.728 54.120 54.840 0.014 0.000 0.804 15 L CB 0.652 42.722 42.059 0.018 0.000 1.203 15 L HN 0.932 nan 8.230 nan 0.000 0.440 16 N N -0.281 118.430 118.700 0.018 0.000 2.699 16 N HA -0.192 4.548 4.740 -0.000 0.000 0.256 16 N C -0.223 175.292 175.510 0.008 0.000 0.993 16 N CA 0.715 53.774 53.050 0.015 0.000 0.759 16 N CB -1.127 37.363 38.487 0.006 0.000 0.906 16 N HN 0.856 nan 8.380 nan 0.000 0.541 17 T N -2.897 111.662 114.554 0.008 0.000 2.918 17 T HA 0.456 4.805 4.350 -0.000 0.000 0.302 17 T C 1.447 176.150 174.700 0.005 0.000 1.045 17 T CA -0.014 62.089 62.100 0.005 0.000 1.114 17 T CB 1.716 70.587 68.868 0.004 0.000 0.965 17 T HN 0.837 nan 8.240 nan 0.000 0.540 18 G N 1.864 110.667 108.800 0.004 0.000 2.176 18 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.252 18 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.252 18 G C -0.008 174.895 174.900 0.005 0.000 1.024 18 G CA 0.096 45.199 45.100 0.005 0.000 0.755 18 G HN 0.971 nan 8.290 nan 0.000 0.507 19 R N -0.473 120.030 120.500 0.005 0.000 2.686 19 R HA 0.712 5.052 4.340 -0.000 0.000 0.286 19 R C 0.477 176.787 176.300 0.016 0.000 0.969 19 R CA -0.275 55.827 56.100 0.002 0.000 0.898 19 R CB 1.629 31.926 30.300 -0.006 0.000 1.183 19 R HN 0.621 nan 8.270 nan 0.000 0.456 20 A N 1.509 124.341 122.820 0.021 0.000 2.540 20 A HA 0.294 4.614 4.320 -0.000 0.000 0.239 20 A C 0.204 177.881 177.584 0.156 0.000 1.061 20 A CA 0.343 52.425 52.037 0.076 0.000 0.758 20 A CB -0.016 19.036 19.000 0.087 0.000 0.991 20 A HN 0.748 nan 8.150 nan 0.000 0.502 21 T N -1.532 113.109 114.554 0.145 0.000 2.901 21 T HA 0.709 5.059 4.350 -0.000 0.000 0.293 21 T C -0.421 174.284 174.700 0.008 0.000 1.084 21 T CA -0.207 61.965 62.100 0.119 0.000 1.008 21 T CB 1.009 69.892 68.868 0.026 0.000 1.170 21 T HN 2.077 nan 8.240 nan 0.000 0.509 22 C N 0.267 119.487 119.300 -0.133 0.000 3.241 22 C HA 0.806 5.266 4.460 -0.000 0.000 0.348 22 C C -0.932 173.925 174.990 -0.222 0.000 1.180 22 C CA -1.114 57.776 59.018 -0.214 0.000 1.273 22 C CB 0.913 28.430 27.740 -0.372 0.000 1.620 22 C HN 1.206 nan 8.230 nan 0.000 0.510 23 R N 1.830 122.232 120.500 -0.163 0.000 2.474 23 R HA 0.871 5.211 4.340 -0.000 0.000 0.295 23 R C -1.115 175.102 176.300 -0.138 0.000 0.980 23 R CA -0.586 55.426 56.100 -0.147 0.000 0.934 23 R CB 1.956 32.199 30.300 -0.095 0.000 1.101 23 R HN 0.671 nan 8.270 nan 0.000 0.469 24 V N 2.443 122.271 119.914 -0.143 0.000 2.888 24 V HA 0.236 4.356 4.120 -0.000 0.000 0.309 24 V C -0.404 175.664 176.094 -0.042 0.000 1.114 24 V CA -0.956 61.294 62.300 -0.084 0.000 0.940 24 V CB 2.553 34.313 31.823 -0.106 0.000 1.021 24 V HN 0.455 nan 8.190 nan 0.000 0.426 25 V N 4.783 124.712 119.914 0.024 0.000 2.432 25 V HA 0.478 4.598 4.120 -0.000 0.000 0.275 25 V C -0.141 176.020 176.094 0.113 0.000 1.043 25 V CA -0.214 62.122 62.300 0.059 0.000 0.925 25 V CB 1.545 33.404 31.823 0.060 0.000 0.985 25 V HN 0.614 nan 8.190 nan 0.000 0.466 26 V N 4.576 124.566 119.914 0.128 