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 3cdy_1_B DATA FIRST_RESID 0 DATA SEQUENCE TDIQMTQSPS SLSASVGDRV TITcQASQDI NNYLIWYQQK PGQAPKLLIY DATA SEQUENCE DASTLETGVP SRFSGSGSGT EFTFTISSLQ PEDLATYYcQ QYDNLPYTFG DATA SEQUENCE QGTKLEIK 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.711 174.700 0.018 0.000 1.109 0 T CA 0.000 62.108 62.100 0.014 0.000 1.349 0 T CB 0.000 68.877 68.868 0.015 0.000 0.612 1 D N 3.098 123.510 120.400 0.020 0.000 2.357 1 D HA 0.447 5.086 4.640 -0.002 0.000 0.242 1 D C 0.539 176.860 176.300 0.035 0.000 1.153 1 D CA -0.099 53.918 54.000 0.028 0.000 0.918 1 D CB 0.755 41.571 40.800 0.027 0.000 1.181 1 D HN 0.626 nan 8.370 nan 0.000 0.435 2 I N 1.684 122.280 120.570 0.043 0.000 2.353 2 I HA 0.104 4.273 4.170 -0.002 0.000 0.293 2 I C 0.129 176.275 176.117 0.048 0.000 0.992 2 I CA -0.696 60.631 61.300 0.045 0.000 1.268 2 I CB 0.871 38.898 38.000 0.045 0.000 1.387 2 I HN 0.019 nan 8.210 nan 0.000 0.478 3 Q N 7.150 126.978 119.800 0.048 0.000 2.293 3 Q HA 0.545 4.884 4.340 -0.002 0.000 0.261 3 Q C -1.138 174.895 176.000 0.055 0.000 0.960 3 Q CA -0.884 54.951 55.803 0.052 0.000 0.882 3 Q CB 2.374 31.143 28.738 0.050 0.000 1.275 3 Q HN 0.430 nan 8.270 nan 0.000 0.445 4 M N 2.219 121.853 119.600 0.056 0.000 2.149 4 M HA 0.330 4.809 4.480 -0.002 0.000 0.342 4 M C -0.549 175.797 176.300 0.076 0.000 1.068 4 M CA -0.432 54.900 55.300 0.053 0.000 0.991 4 M CB 1.189 33.797 32.600 0.014 0.000 1.596 4 M HN 0.416 nan 8.290 nan 0.000 0.439 5 T N 3.265 117.871 114.554 0.086 0.000 2.781 5 T HA 0.387 4.736 4.350 -0.002 0.000 0.305 5 T C -0.016 174.755 174.700 0.117 0.000 1.001 5 T CA -0.443 61.714 62.100 0.094 0.000 0.950 5 T CB 0.909 69.827 68.868 0.084 0.000 0.955 5 T HN 0.553 nan 8.240 nan 0.000 0.471 6 Q N 2.255 122.132 119.800 0.128 0.000 2.256 6 Q HA 0.642 4.981 4.340 -0.002 0.000 0.257 6 Q C -0.804 175.281 176.000 0.141 0.000 0.936 6 Q CA -0.471 55.430 55.803 0.163 0.000 0.903 6 Q CB 1.128 29.977 28.738 0.185 0.000 1.263 6 Q HN 0.638 nan 8.270 nan 0.000 0.440 7 S N 3.519 119.309 115.700 0.150 0.000 2.537 7 S HA 0.644 5.113 4.470 -0.002 0.000 0.270 7 S C -2.778 171.885 174.600 0.106 0.000 1.142 7 S CA -1.334 56.931 58.200 0.109 0.000 0.870 7 S CB 1.601 64.854 63.200 0.088 0.000 1.112 7 S HN 0.552 nan 8.310 nan 0.000 0.466 8 P HA 0.226 nan 4.420 nan 0.000 0.275 8 P C 0.511 177.846 177.300 0.059 0.000 1.266 8 P CA -0.248 62.886 63.100 0.057 0.000 0.793 8 P CB 0.719 32.442 31.700 0.038 0.000 1.074 9 S N -0.586 115.144 115.700 0.049 0.000 2.395 9 S HA 0.027 4.496 4.470 -0.002 0.000 0.225 9 S C 0.634 175.253 174.600 0.032 0.000 1.027 9 S CA 1.007 59.233 58.200 0.043 0.000 0.965 9 S CB -0.578 62.648 63.200 0.042 0.000 0.812 9 S HN 0.747 nan 8.310 nan 0.000 0.482 10 S N 0.356 116.074 115.700 0.030 0.000 2.542 10 S HA 0.640 5.109 4.470 -0.002 0.000 0.276 10 S C -1.272 173.343 174.600 0.025 0.000 1.148 10 S CA -0.983 57.233 58.200 0.027 0.000 0.886 10 S CB 1.283 64.498 63.200 0.024 0.000 1.109 10 S HN 0.737 nan 8.310 nan 0.000 0.458 11 L N -0.953 120.285 121.223 0.025 0.000 2.359 11 L HA 0.994 5.333 4.340 -0.002 0.000 0.256 11 L C -0.444 176.438 176.870 0.020 0.000 1.026 11 L CA -0.771 54.080 54.840 0.018 0.000 0.828 11 L CB 1.514 43.579 42.059 0.010 0.000 1.406 11 L HN 0.611 nan 8.230 nan 0.000 0.413 12 S N 0.108 115.817 115.700 0.015 0.000 2.482 12 S HA 0.971 5.439 4.470 -0.002 0.000 0.303 12 S C -0.528 174.077 174.600 0.009 0.000 1.091 12 S CA 0.019 58.228 58.200 0.015 0.000 1.057 12 S CB 1.474 64.682 63.200 0.014 0.000 1.031 12 S HN 1.145 nan 8.310 nan 0.000 0.485 13 A N 2.274 125.101 122.820 0.011 0.000 2.593 13 A HA 0.857 5.176 4.320 -0.002 0.000 0.290 13 A C -0.640 176.950 177.584 