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 1ban_1_B DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYAS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.021 176.094 -0.121 0.000 1.182 3 V CA 0.000 62.217 62.300 -0.138 0.000 1.235 3 V CB 0.000 31.715 31.823 -0.179 0.000 1.184 4 I N 4.024 124.510 120.570 -0.141 0.000 2.291 4 I HA 0.500 4.670 4.170 -0.000 0.000 0.292 4 I C 0.577 176.663 176.117 -0.053 0.000 1.064 4 I CA 0.145 61.386 61.300 -0.098 0.000 1.269 4 I CB 0.982 38.894 38.000 -0.146 0.000 1.418 4 I HN 0.908 nan 8.210 nan 0.000 0.485 5 N N 3.428 122.104 118.700 -0.041 0.000 2.193 5 N HA 0.014 4.754 4.740 -0.000 0.000 0.236 5 N C -0.208 175.258 175.510 -0.073 0.000 1.347 5 N CA -0.384 52.654 53.050 -0.019 0.000 0.812 5 N CB 0.224 38.662 38.487 -0.082 0.000 1.297 5 N HN 0.474 nan 8.380 nan 0.000 0.499 6 T N -2.590 111.925 114.554 -0.064 0.000 2.928 6 T HA 0.466 4.816 4.350 -0.000 0.000 0.284 6 T C 0.986 175.648 174.700 -0.064 0.000 1.008 6 T CA -0.562 61.483 62.100 -0.093 0.000 1.057 6 T CB 0.698 69.559 68.868 -0.010 0.000 1.018 6 T HN -0.129 nan 8.240 nan 0.000 0.493 7 F N 0.992 120.972 119.950 0.051 0.000 2.065 7 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 7 F C 2.398 178.226 175.800 0.048 0.000 1.112 7 F CA 1.718 59.749 58.000 0.052 0.000 1.212 7 F CB -0.543 38.482 39.000 0.042 0.000 0.975 7 F HN 0.636 nan 8.300 nan 0.000 0.476 8 D N -0.449 120.081 120.400 0.218 0.000 2.149 8 D HA -0.083 4.557 4.640 -0.000 0.000 0.201 8 D C 2.492 178.858 176.300 0.109 0.000 0.972 8 D CA 1.343 55.425 54.000 0.137 0.000 0.835 8 D CB -0.718 40.140 40.800 0.097 0.000 0.966 8 D HN 0.377 nan 8.370 nan 0.000 0.476 9 G N 1.374 110.231 108.800 0.094 0.000 2.459 9 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 9 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 9 G C 1.901 176.872 174.900 0.119 0.000 1.183 9 G CA 0.901 46.054 45.100 0.088 0.000 0.776 9 G HN 0.205 nan 8.290 nan 0.000 0.552 10 V N 1.625 121.596 119.914 0.096 0.000 2.343 10 V HA -0.127 3.993 4.120 -0.000 0.000 0.247 10 V C 3.307 179.455 176.094 0.091 0.000 1.051 10 V CA 2.074 64.422 62.300 0.079 0.000 1.036 10 V CB -1.037 30.794 31.823 0.012 0.000 0.654 10 V HN 0.491 nan 8.190 nan 0.000 0.451 11 A N 0.142 123.025 122.820 0.104 0.000 1.873 11 A HA -0.219 4.101 4.320 -0.000 0.000 0.215 11 A C 2.030 179.637 177.584 0.038 0.000 1.186 11 A CA 1.900 53.988 52.037 0.085 0.000 0.616 11 A CB -0.616 18.459 19.000 0.125 0.000 0.823 11 A HN 0.549 nan 8.150 nan 0.000 0.442 12 D N -1.524 118.911 120.400 0.058 0.000 2.117 12 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 12 D C 1.697 177.988 176.300 -0.014 0.000 0.987 12 D CA 1.474 55.478 54.000 0.008 0.000 0.829 12 D CB -0.561 40.254 40.800 0.025 0.000 0.961 12 D HN 0.556 nan 8.370 nan 0.000 0.460 13 Y N 1.737 122.032 120.300 -0.009 0.000 2.040 13 Y HA -0.271 4.279 4.550 0.000 0.000 0.275 13 Y C 2.473 178.355 175.900 -0.030 0.000 1.171 13 Y CA 1.541 59.675 58.100 0.057 0.000 1.123 13 Y CB -0.545 37.928 38.460 0.022 0.000 0.963 13 Y HN -0.094 nan 8.280 nan 0.000 0.493 14 L N -0.218 120.957 121.223 -0.079 0.000 2.021 14 L HA -0.361 3.979 4.340 -0.000 0.000 0.215 14 L C 2.578 179.021 176.870 -0.711 0.000 1.074 14 L CA 1.937 56.579 54.840 -0.330 0.000 0.760 14 L CB -0.692 41.220 42.059 -0.245 0.000 0.889 14 L HN 0.419 nan 8.230 nan 0.000 0.433 15 Q N -1.049 118.425 119.800 -0.543 0.000 2.119 15 Q HA -0.157 4.183 4.340 -0.000 0.000 0.201 15 Q C 2.131 177.667 176.000 -0.773 0.000 0.972 15 Q CA 2.018 57.453 55.803 -0.613 0.000 0.847 15 Q CB -0.206 28.361 28.738 -0.284 0.000 0.903 15 Q HN 0.576 nan 8.270 nan 0.000 0.433 16 T N -0.089 114.067 114.554 -0.663 0.000 2.732 16 T HA -0.103 4.247 4.350 -0.000 0.000 0.261 16 T C 1.296 