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 1b4f_1_F DATA FIRST_RESID 5 DATA SEQUENCE RPDYTSFNTV DEWLEAIKMG QYKESFANAG FTSFDVVSQM MMEDILRVGV DATA SEQUENCE TLAGHQKKIL NSIQVMRAQM NQIQSVE 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 5 R HA 0.000 nan 4.340 nan 0.000 0.000 5 R C 0.000 176.309 176.300 0.014 0.000 0.000 5 R CA 0.000 56.103 56.100 0.005 0.000 0.000 5 R CB 0.000 30.298 30.300 -0.004 0.000 0.000 6 P HA 0.194 nan 4.420 nan 0.000 0.269 6 P C -0.808 176.524 177.300 0.053 0.000 1.217 6 P CA -0.121 62.999 63.100 0.034 0.000 0.783 6 P CB 0.252 31.977 31.700 0.042 0.000 0.898 7 D N 0.087 120.519 120.400 0.052 0.000 2.382 7 D HA 0.071 4.711 4.640 -0.000 0.000 0.245 7 D C -1.361 175.018 176.300 0.132 0.000 1.120 7 D CA 0.025 54.064 54.000 0.065 0.000 0.890 7 D CB 0.167 40.981 40.800 0.023 0.000 1.201 7 D HN 0.206 nan 8.370 nan 0.000 0.433 8 Y N 2.080 122.364 120.300 -0.027 0.000 2.328 8 Y HA 0.353 4.902 4.550 -0.000 0.000 0.333 8 Y C 0.435 176.297 175.900 -0.063 0.000 0.958 8 Y CA -0.348 57.733 58.100 -0.033 0.000 1.167 8 Y CB 2.028 40.479 38.460 -0.015 0.000 1.151 8 Y HN 0.407 nan 8.280 nan 0.000 0.470 9 T N 2.376 116.726 114.554 -0.340 0.000 3.016 9 T HA 0.242 4.592 4.350 -0.000 0.000 0.271 9 T C -0.731 173.708 174.700 -0.434 0.000 0.968 9 T CA 0.733 62.644 62.100 -0.315 0.000 0.891 9 T CB -0.050 68.702 68.868 -0.194 0.000 1.149 9 T HN 0.645 nan 8.240 nan 0.000 0.524 10 S N -0.976 114.335 115.700 -0.647 0.000 2.627 10 S HA 0.477 4.947 4.470 -0.000 0.000 0.268 10 S C -0.290 173.942 174.600 -0.614 0.000 1.130 10 S CA -0.738 57.121 58.200 -0.568 0.000 0.819 10 S CB 0.104 63.185 63.200 -0.199 0.000 1.100 10 S HN -0.116 nan 8.310 nan 0.000 0.465 11 F N 1.517 121.403 119.950 -0.106 0.000 2.234 11 F HA 0.307 4.834 4.527 0.000 0.000 0.296 11 F C 1.283 177.123 175.800 0.067 0.000 1.089 11 F CA 0.400 58.393 58.000 -0.012 0.000 1.343 11 F CB -0.335 38.689 39.000 0.041 0.000 1.040 11 F HN 0.466 nan 8.300 nan 0.000 0.498 12 N N -0.802 118.070 118.700 0.286 0.000 2.384 12 N HA 0.189 4.929 4.740 -0.000 0.000 0.301 12 N C -0.274 175.404 175.510 0.280 0.000 1.133 12 N CA -0.143 53.089 53.050 0.304 0.000 0.853 12 N CB 1.579 40.267 38.487 0.335 0.000 1.241 12 N HN -0.167 nan 8.380 nan 0.000 0.502 13 T N -0.211 114.470 114.554 0.210 0.000 2.928 13 T HA 0.251 4.601 4.350 -0.000 0.000 0.284 13 T C 1.595 176.344 174.700 0.081 0.000 1.008 13 T CA -0.600 61.539 62.100 0.065 0.000 1.057 13 T CB 0.833 69.742 68.868 0.069 0.000 1.018 13 T HN 0.119 nan 8.240 nan 0.000 0.493 14 V N 3.249 123.061 119.914 -0.170 0.000 2.392 14 V HA -0.122 3.998 4.120 -0.000 0.000 0.249 14 V C 2.181 178.410 176.094 0.225 0.000 1.059 14 V CA 1.949 64.248 62.300 -0.002 0.000 1.051 14 