0.000 2.680 26 V HA 0.576 4.696 4.120 -0.000 0.000 0.309 26 V C -0.308 175.877 176.094 0.152 0.000 1.052 26 V CA -0.697 61.679 62.300 0.127 0.000 0.908 26 V CB 1.992 33.801 31.823 -0.024 0.000 1.001 26 V HN 0.938 nan 8.190 nan 0.000 0.431 27 E N 2.763 123.047 120.200 0.140 0.000 2.246 27 E HA 0.335 4.685 4.350 -0.000 0.000 0.266 27 E C -1.132 175.585 176.600 0.195 0.000 0.880 27 E CA -0.754 55.759 56.400 0.188 0.000 0.762 27 E CB 1.563 31.418 29.700 0.258 0.000 1.180 27 E HN 0.683 nan 8.360 nan 0.000 0.416 28 N N 2.660 121.446 118.700 0.143 0.000 2.401 28 N HA 0.067 4.807 4.740 -0.000 0.000 0.255 28 N C -0.440 175.159 175.510 0.147 0.000 1.110 28 N CA 0.231 53.347 53.050 0.111 0.000 0.949 28 N CB 0.480 39.031 38.487 0.106 0.000 1.110 28 N HN 0.519 nan 8.380 nan 0.000 0.490 29 H N 0.821 119.887 119.070 -0.007 0.000 2.539 29 H HA 0.319 4.875 4.556 -0.000 0.000 0.269 29 H C 1.065 176.391 175.328 -0.003 0.000 0.980 29 H CA 0.146 56.193 56.048 -0.003 0.000 1.152 29 H CB 0.239 29.994 29.762 -0.012 0.000 1.407 29 H HN 0.550 nan 8.280 nan 0.000 0.564 30 G N -0.007 108.850 108.800 0.094 0.000 2.547 30 G HA2 0.127 4.087 3.960 -0.000 0.000 0.291 30 G HA3 0.127 4.087 3.960 -0.000 0.000 0.291 30 G C 0.268 175.189 174.900 0.034 0.000 1.211 30 G CA -0.268 44.864 45.100 0.052 0.000 0.950 30 G HN 0.359 nan 8.290 nan 0.000 0.504 31 D N -1.573 118.842 120.400 0.025 0.000 2.340 31 D HA 0.083 4.723 4.640 -0.000 0.000 0.217 31 D C 0.756 177.069 176.300 0.021 0.000 1.081 31 D CA -0.080 53.931 54.000 0.019 0.000 0.842 31 D CB 0.389 41.197 40.800 0.014 0.000 0.934 31 D HN 0.232 nan 8.370 nan 0.000 0.511 32 R N 0.664 121.180 120.500 0.026 0.000 2.744 32 R HA 0.474 4.814 4.340 -0.000 0.000 0.279 32 R C -2.648 173.676 176.300 0.040 0.000 0.977 32 R CA -1.895 54.222 56.100 0.028 0.000 0.906 32 R CB 2.236 32.549 30.300 0.022 0.000 1.197 32 R HN -0.036 nan 8.270 nan 0.000 0.463 33 P HA 0.125 nan 4.420 nan 0.000 0.271 33 P C -0.712 176.630 177.300 0.070 0.000 1.218 33 P CA 0.229 63.369 63.100 0.067 0.000 0.780 33 P CB 0.941 32.673 31.700 0.054 0.000 0.901 34 I N 1.550 122.189 120.570 0.114 0.000 2.533 34 I HA 0.331 4.501 4.170 -0.000 0.000 0.290 34 I C 0.048 176.276 176.117 0.186 0.000 1.056 34 I CA -0.655 60.707 61.300 0.102 0.000 1.057 34 I CB 2.400 40.431 38.000 0.051 0.000 1.240 34 I HN 0.311 nan 8.210 nan 0.000 0.423 35 Q N 5.184 125.052 119.800 0.113 0.000 2.330 35 Q HA 0.632 4.972 4.340 -0.000 0.000 0.269 35 Q C -1.837 174.217 176.000 0.089 0.000 1.022 35 Q CA -0.627 55.250 55.803 0.123 0.000 0.796 35 Q CB 2.492 31.271 28.738 0.069 0.000 1.271 35 Q HN 0.511 nan 8.270 nan 0.000 0.450 36 V N 3.005 123.013 119.914 0.156 0.000 2.459 36 V HA 0.639 4.759 4.120 -0.000 0.000 0.295 36 V C 0.605 176.800 176.094 0.168 0.000 1.029 36 V CA -0.572 61.803 62.300 0.125 0.000 0.874 36 V CB 1.515 33.485 31.823 0.246 0.000 0.985 36 V HN 0.891 nan 8.190 nan 0.000 0.438 37 G N 2.101 111.011 108.800 0.182 0.000 2.539 37 G HA2 0.346 