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 2zpn_1_D DATA FIRST_RESID 4 DATA SEQUENCE TFKSEYPFEK RKAESERIAD RFKNRIPVIC EKAEKSDIPE IDKRKYLVPA DATA SEQUENCE DLTVGQFVYV IRKRIMLPPE KAIFIFVNDT LPPTAALMSA IYQEHKDKDG DATA SEQUENCE FLYVTYSGE 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.835 174.700 0.224 0.000 1.109 4 T CA 0.000 62.185 62.100 0.142 0.000 1.349 4 T CB 0.000 68.934 68.868 0.110 0.000 0.612 5 F N 1.844 121.866 119.950 0.120 0.000 2.095 5 F HA 0.124 4.723 4.527 0.120 0.000 0.298 5 F C 2.408 178.318 175.800 0.184 0.000 1.104 5 F CA 1.728 59.817 58.000 0.149 0.000 1.232 5 F CB -0.276 38.785 39.000 0.103 0.000 0.987 5 F HN 0.659 nan 8.300 nan 0.000 0.475 6 K N -0.851 119.698 120.400 0.248 0.000 2.280 6 K HA -0.149 4.237 4.320 0.111 0.000 0.202 6 K C 2.373 179.008 176.600 0.059 0.000 1.047 6 K CA 1.273 57.624 56.287 0.106 0.000 0.942 6 K CB -0.338 32.172 32.500 0.017 0.000 0.739 6 K HN 0.242 nan 8.250 nan 0.000 0.457 7 S N 0.661 116.397 115.700 0.060 0.000 2.371 7 S HA -0.107 4.430 4.470 0.111 0.000 0.219 7 S C 2.341 176.943 174.600 0.004 0.000 1.040 7 S CA 1.174 59.393 58.200 0.031 0.000 0.958 7 S CB -0.063 63.154 63.200 0.028 0.000 0.860 7 S HN 0.423 nan 8.310 nan 0.000 0.487 8 E N 0.269 120.480 120.200 0.018 0.000 2.086 8 E HA -0.106 4.311 4.350 0.111 0.000 0.200 8 E C 0.379 176.823 176.600 -0.260 0.000 1.012 8 E CA 1.526 57.872 56.400 -0.090 0.000 0.812 8 E CB -0.769 28.956 29.700 0.042 0.000 0.743 8 E HN 0.763 nan 8.360 nan 0.000 0.453 9 Y N -0.699 119.462 120.300 -0.232 0.000 2.549 9 Y HA 0.526 5.144 4.550 0.112 0.000 0.339 9 Y C -2.299 173.535 175.900 -0.111 0.000 1.053 9 Y CA -3.050 54.927 58.100 -0.204 0.000 1.105 9 Y CB 2.119 40.370 38.460 -0.350 0.000 1.258 9 Y HN -0.015 nan 8.280 nan 0.000 0.478 10 P HA 0.119 nan 4.420 nan 0.000 0.288 10 P C 0.628 178.037 177.300 0.181 0.000 1.267 10 P CA -0.328 62.849 63.100 0.128 0.000 0.815 10 P CB 1.220 32.979 31.700 0.099 0.000 0.989 11 F N 3.128 123.125 119.950 0.078 0.000 2.037 11 F HA -0.402 4.192 4.527 0.112 0.000 0.296 11 F C 2.695 178.558 175.800 0.106 0.000 1.132 11 F CA 3.597 61.658 58.000 0.102 0.000 1.211 11 F CB -1.124 37.923 39.000 0.078 0.000 0.951 11 F HN 0.448 nan 8.300 nan 0.000 0.503 12 E N 0.208 120.656 120.200 0.414 0.000 2.169 12 E HA -0.356 4.061 4.350 0.111 0.000 0.202 12 E C 2.038 178.703 176.600 0.109 0.000 1.016 12 E CA 2.982 59.539 56.400 0.263 0.000 0.817 12 E CB -1.652 28.170 29.700 0.204 0.000 0.736 12 E HN 0.663 nan 8.360 nan 0.000 0.462 13 K N 0.752 121.214 120.400 0.103 0.000 2.097 13 K HA -0.087 4.300 4.320 0.111 0.000 0.205 13 K C 2.375 179.015 176.600 0.068 0.000 1.050 13 K CA 1.400 57.743 56.287 0.093 0.000 0.938 13 K CB -0.399 32.184 32.500 0.138 0.000 0.718 13 K HN 0.608 nan 8.250 nan 0.000 0.442 14 R N -0.018 120.502 120.500 0.034 0.000 2.062 14 R HA -0.035 4.372 4.340 0.111 0.000 0.229 14 R C 3.024 179.334 176.300 0.018 0.000 1.128 14 R CA 1.480 57.685 56.100 0.175 0.000 0.960 14 R CB -0.476 29.977 30.300 0.255 0.000 0.855 14 R HN 0.459 nan 8.270 nan 0.000 0.432 15 K N 1.452 121.687 120.400 -0.274 0.000 2.360 15 K HA -0.026 4.361 4.320 0.111 0.000 0.201 15 K C 2.002 178.530 176.600 -0.121 0.000 1.046 15 K CA 1.534 57.646 56.287 -0.293 0.000 0.940 15 K CB -0.741 31.582 32.500 -0.295 0.000 0.748 15 K HN 0.394 nan 8.250 nan 0.000 0.465 16 A N 1.197 123.993 122.820 -0.039 0.000 1.825 16 A HA -0.150 4.236 4.320 0.111 0.000 0.214 16 A C 2.190 179.781 177.584 0.011 0.000 1.206 16 A CA 1.590 53.633 52.037 0.010 0.000 0.609 16 A CB -0.528 18.500 19.000 0.047 0.000 0.851 16 A HN 0.636 nan 8.150 nan 0.000 0.445 17 E N 0.047 120.287 120.200 0.067 0.000 2.086 17 E HA -0.204 4.213 4.350 0.111 0.000 