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 3dx8_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.145 176.117 0.047 0.000 1.063 1 I CA 0.000 61.289 61.300 -0.019 0.000 1.566 1 I CB 0.000 37.929 38.000 -0.118 0.000 1.214 2 Q N 5.250 125.107 119.800 0.094 0.000 2.356 2 Q HA 0.649 5.006 4.340 0.029 0.000 0.270 2 Q C -0.812 175.304 176.000 0.193 0.000 1.058 2 Q CA -0.886 55.029 55.803 0.186 0.000 0.802 2 Q CB 3.622 32.457 28.738 0.162 0.000 1.303 2 Q HN 0.449 nan 8.270 nan 0.000 0.444 3 R N 0.643 121.308 120.500 0.276 0.000 2.561 3 R HA 0.412 4.769 4.340 0.029 0.000 0.297 3 R C -0.659 175.754 176.300 0.189 0.000 0.969 3 R CA -0.543 55.681 56.100 0.207 0.000 0.879 3 R CB 2.275 32.686 30.300 0.186 0.000 1.178 3 R HN 0.402 nan 8.270 nan 0.000 0.445 4 T N 3.990 118.618 114.554 0.123 0.000 2.869 4 T HA 0.296 4.664 4.350 0.029 0.000 0.295 4 T C -2.172 172.539 174.700 0.018 0.000 0.987 4 T CA -1.781 60.355 62.100 0.058 0.000 1.109 4 T CB 0.729 69.644 68.868 0.078 0.000 0.932 4 T HN 0.317 nan 8.240 nan 0.000 0.518 5 P HA 0.218 nan 4.420 nan 0.000 0.271 5 P C -0.716 176.602 177.300 0.031 0.000 1.216 5 P CA -0.319 62.782 63.100 0.001 0.000 0.776 5 P CB 0.624 32.182 31.700 -0.237 0.000 0.881 6 K N 2.597 123.042 120.400 0.075 0.000 2.185 6 K HA 0.512 4.849 4.320 0.029 0.000 0.271 6 K C 0.068 176.704 176.600 0.060 0.000 1.013 6 K CA -0.429 55.897 56.287 0.064 0.000 0.943 6 K CB 0.524 33.069 32.500 0.074 0.000 0.998 6 K HN 0.445 nan 8.250 nan 0.000 0.468 7 I N 2.032 122.649 120.570 0.079 0.000 2.534 7 I HA 0.195 4.383 4.170 0.029 0.000 0.288 7 I C -0.789 175.429 176.117 0.168 0.000 1.077 7 I CA -0.684 60.679 61.300 0.105 0.000 1.051 7 I CB 2.026 40.064 38.000 0.064 0.000 1.234 7 I HN 0.413 nan 8.210 nan 0.000 0.425 8 Q N 5.165 125.127 119.800 0.270 0.000 2.337 8 Q HA 0.650 5.007 4.340 0.029 0.000 0.270 8 Q C -1.411 174.872 176.000 0.472 0.000 1.043 8 Q CA -0.861 55.152 55.803 0.350 0.000 0.794 8 Q CB 3.658 32.598 28.738 0.336 0.000 1.281 8 Q HN 0.403 nan 8.270 nan 0.000 0.446 9 V N 3.588 123.759 119.914 0.429 0.000 2.448 9 V HA 0.664 4.801 4.120 0.029 0.000 0.295 9 V C -0.927 175.505 176.094 0.564 0.000 1.025 9 V CA -0.656 61.851 62.300 0.344 0.000 0.859 9 V CB 0.431 32.412 31.823 0.264 0.000 0.988 9 V HN 0.793 nan 8.190 nan 0.000 0.431 10 Y N 1.497 121.926 120.300 0.214 0.000 2.779 10 Y HA 0.728 5.294 4.550 0.026 0.000 0.340 10 Y C -0.362 175.576 175.900 0.063 0.000 1.252 10 Y CA -1.140 57.150 58.100 0.317 0.000 1.072 10 Y CB 0.952 39.550 38.460 0.230 0.000 1.343 10 Y HN 0.542 nan 8.280 nan 0.000 0.450 11 S N 0.595 116.490 115.700 0.327 0.000 2.608 11 S HA 0.444 4.931 4.470 0.029 0.000 0.291 11 S C 0.680 175.398 174.600 0.197 0.000 1.146 11 S CA -0.597 57.692 58.200 0.148 0.000 1.043 11 S CB 2.198 65.603 63.200 0.342 0.000 1.037 11 S HN 0.984 nan 8.310 nan 0.000 0.520 12 R N 0.439 120.989 120.500 0.084 0.000 2.081 12 R HA -0.057 4.300 4.340 0.029 0.000 0.235 12 R C 0.095 176.254 176.300 -0.234 0.000 1.131 12 R CA 1.303 57.345 56.100 -0.096 0.000 0.960 12 R CB -0.106 30.078 30.300 -0.194 0.000 0.856 12 R HN 0.754 nan 8.270 nan 0.000 0.436 13 H N -0.965 118.210 119.070 0.176 0.000 2.771 13 H HA 0.363 4.936 4.556 0.030 0.000 0.367 13 H C -2.365 173.067 175.328 0.173 0.000 1.172 13 H CA -2.745 53.388 56.048 0.141 0.000 1.186 13 H CB 1.497 31.325 29.762 0.109 