4.306 3.960 -0.000 0.000 0.258 37 G HA3 0.346 4.306 3.960 -0.000 0.000 0.258 37 G C 1.161 176.233 174.900 0.287 0.000 1.202 37 G CA 0.322 45.563 45.100 0.235 0.000 0.851 37 G HN 0.957 nan 8.290 nan 0.000 0.556 38 S N -0.172 115.689 115.700 0.268 0.000 2.400 38 S HA -0.194 4.276 4.470 -0.000 0.000 0.232 38 S C 1.522 176.240 174.600 0.196 0.000 1.025 38 S CA 1.766 60.106 58.200 0.234 0.000 0.993 38 S CB -0.313 63.056 63.200 0.282 0.000 0.808 38 S HN 0.636 nan 8.310 nan 0.000 0.478 39 H N -1.116 118.126 119.070 0.287 0.000 2.594 39 H HA 0.408 4.964 4.556 -0.000 0.000 0.279 39 H C -0.381 175.260 175.328 0.521 0.000 1.042 39 H CA -0.808 55.468 56.048 0.379 0.000 1.177 39 H CB -0.184 29.775 29.762 0.327 0.000 1.524 39 H HN 0.530 nan 8.280 nan 0.000 0.537 40 Y N 1.648 122.213 120.300 0.442 0.000 2.411 40 Y HA 0.003 4.553 4.550 -0.000 0.000 0.333 40 Y C 0.750 176.799 175.900 0.249 0.000 1.186 40 Y CA -0.248 58.126 58.100 0.457 0.000 1.381 40 Y CB 0.290 38.965 38.460 0.359 0.000 1.273 40 Y HN 0.282 nan 8.280 nan 0.000 0.546 41 H N 7.371 126.061 119.070 -0.633 0.000 3.215 41 H HA -0.080 4.476 4.556 -0.000 0.000 0.253 41 H C 0.564 175.840 175.328 -0.087 0.000 1.102 41 H CA 0.009 55.755 56.048 -0.502 0.000 1.482 41 H CB 0.097 29.180 29.762 -1.133 0.000 1.542 41 H HN 0.954 nan 8.280 nan 0.000 0.498 42 F N 4.389 124.259 119.950 -0.133 0.000 2.154 42 F HA -0.273 4.254 4.527 -0.000 0.000 0.301 42 F C 2.363 178.140 175.800 -0.038 0.000 1.087 42 F CA 1.669 59.637 58.000 -0.052 0.000 1.274 42 F CB -0.269 38.657 39.000 -0.123 0.000 1.009 42 F HN 0.720 nan 8.300 nan 0.000 0.485 43 A N -0.774 121.867 122.820 -0.299 0.000 2.125 43 A HA -0.150 4.169 4.320 -0.000 0.000 0.219 43 A C 1.640 179.092 177.584 -0.221 0.000 1.156 43 A CA 1.595 53.495 52.037 -0.227 0.000 0.671 43 A CB -0.617 18.175 19.000 -0.346 0.000 0.794 43 A HN 0.560 nan 8.150 nan 0.000 0.459 44 E N 0.020 120.083 120.200 -0.228 0.000 2.569 44 E HA 0.201 4.551 4.350 -0.000 0.000 0.205 44 E C 0.170 176.919 176.600 0.248 0.000 1.006 44 E CA -0.214 56.200 56.400 0.024 0.000 0.985 44 E CB 0.480 30.233 29.700 0.088 0.000 1.060 44 E HN 0.543 nan 8.360 nan 0.000 0.460 45 V N -0.871 119.112 119.914 0.115 0.000 3.546 45 V HA 0.107 4.227 4.120 -0.000 0.000 0.296 45 V C 0.739 176.797 176.094 -0.059 0.000 1.082 45 V CA -1.132 61.139 62.300 -0.049 0.000 1.086 45 V CB 0.490 32.071 31.823 -0.405 0.000 1.174 45 V HN 0.113 nan 8.190 nan 0.000 0.464 46 N N 1.932 120.563 118.700 -0.116 0.000 2.294 46 N HA 0.017 4.757 4.740 -0.000 0.000 0.263 46 N C -1.642 173.822 175.510 -0.076 0.000 1.281 46 N CA -0.732 52.274 53.050 -0.073 0.000 0.846 46 N CB 0.888 39.325 38.487 -0.083 0.000 1.061 46 N HN 0.507 nan 8.380 nan 0.000 0.478 47 P HA -0.104 nan 4.420 nan 0.000 0.220 47 P C 0.574 177.818 177.300 -0.093 0.000 1.144 47 P CA 1.225 64.273 63.100 -0.086 0.000 0.800 47 P CB 0.132 31.796 31.700 -0.060 0.000 0.772 48 A N -1.135 121.647 122.820 -0.062 0.000 2.119 48 