V CB -0.573 31.220 31.823 -0.051 0.000 0.658 14 V HN 0.815 nan 8.190 nan 0.000 0.455 15 D N -0.100 120.366 120.400 0.111 0.000 2.123 15 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 15 D C 2.270 178.623 176.300 0.089 0.000 0.992 15 D CA 1.374 55.421 54.000 0.077 0.000 0.833 15 D CB -0.174 40.658 40.800 0.053 0.000 0.954 15 D HN 0.547 nan 8.370 nan 0.000 0.455 16 E N -0.664 119.622 120.200 0.145 0.000 2.077 16 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 16 E C 1.922 178.628 176.600 0.176 0.000 0.989 16 E CA 0.634 57.117 56.400 0.140 0.000 0.800 16 E CB -0.167 29.631 29.700 0.165 0.000 0.746 16 E HN 0.408 nan 8.360 nan 0.000 0.452 17 W N 1.711 123.081 121.300 0.116 0.000 2.355 17 W HA -0.192 4.468 4.660 -0.000 0.000 0.309 17 W C 1.667 178.190 176.519 0.007 0.000 1.206 17 W CA 1.297 58.703 57.345 0.103 0.000 1.284 17 W CB -0.450 29.174 29.460 0.273 0.000 1.145 17 W HN -0.059 nan 8.180 nan 0.000 0.502 18 L N 0.757 121.798 121.223 -0.303 0.000 2.042 18 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 18 L C 2.759 179.394 176.870 -0.391 0.000 1.076 18 L CA 1.725 56.192 54.840 -0.622 0.000 0.749 18 L CB -0.942 40.840 42.059 -0.460 0.000 0.893 18 L HN -0.011 nan 8.230 nan 0.000 0.432 19 E N 0.075 120.153 120.200 -0.203 0.000 2.077 19 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 19 E C 2.307 178.819 176.600 -0.148 0.000 0.989 19 E CA 1.412 57.726 56.400 -0.144 0.000 0.800 19 E CB -0.234 29.424 29.700 -0.069 0.000 0.746 19 E HN 0.492 nan 8.360 nan 0.000 0.452 20 A N 1.623 124.362 122.820 -0.135 0.000 1.972 20 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 20 A C 2.153 179.639 177.584 -0.163 0.000 1.169 20 A CA 1.240 53.213 52.037 -0.107 0.000 0.635 20 A CB -0.687 18.292 19.000 -0.036 0.000 0.810 20 A HN 0.378 nan 8.150 nan 0.000 0.446 21 I N -5.470 114.920 120.570 -0.299 0.000 3.806 21 I HA 0.339 4.509 4.170 -0.000 0.000 0.321 21 I C 0.231 176.197 176.117 -0.252 0.000 1.315 21 I CA -0.066 61.063 61.300 -0.283 0.000 1.148 21 I CB 0.137 37.894 38.000 -0.405 0.000 1.028 21 I HN -0.016 nan 8.210 nan 0.000 0.415 22 K N 0.547 120.814 120.400 -0.221 0.000 3.281 22 K HA -0.127 4.193 4.320 -0.000 0.000 0.295 22 K C 0.348 176.812 176.600 -0.226 0.000 1.233 22 K CA 1.034 57.209 56.287 -0.187 0.000 0.866 22 K CB -1.552 30.862 32.500 -0.143 0.000 1.265 22 K HN 0.467 nan 8.250 nan 0.000 0.482 23 M N -1.312 118.126 119.600 -0.270 0.000 2.576 23 M HA 0.235 4.715 4.480 -0.000 0.000 0.322 23 M C 1.695 177.870 176.300 -0.208 0.000 1.184 23 M CA 0.662 55.828 55.300 -0.225 0.000 0.967 23 M CB 0.293 32.751 32.600 -0.237 0.000 1.372 23 M HN 0.241 nan 8.290 nan 0.000 0.509 24 G N 1.499 110.170 108.800 -0.215 0.000 2.499 24 