0.000 1.790 13 H HN 0.006 nan 8.280 nan 0.000 0.556 14 P HA 0.077 nan 4.420 nan 0.000 0.268 14 P C -0.737 176.697 177.300 0.224 0.000 1.205 14 P CA -0.157 63.077 63.100 0.224 0.000 0.771 14 P CB 0.399 32.190 31.700 0.152 0.000 0.858 15 A N 3.424 126.404 122.820 0.267 0.000 2.404 15 A HA 0.319 4.656 4.320 0.029 0.000 0.273 15 A C 0.162 177.841 177.584 0.158 0.000 1.144 15 A CA -0.250 51.957 52.037 0.284 0.000 0.806 15 A CB -0.295 19.019 19.000 0.523 0.000 1.080 15 A HN 0.608 nan 8.150 nan 0.000 0.509 16 E N 3.293 123.549 120.200 0.092 0.000 2.224 16 E HA 0.291 4.658 4.350 0.029 0.000 0.265 16 E C -1.115 175.499 176.600 0.023 0.000 0.878 16 E CA -1.204 55.228 56.400 0.052 0.000 0.759 16 E CB 0.988 30.706 29.700 0.031 0.000 1.164 16 E HN 0.522 nan 8.360 nan 0.000 0.414 17 N N 1.835 120.557 118.700 0.037 0.000 2.357 17 N HA 0.052 4.809 4.740 0.029 0.000 0.257 17 N C 1.132 176.640 175.510 -0.003 0.000 1.250 17 N CA 1.674 54.741 53.050 0.028 0.000 0.862 17 N CB 0.913 39.426 38.487 0.044 0.000 1.066 17 N HN 1.000 nan 8.380 nan 0.000 0.468 18 G N 0.921 109.706 108.800 -0.025 0.000 2.179 18 G HA2 -0.317 3.660 3.960 0.029 0.000 0.260 18 G HA3 -0.317 3.660 3.960 0.029 0.000 0.260 18 G C 0.068 174.931 174.900 -0.061 0.000 0.977 18 G CA 0.404 45.482 45.100 -0.037 0.000 0.641 18 G HN 0.516 nan 8.290 nan 0.000 0.533 19 K N 1.110 121.461 120.400 -0.081 0.000 2.213 19 K HA 0.628 4.966 4.320 0.029 0.000 0.270 19 K C 0.528 177.037 176.600 -0.152 0.000 1.002 19 K CA 0.036 56.271 56.287 -0.086 0.000 0.868 19 K CB 1.591 34.059 32.500 -0.054 0.000 1.093 19 K HN 0.194 nan 8.250 nan 0.000 0.454 20 S N 3.115 118.736 115.700 -0.133 0.000 2.558 20 S HA 0.080 4.568 4.470 0.029 0.000 0.288 20 S C -0.056 174.462 174.600 -0.137 0.000 1.318 20 S CA 0.122 58.220 58.200 -0.170 0.000 1.056 20 S CB 0.034 63.168 63.200 -0.111 0.000 0.853 20 S HN 0.659 nan 8.310 nan 0.000 0.505 21 N N 1.574 120.147 118.700 -0.211 0.000 3.364 21 N HA 0.488 5.245 4.740 0.029 0.000 0.294 21 N C -2.135 173.408 175.510 0.055 0.000 1.562 21 N CA -0.571 52.478 53.050 -0.001 0.000 0.862 21 N CB 0.715 39.124 38.487 -0.130 0.000 1.691 21 N HN 0.516 nan 8.380 nan 0.000 0.572 22 F N 0.980 121.075 119.950 0.241 0.000 2.518 22 F HA 0.479 5.022 4.527 0.028 0.000 0.323 22 F C -0.127 175.640 175.800 -0.055 0.000 1.129 22 F CA -0.715 57.380 58.000 0.158 0.000 0.920 22 F CB 1.544 40.566 39.000 0.037 0.000 1.160 22 F HN 0.223 nan 8.300 nan 0.000 0.440 23 L N 5.219 126.220 121.223 -0.371 0.000 2.281 23 L HA 0.472 4.829 4.340 0.029 0.000 0.285 23 L C -0.757 175.857 176.870 -0.427 0.000 1.074 23 L CA -0.056 54.223 54.840 -0.935 0.000 0.817 23 L CB 0.069 41.177 42.059 -1.585 0.000 1.168 23 L HN 0.439 nan 8.230 nan 0.000 0.434 24 N N 3.661 122.051 118.700 -0.516 0.000 2.405 24 N HA 0.405 5.162 4.740 0.029 0.000 0.299 24 N C -1.363 173.915 175.510 -0.386 0.000 1.075 24 N CA -0.327 52.445 53.050 -0.464 0.000 0.884 24 N CB 1.770 39.700 38.487 -0.928 0.000 1.194 24 N HN 0.612 nan 8.380 nan 0.000 0.491 25 c N 3.572 122.137 118.600 -0.058 0.000 2.346 25 c HA 0.451 5.039 4.570 0.029 0.000 0.326 25 c C -1.123 173.154 174.090 0.310 0.000 1.224 25 c CA -0.736 55.653 56.329 0.099 0.000 1.408 25 c CB -1.155 41.396 42.510 0.069 0.000 2.089 25 c HN 0.672 nan 8.230 nan 0.000 0.456 26 Y N 6.541 126.995 120.300 0.257 0.000 2.331 26 Y HA 0.600 5.170 4.550 