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 48 A C 1.060 178.621 177.584 -0.039 0.000 1.153 48 A CA 0.523 52.539 52.037 -0.036 0.000 0.692 48 A CB -0.952 18.047 19.000 -0.002 0.000 0.799 48 A HN 0.145 nan 8.150 nan 0.000 0.458 49 L N 0.898 122.078 121.223 -0.071 0.000 2.315 49 L HA 0.183 4.523 4.340 -0.000 0.000 0.283 49 L C 0.388 177.257 176.870 -0.002 0.000 1.089 49 L CA -0.175 54.633 54.840 -0.053 0.000 0.833 49 L CB 0.828 42.800 42.059 -0.144 0.000 1.170 49 L HN 0.197 nan 8.230 nan 0.000 0.442 50 K N 5.786 126.178 120.400 -0.013 0.000 2.234 50 K HA 0.556 4.876 4.320 -0.000 0.000 0.277 50 K C -1.032 175.632 176.600 0.107 0.000 1.038 50 K CA -0.332 55.882 56.287 -0.122 0.000 0.888 50 K CB 0.700 32.977 32.500 -0.372 0.000 1.091 50 K HN 0.442 nan 8.250 nan 0.000 0.467 51 F N -0.124 119.765 119.950 -0.101 0.000 2.926 51 F HA 0.245 4.772 4.527 -0.000 0.000 0.321 51 F C -1.095 174.677 175.800 -0.047 0.000 1.168 51 F CA -1.386 56.587 58.000 -0.045 0.000 0.890 51 F CB 0.587 39.595 39.000 0.014 0.000 1.357 51 F HN 0.230 nan 8.300 nan 0.000 0.468 52 D N 1.556 122.032 120.400 0.127 0.000 2.470 52 D HA 0.203 4.843 4.640 -0.000 0.000 0.226 52 D C 1.072 177.363 176.300 -0.015 0.000 1.196 52 D CA -0.072 53.927 54.000 -0.002 0.000 0.979 52 D CB 0.548 41.381 40.800 0.055 0.000 1.059 52 D HN 0.475 nan 8.370 nan 0.000 0.515 53 R N 2.462 122.753 120.500 -0.348 0.000 2.159 53 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 53 R C 1.767 178.040 176.300 -0.045 0.000 1.131 53 R CA 0.630 56.549 56.100 -0.302 0.000 0.982 53 R CB -0.419 29.624 30.300 -0.428 0.000 0.868 53 R HN 0.576 nan 8.270 nan 0.000 0.453 54 Q N 0.882 120.657 119.800 -0.041 0.000 2.119 54 Q HA -0.208 4.132 4.340 -0.000 0.000 0.201 54 Q C 2.054 178.081 176.000 0.045 0.000 0.972 54 Q CA 1.565 57.371 55.803 0.005 0.000 0.847 54 Q CB 0.120 28.851 28.738 -0.011 0.000 0.903 54 Q HN 0.208 nan 8.270 nan 0.000 0.433 55 Q N 0.011 119.835 119.800 0.040 0.000 2.172 55 Q HA -0.023 4.317 4.340 -0.000 0.000 0.200 55 Q C 1.444 177.432 176.000 -0.021 0.000 0.964 55 Q CA 1.607 57.412 55.803 0.003 0.000 0.855 55 Q CB -0.291 28.431 28.738 -0.027 0.000 0.918 55 Q HN 0.394 nan 8.270 nan 0.000 0.444 56 A N -0.042 122.838 122.820 0.099 0.000 2.235 56 A HA 0.459 4.779 4.320 -0.000 0.000 0.208 56 A C 0.923 178.668 177.584 0.269 0.000 1.172 56 A CA 0.450 52.580 52.037 0.154 0.000 0.786 56 A CB -0.782 18.468 19.000 0.417 0.000 0.804 56 A HN 0.434 nan 8.150 nan 0.000 0.479 57 A N -0.246 122.731 122.820 0.261 0.000 2.515 57 A HA 0.436 4.756 4.320 -0.000 0.000 0.263 57 A C 1.543 179.366 177.584 0.398 0.000 1.096 57 A CA 0.595 52.822 52.037 0.317 0.000 0.769 57 A CB -0.981 18.145 19.000 0.210 0.000 1.040 57 A HN 1.934 nan 8.150 nan 0.000 0.505 58 G N 1.216 110.307 108.800 0.485 0.000 2.136 58 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.242 58 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.242 58 G C -0.155 174.586 174.900 -0.264 0.000 0.989 58 G CA 