0.200 17 E C 2.345 178.948 176.600 0.005 0.000 1.012 17 E CA 1.517 57.982 56.400 0.109 0.000 0.812 17 E CB -0.223 29.647 29.700 0.284 0.000 0.743 17 E HN 0.590 nan 8.360 nan 0.000 0.453 18 S N 0.964 116.534 115.700 -0.216 0.000 2.434 18 S HA -0.290 4.247 4.470 0.111 0.000 0.240 18 S C 1.809 176.328 174.600 -0.135 0.000 1.052 18 S CA 1.886 59.855 58.200 -0.386 0.000 1.198 18 S CB -0.540 62.344 63.200 -0.525 0.000 1.124 18 S HN 0.353 nan 8.310 nan 0.000 0.426 19 E N 0.535 120.681 120.200 -0.090 0.000 2.118 19 E HA -0.170 4.246 4.350 0.111 0.000 0.195 19 E C 2.411 179.009 176.600 -0.002 0.000 0.992 19 E CA 0.856 57.237 56.400 -0.031 0.000 0.804 19 E CB -0.171 29.518 29.700 -0.018 0.000 0.741 19 E HN 0.328 nan 8.360 nan 0.000 0.458 20 R N 0.550 121.056 120.500 0.010 0.000 2.094 20 R HA -0.150 4.256 4.340 0.111 0.000 0.239 20 R C 2.377 178.720 176.300 0.071 0.000 1.137 20 R CA 1.534 57.654 56.100 0.033 0.000 0.943 20 R CB -0.228 30.105 30.300 0.054 0.000 0.850 20 R HN 0.185 nan 8.270 nan 0.000 0.433 21 I N -0.076 120.575 120.570 0.135 0.000 2.315 21 I HA -0.200 4.036 4.170 0.111 0.000 0.248 21 I C 2.442 178.707 176.117 0.248 0.000 1.117 21 I CA 0.985 62.473 61.300 0.314 0.000 1.404 21 I CB -0.366 37.778 38.000 0.240 0.000 1.071 21 I HN 0.250 nan 8.210 nan 0.000 0.419 22 A N -0.076 122.796 122.820 0.088 0.000 2.024 22 A HA -0.273 4.114 4.320 0.111 0.000 0.220 22 A C 2.120 179.723 177.584 0.031 0.000 1.164 22 A CA 2.153 54.212 52.037 0.037 0.000 0.643 22 A CB -0.447 18.549 19.000 -0.007 0.000 0.806 22 A HN 0.446 nan 8.150 nan 0.000 0.451 23 D N -1.233 119.176 120.400 0.015 0.000 2.369 23 D HA 0.001 4.707 4.640 0.111 0.000 0.231 23 D C 2.451 178.698 176.300 -0.089 0.000 0.967 23 D CA 1.138 55.122 54.000 -0.027 0.000 0.905 23 D CB 0.038 40.820 40.800 -0.030 0.000 1.044 23 D HN 0.341 nan 8.370 nan 0.000 0.487 24 R N 0.095 120.511 120.500 -0.140 0.000 2.249 24 R HA -0.052 4.355 4.340 0.111 0.000 0.230 24 R C 0.497 176.272 176.300 -0.874 0.000 1.121 24 R CA 1.007 56.826 56.100 -0.469 0.000 0.997 24 R CB -1.086 28.920 30.300 -0.490 0.000 0.867 24 R HN 0.181 nan 8.270 nan 0.000 0.465 25 F N -2.683 117.256 119.950 -0.018 0.000 2.561 25 F HA 0.495 5.093 4.527 0.118 0.000 0.313 25 F C 1.265 177.045 175.800 -0.032 0.000 1.126 25 F CA -0.606 57.381 58.000 -0.021 0.000 0.918 25 F CB 2.092 41.081 39.000 -0.018 0.000 1.199 25 F HN 0.123 nan 8.300 nan 0.000 0.444 26 K N 1.693 122.167 120.400 0.123 0.000 1.973 26 K HA 0.003 4.390 4.320 0.111 0.000 0.212 26 K C 0.388 177.011 176.600 0.038 0.000 1.047 26 K CA 1.651 57.971 56.287 0.054 0.000 0.937 26 K CB -0.564 31.957 32.500 0.035 0.000 0.721 26 K HN 0.756 nan 8.250 nan 0.000 0.440 27 N N 1.118 119.844 118.700 0.044 0.000 2.844 27 N HA 0.216 5.023 4.740 0.111 0.000 0.268 27 N C -1.242 174.258 175.510 -0.016 0.000 1.574 27 N CA -0.413 52.635 53.050 -0.003 0.000 0.838 27 N CB 1.098 39.580 38.487 -0.007 0.000 1.177 27 N HN 0.122 nan 8.380 nan 0.000 0.495 28 R N 0.871 121.351 120.500 -0.033 0.000 2.673 28 R HA 0.492 4.899 4.340 0.111 0.000 0.281 28 R C -0.687 175.542 176.300 -0.119 0.000 0.991 28 R CA -0.774 55.281 56.100 -0.074 0.000 0.896 28 R CB 1.760 31.985 30.300 -0.124 0.000 1.201 28 R HN 0.192 nan 8.270 nan 0.000 0.457 29 I N 4.445 124.951 120.570 -0.107 0.000 2.321 29 I HA 0.286 4.523 4.170 0.111 0.000 0.291 29 I C -1.928 174.190 176.117 0.003 0.000 0.998 29 I CA -2.218 59.019 61.300 -0.105 0.000 1.227 29 I CB 1.372 39.336 38.000 -0.061 0.000 1.368 29 I HN 0.228 nan 8.210 nan 0.000 0.466 30 P HA 0.210 nan 4.420 nan 0.000 0.286 30 P C -0.809 176.609 177.300 0.198 0.000 1.321 30 P CA -0.124 63.068 63.100 0.155 0.000 0.790 30 P CB 1.032 32.861 31.700 0.214 0.000 