0.033 0.000 0.338 26 Y C -0.160 175.911 175.900 0.285 0.000 0.976 26 Y CA -0.663 57.630 58.100 0.323 0.000 1.137 26 Y CB 1.365 40.066 38.460 0.402 0.000 1.172 26 Y HN 0.667 nan 8.280 nan 0.000 0.478 27 V N 3.567 123.491 119.914 0.017 0.000 2.459 27 V HA 0.952 5.089 4.120 0.029 0.000 0.295 27 V C -0.597 175.527 176.094 0.050 0.000 1.029 27 V CA -0.260 62.050 62.300 0.017 0.000 0.874 27 V CB 0.894 32.713 31.823 -0.008 0.000 0.985 27 V HN 0.855 nan 8.190 nan 0.000 0.438 28 S N 1.812 117.575 115.700 0.105 0.000 2.596 28 S HA 0.846 5.333 4.470 0.029 0.000 0.270 28 S C 0.561 175.277 174.600 0.193 0.000 1.155 28 S CA 0.020 58.269 58.200 0.082 0.000 0.827 28 S CB 1.225 64.281 63.200 -0.239 0.000 1.130 28 S HN 2.648 nan 8.310 nan 0.000 0.467 29 G N 0.347 109.197 108.800 0.084 0.000 2.143 29 G HA2 -0.183 3.795 3.960 0.029 0.000 0.248 29 G HA3 -0.183 3.795 3.960 0.029 0.000 0.248 29 G C -0.225 174.755 174.900 0.133 0.000 0.991 29 G CA 0.533 45.684 45.100 0.086 0.000 0.689 29 G HN 1.687 nan 8.290 nan 0.000 0.522 30 F N -0.693 119.305 119.950 0.080 0.000 2.432 30 F HA 0.908 5.452 4.527 0.027 0.000 0.329 30 F C 0.048 176.014 175.800 0.278 0.000 1.076 30 F CA -1.683 56.330 58.000 0.022 0.000 1.018 30 F CB 1.537 40.360 39.000 -0.295 0.000 1.201 30 F HN 0.173 nan 8.300 nan 0.000 0.489 31 H N 1.837 121.136 119.070 0.381 0.000 3.129 31 H HA 0.308 4.879 4.556 0.025 0.000 0.342 31 H C -3.007 172.601 175.328 0.467 0.000 1.092 31 H CA -1.492 54.819 56.048 0.438 0.000 1.310 31 H CB 3.052 32.962 29.762 0.247 0.000 1.932 31 H HN 0.479 nan 8.280 nan 0.000 0.507 32 P HA 0.031 nan 4.420 nan 0.000 0.288 32 P C 0.635 178.025 177.300 0.150 0.000 1.291 32 P CA -0.043 63.140 63.100 0.139 0.000 0.766 32 P CB 0.854 32.608 31.700 0.090 0.000 1.242 33 S N -2.816 112.693 115.700 -0.319 0.000 2.478 33 S HA 0.016 4.504 4.470 0.029 0.000 0.222 33 S C 0.482 175.067 174.600 -0.025 0.000 1.008 33 S CA 0.127 58.007 58.200 -0.533 0.000 0.928 33 S CB -0.786 61.561 63.200 -1.422 0.000 0.781 33 S HN 0.293 nan 8.310 nan 0.000 0.518 34 D N 1.706 122.085 120.400 -0.034 0.000 2.417 34 D HA 0.500 5.157 4.640 0.029 0.000 0.250 34 D C -0.535 175.784 176.300 0.031 0.000 1.166 34 D CA 0.479 54.463 54.000 -0.027 0.000 0.881 34 D CB 0.792 41.549 40.800 -0.073 0.000 1.164 34 D HN 0.402 nan 8.370 nan 0.000 0.467 35 I N 0.960 121.513 120.570 -0.028 0.000 2.842 35 I HA 0.172 4.359 4.170 0.029 0.000 0.297 35 I C -1.401 174.638 176.117 -0.130 0.000 1.380 35 I CA -0.662 60.574 61.300 -0.106 0.000 1.018 35 I CB 2.164 39.942 38.000 -0.371 0.000 1.311 35 I HN 0.136 nan 8.210 nan 0.000 0.439 36 E N 6.055 126.156 120.200 -0.164 0.000 2.165 36 E HA 0.645 5.012 4.350 0.029 0.000 0.266 36 E C -1.946 174.474 176.600 -0.300 0.000 0.889 36 E CA -0.616 55.671 56.400 -0.189 0.000 0.756 36 E CB 1.848 31.470 29.700 -0.128 0.000 1.131 36 E HN 0.399 nan 8.360 nan 0.000 0.411 37 V N 4.708 124.326 119.914 -0.495 0.000 2.531 37 V HA 0.354 4.491 4.120 0.029 0.000 0.301 37 V C -0.729 175.057 176.094 -0.513 0.000 1.034 37 V CA -0.942 60.967 62.300 -0.653 0.000 0.865 37 V CB 1.870 32.934 31.823 -1.266 0.000 0.995 37 V HN 0.720 nan 8.190 nan 0.000 0.424 38 D N 4.110 124.336 120.400 -0.290 0.000 2.350 38 D HA 0.565 5.222 4.640 0.029 0.000 0.245 38 D C -0.597 175.627 176.300 -0.126 0.000 1.036 38 D CA -0.312 53.586 54.000 -0.170 0.000 0.848 38 D