0.009 0.000 1.126 13 A CA -0.649 51.391 52.037 0.004 0.000 0.695 13 A CB 1.405 20.401 19.000 -0.006 0.000 1.290 13 A HN 0.607 nan 8.150 nan 0.000 0.414 14 S N -0.694 115.010 115.700 0.005 0.000 2.690 14 S HA 0.525 4.994 4.470 -0.002 0.000 0.291 14 S C -0.037 174.569 174.600 0.010 0.000 1.138 14 S CA -0.487 57.718 58.200 0.009 0.000 1.013 14 S CB 1.528 64.731 63.200 0.005 0.000 1.053 14 S HN 0.773 nan 8.310 nan 0.000 0.539 15 V N 2.285 122.208 119.914 0.014 0.000 2.539 15 V HA 0.307 4.426 4.120 -0.002 0.000 0.300 15 V C 1.396 177.495 176.094 0.007 0.000 1.019 15 V CA 1.911 64.221 62.300 0.016 0.000 1.160 15 V CB -0.125 31.708 31.823 0.016 0.000 0.901 15 V HN 1.281 nan 8.190 nan 0.000 0.481 16 G N 3.827 112.630 108.800 0.006 0.000 2.179 16 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.220 16 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.220 16 G C -0.059 174.835 174.900 -0.011 0.000 0.990 16 G CA -0.048 45.050 45.100 -0.003 0.000 0.646 16 G HN 0.632 nan 8.290 nan 0.000 0.517 17 D N 0.306 120.699 120.400 -0.012 0.000 2.264 17 D HA 0.368 5.007 4.640 -0.002 0.000 0.249 17 D C 0.715 176.992 176.300 -0.037 0.000 1.070 17 D CA -0.400 53.586 54.000 -0.022 0.000 0.912 17 D CB 1.006 41.795 40.800 -0.019 0.000 1.193 17 D HN 0.287 nan 8.370 nan 0.000 0.427 18 R N 1.382 121.852 120.500 -0.049 0.000 2.370 18 R HA 0.211 4.550 4.340 -0.002 0.000 0.309 18 R C -0.905 175.345 176.300 -0.083 0.000 1.059 18 R CA -0.213 55.842 56.100 -0.075 0.000 0.981 18 R CB 0.286 30.543 30.300 -0.073 0.000 0.972 18 R HN 0.135 nan 8.270 nan 0.000 0.437 19 V N 4.426 124.268 119.914 -0.120 0.000 2.427 19 V HA 0.307 4.426 4.120 -0.002 0.000 0.286 19 V C -0.208 175.778 176.094 -0.181 0.000 1.034 19 V CA -0.224 61.995 62.300 -0.133 0.000 0.893 19 V CB 2.040 33.773 31.823 -0.149 0.000 0.982 19 V HN 0.832 nan 8.190 nan 0.000 0.452 20 T N 6.579 121.054 114.554 -0.131 0.000 2.879 20 T HA 0.672 5.021 4.350 -0.002 0.000 0.290 20 T C -0.603 174.050 174.700 -0.079 0.000 0.993 20 T CA -0.208 61.811 62.100 -0.134 0.000 0.975 20 T CB 1.185 69.994 68.868 -0.098 0.000 0.981 20 T HN 0.366 nan 8.240 nan 0.000 0.439 21 I N 3.034 123.555 120.570 -0.083 0.000 2.545 21 I HA 0.510 4.679 4.170 -0.002 0.000 0.292 21 I C 0.252 176.424 176.117 0.092 0.000 1.040 21 I CA -0.821 60.481 61.300 0.003 0.000 1.068 21 I CB 2.405 40.391 38.000 -0.023 0.000 1.251 21 I HN 0.666 nan 8.210 nan 0.000 0.424 22 T N 1.573 116.249 114.554 0.202 0.000 2.885 22 T HA 0.575 4.924 4.350 -0.002 0.000 0.285 22 T C -0.858 174.086 174.700 0.407 0.000 1.019 22 T CA -0.751 61.528 62.100 0.299 0.000 1.010 22 T CB 1.787 70.762 68.868 0.179 0.000 1.022 22 T HN 0.647 nan 8.240 nan 0.000 0.466 23 c N 2.752 121.630 118.600 0.464 0.000 2.441 23 c HA 0.687 5.256 4.570 -0.002 0.000 0.318 23 c C -0.647 173.628 174.090 0.309 0.000 1.222 23 c CA -0.285 56.236 56.329 0.321 0.000 1.474 23 c CB 0.926 43.524 42.510 0.147 0.000 2.125 23 c HN 1.086 nan 8.230 nan 0.000 0.479 24 Q N 3.246 123.171 119.800 0.209 0.000 2.337 24 Q HA 0.718 5.057 4.340 -0.002 0.000 0.266 24 Q C -0.748 175.349 176.000 0.162 0.000 1.023 24 Q CA -0.337 55.579 55.803 0.187 0.000 0.829 24 Q CB 1.988 30.797 28.738 0.119 0.000 1.306 24 Q HN 0.946 nan 8.270 nan 0.000 0.449 25 A N 1.641 124.575 122.820 0.190 0.000 2.312 25 A HA 0.399 4.718 4.320 -0.002 0.000 0.326 25 A C 0.748 178.391 177.584 0.098 0.000 1.172 25 A CA -0.295 51.829 52.037 0.145 0.000 0.821 25 A CB 1.026 20.151 19.000 0.208 0.000 1.166 25 A HN 0.934 nan 8.150 nan 0.000 0.493 26 S N 1.327 117.071 115.700 0.073 0.000 2.423 26 S HA -0.042 4.427 4.470 -0.002 0.000 0.231 26 S C 0.685 175.315 174.600 0.051 0.000 1.014 26 S CA 0.980 59.213 58.200 0.055 0.000 0.965 26 