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.221 24 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.221 24 G C 1.297 176.092 174.900 -0.175 0.000 1.109 24 G CA 0.824 45.820 45.100 -0.173 0.000 0.749 24 G HN 0.715 nan 8.290 nan 0.000 0.568 25 Q N -0.913 118.725 119.800 -0.270 0.000 2.437 25 Q HA -0.044 4.296 4.340 -0.000 0.000 0.210 25 Q C 1.201 176.974 176.000 -0.378 0.000 0.972 25 Q CA 0.785 56.386 55.803 -0.336 0.000 0.903 25 Q CB -0.290 28.177 28.738 -0.451 0.000 0.967 25 Q HN 0.557 nan 8.270 nan 0.000 0.486 26 Y N 0.883 121.170 120.300 -0.021 0.000 2.468 26 Y HA 0.273 4.823 4.550 -0.000 0.000 0.268 26 Y C 1.509 177.482 175.900 0.121 0.000 1.177 26 Y CA -0.410 57.745 58.100 0.092 0.000 1.265 26 Y CB 0.390 38.959 38.460 0.182 0.000 1.103 26 Y HN 0.027 nan 8.280 nan 0.000 0.522 27 K N 0.643 121.096 120.400 0.087 0.000 2.074 27 K HA -0.280 4.040 4.320 -0.000 0.000 0.209 27 K C 1.933 178.642 176.600 0.182 0.000 1.048 27 K CA 2.027 58.366 56.287 0.087 0.000 0.926 27 K CB -0.019 32.495 32.500 0.023 0.000 0.713 27 K HN 0.422 nan 8.250 nan 0.000 0.444 28 E N 0.374 120.666 120.200 0.153 0.000 2.107 28 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 28 E C 1.780 178.501 176.600 0.201 0.000 0.982 28 E CA 0.922 57.410 56.400 0.147 0.000 0.809 28 E CB 0.195 29.951 29.700 0.093 0.000 0.756 28 E HN 0.120 nan 8.360 nan 0.000 0.459 29 S N 0.177 116.036 115.700 0.265 0.000 2.382 29 S HA -0.127 4.343 4.470 -0.000 0.000 0.228 29 S C 1.502 176.274 174.600 0.287 0.000 1.027 29 S CA 0.954 59.312 58.200 0.264 0.000 0.991 29 S CB -0.323 63.071 63.200 0.325 0.000 0.823 29 S HN 0.266 nan 8.310 nan 0.000 0.469 30 F N 1.883 121.945 119.950 0.188 0.000 2.102 30 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 30 F C 2.572 178.497 175.800 0.209 0.000 1.105 30 F CA 0.751 58.892 58.000 0.235 0.000 1.239 30 F CB -0.983 38.159 39.000 0.236 0.000 0.991 30 F HN 0.174 nan 8.300 nan 0.000 0.474 31 A N 0.027 123.038 122.820 0.319 0.000 1.898 31 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 31 A C 1.970 179.620 177.584 0.110 0.000 1.181 31 A CA 1.945 54.089 52.037 0.177 0.000 0.620 31 A CB -1.161 17.917 19.000 0.131 0.000 0.819 31 A HN 0.513 nan 8.150 nan 0.000 0.442 32 N N -0.057 118.711 118.700 0.113 0.000 2.364 32 N HA -0.050 4.690 4.740 -0.000 0.000 0.183 32 N C 1.445 176.979 175.510 0.040 0.000 1.022 32 N CA 0.749 53.839 53.050 0.067 0.000 0.883 32 N CB -0.148 38.382 38.487 0.073 0.000 0.965 32 N HN 0.516 nan 8.380 nan 0.000 0.438 33 A N 0.058 122.917 122.820 0.064 0.000 2.275 33 A HA 0.400 4.720 4.320 -0.000 0.000 0.212 33 A C 1.573 179.043 177.584 -0.189 0.000 1.201 33 A CA 0.579 52.623 52.037 0.012 0.000 0.843 33 A CB -0.022 19.077 19.000 0.164 0.000 0.873 33 A HN 0.298 