0.897 31 V N 5.723 125.692 119.914 0.092 0.000 2.628 31 V HA 0.393 4.580 4.120 0.111 0.000 0.306 31 V C 0.364 176.390 176.094 -0.115 0.000 1.045 31 V CA -0.761 61.538 62.300 -0.002 0.000 0.905 31 V CB 2.370 34.192 31.823 -0.002 0.000 0.997 31 V HN 0.390 nan 8.190 nan 0.000 0.436 32 I N 3.312 123.694 120.570 -0.313 0.000 2.359 32 I HA 0.289 4.526 4.170 0.111 0.000 0.284 32 I C -0.200 175.871 176.117 -0.078 0.000 1.018 32 I CA -0.089 60.961 61.300 -0.417 0.000 1.173 32 I CB 1.156 38.620 38.000 -0.894 0.000 1.326 32 I HN 0.672 nan 8.210 nan 0.000 0.462 33 C N 8.009 127.399 119.300 0.150 0.000 2.264 33 C HA 0.584 5.111 4.460 0.111 0.000 0.324 33 C C 0.181 175.346 174.990 0.292 0.000 1.267 33 C CA -0.138 59.045 59.018 0.275 0.000 1.618 33 C CB -0.190 27.776 27.740 0.376 0.000 2.278 33 C HN 0.831 nan 8.230 nan 0.000 0.499 34 E N 3.124 123.440 120.200 0.194 0.000 2.339 34 E HA 0.370 4.787 4.350 0.111 0.000 0.262 34 E C -1.299 175.101 176.600 -0.333 0.000 0.934 34 E CA -0.936 55.495 56.400 0.051 0.000 0.802 34 E CB 1.811 31.540 29.700 0.048 0.000 1.275 34 E HN 0.591 nan 8.360 nan 0.000 0.427 35 K N 0.737 120.814 120.400 -0.539 0.000 2.205 35 K HA 0.424 4.811 4.320 0.111 0.000 0.279 35 K C -0.693 175.670 176.600 -0.395 0.000 1.027 35 K CA -0.369 55.396 56.287 -0.869 0.000 0.932 35 K CB 1.071 33.193 32.500 -0.630 0.000 1.032 35 K HN 0.593 nan 8.250 nan 0.000 0.466 36 A N 3.488 126.094 122.820 -0.358 0.000 2.524 36 A HA 0.174 4.561 4.320 0.111 0.000 0.250 36 A C 1.248 178.736 177.584 -0.159 0.000 1.078 36 A CA 0.731 52.638 52.037 -0.217 0.000 0.761 36 A CB 0.068 18.926 19.000 -0.236 0.000 1.012 36 A HN 1.042 nan 8.150 nan 0.000 0.500 37 E N 2.475 122.611 120.200 -0.107 0.000 2.208 37 E HA -0.268 4.148 4.350 0.111 0.000 0.202 37 E C 1.825 178.385 176.600 -0.066 0.000 1.014 37 E CA 2.865 59.221 56.400 -0.073 0.000 0.819 37 E CB -0.996 28.675 29.700 -0.048 0.000 0.735 37 E HN 1.189 nan 8.360 nan 0.000 0.469 38 K N 0.231 120.587 120.400 -0.074 0.000 2.379 38 K HA 0.380 4.767 4.320 0.111 0.000 0.194 38 K C 1.573 178.139 176.600 -0.057 0.000 1.031 38 K CA 0.649 56.902 56.287 -0.058 0.000 1.037 38 K CB -0.199 32.269 32.500 -0.053 0.000 0.824 38 K HN 0.430 nan 8.250 nan 0.000 0.516 39 S N 0.643 116.295 115.700 -0.080 0.000 2.562 39 S HA 0.365 4.902 4.470 0.111 0.000 0.281 39 S C 0.859 175.438 174.600 -0.037 0.000 1.333 39 S CA 0.423 58.585 58.200 -0.063 0.000 1.052 39 S CB 0.448 63.592 63.200 -0.093 0.000 0.884 39 S HN 0.638 nan 8.310 nan 0.000 0.506 40 D N 3.533 123.923 120.400 -0.017 0.000 2.358 40 D HA 0.286 4.993 4.640 0.111 0.000 0.224 40 D C 0.627 176.929 176.300 0.004 0.000 1.123 40 D CA 0.097 54.092 54.000 -0.007 0.000 0.833 40 D CB -0.536 40.261 40.800 -0.005 0.000 0.946 40 D HN 0.729 nan 8.370 nan 0.000 0.505 41 I N -4.005 116.574 120.570 0.016 0.000 2.664 41 I HA 0.654 4.891 4.170 0.111 0.000 0.308 41 I C -2.637 173.520 176.117 0.066 0.000 0.984 41 I CA -2.531 58.794 61.300 0.042 0.000 1.213 41 I CB 1.214 39.257 38.000 0.072 0.000 1.379 41 I HN -0.281 nan 8.210 nan 0.000 0.501 42 P HA -0.001 nan 4.420 nan 0.000 0.264 42 P C -1.043 176.335 177.300 0.130 0.000 1.183 42 P CA 0.231 63.370 63.100 0.064 0.000 0.763 42 P CB 0.363 32.081 31.700 0.031 0.000 0.807 43 E N 3.653 123.916 120.200 0.105 0.000 2.145 43 E HA 0.304 4.720 4.350 0.111 0.000 0.270 43 E C -0.144 176.527 176.600 0.118 0.000 0.906 43 E CA -0.798 55.691 56.400 0.148 0.000 0.761 43 E CB 0.534 30.279 29.700 0.076 0.000 1.116 43 E HN 0.373 nan 8.360 nan 0.000 0.408 44 I N 1.385 122.046 120.570 0.152 0.000 2.713 44 I HA 0.286 4.522 4.170 0.111 0.000 0.300 44 I C 0.716 176.887 176.117 0.091 0.000 1.009 44 I CA -0.671 60.683 61.300 0.089 0.000 