175.390 174.700 -1.011 0.000 1.040 16 T CA 1.190 62.796 62.100 -0.824 0.000 1.145 16 T CB -0.286 68.031 68.868 -0.920 0.000 0.866 16 T HN 0.285 nan 8.240 nan 0.000 0.427 17 Y N 0.240 120.119 120.300 -0.701 0.000 2.478 17 Y HA 0.210 4.760 4.550 0.000 0.000 0.261 17 Y C 0.933 176.593 175.900 -0.401 0.000 1.127 17 Y CA -0.282 57.498 58.100 -0.533 0.000 1.288 17 Y CB -0.205 37.853 38.460 -0.669 0.000 1.084 17 Y HN 0.307 nan 8.280 nan 0.000 0.530 18 H N 0.202 119.059 119.070 -0.355 0.000 2.899 18 H HA -0.147 4.409 4.556 -0.000 0.000 0.282 18 H C -0.230 175.075 175.328 -0.038 0.000 1.198 18 H CA 1.242 57.037 56.048 -0.420 0.000 1.140 18 H CB -1.330 28.311 29.762 -0.202 0.000 1.317 18 H HN 0.325 nan 8.280 nan 0.000 0.375 19 K N -0.344 120.069 120.400 0.022 0.000 2.607 19 K HA 0.398 4.718 4.320 -0.000 0.000 0.287 19 K C -0.765 175.931 176.600 0.159 0.000 0.996 19 K CA -0.825 55.546 56.287 0.140 0.000 0.876 19 K CB 0.940 33.549 32.500 0.182 0.000 1.496 19 K HN 0.054 nan 8.250 nan 0.000 0.415 20 L N 2.210 123.488 121.223 0.091 0.000 2.417 20 L HA 0.368 4.708 4.340 -0.000 0.000 0.268 20 L C -1.717 175.200 176.870 0.078 0.000 1.158 20 L CA -1.794 53.044 54.840 -0.004 0.000 0.819 20 L CB 0.684 42.647 42.059 -0.161 0.000 1.112 20 L HN 0.550 nan 8.230 nan 0.000 0.458 21 P HA 0.068 nan 4.420 nan 0.000 0.271 21 P C 0.135 177.389 177.300 -0.077 0.000 1.244 21 P CA 0.059 62.855 63.100 -0.506 0.000 0.793 21 P CB 0.339 31.540 31.700 -0.832 0.000 0.984 22 D N 0.193 120.510 120.400 -0.139 0.000 2.348 22 D HA -0.122 4.518 4.640 -0.000 0.000 0.216 22 D C 1.109 177.354 176.300 -0.092 0.000 0.970 22 D CA 0.655 54.617 54.000 -0.064 0.000 0.889 22 D CB -0.883 39.882 40.800 -0.057 0.000 0.912 22 D HN 0.528 nan 8.370 nan 0.000 0.524 23 N N -0.665 117.926 118.700 -0.181 0.000 2.521 23 N HA -0.030 4.710 4.740 -0.000 0.000 0.188 23 N C -0.673 174.578 175.510 -0.431 0.000 1.146 23 N CA 0.032 52.904 53.050 -0.297 0.000 0.893 23 N CB -0.269 38.008 38.487 -0.350 0.000 0.975 23 N HN 0.431 nan 8.380 nan 0.000 0.451 24 Y N 1.559 121.810 120.300 -0.081 0.000 2.320 24 Y HA 0.497 5.046 4.550 -0.000 0.000 0.334 24 Y C 0.655 176.535 175.900 -0.034 0.000 1.055 24 Y CA -1.009 57.057 58.100 -0.056 0.000 1.143 24 Y CB 1.170 39.608 38.460 -0.037 0.000 1.193 24 Y HN 0.009 nan 8.280 nan 0.000 0.477 25 I N -0.219 120.416 120.570 0.108 0.000 2.722 25 I HA 0.647 4.817 4.170 -0.000 0.000 0.295 25 I C -0.256 175.902 176.117 0.069 0.000 1.161 25 I CA -1.030 60.307 61.300 0.061 0.000 1.032 25 I CB 2.311 40.309 38.000 -0.003 0.000 1.244 25 I HN 0.541 nan 8.210 nan 0.000 0.421 26 T N 0.972 115.575 114.554 0.082 0.000 2.816 26 T HA 0.349 4.699 4.350 -0.000 0.000 0.282 26 T C 0.858 175.605 174.700 0.078 0.000 0.993 26 T CA -0.421 61.733 62.100 0.091 0.000 0.994 26 T CB 1.428 70.357 68.868 0.103 0.000 1.025 26 T HN 0.823 nan 8.240 nan 0.000 0.529 27 K N 0.490 120.957 120.400 0.111 0.000 2.074 27 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 27 K C 2.696 179.439 176.600 0.238 0.000 1.048 27 K CA 1.680 58.092 56.287 0.210 0.000 0.926 27 K CB -0.504 32.156 32.500 0.266 0.000 0.713 27 K HN 0.548 nan 8.250 nan 0.000 0.444 28 S N 0.952 116.749 115.700 0.161 0.000 2.353 28 S HA -0.173 4.297 4.470 -0.000 0.000 0.222 28 S C 1.775 176.444 174.600 0.117 0.000 1.035 28 S CA 1.401 59.676 58.200 0.125 0.000 1.025 28 S CB -0.133 63.122 63.200 0.092 0.000 0.902 28 S HN 0.319 nan 8.310 nan 0.000 0.440 29 E N 0.869 121.129 120.200 0.100 0.000 2.070 29 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 29 E C 2.318 178.975 176.600 0.095 0.000 1.004 29 E CA 1.179 57.628 56.400 0.081 0.000 0.805 29 E CB -0.281 29.455 29.700 0.060 0.000 0.744 29 E HN 0.504 nan 8.360 nan 0.000 0.451 30 A N 1.092 123.983 122.820 0.118 