nan 8.150 nan 0.000 0.492 34 G N -1.582 107.137 108.800 -0.135 0.000 2.176 34 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.253 34 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.253 34 G C -0.012 174.691 174.900 -0.329 0.000 0.979 34 G CA 0.139 45.093 45.100 -0.243 0.000 0.641 34 G HN 0.373 nan 8.290 nan 0.000 0.530 35 F N 2.551 122.505 119.950 0.006 0.000 2.619 35 F HA 0.445 4.972 4.527 -0.000 0.000 0.350 35 F C 1.778 177.630 175.800 0.088 0.000 1.259 35 F CA 0.777 58.800 58.000 0.038 0.000 1.204 35 F CB 0.669 39.683 39.000 0.023 0.000 1.556 35 F HN 0.155 nan 8.300 nan 0.000 0.650 36 T N -3.236 111.362 114.554 0.074 0.000 3.040 36 T HA 0.213 4.563 4.350 -0.000 0.000 0.266 36 T C 0.458 175.074 174.700 -0.139 0.000 1.005 36 T CA 0.180 62.280 62.100 -0.000 0.000 0.906 36 T CB -0.062 68.791 68.868 -0.026 0.000 1.082 36 T HN 0.294 nan 8.240 nan 0.000 0.531 37 S N -0.313 115.292 115.700 -0.158 0.000 2.570 37 S HA 0.665 5.135 4.470 -0.000 0.000 0.286 37 S C 0.001 174.413 174.600 -0.314 0.000 1.099 37 S CA -0.818 57.205 58.200 -0.295 0.000 0.913 37 S CB 0.942 64.038 63.200 -0.174 0.000 1.085 37 S HN -0.074 nan 8.310 nan 0.000 0.480 38 F N 1.588 121.472 119.950 -0.109 0.000 2.365 38 F HA 0.036 4.563 4.527 -0.000 0.000 0.300 38 F C 2.244 177.971 175.800 -0.121 0.000 1.090 38 F CA 1.171 59.067 58.000 -0.172 0.000 1.408 38 F CB -0.732 38.140 39.000 -0.214 0.000 1.060 38 F HN 0.857 nan 8.300 nan 0.000 0.534 39 D N 0.527 120.958 120.400 0.051 0.000 2.178 39 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 39 D C 1.752 178.073 176.300 0.036 0.000 0.980 39 D CA 1.709 55.725 54.000 0.026 0.000 0.842 39 D CB -0.217 40.579 40.800 -0.007 0.000 0.948 39 D HN 0.199 nan 8.370 nan 0.000 0.472 40 V N -2.275 117.670 119.914 0.053 0.000 2.949 40 V HA 0.120 4.240 4.120 -0.000 0.000 0.245 40 V C 2.401 178.618 176.094 0.204 0.000 1.086 40 V CA 0.334 62.712 62.300 0.131 0.000 1.097 40 V CB -0.228 31.669 31.823 0.122 0.000 0.762 40 V HN 0.125 nan 8.190 nan 0.000 0.470 41 V N 2.534 122.537 119.914 0.150 0.000 2.407 41 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 41 V C 3.015 179.107 176.094 -0.002 0.000 1.055 41 V CA 2.466 64.812 62.300 0.076 0.000 1.049 41 V CB -0.525 31.265 31.823 -0.055 0.000 0.662 41 V HN 0.816 nan 8.190 nan 0.000 0.455 42 S N -0.331 115.369 115.700 -0.001 0.000 2.507 42 S HA -0.207 4.263 4.470 -0.000 0.000 0.235 42 S C 1.646 176.247 174.600 0.002 0.000 0.988 42 S CA 1.182 59.368 58.200 -0.024 0.000 0.944 42 S CB -0.321 62.864 63.200 -0.025 0.000 0.762 42 S HN 0.754 nan 8.310 nan 0.000 0.526 43 Q N 0.054 119.870 119.800 0.027 0.000 2.384 43 Q HA 0.334 4.674 4.340 -0.000 0.000 0.207 43 Q C 0.027 176.039 176.000 0.020 0.000 0.904 43 Q CA -0.140 55.681 55.803 0.031 0.000 0.933 43 Q CB -0.036 28.735 28.738 0.054 0.000 1.077 43 Q HN 0.602 nan 8.270 nan 0.000 0.522 44 M N 1.162 120.754 119.600 -0.013 0.000 2.251 44 M HA 0.031 4.511 4.480 -0.000 0.000 0.343 44 M C 0.033 176.297 176.300 -0.061 0.000 1.245 44 M CA 0.746 55.988 55.300 -0.097 0.000 1.061 44 M CB 0.360 32.792 32.600 -0.279 0.000 1.723 44 M HN 0.060 nan 8.290 nan 0.000 0.449 45 M N 1.731 121.293 119.600 -0.064 0.000 2.849 45 M HA 0.291 4.771 4.480 -0.000 0.000 0.299 45 M C 0.845 177.109 176.300 -0.060 0.000 1.223 45 M CA -0.654 54.623 55.300 -0.040 0.000 0.856 45 M CB 0.938 33.526 32.600 -0.020 0.000 1.680 45 M HN 0.838 nan 8.290 nan 0.000 0.506 46 M N 1.373 120.950 119.600 -0.039 0.000 2.202 46 M HA -0.160 4.320 4.480 -0.000 0.000 0.262 46 M C 1.468 177.734 176.300 -0.057 0.000 1.063 46 M CA 2.024 57.298 55.300 -0.044 0.000 1.097 46 M CB -0.341 32.243 32.600 -0.026 0.000 1.382 46 M HN 0.523 nan 8.290 nan 0.000 0.413 47 E N 0.522 120.695 120.200 -0.045 0.000 2.153 47 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 47 E C 1.716 178.282 176.600 -0.057 0.000 0.988 47 E CA 1.420 57.797 56.400 -0.038 0.000 0.811 47 E CB -0.494 29.196 29.700 -0.017 0.000 0.746 47 E HN 0.657 nan 8.360 nan 0.000 0.466 48 D N 0.133 120.476 120.400 -0.094 0.000 2.194 48 D HA -0.031 4.609 4.640 -0.000 0.000 0.204 48 D C 2.126 178.257 176.300 -0.282 0.000 0.964 48 D CA 0.363 54.265 54.000 -0.163 0.000 0.846 48 D CB 0.073 40.716 40.800 -0.263 0.000 0.962 48 D HN 0.214 nan 8.370 nan 0.000 0.490 49 I N 0.922 121.342 120.570 -0.249 0.000 2.315 49 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 49 I C 2.401 178.410 176.117 -0.180 0.000 1.117 49 I CA 0.618 61.768 61.300 -0.249 0.000 1.404 49 I CB -0.003 37.910 38.000 -0.146 0.000 1.071 49 I HN -0.061 nan 8.210 nan 0.000 0.419 50 L N 0.026 121.180 121.223 -0.116 0.000 2.056 50 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 50 L C 2.733 179.567 176.870 -0.059 0.000 1.078 50 L CA 1.148 55.945 54.840 -0.072 0.000 0.749 50 L CB -0.546 41.486 42.059 -0.045 0.000 0.901 50 L HN 0.177 nan 8.230 nan 0.000 0.433 51 R N -0.008 120.458 120.500 -0.057 0.000 2.091 51 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 51 R C 2.154 178.440 176.300 -0.024 0.000 1.136 51 R CA 1.474 57.561 56.100 -0.020 0.000 0.959 51 R CB -0.201 30.108 30.300 0.016 0.000 0.856 51 R HN 0.145 nan 8.270 nan 0.000 0.437 52 V N -0.323 119.536 119.914 -0.092 0.000 2.759 52 V HA -0.045 4.075 4.120 -0.000 0.000 0.256 52 V C 1.401 177.480 176.094 -0.025 0.000 1.080 52 V CA 1.686 63.923 62.300 -0.105 0.000 1.101 52 V CB 0.072 31.672 31.823 -0.371 0.000 0.698 52 V HN 0.805 nan 8.190 nan 0.000 0.477 53 G N -0.682 108.098 108.800 -0.033 