1.305 44 I CB 1.054 39.094 38.000 0.067 0.000 1.430 44 I HN 0.500 nan 8.210 nan 0.000 0.546 45 D N 1.901 122.333 120.400 0.054 0.000 2.349 45 D HA 0.015 4.722 4.640 0.111 0.000 0.215 45 D C 0.695 177.013 176.300 0.031 0.000 1.016 45 D CA 0.372 54.402 54.000 0.049 0.000 0.870 45 D CB -0.154 40.667 40.800 0.035 0.000 0.917 45 D HN 0.631 nan 8.370 nan 0.000 0.524 46 K N 1.372 121.778 120.400 0.010 0.000 2.284 46 K HA 0.438 4.824 4.320 0.111 0.000 0.287 46 K C 0.867 177.440 176.600 -0.044 0.000 1.081 46 K CA -0.660 55.585 56.287 -0.071 0.000 0.910 46 K CB -0.207 32.222 32.500 -0.118 0.000 1.088 46 K HN 0.521 nan 8.250 nan 0.000 0.478 47 R N 0.294 120.736 120.500 -0.097 0.000 2.531 47 R HA 0.162 4.568 4.340 0.111 0.000 0.316 47 R C -0.380 175.827 176.300 -0.155 0.000 0.955 47 R CA -0.383 55.720 56.100 0.004 0.000 1.120 47 R CB 0.177 30.494 30.300 0.029 0.000 1.361 47 R HN 0.362 nan 8.270 nan 0.000 0.534 48 K N 1.431 121.595 120.400 -0.394 0.000 2.263 48 K HA 0.293 4.680 4.320 0.111 0.000 0.272 48 K C -1.563 174.748 176.600 -0.482 0.000 1.033 48 K CA -0.498 55.549 56.287 -0.400 0.000 0.884 48 K CB 1.112 33.394 32.500 -0.363 0.000 1.107 48 K HN -0.061 nan 8.250 nan 0.000 0.460 49 Y N 1.820 122.065 120.300 -0.092 0.000 2.393 49 Y HA 0.341 4.988 4.550 0.162 0.000 0.341 49 Y C -0.479 175.403 175.900 -0.031 0.000 0.988 49 Y CA -1.185 56.904 58.100 -0.018 0.000 1.078 49 Y CB 1.375 39.910 38.460 0.124 0.000 1.203 49 Y HN 0.343 nan 8.280 nan 0.000 0.453 50 L N 5.227 126.486 121.223 0.061 0.000 2.283 50 L HA 0.556 4.963 4.340 0.111 0.000 0.281 50 L C -0.693 176.182 176.870 0.009 0.000 1.033 50 L CA -0.641 54.165 54.840 -0.057 0.000 0.848 50 L CB 0.556 42.474 42.059 -0.234 0.000 1.226 50 L HN 0.471 nan 8.230 nan 0.000 0.429 51 V N 3.470 123.409 119.914 0.042 0.000 2.581 51 V HA 0.758 4.945 4.120 0.111 0.000 0.303 51 V C -2.544 173.557 176.094 0.011 0.000 1.041 51 V CA -2.530 59.810 62.300 0.066 0.000 0.907 51 V CB 1.459 33.368 31.823 0.143 0.000 0.994 51 V HN 0.502 nan 8.190 nan 0.000 0.442 52 P HA 0.205 nan 4.420 nan 0.000 0.267 52 P C 0.852 178.150 177.300 -0.003 0.000 1.200 52 P CA 0.694 63.796 63.100 0.003 0.000 0.772 52 P CB 0.934 32.644 31.700 0.017 0.000 0.855 53 A N 2.908 125.716 122.820 -0.020 0.000 1.873 53 A HA -0.209 4.177 4.320 0.111 0.000 0.218 53 A C 1.303 178.885 177.584 -0.004 0.000 1.193 53 A CA 1.963 53.984 52.037 -0.027 0.000 0.629 53 A CB -1.310 17.669 19.000 -0.035 0.000 0.826 53 A HN 0.500 nan 8.150 nan 0.000 0.447 54 D N -0.663 119.739 120.400 0.003 0.000 2.344 54 D HA 0.216 4.923 4.640 0.111 0.000 0.242 54 D C 0.000 176.314 176.300 0.023 0.000 1.159 54 D CA -0.100 53.907 54.000 0.011 0.000 0.859 54 D CB -0.391 40.414 40.800 0.009 0.000 0.925 54 D HN 0.321 nan 8.370 nan 0.000 0.510 55 L N 1.438 122.680 121.223 0.032 0.000 2.380 55 L HA 0.203 4.610 4.340 0.111 0.000 0.273 55 L C 0.595 177.499 176.870 0.056 0.000 1.138 55 L CA -0.102 54.774 54.840 0.059 0.000 0.832 55 L CB 0.717 42.833 42.059 0.095 0.000 1.124 55 L HN -0.017 nan 8.230 nan 0.000 0.454 56 T N 1.449 116.043 114.554 0.066 0.000 2.922 56 T HA 0.322 4.739 4.350 0.111 0.000 0.285 56 T C 1.357 176.113 174.700 0.093 0.000 1.005 56 T CA -0.527 61.608 62.100 0.058 0.000 1.061 56 T CB 1.276 70.171 68.868 0.044 0.000 1.007 56 T HN 0.389 nan 8.240 nan 0.000 0.502 57 V N 3.184 123.136 119.914 0.063 0.000 2.282 57 V HA -0.125 4.062 4.120 0.111 0.000 0.249 57 V C 2.927 179.110 176.094 0.149 0.000 1.057 57 V CA 2.595 64.947 62.300 0.086 0.000 1.032 57 V CB -1.555 30.290 31.823 0.037 0.000 0.645 57 V HN 1.137 nan 8.190 nan 0.000 0.447 58 G N -1.058 107.803 108.800 0.102 0.000 2.469 58 G HA2 -0.317 3.710 3.960 0.111 0.000 0.219 58 G HA3 -0.317 3.710 3.960 0.111 0.000 0.219 58 G C 1.480 176.454 174.900 0.123 0.000 1.150 58 G CA 1.092 46.252 45.100 0.100 0.000 0.763 58 G HN 0.602 nan 8.290 nan 0.000 0.561 59 Q N -1.082 118.789 119.800 0.120 0.000 2.172 59 Q HA 0.080 4.487 4.340 0.111 0.000 0.200 59 Q C 2.176 178.276 176.000 0.167 0.000 0.964 59 Q CA 0.651 56.534 55.803 0.134 0.000 0.855 59 Q CB -0.182 28.612 28.738 0.093 0.000 0.918 59 Q HN 0.525 nan 8.270 nan 0.000 0.444 60 F N 0.663 120.624 119.950 0.019 0.000 2.186 60 F HA -0.184 4.352 4.527 0.016 0.000 0.299 60 F C 1.848 177.608 175.800 -0.066 0.000 1.090 60 F CA 0.926 58.899 58.000 -0.044 0.000 1.307 60 F CB 0.112 39.076 39.000 -0.060 0.000 1.019 60 F HN -0.193 nan 8.300 nan 0.000 0.489 61 V N -0.482 119.515 119.914 0.138 0.000 2.427 61 V HA -0.301 3.886 4.120 0.111 0.000 0.248 61 V C 2.031 178.090 176.094 -0.058 0.000 1.051 61 V CA 1.946 64.273 62.300 0.046 0.000 1.048 61 V CB -1.295 30.604 31.823 0.126 0.000 0.666 61 V HN 0.511 nan 8.190 nan 0.000 0.456 62 Y N 0.923 121.166 120.300 -0.095 0.000 2.207 62 Y HA -0.228 4.379 4.550 0.095 0.000 0.287 62 Y C 2.336 178.133 175.900 -0.171 0.000 1.156 62 Y CA 1.688 59.724 58.100 -0.106 0.000 1.182 62 Y CB -0.423 37.996 38.460 -0.067 0.000 0.979 62 Y HN 0.036 nan 8.280 nan 0.000 0.521 63 V N 0.365 120.055 119.914 -0.374 0.000 2.261 63 V HA -0.322 3.865 4.120 0.111 0.000 0.246 63 V C 2.396 178.176 176.094 -0.524 0.000 1.047 63 V CA 1.903 63.910 62.300 -0.488 0.000 1.015 63 V CB -0.689 30.839 31.823 -0.492 0.000 0.642 63 V HN 0.408 nan 8.190 nan 0.000 0.446 64 I N 0.014 120.236 120.570 -0.580 0.000 2.208 64 I HA -0.235 4.002 4.170 0.111 0.000 0.245 64 I C 2.555 178.405 176.117 -0.445 0.000 1.097 64 I CA 1.685 62.649 61.300 -0.560 0.000 1.363 64 I CB -1.402 36.225 38.000 -0.622 0.000 1.051 64 I HN 0.349 nan 8.210 nan 0.000 0.413 65 R N 1.152 121.422 120.500 -0.383 0.000 2.083 65 R HA -0.193 4.214 4.340 0.111 0.000 0.237 65 R C 2.191 178.312 176.300 -0.298 0.000 1.137 65 R CA 1.456 57.375 56.100 -0.302 0.000 0.951 65 R CB 0.068 30.228 30.300 -0.232 0.000 0.851 65 R HN 0.175 nan 8.270 nan 0.000 0.434 66 K N 0.262 120.427 120.400 -0.393 0.000 2.155 66 K HA -0.060 4.327 4.320 0.111 0.000 0.203 66 K C 2.053 178.513 176.600 -0.233 0.000 1.052 66 K CA 0.820 56.913 56.287 -0.323 0.000 0.948 66 K CB -0.219 32.022 32.500 -0.430 0.000 0.728 66 K HN 0.221 nan 8.250 nan 0.000 0.448 67 R N 1.022 121.372 120.500 -0.249 0.000 2.115 67 R HA -0.014 4.393 4.340 0.111 0.000 0.230 67 R C 2.099 178.311 176.300 -0.147 0.000 1.111 67 R CA 1.081 57.073 56.100 -0.179 0.000 0.976 67 R CB -0.163 30.027 30.300 -0.183 0.000 0.870 67 R HN 0.356 nan 8.270 nan 0.000 0.445 68 I N -2.661 117.803 120.570 -0.176 0.000 3.928 68 I HA 0.206 4.442 4.170 0.111 0.000 0.335 68 I C 0.563 176.620 176.117 -0.100 0.000 1.325 68 I CA -0.283 60.942 61.300 -0.125 0.000 1.107 68 I CB 0.091 38.008 38.000 -0.138 0.000 1.014 68 I HN -0.030 nan 8.210 nan 0.000 0.400 69 M N 2.431 121.965 119.600 -0.111 0.000 2.460 69 M HA -0.172 4.375 4.480 0.111 0.000 0.182 69 M C -1.373 174.881 176.300 -0.076 0.000 0.903 69 M CA 0.540 55.787 55.300 -0.087 0.000 0.555 69 M CB -0.345 32.218 32.600 -0.062 0.000 1.106 69 M HN 0.441 nan 8.290 nan 0.000 0.867 70 L N 3.234 124.401 121.223 -0.093 0.000 2.305 70 L HA 0.442 4.849 4.340 0.111 0.000 0.281 70 L C -1.574 175.259 176.870 -0.061 0.000 1.085 70 L CA -1.386 53.407 54.840 -0.078 0.000 0.813 70 L CB 1.067 43.067 42.059 -0.099 0.000 1.157 70 L HN 0.298 nan 8.230 nan 0.000 0.436 71 P HA 0.017 nan 4.420 nan 0.000 0.266 71 P C -1.849 175.430 177.300 -0.035 0.000 1.193 71 P CA -0.808 62.272 63.100 -0.035 0.000 0.770 71 P CB 0.063 31.747 31.700 -0.028 0.000 0.836 