S CB -0.203 63.025 63.200 0.047 0.000 0.785 26 S HN 0.756 nan 8.310 nan 0.000 0.495 27 Q N 0.489 120.324 119.800 0.059 0.000 2.433 27 Q HA 0.359 4.698 4.340 -0.002 0.000 0.279 27 Q C -1.335 174.707 176.000 0.070 0.000 1.105 27 Q CA -0.941 54.894 55.803 0.052 0.000 0.815 27 Q CB 1.296 30.062 28.738 0.047 0.000 1.403 27 Q HN 0.117 nan 8.270 nan 0.000 0.435 28 D N 1.878 122.312 120.400 0.057 0.000 2.583 28 D HA -0.038 4.601 4.640 -0.002 0.000 0.232 28 D C 0.060 176.418 176.300 0.095 0.000 1.128 28 D CA 0.782 54.823 54.000 0.069 0.000 0.859 28 D CB 0.592 41.419 40.800 0.044 0.000 1.169 28 D HN 0.578 nan 8.370 nan 0.000 0.481 29 I N 0.296 120.952 120.570 0.144 0.000 3.817 29 I HA 0.166 4.335 4.170 -0.002 0.000 0.325 29 I C 0.694 176.903 176.117 0.152 0.000 1.550 29 I CA -0.791 60.594 61.300 0.142 0.000 1.100 29 I CB 0.060 38.120 38.000 0.100 0.000 1.216 29 I HN 0.256 nan 8.210 nan 0.000 0.481 30 N N 2.531 121.300 118.700 0.115 0.000 1.293 30 N HA -0.297 4.441 4.740 -0.002 0.000 0.140 30 N C 0.110 175.637 175.510 0.028 0.000 0.753 30 N CA 1.929 54.986 53.050 0.012 0.000 0.979 30 N CB -1.112 37.326 38.487 -0.082 0.000 1.228 30 N HN 0.466 nan 8.380 nan 0.000 0.509 31 N N 0.308 118.875 118.700 -0.221 0.000 2.291 31 N HA 0.173 4.911 4.740 -0.002 0.000 0.244 31 N C -0.917 174.392 175.510 -0.336 0.000 1.216 31 N CA 0.100 53.076 53.050 -0.123 0.000 0.879 31 N CB -0.006 38.408 38.487 -0.122 0.000 1.167 31 N HN 0.335 nan 8.380 nan 0.000 0.515 32 Y N 1.336 121.438 120.300 -0.329 0.000 2.623 32 Y HA 0.289 4.839 4.550 -0.001 0.000 0.341 32 Y C 0.173 175.681 175.900 -0.654 0.000 1.292 32 Y CA -0.083 57.517 58.100 -0.834 0.000 1.840 32 Y CB 0.183 38.073 38.460 -0.950 0.000 1.865 32 Y HN -0.028 nan 8.280 nan 0.000 0.440 33 L N 3.627 124.717 121.223 -0.221 0.000 2.470 33 L HA 0.553 4.892 4.340 -0.002 0.000 0.268 33 L C -1.187 175.572 176.870 -0.186 0.000 0.964 33 L CA -0.639 53.968 54.840 -0.389 0.000 0.839 33 L CB 1.971 43.413 42.059 -1.029 0.000 1.276 33 L HN 0.288 nan 8.230 nan 0.000 0.403 34 I N 3.026 123.388 120.570 -0.346 0.000 2.530 34 I HA 0.338 4.507 4.170 -0.002 0.000 0.297 34 I C -1.213 174.542 176.117 -0.603 0.000 1.011 34 I CA -0.484 60.570 61.300 -0.410 0.000 1.107 34 I CB 2.151 39.819 38.000 -0.553 0.000 1.285 34 I HN 0.556 nan 8.210 nan 0.000 0.436 35 W N 4.935 126.047 121.300 -0.314 0.000 2.529 35 W HA 0.530 5.190 4.660 -0.001 0.000 0.321 35 W C -0.900 175.397 176.519 -0.370 0.000 1.047 35 W CA -0.385 56.797 57.345 -0.272 0.000 1.216 35 W CB 1.206 30.535 29.460 -0.217 0.000 1.357 35 W HN 0.240 nan 8.180 nan 0.000 0.489 36 Y N 1.153 121.574 120.300 0.200 0.000 2.524 36 Y HA 0.369 4.918 4.550 -0.002 0.000 0.344 36 Y C 0.003 175.956 175.900 0.088 0.000 1.012 36 Y CA -1.315 56.886 58.100 0.167 0.000 1.068 36 Y CB 1.978 40.577 38.460 0.231 0.000 1.249 36 Y HN 0.271 nan 8.280 nan 0.000 0.468 37 Q N 2.358 122.271 119.800 0.189 0.000 2.316 37 Q HA 0.332 4.671 4.340 -0.002 0.000 0.264 37 Q C -1.464 174.512 176.000 -0.039 0.000 0.987 37 Q CA -0.819 54.883 55.803 -0.168 0.000 0.852 37 Q CB 1.623 30.296 28.738 -0.107 0.000 1.287 37 Q HN 0.762 nan 8.270 nan 0.000 0.448 38 Q N 3.911 123.639 119.800 -0.121 0.000 2.363 38 Q HA 0.270 4.609 4.340 -0.002 0.000 0.265 38 Q C -1.074 174.888 176.000 -0.064 0.000 1.032 38 Q CA -0.769 55.029 55.803 -0.008 0.000 0.746 38 Q CB 0.982 29.791 28.738 0.117 0.000 1.237 38 Q HN 0.417 nan 8.270 nan 0.000 0.475 39 K N 3.276 123.656 120.400 -0.033 0.000 2.202 39 K HA 0.345 4.664 4.320 -0.002 0.000 0.264 39 K C -2.452 174.144 176.600 -0.007 0.000 1.010 39 K CA -2.027 54.248 56.287 -0.021 0.000 0.940 39 K CB 0.053 32.557 32.500 0.007 0.000 0.983 39 K HN 0.461 nan 8.250 nan 0.000 0.475 40 P HA -0.021 nan 4.420 nan 0.000 0.264 40 P C 0.743 178.045 177.300 0.002 0.000 1.193 40 P CA 0.803 63.905 63.100 0.003 0.000 0.763 40 P CB 0.281 31.985 31.700 0.007 0.000 0.810 41 G N 1.682 110.482 108.800 -0.001 0.000 2.225 41 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.254 41 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.254 41 G C 0.086 174.982 174.900 -0.008 0.000 0.988 41 G CA -0.163 44.934 45.100 -0.004 0.000 0.625 41 G HN 0.582 nan 8.290 nan 0.000 0.527 42 Q N -0.189 119.607 119.800 -0.006 0.000 2.445 42 Q HA 0.747 5.086 4.340 -0.002 0.000 0.281 42 Q C 0.289 176.280 176.000 -0.015 0.000 1.101 42 Q CA -0.355 55.446 55.803 -0.004 0.000 0.833 42 Q CB 2.025 30.767 28.738 0.007 0.000 1.416 42 Q HN 0.680 nan 8.270 nan 0.000 0.451 43 A N 1.421 124.231 122.820 -0.016 0.000 2.313 43 A HA 0.511 4.830 4.320 -0.002 0.000 0.261 43 A C -2.309 175.265 177.584 -0.017 0.000 1.090 43 A CA -1.158 50.856 52.037 -0.038 0.000 0.807 43 A CB -0.400 18.578 19.000 -0.037 0.000 1.055 43 A HN 0.364 nan 8.150 nan 0.000 0.492 44 P HA 0.219 nan 4.420 nan 0.000 0.268 44 P C -0.845 176.537 177.300 0.136 0.000 1.205 44 P CA 0.317 63.419 63.100 0.004 0.000 0.771 44 P CB 0.379 31.917 31.700 -0.270 0.000 0.858 45 K N 1.903 122.469 120.400 0.277 0.000 2.397 45 K HA 0.418 4.737 4.320 -0.002 0.000 0.253 45 K C -0.935 175.888 176.600 0.371 0.000 0.932 45 K CA -1.064 55.396 56.287 0.289 0.000 0.795 45 K CB 1.498 34.100 32.500 0.170 0.000 1.159 45 K HN 0.274 nan 8.250 nan 0.000 0.424 46 L N 4.963 126.356 121.223 0.285 0.000 2.319 46 L HA 0.205 4.544 4.340 -0.002 0.000 0.280 46 L C -0.053 176.868 176.870 0.086 0.000 1.099 46 L CA 0.329 55.176 54.840 0.012 0.000 0.828 46 L CB 0.058 42.049 42.059 -0.114 0.000 1.150 46 L HN 0.812 nan 8.230 nan 0.000 0.442 47 L N 5.012 126.291 121.223 0.093 0.000 2.269 47 L HA 0.291 4.630 4.340 -0.002 0.000 0.200 47 L C 0.213 177.208 176.870 0.208 0.000 1.069 47 L CA 0.267 55.241 54.840 0.224 0.000 0.804 47 L CB 0.121 42.384 42.059 0.339 0.000 0.987 47 L HN 0.473 nan 8.230 nan 0.000 0.468 48 I N -0.518 120.158 120.570 0.176 0.000 2.582 48 I HA 0.308 4.477 4.170 -0.002 0.000 0.292 48 I C -0.932 175.250 176.117 0.109 0.000 1.066 48 I CA -0.651 60.736 61.300 0.147 0.000 1.053 48 I CB 1.762 39.957 38.000 0.325 0.000 1.241 48 I HN 0.012 nan 8.210 nan 0.000 0.421 49 Y N 0.853 121.178 120.300 0.041 0.000 2.665 49 Y HA 0.573 5.122 4.550 -0.001 0.000 0.336 49 Y C 0.335 176.296 175.900 0.102 0.000 1.085 49 Y CA -1.526 56.578 58.100 0.007 0.000 1.096 49 Y CB 0.424 38.837 38.460 -0.079 0.000 1.301 49 Y HN 0.673 nan 8.280 nan 0.000 0.493 50 D N 0.305 120.946 120.400 0.402 0.000 2.701 50 D HA -0.232 4.407 4.640 -0.002 0.000 0.235 50 D C 0.941 177.281 176.300 0.066 0.000 1.155 50 D CA 2.051 56.178 54.000 0.212 0.000 0.649 50 D CB -1.117 39.819 40.800 0.225 0.000 1.050 50 D HN 1.708 nan 8.370 nan 0.000 0.425 51 A N -1.393 121.473 122.820 0.077 0.000 3.261 51 A HA -0.324 3.995 4.320 -0.002 0.000 0.240 51 A C 1.689 179.404 177.584 0.218 0.000 0.644 51 A CA 2.584 54.715 52.037 0.156 0.000 1.228 51 A CB -2.099 17.059 19.000 0.264 0.000 1.281 51 A HN 1.629 nan 8.150 nan 0.000 0.685 52 S N -2.931 112.819 115.700 0.083 0.000 2.760 52 S HA 0.345 4.814 4.470 -0.002 0.000 0.263 52 S C 0.171 174.729 174.600 -0.071 0.000 1.007 52 S CA 1.006 59.234 58.200 0.046 0.000 1.358 52 S CB -0.206 63.024 63.200 0.049 0.000 1.228 52 S HN 1.083 nan 8.310 nan 0.000 0.684 53 T N 3.807 118.217 114.554 -0.240 0.000 2.761 53 T HA 0.555 4.904 4.350 -0.002 0.000 0.296 53 T C -0.483 173.965 174.700 -0.421 0.000 0.934 53 T CA -0.134 61.705 62.100 -0.436 0.000 1.091 53 T CB 0.764 69.108 68.868 -0.874 0.000 0.896 53 T HN 0.153 nan 8.240 nan 0.000 