0.000 1.858 30 A HA -0.293 4.027 4.320 -0.000 0.000 0.216 30 A C 2.090 179.852 177.584 0.296 0.000 1.190 30 A CA 1.750 53.882 52.037 0.159 0.000 0.617 30 A CB -0.626 18.413 19.000 0.064 0.000 0.827 30 A HN 0.201 nan 8.150 nan 0.000 0.443 31 Q N -0.676 119.330 119.800 0.343 0.000 2.061 31 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 31 Q C 2.396 178.475 176.000 0.131 0.000 0.984 31 Q CA 1.504 57.444 55.803 0.228 0.000 0.846 31 Q CB -0.459 28.376 28.738 0.162 0.000 0.902 31 Q HN 0.685 nan 8.270 nan 0.000 0.421 32 A N 0.832 123.717 122.820 0.110 0.000 1.978 32 A HA -0.166 4.153 4.320 -0.000 0.000 0.220 32 A C 1.980 179.605 177.584 0.069 0.000 1.170 32 A CA 1.132 53.213 52.037 0.073 0.000 0.636 32 A CB -0.572 18.466 19.000 0.063 0.000 0.810 32 A HN 0.317 nan 8.150 nan 0.000 0.448 33 L N -2.128 119.147 121.223 0.087 0.000 2.313 33 L HA 0.104 4.444 4.340 -0.000 0.000 0.214 33 L C 1.708 178.627 176.870 0.081 0.000 1.119 33 L CA 0.851 55.736 54.840 0.074 0.000 0.809 33 L CB -0.143 41.960 42.059 0.073 0.000 0.933 33 L HN 0.640 nan 8.230 nan 0.000 0.449 34 G N -1.594 107.267 108.800 0.103 0.000 2.164 34 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.154 34 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.154 34 G C -0.354 174.631 174.900 0.142 0.000 1.014 34 G CA -0.437 44.715 45.100 0.087 0.000 0.683 34 G HN 0.225 nan 8.290 nan 0.000 0.500 35 W N 1.792 123.088 121.300 -0.005 0.000 2.253 35 W HA 0.548 5.208 4.660 0.000 0.000 0.322 35 W C -0.276 176.239 176.519 -0.006 0.000 1.342 35 W CA -0.677 56.661 57.345 -0.012 0.000 1.218 35 W CB 1.021 30.472 29.460 -0.016 0.000 1.205 35 W HN 0.283 nan 8.180 nan 0.000 0.551 36 V N 9.514 129.204 119.914 -0.373 0.000 2.284 36 V HA 0.290 4.410 4.120 -0.000 0.000 0.274 36 V C 1.160 176.807 176.094 -0.745 0.000 1.023 36 V CA -0.115 61.875 62.300 -0.517 0.000 0.808 36 V CB 0.081 31.784 31.823 -0.200 0.000 1.035 36 V HN 0.903 nan 8.190 nan 0.000 0.445 37 A N 3.667 125.793 122.820 -1.156 0.000 1.915 37 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 37 A C 2.219 179.754 177.584 -0.081 0.000 1.198 37 A CA 2.737 54.379 52.037 -0.659 0.000 0.647 37 A CB -0.392 18.202 19.000 -0.676 0.000 0.825 37 A HN 0.688 nan 8.150 nan 0.000 0.456 38 S N -1.312 114.359 115.700 -0.049 0.000 2.555 38 S HA -0.026 4.444 4.470 -0.000 0.000 0.230 38 S C 1.710 176.442 174.600 0.221 0.000 0.978 38 S CA 1.426 59.712 58.200 0.143 0.000 0.934 38 S CB -0.036 63.194 63.200 0.050 0.000 0.766 38 S HN 0.700 nan 8.310 nan 0.000 0.533 39 K N 0.747 121.161 120.400 0.024 0.000 2.348 39 K HA 0.236 4.556 4.320 -0.000 0.000 0.194 39 K C 1.006 177.380 176.600 -0.376 0.000 1.052 39 K CA 0.721 56.969 56.287 -0.064 0.000 1.004 39 K CB 0.084 32.551 32.500 -0.054 0.000 0.873 39 K HN 0.223 nan 8.250 nan 0.000 0.523 40 G N 2.337 110.823 108.800 -0.523 0.000 2.221 40 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.265 40 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.265 40 G C -0.082 174.691 174.900 -0.212 0.000 1.041 40 G CA 0.557 45.213 45.100 -0.740 0.000 0.807 40 G HN 0.574 nan 8.290 nan 0.000 0.502 41 N N -0.206 118.508 118.700 0.024 0.000 2.279 41 N HA 0.232 4.972 4.740 -0.000 0.000 0.226 41 N C 1.671 177.269 175.510 0.147 0.000 1.126 41 N CA 0.241 53.336 53.050 0.075 0.000 0.846 41 N CB 0.162 38.686 38.487 0.062 0.000 1.050 41 N HN 0.467 nan 8.380 nan 0.000 0.502 42 L N 0.625 121.945 121.223 0.162 0.000 2.079 42 L HA 0.004 4.344 4.340 -0.000 0.000 0.210 42 L C 2.141 179.022 176.870 0.018 0.000 1.081 42 L CA 1.918 56.744 54.840 -0.023 0.000 0.752 42 L CB -0.712 41.098 42.059 -0.416 0.000 0.896 42 L HN 0.290 nan 8.230 nan 0.000 0.433 43 A N -1.403 121.463 122.820 0.077 0.000 2.014 43 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 