72 P HA -0.236 nan 4.420 nan 0.000 0.216 72 P C 1.287 178.578 177.300 -0.016 0.000 1.150 72 P CA 2.055 65.146 63.100 -0.016 0.000 0.837 72 P CB -0.219 31.477 31.700 -0.006 0.000 0.786 73 E N 1.096 121.287 120.200 -0.014 0.000 2.012 73 E HA -0.122 4.295 4.350 0.111 0.000 0.197 73 E C 1.573 178.161 176.600 -0.021 0.000 1.007 73 E CA 1.875 58.269 56.400 -0.010 0.000 0.816 73 E CB -1.731 27.965 29.700 -0.006 0.000 0.762 73 E HN 0.546 nan 8.360 nan 0.000 0.451 74 K N -0.035 120.345 120.400 -0.034 0.000 2.440 74 K HA 0.630 5.016 4.320 0.111 0.000 0.270 74 K C 0.268 176.808 176.600 -0.101 0.000 0.980 74 K CA 0.268 56.519 56.287 -0.059 0.000 0.953 74 K CB 0.202 32.666 32.500 -0.060 0.000 0.925 74 K HN 1.305 nan 8.250 nan 0.000 0.497 75 A N 1.098 123.810 122.820 -0.180 0.000 2.374 75 A HA 0.810 5.197 4.320 0.111 0.000 0.317 75 A C -0.722 176.528 177.584 -0.557 0.000 1.094 75 A CA -0.689 51.162 52.037 -0.309 0.000 0.765 75 A CB 1.125 19.953 19.000 -0.286 0.000 1.268 75 A HN 1.032 nan 8.150 nan 0.000 0.438 76 I N 1.305 121.575 120.570 -0.501 0.000 2.474 76 I HA 0.709 4.946 4.170 0.111 0.000 0.294 76 I C -1.663 174.238 176.117 -0.360 0.000 1.005 76 I CA -0.798 60.249 61.300 -0.422 0.000 1.113 76 I CB 1.057 38.951 38.000 -0.177 0.000 1.289 76 I HN 0.553 nan 8.210 nan 0.000 0.436 77 F N 6.806 126.862 119.950 0.177 0.000 2.556 77 F HA 0.588 5.168 4.527 0.088 0.000 0.327 77 F C -0.072 175.936 175.800 0.347 0.000 1.059 77 F CA -0.911 57.242 58.000 0.255 0.000 0.953 77 F CB 1.383 40.603 39.000 0.365 0.000 1.227 77 F HN 0.114 nan 8.300 nan 0.000 0.478 78 I N 1.998 122.903 120.570 0.558 0.000 2.474 78 I HA 0.384 4.621 4.170 0.111 0.000 0.294 78 I C -1.327 175.071 176.117 0.467 0.000 1.005 78 I CA -0.594 60.988 61.300 0.470 0.000 1.113 78 I CB 1.705 39.888 38.000 0.304 0.000 1.289 78 I HN 0.317 nan 8.210 nan 0.000 0.436 79 F N 5.072 125.082 119.950 0.099 0.000 2.532 79 F HA 0.522 5.087 4.527 0.064 0.000 0.321 79 F C -0.148 175.646 175.800 -0.010 0.000 1.089 79 F CA -0.900 57.120 58.000 0.033 0.000 0.926 79 F CB 2.057 41.080 39.000 0.039 0.000 1.168 79 F HN -0.084 nan 8.300 nan 0.000 0.459 80 V N 2.378 122.293 119.914 0.000 0.000 2.357 80 V HA 0.373 4.560 4.120 0.111 0.000 0.281 80 V C 0.168 176.200 176.094 -0.103 0.000 1.015 80 V CA -0.752 61.497 62.300 -0.085 0.000 0.827 80 V CB 0.707 32.373 31.823 -0.261 0.000 1.018 80 V HN 0.946 nan 8.190 nan 0.000 0.432 81 N N 3.550 122.259 118.700 0.016 0.000 2.669 81 N HA -0.233 4.574 4.740 0.111 0.000 0.266 81 N C 0.627 176.167 175.510 0.049 0.000 1.024 81 N CA 1.070 54.143 53.050 0.037 0.000 0.766 81 N CB -1.757 36.741 38.487 0.019 0.000 0.898 81 N HN 0.939 nan 8.380 nan 0.000 0.548 82 D N -2.772 117.733 120.400 0.175 0.000 2.880 82 D HA -0.136 4.570 4.640 0.111 0.000 0.198 82 D C 0.161 176.452 176.300 -0.016 0.000 1.059 82 D CA 2.164 56.306 54.000 0.237 0.000 1.019 82 D CB -1.451 39.428 40.800 0.131 0.000 1.112 82 D HN 0.953 nan 8.370 nan 0.000 0.424 83 T N 0.743 115.185 114.554 -0.186 0.000 2.829 83 T HA 0.487 4.904 4.350 0.111 0.000 0.282 83 T C 0.107 174.465 174.700 -0.569 0.000 0.990 83 T CA -0.570 61.338 62.100 -0.319 0.000 1.028 83 T CB 1.843 70.578 68.868 -0.222 0.000 0.951 83 T HN -0.014 nan 8.240 nan 0.000 0.460 84 L N 7.449 128.310 121.223 -0.604 0.000 2.302 84 L HA 0.373 4.779 4.340 0.111 0.000 0.285 84 L C -1.804 174.883 176.870 -0.305 0.000 1.090 84 L CA -1.847 52.627 54.840 -0.610 0.000 0.866 84 L CB 0.075 41.797 42.059 -0.561 0.000 1.244 84 L HN 0.405 nan 8.230 nan 0.000 0.435 85 P HA 0.253 nan 4.420 nan 0.000 0.272 85 P C -2.743 174.508 177.300 -0.081 0.000 1.230 85 P CA -1.087 61.934 63.100 -0.131 0.000 0.788 85 P CB -0.178 31.457 31.700 -0.109 0.000 