0.515 54 L N 3.763 124.878 121.223 -0.180 0.000 2.326 54 L HA 0.333 4.672 4.340 -0.002 0.000 0.278 54 L C 0.869 177.752 176.870 0.021 0.000 1.092 54 L CA -0.163 54.657 54.840 -0.033 0.000 0.810 54 L CB 0.645 42.718 42.059 0.024 0.000 1.153 54 L HN 0.516 nan 8.230 nan 0.000 0.439 55 E N 0.918 121.193 120.200 0.124 0.000 2.369 55 E HA 0.145 4.494 4.350 -0.002 0.000 0.255 55 E C -0.437 176.236 176.600 0.122 0.000 1.172 55 E CA -0.259 56.256 56.400 0.192 0.000 0.932 55 E CB 0.674 30.500 29.700 0.209 0.000 1.040 55 E HN 0.538 nan 8.360 nan 0.000 0.454 56 T N 0.832 115.453 114.554 0.111 0.000 2.822 56 T HA 0.232 4.581 4.350 -0.002 0.000 0.288 56 T C 0.857 175.593 174.700 0.060 0.000 0.991 56 T CA 0.729 62.873 62.100 0.073 0.000 1.176 56 T CB -0.163 68.742 68.868 0.062 0.000 0.951 56 T HN 0.639 nan 8.240 nan 0.000 0.526 57 G N 2.583 111.405 108.800 0.037 0.000 2.323 57 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.292 57 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.292 57 G C 0.054 174.964 174.900 0.016 0.000 1.040 57 G CA -0.146 44.965 45.100 0.018 0.000 0.942 57 G HN 0.805 nan 8.290 nan 0.000 0.506 58 V N 2.176 122.105 119.914 0.025 0.000 2.407 58 V HA 0.468 4.587 4.120 -0.002 0.000 0.278 58 V C -0.920 175.112 176.094 -0.103 0.000 1.037 58 V CA -1.452 60.857 62.300 0.014 0.000 0.900 58 V CB 1.583 33.489 31.823 0.138 0.000 0.983 58 V HN 0.349 nan 8.190 nan 0.000 0.459 59 P HA 0.119 nan 4.420 nan 0.000 0.271 59 P C 0.761 177.894 177.300 -0.278 0.000 1.218 59 P CA -0.180 62.717 63.100 -0.338 0.000 0.780 59 P CB 0.836 32.221 31.700 -0.525 0.000 0.901 60 S N 2.167 117.770 115.700 -0.162 0.000 2.500 60 S HA -0.174 4.295 4.470 -0.002 0.000 0.239 60 S C 1.607 176.155 174.600 -0.087 0.000 0.989 60 S CA 0.520 58.663 58.200 -0.095 0.000 0.951 60 S CB -0.732 62.426 63.200 -0.071 0.000 0.759 60 S HN 0.649 nan 8.310 nan 0.000 0.523 61 R N -0.051 120.371 120.500 -0.129 0.000 2.193 61 R HA 0.106 4.445 4.340 -0.002 0.000 0.213 61 R C -0.242 176.104 176.300 0.076 0.000 1.055 61 R CA 0.293 56.364 56.100 -0.048 0.000 0.995 61 R CB -0.351 29.922 30.300 -0.045 0.000 0.893 61 R HN 0.309 nan 8.270 nan 0.000 0.459 62 F N 2.283 122.142 119.950 -0.152 0.000 2.412 62 F HA 0.352 4.878 4.527 -0.002 0.000 0.348 62 F C 0.679 176.323 175.800 -0.260 0.000 1.102 62 F CA -1.418 56.425 58.000 -0.262 0.000 1.196 62 F CB 1.317 40.300 39.000 -0.028 0.000 1.144 62 F HN 0.159 nan 8.300 nan 0.000 0.541 63 S N 0.733 116.270 115.700 -0.271 0.000 2.570 63 S HA 0.896 5.365 4.470 -0.002 0.000 0.270 63 S C -0.764 173.677 174.600 -0.265 0.000 1.149 63 S CA -0.738 57.354 58.200 -0.181 0.000 0.837 63 S CB 1.856 64.975 63.200 -0.134 0.000 1.124 63 S HN 0.905 nan 8.310 nan 0.000 0.465 64 G N 0.253 109.021 108.800 -0.053 0.000 2.482 64 G HA2 0.754 4.713 3.960 -0.002 0.000 0.317 64 G HA3 0.754 4.713 3.960 -0.002 0.000 0.317 64 G C -0.653 174.312 174.900 0.109 0.000 1.241 64 G CA -0.384 44.758 45.100 0.069 0.000 0.967 64 G HN 1.626 nan 8.290 nan 0.000 0.482 65 S N -0.638 115.169 115.700 0.178 0.000 2.656 65 S HA 0.946 5.415 4.470 -0.002 0.000 0.273 65 S C -0.022 174.707 174.600 0.215 0.000 1.168 65 S CA 0.020 58.305 58.200 0.142 0.000 0.817 65 S CB 1.574 64.800 63.200 0.044 0.000 1.146 65 S HN 2.667 nan 8.310 nan 0.000 0.475 66 G N -0.241 108.606 108.800 0.078 0.000 2.619 66 G HA2 0.385 4.344 3.960 -0.002 0.000 0.686 66 G HA3 0.385 4.344 3.960 -0.002 0.000 0.686 66 G C -0.548 174.239 174.900 -0.189 0.000 1.256 66 G CA -0.209 44.822 45.100 -0.116 0.000 0.826 66 G HN 1.830 nan 8.290 nan 0.000 0.619 67 S N -0.537 114.854 115.700 -0.516 0.000 2.535 67 S HA 0.822 5.291 4.470 -0.002 0.000 0.272 67 S C 1.072 175.401 174.600 -0.451 0.000 1.149 67 S