0.000 2.148 53 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.203 53 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.203 53 G C 0.063 174.966 174.900 0.005 0.000 0.993 53 G CA -0.069 45.045 45.100 0.025 0.000 0.661 53 G HN 0.366 nan 8.290 nan 0.000 0.518 54 V N 1.996 121.826 119.914 -0.140 0.000 2.405 54 V HA 0.510 4.630 4.120 -0.000 0.000 0.264 54 V C 1.542 177.581 176.094 -0.092 0.000 1.048 54 V CA 1.208 63.344 62.300 -0.273 0.000 0.966 54 V CB 0.956 32.502 31.823 -0.461 0.000 1.015 54 V HN 0.698 nan 8.190 nan 0.000 0.477 55 T N 3.445 117.995 114.554 -0.005 0.000 2.971 55 T HA 0.281 4.631 4.350 -0.000 0.000 0.252 55 T C 0.451 175.139 174.700 -0.020 0.000 1.022 55 T CA -0.015 62.083 62.100 -0.004 0.000 0.980 55 T CB 0.027 68.907 68.868 0.019 0.000 1.044 55 T HN 0.302 nan 8.240 nan 0.000 0.501 56 L N 2.198 123.399 121.223 -0.037 0.000 2.360 56 L HA 0.527 4.867 4.340 -0.000 0.000 0.276 56 L C 1.935 178.754 176.870 -0.085 0.000 1.121 56 L CA -0.415 54.349 54.840 -0.126 0.000 0.845 56 L CB 0.877 42.710 42.059 -0.376 0.000 1.143 56 L HN 0.275 nan 8.230 nan 0.000 0.452 57 A N 3.594 126.378 122.820 -0.061 0.000 1.948 57 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 57 A C 2.109 179.694 177.584 0.002 0.000 1.177 57 A CA 1.997 54.020 52.037 -0.024 0.000 0.636 57 A CB -0.853 18.135 19.000 -0.020 0.000 0.815 57 A HN 0.955 nan 8.150 nan 0.000 0.449 58 G N -1.725 107.069 108.800 -0.010 0.000 2.422 58 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.218 58 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.218 58 G C 1.400 176.417 174.900 0.195 0.000 1.140 58 G CA 1.009 46.151 45.100 0.070 0.000 0.775 58 G HN 0.804 nan 8.290 nan 0.000 0.545 59 H N -0.204 118.885 119.070 0.031 0.000 2.403 59 H HA 0.018 4.574 4.556 -0.000 0.000 0.298 59 H C 2.852 178.166 175.328 -0.024 0.000 1.059 59 H CA 0.870 56.938 56.048 0.035 0.000 1.363 59 H CB 0.259 30.089 29.762 0.113 0.000 1.410 59 H HN 0.374 nan 8.280 nan 0.000 0.528 60 Q N 1.007 120.857 119.800 0.085 0.000 2.084 60 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 60 Q C 2.253 178.273 176.000 0.034 0.000 0.978 60 Q CA 1.253 57.067 55.803 0.017 0.000 0.844 60 Q CB 0.058 28.792 28.738 -0.007 0.000 0.898 60 Q HN 0.335 nan 8.270 nan 0.000 0.426 61 K N 1.132 121.558 120.400 0.044 0.000 2.057 61 K HA -0.220 4.100 4.320 -0.000 0.000 0.206 61 K C 2.035 178.662 176.600 0.045 0.000 1.050 61 K CA 1.386 57.697 56.287 0.039 0.000 0.935 61 K CB 0.057 32.578 32.500 0.036 0.000 0.715 61 K HN -0.118 nan 8.250 nan 0.000 0.439 62 K N 1.067 121.497 120.400 0.050 0.000 2.057 62 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 62 K C 1.841 178.458 176.600 0.028 0.000 1.049 62 K CA 1.432 57.736 56.287 0.028 