0.625 45.815 45.100 0.150 0.000 0.682 58 G HN 0.800 nan 8.290 nan 0.000 0.522 59 Y N -0.143 120.046 120.300 -0.184 0.000 2.587 59 Y HA 0.791 5.341 4.550 -0.000 0.000 0.337 59 Y C 0.816 176.382 175.900 -0.557 0.000 1.065 59 Y CA -0.676 57.187 58.100 -0.395 0.000 1.126 59 Y CB 1.542 39.888 38.460 -0.190 0.000 1.279 59 Y HN 0.463 nan 8.280 nan 0.000 0.489 60 R N 0.352 120.627 120.500 -0.374 0.000 2.855 60 R HA 0.679 5.019 4.340 -0.000 0.000 0.266 60 R C -1.947 174.247 176.300 -0.177 0.000 1.034 60 R CA -1.077 54.870 56.100 -0.256 0.000 0.944 60 R CB 1.022 31.110 30.300 -0.353 0.000 1.219 60 R HN 0.568 nan 8.270 nan 0.000 0.474 61 L N 1.619 122.771 121.223 -0.119 0.000 2.453 61 L HA 0.106 4.446 4.340 -0.000 0.000 0.272 61 L C 0.381 177.174 176.870 -0.127 0.000 1.182 61 L CA -0.264 54.477 54.840 -0.165 0.000 0.858 61 L CB 0.334 42.349 42.059 -0.073 0.000 1.120 61 L HN 0.636 nan 8.230 nan 0.000 0.474 62 N N 5.670 124.294 118.700 -0.126 0.000 3.245 62 N HA 0.257 4.997 4.740 -0.000 0.000 0.296 62 N C -0.872 174.604 175.510 -0.058 0.000 1.254 62 N CA -0.152 52.848 53.050 -0.083 0.000 1.190 62 N CB -0.297 38.147 38.487 -0.072 0.000 1.460 62 N HN 0.495 nan 8.380 nan 0.000 0.538 63 I N -2.198 118.349 120.570 -0.037 0.000 3.074 63 I HA 0.691 4.861 4.170 -0.000 0.000 0.310 63 I C -2.481 173.653 176.117 0.028 0.000 1.153 63 I CA -2.589 58.707 61.300 -0.008 0.000 0.993 63 I CB 2.066 40.063 38.000 -0.004 0.000 1.237 63 I HN -0.073 nan 8.210 nan 0.000 0.443 64 P HA 0.040 nan 4.420 nan 0.000 0.264 64 P C -0.111 177.254 177.300 0.107 0.000 1.183 64 P CA 0.075 63.213 63.100 0.063 0.000 0.763 64 P CB 0.469 32.196 31.700 0.045 0.000 0.807 65 A N 3.025 125.937 122.820 0.153 0.000 2.584 65 A HA 0.343 4.662 4.320 -0.000 0.000 0.239 65 A C 1.591 179.255 177.584 0.134 0.000 1.043 65 A CA 0.893 53.061 52.037 0.218 0.000 0.756 65 A CB -1.347 17.764 19.000 0.185 0.000 0.963 65 A HN 0.946 nan 8.150 nan 0.000 0.511 66 G N 1.617 110.508 108.800 0.151 0.000 2.195 66 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.246 66 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.246 66 G C 0.643 175.601 174.900 0.097 0.000 0.984 66 G CA 1.079 46.241 45.100 0.103 0.000 0.633 66 G HN 2.128 nan 8.290 nan 0.000 0.525 67 T N -1.701 112.914 114.554 0.101 0.000 2.884 67 T HA 0.936 5.286 4.350 -0.000 0.000 0.277 67 T C 0.197 174.948 174.700 0.084 0.000 0.976 67 T CA 0.603 62.747 62.100 0.073 0.000 0.956 67 T CB 2.243 71.141 68.868 0.050 0.000 1.113 67 T HN 1.908 nan 8.240 nan 0.000 0.554 68 A N -0.161 122.692 122.820 0.056 0.000 2.593 68 A HA 0.738 5.058 4.320 -0.000 0.000 0.290 68 A C -1.277 176.315 177.584 0.013 0.000 1.126 68 A CA -0.843 51.231 52.037 0.061 0.000 0.695 68 A CB 1.602 20.643 19.000 0.068 0.000 1.290 68 A HN 0.881 nan 8.150 nan 0.000 0.414 69 V N 1.085 121.007 119.914 0.013 0.000 2.487 69 V HA 0.580 4.700 4.120 -0.000 0.000 0.298 69 V C 0.085 176.093 176.094 -0.144 0.000 1.028 69 V CA -0.538 61.694 62.300 -0.113 0.000 0.860 69 V CB 1.521 33.263 31.823 -0.136 0.000 0.991 69 V HN 0.936 nan 8.190 nan 0.000 0.427 70 R N 3.831 124.184 120.500 -0.245 0.000 2.474 70 R HA 0.657 4.997 4.340 -0.000 0.000 0.295 70 R C -1.790 174.298 176.300 -0.355 0.000 0.980 70 R CA -0.421 55.590 56.100 -0.148 0.000 0.934 70 R CB 1.151 31.412 30.300 -0.066 0.000 1.101 70 R HN 0.525 nan 8.270 nan 0.000 0.469 71 F N 2.881 122.841 119.950 0.017 0.000 2.500 71 F HA 0.302 4.829 4.527 -0.000 0.000 0.349 71 F C 0.146 175.955 175.800 0.015 0.000 1.127 71 F CA -0.882 57.130 58.000 0.020 0.000 0.998 71 F CB 1.599 40.618 39.000 0.032 0.000 1.237 71 F HN 0.348 nan 8.300 nan 0.000 0.439 72 E N 3.131 123.414 120.200 0.139 0.000 2.392 72 E HA 0.215 4.565 4.350 -0.000 0.000 0.256 72 E C -2.405 174.255 176.600 0.100 0.000 1.145 72 E CA -1.977 54.477 56.400 0.090 0.000 0.929 72 E CB 0.315 30.042 29.700 0.044 0.000 0.998 72 E HN 0.203 nan 8.360 nan 0.000 0.442 73 P HA 0.009 nan 4.420 nan 0.000 0.263 73 P C 0.573 177.892 177.300 0.031 0.000 1.195 73 P CA 1.181 64.309 63.100 0.047 0.000 0.762 73 P CB 0.315 32.031 31.700 0.028 0.000 0.799 74 G N 1.835 110.645 108.800 0.017 0.000 2.205 74 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.261 74 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.261 74 G C 0.298 175.210 174.900 0.021 0.000 0.980 74 G CA -0.175 44.912 45.100 -0.022 0.000 0.632 74 G HN 0.623 nan 8.290 nan 0.000 0.533 75 Q N 0.550 120.399 119.800 0.082 0.000 2.332 75 Q HA 0.509 4.849 4.340 -0.000 0.000 0.263 75 Q C 0.102 176.211 176.000 0.181 0.000 0.979 75 Q CA 0.108 55.983 55.803 0.120 0.000 0.885 75 Q CB 0.417 29.239 28.738 0.141 0.000 1.218 75 Q HN 0.408 nan 8.270 nan 0.000 0.405 76 K N 3.128 123.613 120.400 0.142 0.000 2.324 76 K HA 0.553 4.872 4.320 -0.000 0.000 0.253 76 K C -1.457 175.228 176.600 0.142 0.000 0.932 76 K CA -0.708 55.672 56.287 0.156 0.000 0.799 76 K CB 1.126 33.684 32.500 0.097 0.000 1.154 76 K HN 0.783 nan 8.250 nan 0.000 0.425 77 R N 1.010 121.617 120.500 0.179 0.000 2.709 77 R HA 0.238 4.578 4.340 -0.000 0.000 0.270 77 R C -1.706 174.657 176.300 0.105 0.000 1.038 77 R CA -1.091 55.075 56.100 0.110 0.000 0.872 77 R CB 1.056 31.386 30.300 0.050 0.000 1.259 77 R HN 0.527 nan 8.270 nan 0.000 0.473 78 E N 1.982 122.202 120.200 0.034 0.000 2.156 78 E HA 0.419 4.769 4.350 -0.000 0.000 0.279 78 E C -0.690 175.885 176.600 -0.041 0.000 0.965 78 E CA -0.953 55.447 56.400 -0.000 0.000 0.789 78 E CB 1.730 31.420 29.700 -0.016 0.000 1.098 78 E HN 0.494 nan 8.360 nan 0.000 0.397 79 V N 1.068 120.930 119.914 -0.088 0.000 2.815 79 V HA 0.565 4.685 4.120 -0.000 0.000 0.314 79 V C -0.450 175.517 176.094 -0.211 0.000 1.064 79 V CA -0.959 61.245 62.300 -0.160 0.000 0.952 79 V CB 1.710 33.389 31.823 -0.240 0.000 1.020 79 V HN 0.795 nan 8.190 nan 0.000 0.439 80 E N 2.062 122.143 120.200 -0.198 0.000 2.175 80 E HA 0.596 4.946 4.350 -0.000 0.000 0.278 80 E C -1.670 174.795 176.600 -0.226 0.000 0.969 80 E CA -0.759 