CA 1.382 59.391 58.200 -0.317 0.000 0.888 67 S CB 1.058 64.198 63.200 -0.101 0.000 1.110 67 S HN 2.949 nan 8.310 nan 0.000 0.463 68 G N 3.061 111.780 108.800 -0.135 0.000 5.426 68 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.297 68 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.297 68 G C 1.015 175.898 174.900 -0.030 0.000 1.422 68 G CA 1.556 46.627 45.100 -0.048 0.000 0.938 68 G HN 1.851 nan 8.290 nan 0.000 0.754 69 T N -2.304 112.103 114.554 -0.244 0.000 3.176 69 T HA 0.471 4.820 4.350 -0.002 0.000 0.259 69 T C 0.692 175.279 174.700 -0.189 0.000 0.978 69 T CA 1.061 63.110 62.100 -0.085 0.000 1.050 69 T CB 0.819 69.672 68.868 -0.024 0.000 1.136 69 T HN 0.496 nan 8.240 nan 0.000 0.465 70 E N 0.766 120.735 120.200 -0.386 0.000 2.115 70 E HA 0.574 4.923 4.350 -0.002 0.000 0.282 70 E C -1.653 174.700 176.600 -0.412 0.000 0.987 70 E CA -0.602 55.658 56.400 -0.234 0.000 0.797 70 E CB 0.487 30.108 29.700 -0.132 0.000 1.086 70 E HN 0.354 nan 8.360 nan 0.000 0.397 71 F N 1.308 121.335 119.950 0.127 0.000 2.546 71 F HA 0.505 5.031 4.527 -0.002 0.000 0.320 71 F C 0.137 176.130 175.800 0.322 0.000 1.076 71 F CA -0.724 57.408 58.000 0.219 0.000 0.928 71 F CB 2.423 41.564 39.000 0.235 0.000 1.189 71 F HN 0.124 nan 8.300 nan 0.000 0.465 72 T N 2.536 117.384 114.554 0.491 0.000 2.881 72 T HA 0.397 4.746 4.350 -0.002 0.000 0.290 72 T C -1.703 173.021 174.700 0.040 0.000 1.000 72 T CA -0.484 61.764 62.100 0.247 0.000 0.978 72 T CB 1.179 70.095 68.868 0.079 0.000 0.997 72 T HN 0.376 nan 8.240 nan 0.000 0.443 73 F N 2.825 122.457 119.950 -0.531 0.000 2.426 73 F HA 0.635 5.161 4.527 -0.002 0.000 0.348 73 F C -0.351 175.093 175.800 -0.593 0.000 1.124 73 F CA -0.235 57.171 58.000 -0.990 0.000 1.008 73 F CB 1.290 39.032 39.000 -2.096 0.000 1.139 73 F HN 0.435 nan 8.300 nan 0.000 0.452 74 T N 7.455 121.356 114.554 -1.088 0.000 2.861 74 T HA 0.540 4.889 4.350 -0.002 0.000 0.287 74 T C -0.390 173.763 174.700 -0.912 0.000 1.003 74 T CA -0.513 61.125 62.100 -0.769 0.000 0.977 74 T CB 1.355 69.979 68.868 -0.406 0.000 0.996 74 T HN 0.394 nan 8.240 nan 0.000 0.448 75 I N 2.920 123.109 120.570 -0.636 0.000 2.312 75 I HA 0.189 4.358 4.170 -0.002 0.000 0.290 75 I C 1.624 177.634 176.117 -0.179 0.000 1.008 75 I CA -0.563 60.544 61.300 -0.321 0.000 1.226 75 I CB 1.718 39.586 38.000 -0.220 0.000 1.371 75 I HN 0.779 nan 8.210 nan 0.000 0.468 76 S N 3.582 119.217 115.700 -0.109 0.000 2.345 76 S HA -0.108 4.361 4.470 -0.002 0.000 0.220 76 S C 0.981 175.548 174.600 -0.056 0.000 1.031 76 S CA 0.544 58.693 58.200 -0.086 0.000 0.996 76 S CB -0.056 63.102 63.200 -0.069 0.000 0.882 76 S HN 0.638 nan 8.310 nan 0.000 0.445 77 S N 0.862 116.544 115.700 -0.030 0.000 2.756 77 S HA 0.535 5.004 4.470 -0.002 0.000 0.303 77 S C -0.826 173.781 174.600 0.011 0.000 1.135 77 S CA -0.913 57.278 58.200 -0.016 0.000 1.066 77 S CB 0.790 63.980 63.200 -0.017 0.000 1.008 77 S HN 0.395 nan 8.310 nan 0.000 0.482 78 L N 4.915 126.146 121.223 0.013 0.000 2.499 78 L HA 0.387 4.726 4.340 -0.002 0.000 0.273 78 L C -0.250 176.653 176.870 0.054 0.000 1.195 78 L CA 1.163 56.029 54.840 0.044 0.000 0.882 78 L CB 0.444 42.517 42.059 0.023 0.000 1.133 78 L HN 0.666 nan 8.230 nan 0.000 0.483 79 Q N 6.796 126.649 119.800 0.088 0.000 2.345 79 Q HA 0.421 4.760 4.340 -0.002 0.000 0.268 79 Q C -1.875 174.179 176.000 0.091 0.000 1.054 79 Q CA -2.044 53.801 55.803 0.071 0.000 0.835 79 Q CB 1.416 30.187 28.738 0.055 0.000 1.339 79 Q HN 0.418 nan 8.270 nan 0.000 0.447 80 P HA -0.167 nan 4.420 nan 0.000 0.226 80 P C 0.552 177.903 177.300 0.085 0.000 1.146 80 P CA 1.177 64.318 63.100 0.069 0.000 0.773 80 P CB 0.437 32.165 31.700 0.047 0.000 0.772 81 E N -0.304 119.954 120.200 