0.949 86 P HA 0.036 nan 4.420 nan 0.000 0.279 86 P C 1.183 178.482 177.300 -0.002 0.000 1.239 86 P CA -0.090 62.995 63.100 -0.025 0.000 0.789 86 P CB 0.387 32.075 31.700 -0.020 0.000 0.933 87 T N -0.200 114.363 114.554 0.016 0.000 2.848 87 T HA -0.224 4.193 4.350 0.111 0.000 0.269 87 T C 1.455 176.172 174.700 0.028 0.000 1.081 87 T CA 1.443 63.564 62.100 0.035 0.000 1.125 87 T CB -0.704 68.190 68.868 0.044 0.000 0.848 87 T HN 0.421 nan 8.240 nan 0.000 0.503 88 A N 0.776 123.606 122.820 0.016 0.000 2.275 88 A HA 0.741 5.128 4.320 0.111 0.000 0.212 88 A C 1.409 179.001 177.584 0.013 0.000 1.201 88 A CA 0.198 52.243 52.037 0.014 0.000 0.843 88 A CB -0.591 18.414 19.000 0.008 0.000 0.873 88 A HN 0.837 nan 8.150 nan 0.000 0.492 89 A N 0.343 123.169 122.820 0.010 0.000 2.511 89 A HA 0.494 4.880 4.320 0.111 0.000 0.242 89 A C 0.089 177.680 177.584 0.012 0.000 1.069 89 A CA -0.053 51.989 52.037 0.009 0.000 0.763 89 A CB -0.219 18.782 19.000 0.001 0.000 1.001 89 A HN 0.465 nan 8.150 nan 0.000 0.498 90 L N 3.633 124.866 121.223 0.016 0.000 2.326 90 L HA 0.149 4.556 4.340 0.111 0.000 0.278 90 L C 1.290 178.170 176.870 0.016 0.000 1.092 90 L CA -0.921 53.928 54.840 0.016 0.000 0.810 90 L CB 0.757 42.826 42.059 0.017 0.000 1.153 90 L HN 0.723 nan 8.230 nan 0.000 0.439 91 M N 0.838 120.439 119.600 0.003 0.000 2.144 91 M HA -0.210 4.337 4.480 0.111 0.000 0.260 91 M C 2.299 178.626 176.300 0.045 0.000 1.067 91 M CA 1.511 56.807 55.300 -0.008 0.000 1.095 91 M CB -1.262 31.318 32.600 -0.034 0.000 1.365 91 M HN 0.892 nan 8.290 nan 0.000 0.406 92 S N 0.446 116.164 115.700 0.030 0.000 2.363 92 S HA -0.150 4.387 4.470 0.111 0.000 0.218 92 S C 2.055 176.711 174.600 0.093 0.000 1.035 92 S CA 2.093 60.316 58.200 0.038 0.000 1.043 92 S CB -0.371 62.833 63.200 0.006 0.000 0.986 92 S HN 0.520 nan 8.310 nan 0.000 0.423 93 A N 1.138 123.997 122.820 0.065 0.000 1.986 93 A HA -0.076 4.311 4.320 0.111 0.000 0.220 93 A C 2.131 179.775 177.584 0.099 0.000 1.171 93 A CA 1.795 53.873 52.037 0.069 0.000 0.640 93 A CB -0.873 18.154 19.000 0.046 0.000 0.811 93 A HN 0.691 nan 8.150 nan 0.000 0.451 94 I N -2.463 118.176 120.570 0.116 0.000 2.439 94 I HA -0.177 4.059 4.170 0.111 0.000 0.251 94 I C 2.386 178.610 176.117 0.178 0.000 1.139 94 I CA 1.246 62.646 61.300 0.166 0.000 1.438 94 I CB -0.399 37.653 38.000 0.086 0.000 1.085 94 I HN 0.521 nan 8.210 nan 0.000 0.427 95 Y N 2.165 122.486 120.300 0.034 0.000 2.114 95 Y HA -0.295 4.319 4.550 0.106 0.000 0.284 95 Y C 2.646 178.556 175.900 0.017 0.000 1.143 95 Y CA 1.733 59.848 58.100 0.025 0.000 1.135 95 Y CB -0.352 38.108 38.460 -0.000 0.000 0.980 95 Y HN 0.127 nan 8.280 nan 0.000 0.499 96 Q N 0.149 120.094 119.800 0.241 0.000 2.014 96 Q HA -0.259 4.147 4.340 0.111 0.000 0.207 96 Q C 2.189 178.149 176.000 -0.067 0.000 0.993 96 Q CA 2.254 58.121 55.803 0.107 0.000 0.850 96 Q CB -0.351 28.447 28.738 0.099 0.000 0.916 96 Q HN 0.587 nan 8.270 nan 0.000 0.417 97 E N -0.772 119.362 120.200 -0.111 0.000 2.268 97 E HA -0.141 4.276 4.350 0.111 0.000 0.195 97 E C 0.937 177.117 176.600 -0.700 0.000 0.995 97 E CA 0.714 56.892 56.400 -0.371 0.000 0.836 97 E CB 0.225 29.692 29.700 -0.388 0.000 0.763 97 E HN 0.445 nan 8.360 nan 0.000 0.491 98 H N -0.691 118.343 119.070 -0.060 0.000 3.540 98 H HA 0.088 4.715 4.556 0.118 0.000 0.259 98 H C -0.060 175.208 175.328 -0.099 0.000 1.197 98 H CA -0.130 55.883 56.048 -0.058 0.000 1.136 98 H CB 0.379 30.126 29.762 -0.025 0.000 1.605 98 H HN 0.064 nan 8.280 nan 0.000 0.657 99 K N 1.873 122.159 120.400 -0.189 0.000 2.455 99 K HA 0.018 4.405 4.320 0.111 0.000 0.269 99 K C -0.246 176.314 176.600 -0.067 0.000 0.972 99 K CA 0.029 56.138 56.287 -0.297 0.000 0.938 99 K