43 A C 1.913 179.499 177.584 0.003 0.000 1.163 43 A CA 1.385 53.441 52.037 0.031 0.000 0.652 43 A CB -0.547 18.438 19.000 -0.025 0.000 0.808 43 A HN 0.512 nan 8.150 nan 0.000 0.449 44 D N -0.173 120.236 120.400 0.014 0.000 2.103 44 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 44 D C 2.334 178.643 176.300 0.015 0.000 0.978 44 D CA 1.948 55.954 54.000 0.010 0.000 0.829 44 D CB -0.443 40.365 40.800 0.015 0.000 0.981 44 D HN 0.418 nan 8.370 nan 0.000 0.464 45 V N -0.720 119.214 119.914 0.033 0.000 2.346 45 V HA 0.219 4.339 4.120 -0.000 0.000 0.244 45 V C 1.046 177.150 176.094 0.016 0.000 1.037 45 V CA 1.354 63.676 62.300 0.037 0.000 1.029 45 V CB -0.530 31.338 31.823 0.075 0.000 0.663 45 V HN 0.100 nan 8.190 nan 0.000 0.454 46 A N 1.485 124.305 122.820 0.001 0.000 3.030 46 A HA 0.741 5.061 4.320 -0.000 0.000 0.335 46 A C -2.791 174.773 177.584 -0.034 0.000 1.089 46 A CA -1.510 50.514 52.037 -0.021 0.000 0.807 46 A CB -0.031 18.947 19.000 -0.037 0.000 1.099 46 A HN 0.452 nan 8.150 nan 0.000 0.474 47 P HA 0.185 nan 4.420 nan 0.000 0.258 47 P C 1.218 178.484 177.300 -0.058 0.000 1.172 47 P CA 2.289 65.364 63.100 -0.040 0.000 0.762 47 P CB 0.537 32.216 31.700 -0.036 0.000 0.764 48 G N 1.604 110.363 108.800 -0.069 0.000 2.176 48 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.253 48 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.253 48 G C 0.138 174.964 174.900 -0.124 0.000 0.979 48 G CA -0.114 44.929 45.100 -0.095 0.000 0.641 48 G HN 0.492 nan 8.290 nan 0.000 0.530 49 K N 0.414 120.749 120.400 -0.108 0.000 2.139 49 K HA 0.819 5.139 4.320 -0.000 0.000 0.243 49 K C -0.181 176.321 176.600 -0.164 0.000 0.983 49 K CA -0.457 55.728 56.287 -0.170 0.000 0.890 49 K CB 1.711 34.125 32.500 -0.143 0.000 1.090 49 K HN 0.126 nan 8.250 nan 0.000 0.445 50 S N 0.784 116.297 115.700 -0.312 0.000 2.548 50 S HA 0.478 4.948 4.470 -0.000 0.000 0.286 50 S C -0.248 174.215 174.600 -0.229 0.000 1.098 50 S CA -0.819 57.193 58.200 -0.314 0.000 0.930 50 S CB 1.155 64.119 63.200 -0.393 0.000 1.070 50 S HN 0.306 nan 8.310 nan 0.000 0.480 51 I N 2.631 123.055 120.570 -0.243 0.000 2.556 51 I HA 0.503 4.673 4.170 -0.000 0.000 0.284 51 I C 0.928 177.149 176.117 0.175 0.000 1.114 51 I CA 0.554 61.787 61.300 -0.111 0.000 1.418 51 I CB -0.137 37.719 38.000 -0.240 0.000 1.394 51 I HN 0.806 nan 8.210 nan 0.000 0.552 52 G N 2.640 111.584 108.800 0.239 0.000 2.655 52 G HA2 0.516 4.476 3.960 -0.000 0.000 0.296 52 G HA3 0.516 4.476 3.960 -0.000 0.000 0.296 52 G C -0.006 175.004 174.900 0.184 0.000 1.485 52 G CA 0.141 45.377 45.100 0.228 0.000 0.869 52 G HN 0.946 nan 8.290 nan 0.000 0.540 53 G N 0.320 109.244 108.800 0.206 0.000 2.253 53 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.209 53 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.209 53 G C -0.034 174.966 174.900 0.168 0.000 0.997 53 G CA 0.301 45.540 45.100 0.233 0.000 0.640 53 G HN 0.840 nan 8.290 nan 0.000 0.496 54 D N 0.875 121.363 120.400 0.146 0.000 2.424 54 D HA 0.345 4.984 4.640 -0.000 0.000 0.244 54 D C 0.968 177.329 176.300 0.102 0.000 1.134 54 D CA 0.064 54.136 54.000 0.120 0.000 0.881 54 D CB 1.121 42.004 40.800 0.137 0.000 1.191 54 D HN 0.353 nan 8.370 nan 0.000 0.445 55 I N 1.893 122.503 120.570 0.066 0.000 2.692 55 I HA -0.032 4.138 4.170 -0.000 0.000 0.284 55 I C 0.194 176.376 176.117 0.108 0.000 1.159 55 I CA -0.088 61.245 61.300 0.055 0.000 1.423 55 I CB 0.398 38.403 38.000 0.007 0.000 1.380 55 I HN 0.195 nan 8.210 nan 0.000 0.580 56 F N 5.747 125.692 119.950 -0.008 0.000 2.410 56 F HA 0.207 4.734 4.527 -0.000 0.000 0.349 56 F C 1.288 177.067 175.800 -0.035 0.000 1.117 56 F CA -0.417 57.561 58.000 -0.037 0.000 1.104 56 F CB 1.324 40.315 39.000 -0.016 0.000 1.122 56 F HN 0.553 nan 