CB 2.897 43.634 40.800 -0.106 0.000 1.307 38 D HN 0.314 nan 8.370 nan 0.000 0.469 39 L N 2.065 123.242 121.223 -0.078 0.000 2.289 39 L HA 0.427 4.784 4.340 0.029 0.000 0.285 39 L C -0.150 176.715 176.870 -0.008 0.000 1.049 39 L CA -0.646 54.168 54.840 -0.043 0.000 0.804 39 L CB 0.892 42.921 42.059 -0.051 0.000 1.195 39 L HN 0.127 nan 8.230 nan 0.000 0.428 40 L N 3.953 125.186 121.223 0.017 0.000 2.329 40 L HA 0.527 4.884 4.340 0.029 0.000 0.279 40 L C -0.210 176.676 176.870 0.027 0.000 1.014 40 L CA -0.621 54.228 54.840 0.015 0.000 0.814 40 L CB 1.832 43.891 42.059 -0.000 0.000 1.257 40 L HN 0.521 nan 8.230 nan 0.000 0.424 41 K N 3.563 123.937 120.400 -0.043 0.000 2.449 41 K HA 0.254 4.592 4.320 0.029 0.000 0.257 41 K C -0.438 176.046 176.600 -0.194 0.000 0.989 41 K CA -0.468 55.678 56.287 -0.234 0.000 0.916 41 K CB 0.554 32.982 32.500 -0.121 0.000 1.136 41 K HN 0.637 nan 8.250 nan 0.000 0.439 42 N N 3.327 121.891 118.700 -0.226 0.000 2.725 42 N HA -0.223 4.534 4.740 0.029 0.000 0.251 42 N C 0.546 176.015 175.510 -0.069 0.000 1.031 42 N CA 1.462 54.437 53.050 -0.125 0.000 0.720 42 N CB -1.107 37.312 38.487 -0.113 0.000 0.930 42 N HN 1.120 nan 8.380 nan 0.000 0.543 43 G N -1.487 107.281 108.800 -0.053 0.000 2.284 43 G HA2 -0.318 3.659 3.960 0.029 0.000 0.247 43 G HA3 -0.318 3.659 3.960 0.029 0.000 0.247 43 G C -0.110 174.773 174.900 -0.028 0.000 1.012 43 G CA 0.644 45.726 45.100 -0.031 0.000 0.618 43 G HN 0.453 nan 8.290 nan 0.000 0.521 44 E N 0.495 120.675 120.200 -0.033 0.000 2.248 44 E HA 0.492 4.859 4.350 0.029 0.000 0.272 44 E C 0.353 176.942 176.600 -0.018 0.000 1.008 44 E CA -0.943 55.443 56.400 -0.023 0.000 0.856 44 E CB 1.122 30.809 29.700 -0.022 0.000 1.120 44 E HN 0.424 nan 8.360 nan 0.000 0.397 45 R N 1.998 122.490 120.500 -0.015 0.000 2.347 45 R HA 0.215 4.573 4.340 0.029 0.000 0.304 45 R C 0.006 176.304 176.300 -0.002 0.000 1.072 45 R CA -0.256 55.836 56.100 -0.013 0.000 0.980 45 R CB 0.147 30.436 30.300 -0.018 0.000 0.986 45 R HN 0.460 nan 8.270 nan 0.000 0.448 46 I N 3.914 124.487 120.570 0.006 0.000 2.529 46 I HA 0.045 4.233 4.170 0.029 0.000 0.284 46 I C 0.497 176.618 176.117 0.007 0.000 1.082 46 I CA 0.263 61.573 61.300 0.017 0.000 1.406 46 I CB 1.038 39.056 38.000 0.031 0.000 1.405 46 I HN 0.494 nan 8.210 nan 0.000 0.548 47 E N 5.038 125.243 120.200 0.008 0.000 2.242 47 E HA 0.278 4.645 4.350 0.029 0.000 0.275 47 E C -0.431 176.169 176.600 0.000 0.000 1.002 47 E CA -0.804 55.599 56.400 0.004 0.000 0.841 47 E CB 0.923 30.626 29.700 0.004 0.000 1.109 47 E HN 0.303 nan 8.360 nan 0.000 0.394 48 K N -0.544 119.856 120.400 0.000 0.000 3.117 48 K HA -0.141 4.196 4.320 0.029 0.000 0.269 48 K C -0.812 175.768 176.600 -0.032 0.000 1.098 48 K CA 0.204 56.484 56.287 -0.011 0.000 0.785 48 K CB -2.150 30.343 32.500 -0.012 0.000 1.242 48 K HN 0.255 nan 8.250 nan 0.000 0.491 49 V N 1.030 120.934 119.914 -0.017 0.000 2.585 49 V HA -0.012 4.125 4.120 0.029 0.000 0.296 49 V C 1.113 177.163 176.094 -0.074 0.000 1.035 49 V CA 0.308 62.586 62.300 -0.037 0.000 1.084 49 V CB 0.843 32.689 31.823 0.039 0.000 0.953 49 V HN 0.250 nan 8.190 nan 0.000 0.483 50 E N 3.010 123.018 120.200 -0.321 0.000 2.232 50 E HA 0.650 5.018 4.350 0.029 0.000 0.265 50 E C -0.956 175.335 176.600 -0.514 0.000 1.001 50 E CA -0.685 55.423 56.400 -0.486 0.000 0.870 50 E CB 1.600 30.868 