CB 1.210 33.188 32.500 -0.871 0.000 0.931 99 K HN -0.042 nan 8.250 nan 0.000 0.507 100 D N 0.213 120.653 120.400 0.067 0.000 2.383 100 D HA 0.065 4.772 4.640 0.111 0.000 0.248 100 D C 0.560 176.943 176.300 0.139 0.000 1.170 100 D CA -0.517 53.600 54.000 0.195 0.000 0.977 100 D CB 1.167 42.249 40.800 0.470 0.000 1.120 100 D HN 0.544 nan 8.370 nan 0.000 0.481 101 K N 0.088 120.613 120.400 0.208 0.000 2.288 101 K HA -0.059 4.328 4.320 0.111 0.000 0.201 101 K C 0.846 177.620 176.600 0.290 0.000 1.048 101 K CA 0.920 57.357 56.287 0.249 0.000 0.956 101 K CB 0.042 32.721 32.500 0.298 0.000 0.746 101 K HN 0.487 nan 8.250 nan 0.000 0.461 102 D N -1.234 119.291 120.400 0.208 0.000 2.338 102 D HA 0.011 4.717 4.640 0.111 0.000 0.239 102 D C 0.963 177.135 176.300 -0.212 0.000 1.095 102 D CA 0.807 54.660 54.000 -0.245 0.000 0.888 102 D CB -0.127 40.573 40.800 -0.167 0.000 0.899 102 D HN 0.247 nan 8.370 nan 0.000 0.525 103 G N -0.613 108.119 108.800 -0.113 0.000 2.179 103 G HA2 -0.286 3.741 3.960 0.111 0.000 0.260 103 G HA3 -0.286 3.741 3.960 0.111 0.000 0.260 103 G C 0.069 174.784 174.900 -0.308 0.000 0.977 103 G CA 0.379 45.340 45.100 -0.231 0.000 0.641 103 G HN 0.393 nan 8.290 nan 0.000 0.533 104 F N -1.035 118.916 119.950 0.002 0.000 2.461 104 F HA 0.785 5.378 4.527 0.111 0.000 0.332 104 F C 0.359 176.055 175.800 -0.173 0.000 1.073 104 F CA -1.239 56.688 58.000 -0.121 0.000 1.017 104 F CB 1.305 40.077 39.000 -0.380 0.000 1.301 104 F HN 0.045 nan 8.300 nan 0.000 0.492 105 L N 1.886 123.112 121.223 0.006 0.000 2.318 105 L HA 0.443 4.850 4.340 0.111 0.000 0.277 105 L C -1.605 175.173 176.870 -0.154 0.000 1.008 105 L CA -0.711 54.111 54.840 -0.030 0.000 0.846 105 L CB -0.137 41.943 42.059 0.035 0.000 1.220 105 L HN 0.328 nan 8.230 nan 0.000 0.423 106 Y N 4.032 124.368 120.300 0.059 0.000 2.319 106 Y HA 0.609 5.224 4.550 0.108 0.000 0.328 106 Y C 0.259 176.174 175.900 0.025 0.000 1.133 106 Y CA -0.130 57.994 58.100 0.039 0.000 1.265 106 Y CB 1.357 39.854 38.460 0.062 0.000 1.218 106 Y HN 0.365 nan 8.280 nan 0.000 0.508 107 V N 2.139 122.137 119.914 0.139 0.000 3.049 107 V HA 0.571 4.758 4.120 0.111 0.000 0.309 107 V C -0.526 175.672 176.094 0.173 0.000 1.148 107 V CA -0.931 61.444 62.300 0.125 0.000 0.990 107 V CB 2.629 34.468 31.823 0.026 0.000 1.039 107 V HN 0.779 nan 8.190 nan 0.000 0.430 108 T N 2.538 117.208 114.554 0.194 0.000 2.893 108 T HA 0.698 5.114 4.350 0.111 0.000 0.291 108 T C -1.297 173.522 174.700 0.197 0.000 1.028 108 T CA -0.437 61.733 62.100 0.117 0.000 0.995 108 T CB 1.518 70.395 68.868 0.015 0.000 1.051 108 T HN 0.690 nan 8.240 nan 0.000 0.470 109 Y N 0.065 120.415 120.300 0.082 0.000 2.468 109 Y HA 0.879 5.499 4.550 0.116 0.000 0.342 109 Y C 0.029 175.927 175.900 -0.003 0.000 1.021 109 Y CA -1.034 57.116 58.100 0.083 0.000 1.079 109 Y CB 1.612 40.113 38.460 0.069 0.000 1.226 109 Y HN 0.754 nan 8.280 nan 0.000 0.460 110 S N 1.032 116.825 115.700 0.154 0.000 2.724 110 S HA 0.731 5.268 4.470 0.111 0.000 0.278 110 S C -0.324 174.315 174.600 0.065 0.000 1.190 110 S CA -0.291 57.927 58.200 0.030 0.000 0.860 110 S CB 1.048 64.165 63.200 -0.139 0.000 1.206 110 S HN 1.571 nan 8.310 nan 0.000 0.507 111 G N -0.938 107.888 108.800 0.042 0.000 4.213 111 G HA2 0.617 4.644 3.960 0.111 0.000 0.274 111 G HA3 0.617 4.644 3.960 0.111 0.000 0.274 111 G C -0.027 174.970 174.900 0.162 0.000 1.033 111 G CA 1.127 46.192 45.100 -0.059 0.000 0.822 111 G HN 1.317 nan 8.290 nan 0.000 0.432 112 E N 0.000 120.356 120.200 0.259 0.000 2.725 112 E HA 0.000 4.417 4.350 0.111 0.000 0.291 112 E CA 0.000 56.539 56.400 0.232 0.000 0.976 112 E CB 0.000 29.773 29.700 0.121 0.000 0.812 112 E HN 0.000 nan 8.360 nan 0.000 0.440