55.531 56.400 -0.183 0.000 0.796 80 E CB 1.638 31.268 29.700 -0.117 0.000 1.104 80 E HN 0.656 nan 8.360 nan 0.000 0.395 81 L N 3.912 124.994 121.223 -0.234 0.000 2.330 81 L HA 0.539 4.879 4.340 -0.000 0.000 0.271 81 L C -0.685 176.199 176.870 0.023 0.000 1.013 81 L CA -0.892 53.835 54.840 -0.188 0.000 0.816 81 L CB 1.700 43.575 42.059 -0.307 0.000 1.287 81 L HN 0.430 nan 8.230 nan 0.000 0.435 82 V N 1.729 121.696 119.914 0.088 0.000 2.656 82 V HA 0.851 4.971 4.120 -0.000 0.000 0.307 82 V C -0.202 175.854 176.094 -0.063 0.000 1.051 82 V CA -0.723 61.626 62.300 0.081 0.000 0.893 82 V CB 1.900 33.707 31.823 -0.027 0.000 0.999 82 V HN 0.937 nan 8.190 nan 0.000 0.426 83 A N 5.671 128.317 122.820 -0.291 0.000 2.462 83 A HA 0.573 4.893 4.320 -0.000 0.000 0.243 83 A C -0.249 177.162 177.584 -0.288 0.000 1.076 83 A CA -0.056 51.562 52.037 -0.698 0.000 0.773 83 A CB -0.082 18.487 19.000 -0.717 0.000 1.010 83 A HN 0.688 nan 8.150 nan 0.000 0.493 84 F N 0.507 120.301 119.950 -0.259 0.000 2.539 84 F HA 0.387 4.914 4.527 -0.000 0.000 0.340 84 F C 1.033 176.766 175.800 -0.113 0.000 1.185 84 F CA 0.777 58.697 58.000 -0.133 0.000 1.333 84 F CB 0.615 39.547 39.000 -0.113 0.000 1.152 84 F HN 0.784 nan 8.300 nan 0.000 0.602 85 A N 0.877 123.797 122.820 0.167 0.000 3.837 85 A HA 0.837 5.157 4.320 -0.000 0.000 0.167 85 A C 0.826 178.411 177.584 0.002 0.000 0.997 85 A CA -0.092 51.976 52.037 0.053 0.000 0.865 85 A CB -0.180 18.841 19.000 0.036 0.000 1.484 85 A HN 1.454 nan 8.150 nan 0.000 0.688 86 G N -0.733 108.038 108.800 -0.048 0.000 2.583 86 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.292 86 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.292 86 G C 0.524 175.344 174.900 -0.134 0.000 1.203 86 G CA 1.203 46.208 45.100 -0.158 0.000 0.987 86 G HN 1.150 nan 8.290 nan 0.000 0.554 87 H N 1.381 120.449 119.070 -0.003 0.000 2.551 87 H HA 0.307 4.863 4.556 -0.000 0.000 0.266 87 H C 1.341 176.665 175.328 -0.006 0.000 0.977 87 H CA 0.338 56.388 56.048 0.003 0.000 1.163 87 H CB 0.115 29.888 29.762 0.019 0.000 1.381 87 H HN 0.516 nan 8.280 nan 0.000 0.581 88 R N 0.030 120.571 120.500 0.069 0.000 3.267 88 R HA -0.144 4.196 4.340 -0.000 0.000 0.254 88 R C -1.001 175.299 176.300 -0.000 0.000 0.993 88 R CA 0.279 56.395 56.100 0.026 0.000 0.670 88 R CB -1.594 28.728 30.300 0.036 0.000 1.125 88 R HN 0.338 nan 8.270 nan 0.000 0.434 89 A N 0.431 123.246 122.820 -0.009 0.000 2.330 89 A HA 0.618 4.938 4.320 -0.000 0.000 0.313 89 A C -0.005 177.486 177.584 -0.154 0.000 1.124 89 A CA -0.535 51.471 52.037 -0.050 0.000 0.774 89 A CB 1.556 20.655 19.000 0.164 0.000 1.198 89 A HN 0.073 nan 8.150 nan 0.000 0.465 90 V N 2.942 122.651 119.914 -0.342 0.000 2.347 90 V HA 0.530 4.650 4.120 -0.000 0.000 0.280 90 V C -0.973 174.885 176.094 -0.394 0.000 1.021 90 V CA -0.075 62.054 62.300 -0.286 0.000 0.847 90 V CB 0.288 31.881 31.823 -0.383 0.000 0.990 90 V HN 0.708 nan 8.190 nan 0.000 0.444 91 F N 2.868 122.858 119.950 0.068 