8.300 nan 0.000 0.483 57 S N 3.326 118.626 115.700 -0.665 0.000 2.414 57 S HA -0.015 4.455 4.470 -0.000 0.000 0.227 57 S C 0.624 174.954 174.600 -0.450 0.000 1.022 57 S CA 0.773 58.726 58.200 -0.412 0.000 0.958 57 S CB -0.464 62.534 63.200 -0.336 0.000 0.797 57 S HN 0.832 nan 8.310 nan 0.000 0.493 58 N N 0.769 118.945 118.700 -0.873 0.000 2.825 58 N HA -0.143 4.597 4.740 -0.000 0.000 0.253 58 N C 0.584 175.909 175.510 -0.308 0.000 1.097 58 N CA 1.055 53.835 53.050 -0.450 0.000 0.673 58 N CB -1.781 36.606 38.487 -0.167 0.000 0.923 58 N HN 0.649 nan 8.380 nan 0.000 0.561 59 R N 0.385 120.674 120.500 -0.353 0.000 2.056 59 R HA 0.137 4.477 4.340 -0.000 0.000 0.227 59 R C 2.334 178.562 176.300 -0.120 0.000 1.149 59 R CA 2.471 58.448 56.100 -0.203 0.000 0.937 59 R CB -1.768 28.418 30.300 -0.189 0.000 0.835 59 R HN 0.725 nan 8.270 nan 0.000 0.430 60 E N -0.081 120.067 120.200 -0.086 0.000 2.455 60 E HA 0.153 4.503 4.350 -0.000 0.000 0.202 60 E C 2.036 178.616 176.600 -0.033 0.000 1.045 60 E CA 1.569 57.953 56.400 -0.026 0.000 0.872 60 E CB -1.260 28.461 29.700 0.035 0.000 0.792 60 E HN 1.817 nan 8.360 nan 0.000 0.542 61 G N -0.077 108.679 108.800 -0.073 0.000 2.189 61 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.267 61 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.267 61 G C 1.290 176.121 174.900 -0.115 0.000 0.975 61 G CA 1.082 46.130 45.100 -0.086 0.000 0.644 61 G HN 0.565 nan 8.290 nan 0.000 0.537 62 K N -0.816 119.519 120.400 -0.108 0.000 2.242 62 K HA 0.024 4.344 4.320 -0.000 0.000 0.206 62 K C 1.201 177.584 176.600 -0.362 0.000 1.045 62 K CA 1.050 57.255 56.287 -0.138 0.000 0.930 62 K CB -0.134 32.336 32.500 -0.051 0.000 0.726 62 K HN 0.566 nan 8.250 nan 0.000 0.462 63 L N 0.546 121.434 121.223 -0.558 0.000 2.334 63 L HA 0.332 4.672 4.340 -0.000 0.000 0.270 63 L C -2.241 174.400 176.870 -0.382 0.000 1.018 63 L CA -2.431 51.936 54.840 -0.788 0.000 0.811 63 L CB 1.292 42.455 42.059 -1.493 0.000 1.271 63 L HN -0.087 nan 8.230 nan 0.000 0.443 64 P HA 0.069 nan 4.420 nan 0.000 0.264 64 P C -0.058 177.369 177.300 0.211 0.000 1.229 64 P CA -0.118 62.998 63.100 0.027 0.000 0.780 64 P CB 0.413 32.182 31.700 0.116 0.000 0.808 65 G N 3.807 112.674 108.800 0.113 0.000 3.714 65 G HA2 0.111 4.071 3.960 -0.000 0.000 0.276 65 G HA3 0.111 4.071 3.960 -0.000 0.000 0.276 65 G C 0.171 175.098 174.900 0.046 0.000 1.058 65 G CA -0.441 44.724 45.100 0.109 0.000 1.700 65 G HN 0.449 nan 8.290 nan 0.000 0.605 66 K N 1.043 121.456 120.400 0.022 0.000 2.218 66 K HA 0.324 4.644 4.320 -0.000 0.000 0.276 66 K C 0.861 177.432 176.600 -0.048 0.000 1.022 66 K CA -0.526 55.751 56.287 -0.016 0.000 0.946 66 K CB 0.650 33.136 32.500 -0.025 0.000 1.000 66 K HN 0.298 nan 8.250 nan 0.000 0.468 67 S N 2.051 117.724 115.700 -0.044 0.000 2.566 67 S HA 0.230 4.700 4.470 -0.000 0.000 0.280 67 S C 0.863 175.412 174.600 -0.084 0.000 1.343 67 S CA -0.076 58.089 58.200 -0.058 0.000 1.036 67 S CB 0.610 63.782 63.200 -0.046 0.000 0.866 67 S HN 1.084 nan 8.310 nan 0.000 0.526 68 G N 0.773 109.515 108.800 -0.097 0.000 2.256 68 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.272 68 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.272 68 G C -0.100 174.688 174.900 -0.187 0.000 1.076 68 G CA 0.276 45.302 45.100 -0.124 0.000 0.882 68 G HN 1.015 nan 8.290 nan 0.000 0.497 69 R N -0.219 120.155 120.500 -0.209 0.000 2.585 69 R HA 0.514 4.854 4.340 -0.000 0.000 0.288 69 R C -1.079 175.014 176.300 -0.345 0.000 1.194 69 R CA 0.095 55.990 56.100 -0.341 0.000 1.006 69 R CB 1.155 31.232 30.300 -0.371 0.000 1.229 69 R HN 0.344 nan 8.270 nan 0.000 0.412 70 T N 2.903 117.199 114.554 -0.431 0.000 2.856 70 T HA 0.609 4.959 4.350 -0.000 0.000 0.283 70 T C -1.251 173.118 174.700 -0.552 0.000 