0.095 0.000 2.489 81 E HA -0.050 4.299 4.350 -0.002 0.000 0.193 81 E C 0.223 176.931 176.600 0.180 0.000 1.057 81 E CA 0.402 56.866 56.400 0.108 0.000 0.866 81 E CB -0.537 29.210 29.700 0.078 0.000 0.916 81 E HN 0.236 nan 8.360 nan 0.000 0.500 82 D N 1.088 121.629 120.400 0.234 0.000 2.339 82 D HA 0.067 4.706 4.640 -0.002 0.000 0.217 82 D C 0.467 176.949 176.300 0.303 0.000 1.050 82 D CA -0.197 54.027 54.000 0.374 0.000 0.856 82 D CB 0.086 41.136 40.800 0.417 0.000 0.922 82 D HN 0.137 nan 8.370 nan 0.000 0.518 83 L N 1.308 122.640 121.223 0.182 0.000 2.745 83 L HA 0.158 4.497 4.340 -0.002 0.000 0.273 83 L C 0.125 177.045 176.870 0.084 0.000 1.156 83 L CA 0.460 55.378 54.840 0.130 0.000 0.982 83 L CB -0.268 41.841 42.059 0.084 0.000 1.295 83 L HN 0.044 nan 8.230 nan 0.000 0.483 84 A N 2.641 125.501 122.820 0.066 0.000 2.483 84 A HA 0.636 4.955 4.320 -0.002 0.000 0.294 84 A C -0.733 176.766 177.584 -0.142 0.000 1.077 84 A CA -0.667 51.299 52.037 -0.117 0.000 0.633 84 A CB 0.864 19.638 19.000 -0.377 0.000 1.318 84 A HN 0.321 nan 8.150 nan 0.000 0.455 85 T N 1.167 115.565 114.554 -0.260 0.000 2.794 85 T HA 0.624 4.973 4.350 -0.002 0.000 0.280 85 T C -1.231 173.158 174.700 -0.518 0.000 0.987 85 T CA 0.305 62.238 62.100 -0.277 0.000 0.993 85 T CB 0.233 68.960 68.868 -0.236 0.000 0.939 85 T HN 0.353 nan 8.240 nan 0.000 0.449 86 Y N 1.622 121.739 120.300 -0.304 0.000 2.387 86 Y HA 0.593 5.141 4.550 -0.002 0.000 0.336 86 Y C -0.520 175.217 175.900 -0.271 0.000 1.067 86 Y CA -0.970 56.992 58.100 -0.229 0.000 1.114 86 Y CB 1.294 39.545 38.460 -0.348 0.000 1.208 86 Y HN 0.568 nan 8.280 nan 0.000 0.458 87 Y N 1.016 121.518 120.300 0.337 0.000 2.477 87 Y HA 0.517 5.066 4.550 -0.001 0.000 0.347 87 Y C -0.132 175.874 175.900 0.177 0.000 0.981 87 Y CA -1.589 56.710 58.100 0.330 0.000 1.033 87 Y CB 1.450 40.203 38.460 0.489 0.000 1.245 87 Y HN 0.776 nan 8.280 nan 0.000 0.455 88 c N 1.308 119.900 118.600 -0.014 0.000 2.351 88 c HA 0.837 5.406 4.570 -0.002 0.000 0.359 88 c C -0.504 173.307 174.090 -0.465 0.000 1.193 88 c CA -0.600 55.338 56.329 -0.651 0.000 2.270 88 c CB 1.130 42.929 42.510 -1.186 0.000 2.369 88 c HN 0.910 nan 8.230 nan 0.000 0.553 89 Q N 1.227 120.664 119.800 -0.605 0.000 2.284 89 Q HA 0.449 4.788 4.340 -0.002 0.000 0.269 89 Q C -1.343 174.398 176.000 -0.431 0.000 1.026 89 Q CA -0.157 55.261 55.803 -0.642 0.000 0.831 89 Q CB 2.004 30.198 28.738 -0.907 0.000 1.322 89 Q HN 0.934 nan 8.270 nan 0.000 0.419 90 Q N 2.041 121.659 119.800 -0.303 0.000 2.259 90 Q HA 0.278 4.617 4.340 -0.002 0.000 0.249 90 Q C -0.885 174.974 176.000 -0.235 0.000 0.914 90 Q CA -0.153 55.510 55.803 -0.233 0.000 0.904 90 Q CB 0.570 29.216 28.738 -0.154 0.000 1.213 90 Q HN 0.700 nan 8.270 nan 0.000 0.428 91 Y N -0.346 119.660 120.300 -0.490 0.000 2.716 91 Y HA 0.422 4.971 4.550 -0.002 0.000 0.260 91 Y C 0.222 175.876 175.900 -0.411 0.000 1.141 91 Y CA -1.056 56.500 58.100 -0.906 0.000 1.168 91 Y CB 0.003 37.814 38.460 -1.083 0.000 1.189 91 Y HN 0.767 nan 8.280 nan 0.000 0.549 92 D N 1.696 121.901 120.400 -0.324 0.000 2.149 92 D HA -0.101 4.538 4.640 -0.002 0.000 0.201 92 D C -0.032 176.186 176.300 -0.137 0.000 0.972 92 D CA 1.366 55.157 54.000 -0.347 0.000 0.835 92 D CB 0.266 41.023 40.800 -0.073 0.000 0.966 92 D HN 0.464 nan 8.370 nan 0.000 0.476 93 N N -0.913 117.835 118.700 0.081 0.000 2.369 93 N HA 0.236 4.975 4.740 -0.002 0.000 0.287 93 N C -1.733 173.883 175.510 0.177 0.000 1.067 93 N CA -0.578 52.530 53.050 0.097 0.000 0.888 93 N CB 1.134 39.646 38.487 0.042 0.000 1.616 93 N HN -0.107 nan 8.380 nan 0.000 0.482 94 L N 3.354 124.584 121.223 0.011 0.000 2.426 94 L HA 0.454 4.793 4.340 -0.002 0.000 0.271 94 L C -1.529 175.305 