29.700 -0.720 0.000 1.175 50 E HN 0.968 nan 8.360 nan 0.000 0.407 51 H N -2.409 116.410 119.070 -0.419 0.000 2.928 51 H HA 0.468 5.043 4.556 0.031 0.000 0.371 51 H C -0.639 174.658 175.328 -0.052 0.000 1.186 51 H CA -1.173 54.650 56.048 -0.374 0.000 1.134 51 H CB 0.921 30.076 29.762 -1.012 0.000 1.824 51 H HN 0.440 nan 8.280 nan 0.000 0.554 52 S N 0.726 116.525 115.700 0.165 0.000 2.587 52 S HA 0.048 4.535 4.470 0.029 0.000 0.260 52 S C -0.204 174.459 174.600 0.104 0.000 1.353 52 S CA -0.592 57.688 58.200 0.134 0.000 0.995 52 S CB 0.358 63.666 63.200 0.180 0.000 0.912 52 S HN 0.680 nan 8.310 nan 0.000 0.568 53 D N 0.647 121.087 120.400 0.066 0.000 2.302 53 D HA 0.222 4.879 4.640 0.029 0.000 0.248 53 D C 0.011 176.337 176.300 0.045 0.000 1.094 53 D CA -0.374 53.659 54.000 0.056 0.000 0.897 53 D CB 0.788 41.602 40.800 0.023 0.000 1.200 53 D HN 0.497 nan 8.370 nan 0.000 0.429 54 L N 1.848 123.103 121.223 0.053 0.000 2.513 54 L HA 0.106 4.464 4.340 0.029 0.000 0.272 54 L C 0.160 177.021 176.870 -0.015 0.000 1.187 54 L CA 1.023 55.885 54.840 0.035 0.000 0.895 54 L CB 0.347 42.441 42.059 0.060 0.000 1.147 54 L HN 0.240 nan 8.230 nan 0.000 0.483 55 S N 3.662 119.244 115.700 -0.196 0.000 2.720 55 S HA 0.869 5.356 4.470 0.029 0.000 0.287 55 S C -1.164 173.206 174.600 -0.383 0.000 1.168 55 S CA -0.492 57.493 58.200 -0.357 0.000 0.832 55 S CB 0.940 63.825 63.200 -0.525 0.000 1.166 55 S HN 0.515 nan 8.310 nan 0.000 0.493 56 F N -0.621 119.124 119.950 -0.341 0.000 2.662 56 F HA 0.846 5.390 4.527 0.029 0.000 0.312 56 F C -0.267 175.537 175.800 0.008 0.000 1.113 56 F CA -0.903 56.943 58.000 -0.256 0.000 0.951 56 F CB 0.900 39.605 39.000 -0.491 0.000 1.344 56 F HN 0.389 nan 8.300 nan 0.000 0.462 57 S N 0.335 116.203 115.700 0.281 0.000 2.738 57 S HA 0.347 4.834 4.470 0.029 0.000 0.284 57 S C 0.824 175.417 174.600 -0.011 0.000 1.146 57 S CA -0.945 57.342 58.200 0.145 0.000 0.997 57 S CB 1.436 64.702 63.200 0.111 0.000 1.081 57 S HN 0.711 nan 8.310 nan 0.000 0.553 58 K N 0.986 121.316 120.400 -0.116 0.000 2.152 58 K HA -0.145 4.192 4.320 0.029 0.000 0.206 58 K C 1.022 177.360 176.600 -0.436 0.000 1.048 58 K CA 1.595 57.720 56.287 -0.270 0.000 0.933 58 K CB -0.222 32.167 32.500 -0.185 0.000 0.721 58 K HN 0.639 nan 8.250 nan 0.000 0.447 59 D N -1.511 118.740 120.400 -0.249 0.000 2.336 59 D HA -0.137 4.521 4.640 0.029 0.000 0.229 59 D C -0.161 176.099 176.300 -0.067 0.000 1.061 59 D CA 0.031 53.917 54.000 -0.191 0.000 0.875 59 D CB -0.421 40.351 40.800 -0.047 0.000 0.904 59 D HN 0.407 nan 8.370 nan 0.000 0.525 60 W N -0.062 121.219 121.300 -0.032 0.000 1.619 60 W HA -0.283 4.392 4.660 0.025 0.000 0.250 60 W C 0.378 176.684 176.519 -0.355 0.000 1.014 60 W CA 0.424 57.633 57.345 -0.226 0.000 0.427 60 W CB -2.369 26.929 29.460 -0.269 0.000 2.027 60 W HN 0.200 nan 8.180 nan 0.000 1.216 61 S N 0.706 116.401 115.700 -0.008 0.000 2.580 61 S HA 0.643 5.130 4.470 0.029 0.000 0.274 61 S C -0.225 174.214 174.600 -0.269 0.000 1.329 61 S CA -0.657 57.491 58.200 -0.085 0.000 1.036 61 S CB 0.898 64.112 63.200 0.024 0.000 0.919 61 S HN 0.079 nan 8.310 nan 0.000 0.515 62 F N 1.625 121.358 119.950 -0.362 0.000 2.370 62 F HA 0.579 5.121 4.527 0.024 0.000 0.324 62 F C 0.177 175.592 175.800 -0.643 0.000 1.116 62 F CA -0.523 57.124 58.000 -0.590 0.000 1.123 62 F CB 0.902 39.352 39.000 -0.918 0.000 