1.008 70 T CA -0.371 61.527 62.100 -0.337 0.000 0.997 70 T CB 0.601 69.339 68.868 -0.217 0.000 0.992 70 T HN 0.467 nan 8.240 nan 0.000 0.454 71 W N 3.438 124.643 121.300 -0.160 0.000 2.520 71 W HA 0.687 5.347 4.660 -0.000 0.000 0.323 71 W C 0.631 177.038 176.519 -0.186 0.000 1.062 71 W CA -0.936 56.310 57.345 -0.165 0.000 1.215 71 W CB 1.252 30.698 29.460 -0.022 0.000 1.340 71 W HN 0.468 nan 8.180 nan 0.000 0.516 72 R N 1.694 122.086 120.500 -0.180 0.000 2.854 72 R HA 0.501 4.840 4.340 -0.000 0.000 0.271 72 R C -0.559 175.619 176.300 -0.202 0.000 0.996 72 R CA -1.064 54.822 56.100 -0.356 0.000 0.961 72 R CB 2.303 32.129 30.300 -0.791 0.000 1.182 72 R HN 0.594 nan 8.270 nan 0.000 0.479 73 E N 0.522 120.774 120.200 0.086 0.000 2.336 73 E HA 0.790 5.140 4.350 -0.000 0.000 0.267 73 E C -1.584 175.197 176.600 0.301 0.000 0.906 73 E CA -1.287 55.257 56.400 0.240 0.000 0.781 73 E CB 2.213 32.072 29.700 0.263 0.000 1.261 73 E HN 0.536 nan 8.360 nan 0.000 0.436 74 A N 1.784 124.758 122.820 0.256 0.000 2.488 74 A HA 0.454 4.774 4.320 -0.000 0.000 0.298 74 A C -1.562 176.110 177.584 0.147 0.000 1.044 74 A CA -0.930 51.178 52.037 0.119 0.000 0.693 74 A CB 1.465 20.346 19.000 -0.199 0.000 1.272 74 A HN 0.622 nan 8.150 nan 0.000 0.402 75 D N 1.328 121.848 120.400 0.200 0.000 2.389 75 D HA 0.473 5.113 4.640 -0.000 0.000 0.247 75 D C 0.064 176.443 176.300 0.132 0.000 1.128 75 D CA 0.585 54.666 54.000 0.135 0.000 0.884 75 D CB 0.604 41.441 40.800 0.060 0.000 1.194 75 D HN 0.314 nan 8.370 nan 0.000 0.441 76 I N 2.385 122.948 120.570 -0.011 0.000 2.693 76 I HA 0.218 4.388 4.170 -0.000 0.000 0.303 76 I C 0.535 176.575 176.117 -0.129 0.000 1.025 76 I CA -0.617 60.567 61.300 -0.192 0.000 1.086 76 I CB 1.654 39.231 38.000 -0.705 0.000 1.268 76 I HN 0.392 nan 8.210 nan 0.000 0.440 77 N N 1.967 120.580 118.700 -0.144 0.000 2.753 77 N HA -0.296 4.444 4.740 -0.000 0.000 0.251 77 N C -0.462 175.042 175.510 -0.011 0.000 1.097 77 N CA 0.851 53.852 53.050 -0.083 0.000 0.786 77 N CB -1.695 36.740 38.487 -0.086 0.000 1.137 77 N HN 0.651 nan 8.380 nan 0.000 0.566 78 Y N 1.122 121.365 120.300 -0.094 0.000 2.336 78 Y HA 0.374 4.924 4.550 -0.000 0.000 0.335 78 Y C 1.786 177.623 175.900 -0.105 0.000 1.046 78 Y CA 1.006 59.055 58.100 -0.085 0.000 1.198 78 Y CB 0.905 39.317 38.460 -0.081 0.000 1.182 78 Y HN 0.169 nan 8.280 nan 0.000 0.502 79 T N -0.089 113.984 114.554 -0.802 0.000 3.057 79 T HA 0.326 4.676 4.350 -0.000 0.000 0.254 79 T C 0.071 174.249 174.700 -0.869 0.000 0.965 79 T CA 0.530 62.261 62.100 -0.614 0.000 0.978 79 T CB -0.358 68.327 68.868 -0.305 0.000 1.169 79 T HN 0.706 nan 8.240 nan 0.000 0.489 80 S N -0.905 114.146 115.700 -1.082 0.000 2.636 80 S HA 0.656 5.126 4.470 -0.000 0.000 0.266 80 S C 0.317 174.757 174.600 -0.266 0.000 1.147 80 S CA 0.040 57.891 58.200 -0.582 0.000 0.815 80 S CB 0.989 64.037 63.200 -0.252 0.000 1.119 80 S HN 1.823 nan 8.310 nan 0.000 0.470 81 G N 0.313 109.111 108.800 -0.003 0.000 2.632 81 G HA2 0.005 3.965 3.960 -0.000 0.000 0.224 81 G HA3 0.005 3.965 3.960 -0.000 0.000 0.224 81 G C -0.573 174.432 174.900 0.176 0.000 1.341 81 G CA -0.347 44.774 45.100 0.035 0.000 0.880 81 G HN 1.273 nan 8.290 nan 0.000 0.566 82 F N 1.565 121.663 119.950 0.248 0.000 2.628 82 F HA 0.330 4.856 4.527 -0.000 0.000 0.362 82 F C 1.919 177.879 175.800 0.266 0.000 1.148 82 F CA 0.613 58.749 58.000 0.228 0.000 1.352 82 F CB 0.366 39.449 39.000 0.138 0.000 1.081 82 F HN 0.468 nan 8.300 nan 0.000 0.605 83 R N 2.210 122.916 120.500 0.344 0.000 2.643 83 R HA 0.095 4.435 4.340 -0.000 0.000 0.270 83 R C 0.370 176.804 176.300 0.222 0.000 1.061 83 R CA -0.546 55.667 56.100 0.187 0.000 1.107 83 R CB 0.248 30.602 30.300 0.090 0.000 0.999 83 R HN 0.698 nan 8.270 nan 0.000 0.460 84 