176.870 -0.060 0.000 1.169 94 L CA -1.412 53.331 54.840 -0.162 0.000 0.836 94 L CB 0.474 42.367 42.059 -0.278 0.000 1.112 94 L HN 0.531 nan 8.230 nan 0.000 0.465 95 P HA 0.083 nan 4.420 nan 0.000 0.275 95 P C -1.232 176.113 177.300 0.075 0.000 1.228 95 P CA -0.330 62.729 63.100 -0.068 0.000 0.786 95 P CB 0.452 32.141 31.700 -0.019 0.000 0.927 96 Y N 0.740 121.055 120.300 0.026 0.000 2.346 96 Y HA 0.304 4.853 4.550 -0.001 0.000 0.330 96 Y C 1.414 177.345 175.900 0.051 0.000 1.178 96 Y CA -0.348 57.769 58.100 0.027 0.000 1.331 96 Y CB 0.106 38.589 38.460 0.039 0.000 1.253 96 Y HN 0.313 nan 8.280 nan 0.000 0.529 97 T N 0.289 114.957 114.554 0.189 0.000 2.876 97 T HA 0.679 5.028 4.350 -0.002 0.000 0.289 97 T C -0.883 173.868 174.700 0.086 0.000 1.014 97 T CA -0.831 61.363 62.100 0.157 0.000 0.986 97 T CB 1.249 70.181 68.868 0.106 0.000 1.021 97 T HN 0.250 nan 8.240 nan 0.000 0.458 98 F N 0.830 120.786 119.950 0.010 0.000 2.425 98 F HA 0.628 5.153 4.527 -0.002 0.000 0.331 98 F C 1.404 177.228 175.800 0.040 0.000 1.085 98 F CA -0.356 57.646 58.000 0.004 0.000 1.028 98 F CB 1.452 40.412 39.000 -0.067 0.000 1.177 98 F HN 0.974 nan 8.300 nan 0.000 0.487 99 G N 1.223 110.162 108.800 0.231 0.000 2.667 99 G HA2 0.195 4.154 3.960 -0.002 0.000 0.250 99 G HA3 0.195 4.154 3.960 -0.002 0.000 0.250 99 G C 0.084 175.193 174.900 0.348 0.000 1.212 99 G CA -0.401 44.830 45.100 0.219 0.000 0.874 99 G HN 0.694 nan 8.290 nan 0.000 0.561 100 Q N -0.411 119.543 119.800 0.256 0.000 2.451 100 Q HA 0.354 4.693 4.340 -0.002 0.000 0.206 100 Q C 1.185 177.358 176.000 0.287 0.000 0.947 100 Q CA 0.817 56.770 55.803 0.249 0.000 0.937 100 Q CB 0.284 29.112 28.738 0.150 0.000 1.025 100 Q HN 1.229 nan 8.270 nan 0.000 0.511 101 G N -0.409 108.517 108.800 0.210 0.000 2.692 101 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.686 101 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.686 101 G C -0.659 174.191 174.900 -0.083 0.000 1.243 101 G CA -0.616 44.388 45.100 -0.160 0.000 0.782 101 G HN -0.003 nan 8.290 nan 0.000 0.625 102 T N 2.321 116.811 114.554 -0.106 0.000 2.833 102 T HA 0.491 4.840 4.350 -0.002 0.000 0.297 102 T C 0.282 174.984 174.700 0.004 0.000 1.015 102 T CA -0.572 61.528 62.100 -0.001 0.000 0.963 102 T CB 1.480 70.384 68.868 0.061 0.000 0.955 102 T HN 0.668 nan 8.240 nan 0.000 0.449 103 K N 4.131 124.530 120.400 -0.001 0.000 2.258 103 K HA 0.439 4.758 4.320 -0.002 0.000 0.284 103 K C -0.964 175.669 176.600 0.055 0.000 1.051 103 K CA -0.569 55.727 56.287 0.015 0.000 0.923 103 K CB 0.626 33.129 32.500 0.005 0.000 1.046 103 K HN 0.514 nan 8.250 nan 0.000 0.474 104 L N 4.846 126.125 121.223 0.092 0.000 2.298 104 L HA 0.306 4.645 4.340 -0.002 0.000 0.284 104 L C -0.551 176.368 176.870 0.081 0.000 1.013 104 L CA -0.285 54.618 54.840 0.106 0.000 0.824 104 L CB 1.258 43.439 42.059 0.202 0.000 1.221 104 L HN 0.691 nan 8.230 nan 0.000 0.418 105 E N 4.956 125.190 120.200 0.056 0.000 2.221 105 E HA 0.538 4.887 4.350 -0.002 0.000 0.268 105 E C -0.986 175.640 176.600 0.042 0.000 0.933 105 E CA -0.848 55.580 56.400 0.046 0.000 0.809 105 E CB 2.793 32.513 29.700 0.033 0.000 1.190 105 E HN 0.431 nan 8.360 nan 0.000 0.406 106 I N 1.916 122.510 120.570 0.040 0.000 2.404 106 I HA 0.286 4.455 4.170 -0.002 0.000 0.293 106 I C 0.489 176.621 176.117 0.025 0.000 0.992 106 I CA -0.800 60.520 61.300 0.033 0.000 1.149 106 I CB 1.323 39.346 38.000 0.038 0.000 1.315 106 I HN 0.279 nan 8.210 nan 0.000 0.446 107 K N 0.000 120.412 120.400 0.020 0.000 2.780 107 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 107 K CA 0.000 56.296 56.287 0.015 0.000 0.838 107 K CB 0.000 32.507 32.500 0.012 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543