1.238 62 F HN 0.782 nan 8.300 nan 0.000 0.536 63 Y N -0.367 119.869 120.300 -0.107 0.000 2.552 63 Y HA 0.820 5.385 4.550 0.026 0.000 0.337 63 Y C -2.134 173.890 175.900 0.206 0.000 1.094 63 Y CA -1.869 56.240 58.100 0.014 0.000 1.028 63 Y CB 1.144 39.582 38.460 -0.037 0.000 1.321 63 Y HN 0.492 nan 8.280 nan 0.000 0.456 64 L N 3.573 125.064 121.223 0.447 0.000 2.505 64 L HA 0.505 4.862 4.340 0.029 0.000 0.259 64 L C -1.800 175.356 176.870 0.475 0.000 0.952 64 L CA -1.038 54.040 54.840 0.397 0.000 0.840 64 L CB 2.626 44.906 42.059 0.368 0.000 1.358 64 L HN 0.751 nan 8.230 nan 0.000 0.409 65 L N 2.464 123.948 121.223 0.434 0.000 2.298 65 L HA 0.537 4.894 4.340 0.029 0.000 0.284 65 L C -1.335 175.738 176.870 0.337 0.000 1.013 65 L CA 0.031 55.149 54.840 0.462 0.000 0.824 65 L CB 0.945 43.232 42.059 0.379 0.000 1.221 65 L HN 0.254 nan 8.230 nan 0.000 0.418 66 Y N 5.429 125.906 120.300 0.296 0.000 2.342 66 Y HA 0.612 5.180 4.550 0.031 0.000 0.334 66 Y C -0.525 175.505 175.900 0.215 0.000 1.067 66 Y CA -0.111 58.115 58.100 0.210 0.000 1.128 66 Y CB 1.373 39.878 38.460 0.076 0.000 1.200 66 Y HN 0.599 nan 8.280 nan 0.000 0.464 67 Y N -0.959 119.431 120.300 0.150 0.000 2.581 67 Y HA 0.759 5.325 4.550 0.027 0.000 0.337 67 Y C -1.022 174.938 175.900 0.099 0.000 1.108 67 Y CA -1.175 56.970 58.100 0.075 0.000 1.033 67 Y CB 1.939 40.444 38.460 0.076 0.000 1.318 67 Y HN 0.520 nan 8.280 nan 0.000 0.459 68 T N 1.083 115.730 114.554 0.155 0.000 2.982 68 T HA 0.286 4.653 4.350 0.029 0.000 0.321 68 T C -1.459 173.195 174.700 -0.076 0.000 1.229 68 T CA -0.685 61.432 62.100 0.028 0.000 1.044 68 T CB 1.399 70.228 68.868 -0.066 0.000 1.184 68 T HN 0.819 nan 8.240 nan 0.000 0.477 69 E N 2.696 122.714 120.200 -0.303 0.000 2.413 69 E HA 0.472 4.840 4.350 0.029 0.000 0.263 69 E C -0.476 176.036 176.600 -0.147 0.000 1.015 69 E CA 0.130 56.177 56.400 -0.588 0.000 0.916 69 E CB 0.484 29.840 29.700 -0.574 0.000 0.947 69 E HN 0.515 nan 8.360 nan 0.000 0.440 70 F N -1.432 118.266 119.950 -0.420 0.000 2.693 70 F HA 0.462 5.008 4.527 0.031 0.000 0.309 70 F C -1.167 174.479 175.800 -0.256 0.000 1.129 70 F CA -0.993 56.814 58.000 -0.322 0.000 0.948 70 F CB 1.693 40.391 39.000 -0.504 0.000 1.315 70 F HN 0.050 nan 8.300 nan 0.000 0.447 71 T N 3.863 118.152 114.554 -0.442 0.000 2.912 71 T HA 0.382 4.749 4.350 0.029 0.000 0.326 71 T C -2.765 171.686 174.700 -0.416 0.000 1.080 71 T CA -1.253 60.567 62.100 -0.466 0.000 1.000 71 T CB 1.097 69.850 68.868 -0.191 0.000 1.008 71 T HN 0.394 nan 8.240 nan 0.000 0.473 72 P HA 0.269 nan 4.420 nan 0.000 0.271 72 P C -0.204 177.130 177.300 0.057 0.000 1.218 72 P CA -0.166 62.845 63.100 -0.147 0.000 0.780 72 P CB 0.717 32.394 31.700 -0.038 0.000 0.901 73 T N -2.341 112.335 114.554 0.203 0.000 2.864 73 T HA 0.267 4.634 4.350 0.029 0.000 0.289 73 T C 0.895 175.694 174.700 0.166 0.000 1.082 73 T CA -0.652 61.532 62.100 0.140 0.000 1.009 73 T CB 1.638 70.573 68.868 0.110 0.000 1.234 73 T HN 0.330 nan 8.240 nan 0.000 0.526 74 E N 0.289 120.552 120.200 0.106 0.000 2.150 74 E HA -0.119 4.248 4.350 0.029 0.000 0.193 74 E C 1.805 178.458 176.600 0.088 0.000 0.985 74 E CA 1.162 57.614 56.400 0.088 0.000 0.814 74 E CB 0.081 29.813 29.700 0.054 0.000 0.752 74 E HN 0.750 nan 8.360 nan 0.000 0.466 75 K N -0.179 120.271 120.400 0.082 0.000 2.168 75 K HA 0.029 4.366 4.320 0.029 