N N -0.265 118.558 118.700 0.204 0.000 2.531 84 N HA 0.051 4.791 4.740 -0.000 0.000 0.301 84 N C 0.041 175.611 175.510 0.100 0.000 1.310 84 N CA -0.548 52.584 53.050 0.137 0.000 0.949 84 N CB 0.199 38.774 38.487 0.148 0.000 1.111 84 N HN 0.274 nan 8.380 nan 0.000 0.565 85 S N -1.636 114.107 115.700 0.073 0.000 2.556 85 S HA 0.147 4.617 4.470 -0.000 0.000 0.216 85 S C -0.929 173.682 174.600 0.018 0.000 0.970 85 S CA -0.204 58.038 58.200 0.070 0.000 0.912 85 S CB -0.299 62.924 63.200 0.038 0.000 0.790 85 S HN 0.486 nan 8.310 nan 0.000 0.504 86 D N 2.835 123.260 120.400 0.043 0.000 2.280 86 D HA 0.424 5.064 4.640 -0.000 0.000 0.243 86 D C 0.180 176.502 176.300 0.038 0.000 1.129 86 D CA -0.035 54.014 54.000 0.081 0.000 0.848 86 D CB 0.691 41.506 40.800 0.025 0.000 1.107 86 D HN -0.021 nan 8.370 nan 0.000 0.471 87 R N 1.706 122.284 120.500 0.130 0.000 2.626 87 R HA 0.487 4.827 4.340 -0.000 0.000 0.274 87 R C -0.815 175.695 176.300 0.349 0.000 1.031 87 R CA -0.837 55.340 56.100 0.129 0.000 0.898 87 R CB 1.860 32.140 30.300 -0.033 0.000 1.222 87 R HN 0.449 nan 8.270 nan 0.000 0.455 88 I N 2.399 123.175 120.570 0.344 0.000 2.392 88 I HA 0.327 4.497 4.170 -0.000 0.000 0.295 88 I C -0.886 175.471 176.117 0.400 0.000 0.985 88 I CA -0.731 60.824 61.300 0.425 0.000 1.221 88 I CB 0.779 39.002 38.000 0.372 0.000 1.366 88 I HN 0.277 nan 8.210 nan 0.000 0.467 89 L N 9.139 130.619 121.223 0.428 0.000 2.316 89 L HA 0.393 4.733 4.340 -0.000 0.000 0.280 89 L C -1.083 176.210 176.870 0.705 0.000 1.006 89 L CA -0.633 54.449 54.840 0.403 0.000 0.836 89 L CB 0.797 42.903 42.059 0.078 0.000 1.221 89 L HN 0.594 nan 8.230 nan 0.000 0.418 90 Y N 1.374 122.000 120.300 0.544 0.000 2.446 90 Y HA 0.895 5.445 4.550 -0.000 0.000 0.345 90 Y C -0.322 175.663 175.900 0.143 0.000 0.984 90 Y CA -1.340 57.027 58.100 0.445 0.000 1.058 90 Y CB 1.345 40.060 38.460 0.425 0.000 1.220 90 Y HN 0.555 nan 8.280 nan 0.000 0.455 91 A N 1.606 124.262 122.820 -0.273 0.000 2.299 91 A HA 0.570 4.890 4.320 -0.000 0.000 0.332 91 A C 0.779 177.807 177.584 -0.927 0.000 1.131 91 A CA -0.321 51.148 52.037 -0.947 0.000 0.844 91 A CB 0.640 18.698 19.000 -1.570 0.000 1.251 91 A HN 0.996 nan 8.150 nan 0.000 0.486 92 S N 0.425 115.556 115.700 -0.949 0.000 2.399 92 S HA -0.182 4.288 4.470 -0.000 0.000 0.231 92 S C 0.917 174.793 174.600 -1.207 0.000 1.022 92 S CA 1.761 59.323 58.200 -1.063 0.000 0.983 92 S CB -0.529 62.307 63.200 -0.607 0.000 0.803 92 S HN 0.861 nan 8.310 nan 0.000 0.480 93 D N -0.657 119.291 120.400 -0.753 0.000 2.355 93 D HA -0.039 4.601 4.640 -0.000 0.000 0.218 93 D C 0.060 176.271 176.300 -0.148 0.000 1.004 93 D CA -0.209 53.551 54.000 -0.401 0.000 0.880 93 D CB -0.927 39.737 40.800 -0.227 0.000 0.911 93 D HN 0.680 nan 8.370 nan 0.000 0.528 94 W N -0.274 121.014 121.300 -0.020 0.000 3.294 94 W HA -0.205 4.455 4.660 -0.000 0.000 0.333 94 W C -0.474 176.109 176.519 0.105 0.000 1.285 94 W CA -0.686 56.707 57.345 0.079 0.000 0.650 94 W CB -2.017 27.521 29.460 0.130 0.000 2.374 94 W HN 0.067 nan 8.180 nan 0.000 1.248 95 L N 1.536 122.897 121.223 0.231 0.000 2.397 95 L HA 0.499 4.839 4.340 -0.000 0.000 0.271 95 L C 0.859 178.053 176.870 0.541 0.000 1.148 95 L CA -0.333 54.722 54.840 0.359 0.000 0.825 95 L CB 0.467 42.789 42.059 0.440 0.000 1.117 95 L HN -0.041 nan 8.230 nan 0.000 0.456 96 I N 2.575 123.447 120.570 0.503 0.000 2.498 96 I HA 0.363 4.533 4.170 -0.000 0.000 0.290 96 I C -1.084 175.300 176.117 0.445 0.000 1.032 96 I CA -0.705 60.914 61.300 0.531 0.000 1.073 96 I CB 1.769 39.984 38.000 0.359 0.000 1.251 96 I HN 0.383 nan 8.210 nan 0.000 0.426 97 Y N 3.801 124.270 120.300 0.281 0.000 2.662 97 Y HA 0.651 5.201 4.550 0.000 0.000 0.335 97 Y C -0.447 175.548 175.900 0.158 0.000 1.066 97 Y CA -1.215 56.978 58.100 0.155 0.000 1.116 97 Y CB 1.890 40.380 38.460 0.050 0.000 1.308 97 Y HN 0.489 nan 8.280 nan 0.000 0.502 98 K N -1.109 119.431 120.400 0.232 0.000 2.527 98 K HA 0.728 5.048 4.320 -0.000 0.000 0.260 98 K C -1.419 175.184 176.600 0.005 0.000 0.937 98 K CA -0.780 55.537 56.287 0.050 0.000 0.826 98 K CB 2.184 34.383 32.500 -0.501 0.000 1.359 98 K HN 0.502 nan 8.250 nan 0.000 0.434 99 T N 0.108 114.644 114.554 -0.031 0.000 2.912 99 T HA 0.502 4.852 4.350 -0.000 0.000 0.299 99 T C -0.326 174.315 174.700 -0.099 0.000 1.052 99 T CA -0.117 61.811 62.100 -0.287 0.000 0.996 99 T CB 1.451 69.887 68.868 -0.720 0.000 1.070 99 T HN 0.867 nan 8.240 nan 0.000 0.465 100 T N -0.535 113.931 114.554 -0.147 0.000 3.087 100 T HA 0.230 4.580 4.350 -0.000 0.000 0.283 100 T C 0.186 174.848 174.700 -0.062 0.000 0.956 100 T CA -0.023 62.067 62.100 -0.017 0.000 0.894 100 T CB 0.051 68.931 68.868 0.020 0.000 1.160 100 T HN 0.599 nan 8.240 nan 0.000 0.532 101 D N 0.508 120.823 120.400 -0.141 0.000 2.623 101 D HA 0.107 4.747 4.640 -0.000 0.000 0.252 101 D C 0.373 176.645 176.300 -0.046 0.000 1.294 101 D CA -0.589 53.359 54.000 -0.086 0.000 0.824 101 D CB -1.109 39.636 40.800 -0.091 0.000 1.070 101 D HN 0.519 nan 8.370 nan 0.000 0.487 102 H N 1.061 119.966 119.070 -0.274 0.000 2.819 102 H HA -0.275 4.281 4.556 -0.000 0.000 0.323 102 H C -0.630 174.617 175.328 -0.135 0.000 1.243 102 H CA 1.000 56.853 56.048 -0.325 0.000 1.163 102 H CB -1.619 28.103 29.762 -0.067 0.000 1.493 102 H HN 0.412 nan 8.280 nan 0.000 0.434 103 Y N -2.438 117.671 120.300 -0.318 0.000 4.490 103 Y HA -0.326 4.224 4.550 -0.000 0.000 0.233 103 Y C 1.508 177.219 175.900 -0.314 0.000 1.101 103 Y CA 1.192 59.057 58.100 -0.391 0.000 2.010 103 Y CB -2.118 36.368 38.460 0.044 0.000 1.622 103 Y HN 0.382 nan 8.280 nan 0.000 0.675 104 Q N -0.168 119.521 119.800 -0.185 0.000 2.354 104 Q HA 0.221 4.561 4.340 -0.000 0.000 0.203 104 Q C 0.407 176.332 176.000 -0.125 0.000 0.933 104 Q CA 1.455 57.228 55.803 -0.050 0.000 0.901 104 Q CB 0.767 29.500 28.738 -0.009 0.000 1.007 104 Q HN 0.469 nan 8.270 nan 0.000 0.495 105 T N -0.213 114.100 114.554 -0.402 0.000 2.933 105 T HA 0.621 4.971 4.350 -0.000 0.000 0.305 105 T C -1.236 173.090 174.700 -0.622 0.000 1.092 105 T CA -0.568 61.350 62.100 -0.304 0.000 1.008 105 T CB 1.061 69.839 68.868 -0.150 0.000 1.102 105 T HN -0.120 nan 8.240 nan 0.000 0.469 106 F N 0.806 120.762 119.950 0.009 0.000 2.565 106 F HA 0.649 5.176 4.527 -0.000 0.000 0.313 106 F C 0.317 176.163 175.800 0.076 0.000 1.091 106 F CA -0.836 57.191 58.000 0.046 0.000 0.915 106 F CB 2.389 41.426 39.000 0.061 0.000 1.208 106 F HN 0.351 nan 8.300 nan 0.000 0.453 107 T N 1.413 116.080 114.554 0.189 0.000 2.841 107 T HA 0.303 4.653 4.350 -0.000 0.000 0.285 107 T C -0.658 173.885 174.700 -0.262 0.000 0.991 107 T CA -0.997 61.091 62.100 -0.021 0.000 0.966 107 T CB 1.628 70.431 68.868 -0.108 0.000 0.962 107 T HN 0.541 nan 8.240 nan 0.000 0.438 108 K N 2.907 122.952 120.400 -0.592 0.000 2.350 108 K HA 0.364 4.684 4.320 -0.000 0.000 0.279 108 K C 0.677 177.043 176.600 -0.391 0.000 1.027 108 K CA -0.227 55.478 56.287 -0.970 0.000 0.969 108 K CB 0.230 32.280 32.500 -0.750 0.000 0.954 108 K HN 0.764 nan 8.250 nan 0.000 0.474 109 I N -0.697 119.725 120.570 -0.246 0.000 4.557 109 I HA 0.372 4.542 4.170 -0.000 0.000 0.333 109 I C -0.253 175.844 176.117 -0.033 0.000 1.332 109 I CA -0.710 60.526 61.300 -0.108 0.000 1.240 109 I CB 0.556 38.507 38.000 -0.082 0.000 1.312 109 I HN 0.315 nan 8.210 nan 0.000 0.457 110 R N 0.000 120.492 120.500 -0.013 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.130 56.100 0.050 0.000 0.921 110 R CB 0.000 30.358 30.300 0.096 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535