0.000 2.529 91 F HA 0.854 5.381 4.527 -0.000 0.000 0.320 91 F C 0.775 176.542 175.800 -0.055 0.000 1.118 91 F CA 0.510 58.523 58.000 0.022 0.000 0.915 91 F CB 2.207 41.186 39.000 -0.035 0.000 1.161 91 F HN 0.851 nan 8.300 nan 0.000 0.445 92 G N 1.996 110.869 108.800 0.122 0.000 2.445 92 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.212 92 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.212 92 G C -0.101 174.794 174.900 -0.009 0.000 1.217 92 G CA -0.227 44.805 45.100 -0.112 0.000 1.002 92 G HN 0.859 nan 8.290 nan 0.000 0.574 93 F N -1.248 118.715 119.950 0.021 0.000 2.192 93 F HA -0.285 4.242 4.527 -0.000 0.000 0.317 93 F C 2.201 178.058 175.800 0.095 0.000 1.454 93 F CA 2.079 60.087 58.000 0.014 0.000 0.932 93 F CB -0.970 37.957 39.000 -0.121 0.000 4.108 93 F HN 0.553 nan 8.300 nan 0.000 0.138 94 R N 1.593 122.293 120.500 0.334 0.000 2.356 94 R HA 0.362 4.702 4.340 -0.000 0.000 0.234 94 R C 1.083 177.472 176.300 0.148 0.000 0.929 94 R CA 0.599 56.820 56.100 0.203 0.000 1.084 94 R CB 0.035 30.440 30.300 0.175 0.000 1.105 94 R HN 0.902 nan 8.270 nan 0.000 0.515 95 G N 1.731 110.630 108.800 0.165 0.000 2.249 95 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.273 95 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.273 95 G C 0.446 175.399 174.900 0.089 0.000 1.036 95 G CA 0.502 45.672 45.100 0.116 0.000 0.824 95 G HN 0.469 nan 8.290 nan 0.000 0.504 96 E N -1.431 118.833 120.200 0.106 0.000 2.230 96 E HA 0.161 4.511 4.350 -0.000 0.000 0.192 96 E C 2.433 179.060 176.600 0.045 0.000 0.987 96 E CA 0.976 57.419 56.400 0.072 0.000 0.841 96 E CB 0.314 30.062 29.700 0.078 0.000 0.783 96 E HN 0.628 nan 8.360 nan 0.000 0.481 97 V N -0.589 119.343 119.914 0.031 0.000 2.721 97 V HA 0.007 4.127 4.120 -0.000 0.000 0.236 97 V C 0.332 176.342 176.094 -0.140 0.000 1.116 97 V CA 0.276 62.547 62.300 -0.048 0.000 1.148 97 V CB 0.319 32.099 31.823 -0.073 0.000 0.886 97 V HN 0.202 nan 8.190 nan 0.000 0.490 98 M N 0.945 120.412 119.600 -0.221 0.000 2.206 98 M HA -0.107 4.373 4.480 -0.000 0.000 0.197 98 M C 0.303 176.208 176.300 -0.658 0.000 0.375 98 M CA 1.296 56.377 55.300 -0.365 0.000 0.410 98 M CB -2.838 29.745 32.600 -0.029 0.000 1.204 98 M HN 0.930 nan 8.290 nan 0.000 0.932 99 G N -0.674 107.560 108.800 -0.943 0.000 2.321 99 G HA2 0.539 4.499 3.960 -0.000 0.000 0.296 99 G HA3 0.539 4.499 3.960 -0.000 0.000 0.296 99 G C -3.337 171.308 174.900 -0.425 0.000 1.287 99 G CA -0.801 43.916 45.100 -0.638 0.000 0.846 99 G HN 0.097 nan 8.290 nan 0.000 0.508 100 P HA 0.541 nan 4.420 nan 0.000 0.271 100 P C -0.279 176.972 177.300 -0.082 0.000 1.216 100 P CA 0.436 63.480 63.100 -0.094 0.000 0.776 100 P CB 1.921 33.603 31.700 -0.029 0.000 0.881 101 L N 0.000 121.189 121.223 -0.056 0.000 2.949 101 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 101 L CA 0.000 54.825 54.840 -0.026 0.000 0.813 101 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 101 L HN 0.000 nan 8.230 nan 0.000 0.502