0.000 0.201 75 K C 0.270 176.906 176.600 0.059 0.000 1.049 75 K CA 0.104 56.426 56.287 0.058 0.000 0.974 75 K CB 0.025 32.547 32.500 0.037 0.000 0.792 75 K HN -0.205 nan 8.250 nan 0.000 0.463 76 D N 3.289 123.735 120.400 0.076 0.000 2.434 76 D HA 0.036 4.694 4.640 0.029 0.000 0.252 76 D C -0.583 175.731 176.300 0.024 0.000 1.185 76 D CA 0.582 54.579 54.000 -0.006 0.000 0.886 76 D CB 0.831 41.626 40.800 -0.009 0.000 1.148 76 D HN 0.236 nan 8.370 nan 0.000 0.483 77 E N 1.829 121.986 120.200 -0.072 0.000 2.249 77 E HA 0.276 4.644 4.350 0.029 0.000 0.280 77 E C -0.613 175.914 176.600 -0.121 0.000 1.016 77 E CA -0.456 55.961 56.400 0.029 0.000 0.830 77 E CB 1.094 30.810 29.700 0.028 0.000 1.081 77 E HN 0.363 nan 8.360 nan 0.000 0.395 78 Y N 0.305 120.765 120.300 0.267 0.000 2.485 78 Y HA 0.640 5.206 4.550 0.027 0.000 0.345 78 Y C 0.119 176.122 175.900 0.172 0.000 0.998 78 Y CA -0.663 57.544 58.100 0.177 0.000 1.059 78 Y CB 2.251 40.772 38.460 0.103 0.000 1.234 78 Y HN 0.601 nan 8.280 nan 0.000 0.461 79 A N 0.633 123.586 122.820 0.222 0.000 2.599 79 A HA 0.677 5.014 4.320 0.029 0.000 0.290 79 A C -1.909 175.715 177.584 0.067 0.000 1.101 79 A CA -0.729 51.395 52.037 0.145 0.000 0.674 79 A CB 1.110 20.168 19.000 0.097 0.000 1.277 79 A HN 0.811 nan 8.150 nan 0.000 0.419 80 c N 0.519 119.147 118.600 0.047 0.000 2.379 80 c HA 0.849 5.436 4.570 0.029 0.000 0.323 80 c C -0.019 174.059 174.090 -0.021 0.000 1.262 80 c CA -0.449 55.876 56.329 -0.005 0.000 1.581 80 c CB 0.601 43.114 42.510 0.005 0.000 2.221 80 c HN 0.881 nan 8.230 nan 0.000 0.497 81 R N 4.575 125.038 120.500 -0.061 0.000 2.360 81 R HA 0.741 5.099 4.340 0.029 0.000 0.318 81 R C -1.712 174.522 176.300 -0.110 0.000 0.950 81 R CA -0.313 55.748 56.100 -0.066 0.000 0.837 81 R CB 1.301 31.566 30.300 -0.058 0.000 1.165 81 R HN 0.651 nan 8.270 nan 0.000 0.458 82 V N 4.423 124.278 119.914 -0.097 0.000 2.495 82 V HA 0.398 4.536 4.120 0.029 0.000 0.298 82 V C -0.574 175.462 176.094 -0.097 0.000 1.031 82 V CA -0.915 61.306 62.300 -0.133 0.000 0.871 82 V CB 1.786 33.528 31.823 -0.135 0.000 0.988 82 V HN 0.716 nan 8.190 nan 0.000 0.432 83 N N 2.451 121.088 118.700 -0.106 0.000 2.269 83 N HA 0.506 5.264 4.740 0.029 0.000 0.304 83 N C -1.280 174.218 175.510 -0.019 0.000 1.072 83 N CA -0.432 52.584 53.050 -0.056 0.000 0.802 83 N CB 1.681 40.133 38.487 -0.059 0.000 1.348 83 N HN 0.898 nan 8.380 nan 0.000 0.484 84 H N 1.606 120.612 119.070 -0.107 0.000 2.985 84 H HA 0.223 4.788 4.556 0.015 0.000 0.360 84 H C 0.196 175.499 175.328 -0.041 0.000 1.221 84 H CA -0.561 55.431 56.048 -0.094 0.000 1.121 84 H CB 1.961 31.659 29.762 -0.106 0.000 1.854 84 H HN 0.266 nan 8.280 nan 0.000 0.551 85 V N 2.622 122.235 119.914 -0.502 0.000 2.568 85 V HA -0.228 3.909 4.120 0.029 0.000 0.253 85 V C 2.050 178.090 176.094 -0.090 0.000 1.072 85 V CA 2.977 65.115 62.300 -0.270 0.000 1.084 85 V CB -0.668 30.980 31.823 -0.291 0.000 0.676 85 V HN 0.918 nan 8.190 nan 0.000 0.469 86 T N -2.029 112.555 114.554 0.049 0.000 3.085 86 T HA 0.127 4.494 4.350 0.029 0.000 0.263 86 T C 0.555 175.318 174.700 0.104 0.000 1.127 86 T CA 0.332 62.526 62.100 0.158 0.000 1.103 86 T CB -0.368 68.687 68.868 0.311 0.000 0.921 86 T HN 0.373 nan 8.240 nan 0.000 0.510 87 L N 2.248 123.520 121.223 0.081 0.000 2.305 87 L HA 0.395 4.752 4.340 0.029 0.000 0.284 87 L C 1.389 