0.000 0.931 62 K CB -0.127 32.379 32.500 0.010 0.000 0.714 62 K HN 0.213 nan 8.250 nan 0.000 0.440 63 I N 0.201 120.793 120.570 0.038 0.000 2.286 63 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 63 I C 2.005 178.217 176.117 0.158 0.000 1.104 63 I CA 0.902 62.259 61.300 0.095 0.000 1.397 63 I CB -0.126 37.934 38.000 0.101 0.000 1.072 63 I HN 0.135 nan 8.210 nan 0.000 0.417 64 L N 0.434 121.715 121.223 0.096 0.000 2.093 64 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 64 L C 2.222 179.142 176.870 0.082 0.000 1.085 64 L CA 1.134 56.023 54.840 0.081 0.000 0.755 64 L CB -0.684 41.401 42.059 0.043 0.000 0.904 64 L HN 0.310 nan 8.230 nan 0.000 0.435 65 N N -0.734 118.009 118.700 0.071 0.000 2.166 65 N HA -0.175 4.564 4.740 -0.000 0.000 0.186 65 N C 2.066 177.630 175.510 0.090 0.000 1.019 65 N CA 1.471 54.558 53.050 0.063 0.000 0.856 65 N CB -0.287 38.228 38.487 0.046 0.000 0.993 65 N HN 0.134 nan 8.380 nan 0.000 0.426 66 S N 0.388 116.171 115.700 0.137 0.000 2.383 66 S HA 0.060 4.530 4.470 -0.000 0.000 0.227 66 S C 1.969 176.710 174.600 0.235 0.000 1.026 66 S CA 0.465 58.798 58.200 0.222 0.000 0.981 66 S CB -0.167 63.220 63.200 0.312 0.000 0.818 66 S HN 0.196 nan 8.310 nan 0.000 0.472 67 I N 1.340 122.041 120.570 0.219 0.000 2.226 67 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 67 I C 2.762 178.910 176.117 0.051 0.000 1.100 67 I CA 1.592 62.959 61.300 0.111 0.000 1.374 67 I CB -0.368 37.693 38.000 0.102 0.000 1.057 67 I HN 0.450 nan 8.210 nan 0.000 0.413 68 Q N 0.566 120.399 119.800 0.055 0.000 2.096 68 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 68 Q C 2.310 178.322 176.000 0.020 0.000 0.982 68 Q CA 1.989 57.809 55.803 0.030 0.000 0.850 68 Q CB 0.037 28.794 28.738 0.030 0.000 0.901 68 Q HN 0.358 nan 8.270 nan 0.000 0.422 69 V N 1.082 121.016 119.914 0.033 0.000 2.427 69 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 69 V C 2.364 178.455 176.094 -0.004 0.000 1.051 69 V CA 1.960 64.273 62.300 0.022 0.000 1.048 69 V CB -0.556 31.292 31.823 0.041 0.000 0.666 69 V HN 0.543 nan 8.190 nan 0.000 0.456 70 M N -0.227 119.363 119.600 -0.017 0.000 2.086 70 M HA -0.214 4.266 4.480 -0.000 0.000 0.261 70 M C 2.471 178.726 176.300 -0.076 0.000 1.067 70 M CA 1.908 57.154 55.300 -0.090 0.000 1.116 70 M CB -0.194 32.307 32.600 -0.166 0.000 1.348 70 M HN 0.186 nan 8.290 nan 0.000 0.407 71 R N 0.124 120.597 120.500 -0.044 0.000 2.081 71 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 71 R C 2.327 178.612 176.300 -0.025 0.000 1.131 71 R CA 1.507 57.587 56.100 -0.032 0.000 0.960 71 R CB -0.664 29.627 30.300 -0.015 0.000 0.856 71 R HN 0.514 nan 8.270 nan 0.000 0.436 72 A N 1.035 123.845 122.820 -0.018 0.000 1.933 72 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 72 A C 2.131 179.704 177.584 -0.020 0.000 1.175 72 A CA 1.521 53.550 52.037 -0.014 0.000 0.628 72 A CB -0.487 18.509 19.000 -0.007 0.000 0.814 72 A HN 0.399 nan 8.150 nan 0.000 0.444 73 Q N -0.892 118.891 119.800 -0.030 0.000 2.050 73 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 73 Q C 2.073 178.051 176.000 -0.037 0.000 0.980 73 Q CA 1.873 57.655 55.803 -0.036 0.000 0.840 73 Q CB -0.224 28.483 28.738 -0.053 0.000 0.898 73 Q HN 0.666 nan 8.270 nan 0.000 0.424 74 M N 0.285 119.857 119.600 -0.047 0.000 2.159 74 M HA -0.166 4.314 4.480 -0.000 0.000 0.263 74 M C 1.706 177.992 176.300 -0.023 0.000 1.063 74 M CA 1.110 56.386 55.300 -0.040 0.000 1.110 74 M CB -0.130 32.443 32.600 -0.045 0.000 1.374 74 M HN 0.249 nan 8.290 nan 0.000 0.411 75 N N -0.096 118.592 118.700 -0.020 0.000 2.188 75 N HA -0.170 4.570 4.740 -0.000 0.000 0.184 75 N C 1.669 177.174 175.510 -0.010 0.000 1.018 75 N CA 0.990 54.033 53.050 -0.012 0.000 0.858 75 N CB -0.404 38.077 38.487 -0.010 0.000 0.989 75 N HN 0.401 nan 8.380 nan 0.000 0.426 76 Q N 1.096 120.890 119.800 -0.011 0.000 2.050 76 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 76 Q C 2.167 178.164 176.000 -0.006 0.000 0.980 76 Q CA 0.905 56.703 55.803 -0.008 0.000 0.840 76 Q CB -0.262 28.471 28.738 -0.008 0.000 0.898 76 Q HN 0.386 nan 8.270 nan 0.000 0.424 77 I N 0.840 121.405 120.570 -0.008 0.000 2.163 77 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 77 I C 2.482 178.598 176.117 -0.002 0.000 1.085 77 I CA 1.408 62.706 61.300 -0.004 0.000 1.347 77 I CB -0.201 37.796 38.000 -0.005 0.000 1.044 77 I HN 0.284 nan 8.210 nan 0.000 0.408 78 Q N -0.014 119.784 119.800 -0.004 0.000 2.291 78 Q HA -0.171 4.169 4.340 -0.000 0.000 0.206 78 Q C 2.249 178.248 176.000 -0.001 0.000 0.976 78 Q CA 1.700 57.501 55.803 -0.003 0.000 0.875 78 Q CB -0.114 28.621 28.738 -0.005 0.000 0.927 78 Q HN 0.618 nan 8.270 nan 0.000 0.450 79 S N -0.752 114.946 115.700 -0.002 0.000 2.489 79 S HA -0.055 4.415 4.470 -0.000 0.000 0.228 79 S C 1.868 176.468 174.600 0.000 0.000 0.995 79 S CA 0.811 59.011 58.200 -0.001 0.000 0.934 79 S CB -0.062 63.137 63.200 -0.002 0.000 0.771 79 S HN 0.281 nan 8.310 nan 0.000 0.522 80 V N -2.319 117.595 119.914 0.001 0.000 2.690 80 V HA 0.505 4.625 4.120 -0.000 0.000 0.240 80 V C 0.610 176.706 176.094 0.004 0.000 1.078 80 V CA 0.114 62.415 62.300 0.002 0.000 1.102 80 V CB -0.530 31.295 31.823 0.002 0.000 0.800 80 V HN 0.403 nan 8.190 nan 0.000 0.479 81 E N 0.000 120.203 120.200 0.004 0.000 0.000 81 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 81 E CA 0.000 56.404 56.400 0.006 0.000 0.000 81 E CB 0.000 29.705 29.700 0.008 0.000 0.000 81 E HN 0.000 nan 8.360 nan 0.000 0.000