178.270 176.870 0.017 0.000 1.013 87 L CA -0.738 54.131 54.840 0.047 0.000 0.819 87 L CB 1.864 43.950 42.059 0.044 0.000 1.227 87 L HN 0.127 nan 8.230 nan 0.000 0.417 88 S N 1.344 117.052 115.700 0.013 0.000 2.423 88 S HA -0.057 4.430 4.470 0.029 0.000 0.231 88 S C 0.554 175.153 174.600 -0.003 0.000 1.014 88 S CA 0.454 58.656 58.200 0.003 0.000 0.965 88 S CB 0.043 63.246 63.200 0.005 0.000 0.785 88 S HN 0.709 nan 8.310 nan 0.000 0.495 89 Q N 0.770 120.570 119.800 -0.001 0.000 2.389 89 Q HA 0.477 4.834 4.340 0.029 0.000 0.277 89 Q C -3.134 172.861 176.000 -0.008 0.000 1.082 89 Q CA -2.637 53.162 55.803 -0.006 0.000 0.810 89 Q CB 2.083 30.819 28.738 -0.004 0.000 1.374 89 Q HN 0.030 nan 8.270 nan 0.000 0.422 90 P HA -0.028 nan 4.420 nan 0.000 0.264 90 P C -1.422 175.868 177.300 -0.017 0.000 1.193 90 P CA 0.251 63.337 63.100 -0.024 0.000 0.763 90 P CB 0.373 32.053 31.700 -0.032 0.000 0.810 91 K N 4.142 124.530 120.400 -0.019 0.000 2.248 91 K HA 0.364 4.701 4.320 0.029 0.000 0.281 91 K C -0.540 176.053 176.600 -0.011 0.000 1.054 91 K CA -0.429 55.852 56.287 -0.009 0.000 0.903 91 K CB 0.313 32.809 32.500 -0.006 0.000 1.077 91 K HN 0.425 nan 8.250 nan 0.000 0.474 92 I N 4.886 125.457 120.570 0.001 0.000 2.354 92 I HA 0.253 4.440 4.170 0.029 0.000 0.292 92 I C -0.641 175.493 176.117 0.028 0.000 0.989 92 I CA -1.172 60.133 61.300 0.009 0.000 1.188 92 I CB 1.821 39.826 38.000 0.009 0.000 1.342 92 I HN 0.277 nan 8.210 nan 0.000 0.457 93 V N 6.499 126.440 119.914 0.044 0.000 2.483 93 V HA 0.306 4.443 4.120 0.029 0.000 0.297 93 V C -0.036 176.121 176.094 0.104 0.000 1.027 93 V CA -0.967 61.376 62.300 0.071 0.000 0.855 93 V CB 1.796 33.668 31.823 0.082 0.000 0.995 93 V HN 0.667 nan 8.190 nan 0.000 0.424 94 K N 2.969 123.435 120.400 0.110 0.000 2.185 94 K HA 0.239 4.576 4.320 0.029 0.000 0.271 94 K C -0.596 176.141 176.600 0.229 0.000 1.013 94 K CA -0.451 55.925 56.287 0.149 0.000 0.943 94 K CB 1.189 33.750 32.500 0.101 0.000 0.998 94 K HN 0.671 nan 8.250 nan 0.000 0.468 95 W N 4.038 125.396 121.300 0.096 0.000 2.368 95 W HA 0.034 4.709 4.660 0.025 0.000 0.316 95 W C -0.552 176.039 176.519 0.120 0.000 1.375 95 W CA -0.059 57.354 57.345 0.112 0.000 1.261 95 W CB 0.311 29.846 29.460 0.125 0.000 1.298 95 W HN 0.425 nan 8.180 nan 0.000 0.539 96 D N 6.007 126.197 120.400 -0.350 0.000 2.440 96 D HA 0.139 4.797 4.640 0.029 0.000 0.239 96 D C 1.439 177.352 176.300 -0.646 0.000 1.084 96 D CA -0.537 53.190 54.000 -0.455 0.000 0.843 96 D CB 1.089 41.795 40.800 -0.157 0.000 1.097 96 D HN 0.666 nan 8.370 nan 0.000 0.531 97 R N 2.237 122.195 120.500 -0.903 0.000 2.303 97 R HA -0.084 4.273 4.340 0.029 0.000 0.225 97 R C -0.288 175.924 176.300 -0.146 0.000 1.114 97 R CA 0.897 56.681 56.100 -0.528 0.000 1.007 97 R CB 0.040 30.071 30.300 -0.450 0.000 0.861 97 R HN 0.163 nan 8.270 nan 0.000 0.471 98 D N -0.021 120.295 120.400 -0.141 0.000 2.328 98 D HA 0.159 4.816 4.640 0.029 0.000 0.221 98 D C 0.426 176.715 176.300 -0.018 0.000 1.072 98 D CA 0.495 54.463 54.000 -0.053 0.000 0.850 98 D CB 0.331 41.098 40.800 -0.055 0.000 0.922 98 D HN 0.206 nan 8.370 nan 0.000 0.516 99 M N 0.000 119.599 119.600 -0.002 0.000 2.572 99 M HA 0.000 4.497 4.480 0.029 0.000 0.227 99 M CA 0.000 55.321 55.300 0.034 0.000 0.988 99 M CB 0.000 32.621 32.600 0.035 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411