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 1ktl_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 0.000 176.119 176.117 0.003 0.000 1.063 1 I CA 0.000 61.263 61.300 -0.061 0.000 1.566 1 I CB 0.000 37.921 38.000 -0.132 0.000 1.214 2 Q N 4.109 123.953 119.800 0.073 0.000 2.372 2 Q HA 0.701 5.041 4.340 0.000 0.000 0.273 2 Q C -1.052 175.066 176.000 0.197 0.000 1.078 2 Q CA -0.966 54.943 55.803 0.177 0.000 0.806 2 Q CB 3.692 32.519 28.738 0.148 0.000 1.332 2 Q HN 0.437 nan 8.270 nan 0.000 0.435 3 R N 0.779 121.457 120.500 0.296 0.000 2.575 3 R HA 0.470 4.810 4.340 0.000 0.000 0.293 3 R C -0.924 175.534 176.300 0.263 0.000 0.983 3 R CA -0.583 55.661 56.100 0.240 0.000 0.887 3 R CB 2.111 32.548 30.300 0.228 0.000 1.184 3 R HN 0.546 nan 8.270 nan 0.000 0.445 4 T N 3.580 118.242 114.554 0.181 0.000 2.910 4 T HA 0.239 4.589 4.350 0.000 0.000 0.293 4 T C -2.092 172.650 174.700 0.070 0.000 1.015 4 T CA -1.387 60.790 62.100 0.128 0.000 1.094 4 T CB 0.805 69.732 68.868 0.099 0.000 0.968 4 T HN 0.331 nan 8.240 nan 0.000 0.521 5 P HA 0.210 nan 4.420 nan 0.000 0.271 5 P C -0.686 176.612 177.300 -0.005 0.000 1.216 5 P CA -0.359 62.701 63.100 -0.066 0.000 0.776 5 P CB 0.740 32.214 31.700 -0.376 0.000 0.881 6 K N 2.716 123.142 120.400 0.043 0.000 2.182 6 K HA 0.577 4.897 4.320 0.000 0.000 0.262 6 K C -0.033 176.593 176.600 0.043 0.000 0.957 6 K CA -0.713 55.607 56.287 0.055 0.000 0.842 6 K CB 1.257 33.810 32.500 0.088 0.000 1.099 6 K HN 0.439 nan 8.250 nan 0.000 0.438 7 I N 1.884 122.491 120.570 0.062 0.000 2.603 7 I HA 0.297 4.468 4.170 0.000 0.000 0.300 7 I C -0.550 175.667 176.117 0.167 0.000 1.017 7 I CA -0.843 60.508 61.300 0.086 0.000 1.098 7 I CB 2.024 40.051 38.000 0.044 0.000 1.279 7 I HN 0.398 nan 8.210 nan 0.000 0.437 8 Q N 4.363 124.321 119.800 0.263 0.000 2.275 8 Q HA 0.419 4.759 4.340 0.000 0.000 0.258 8 Q C -1.589 174.687 176.000 0.461 0.000 0.960 8 Q CA -0.575 55.441 55.803 0.356 0.000 0.801 8 Q CB 3.212 32.186 28.738 0.392 0.000 1.302 8 Q HN 0.424 nan 8.270 nan 0.000 0.433 9 V N 3.265 123.409 119.914 0.383 0.000 2.427 9 V HA 0.686 4.807 4.120 0.000 0.000 0.286 9 V C -0.791 175.584 176.094 0.468 0.000 1.034 9 V CA -0.576 61.899 62.300 0.291 0.000 0.893 9 V CB 0.137 32.121 31.823 0.270 0.000 0.982 9 V HN 0.739 nan 8.190 nan 0.000 0.452 10 Y N 1.351 121.740 120.300 0.147 0.000 2.598 10 Y HA 0.644 5.194 4.550 0.000 0.000 0.333 10 Y C -0.451 175.457 175.900 0.013 0.000 1.196 10 Y CA -1.215 57.034 58.100 0.248 0.000 1.145 10 Y CB 0.417 39.002 38.460 0.208 0.000 1.349 10 Y HN 0.606 nan 8.280 nan 0.000 0.469 11 S N 1.501 117.272 115.700 0.118 0.000 2.654 11 S HA 0.476 4.947 4.470 0.000 0.000 0.283 11 S C 0.862 175.514 174.600 0.087 0.000 1.180 11 S CA -0.439 57.739 58.200 -0.037 0.000 1.021 11 S CB 2.236 65.520 63.200 0.141 0.000 1.018 11 S HN 0.999 nan 8.310 nan 0.000 0.532 12 R N 0.614 121.107 120.500 -0.011 0.000 2.083 12 R HA -0.069 4.271 4.340 0.000 0.000 0.237 12 R C 0.213 176.316 176.300 -0.329 0.000 1.137 12 R CA 1.572 57.545 56.100 -0.212 0.000 0.951 12 R CB -0.162 29.920 30.300 -0.363 0.000 0.851 12 R HN 0.778 nan 8.270 nan 0.000 0.434 13 H N -1.072 118.095 119.070 0.162 0.000 2.731 13 H HA 0.372 4.928 4.556 0.000 0.000 0.368 13 H C -2.333 173.088 175.328 0.154 0.000 1.168 13 H CA -2.975 53.152 56.048 0.131 0.000 1.181 13 H CB 1.202 31.024 29.762 0.101 0.000 1.743 13 H HN -0.010 nan 8.280 nan 0.000 0.547 14 P HA 0.029 nan 4.420 nan 0.000 0.265 14 P C -0.509 176.926 177.300 0.225 0.000 1.193 14 P CA -0.067 63.167 63.100 0.224 0.000 0.765 14 P CB 0.336 32.128 31.700 0.154 0.000 0.823 15 A N 3.055 126.053 122.820 0.298 0.000 2.561 15 A HA 0.041 4.361 4.320 0.000 0.000 0.251 15 A C 0.464 178.144 177.584 0.159 0.000 1.062 15 A CA 0.662 52.889 52.037 0.317 0.000 0.761 15 A CB -0.709 18.577 19.000 0.476 0.000 0.986 15 A HN 0.537 nan 8.150 nan 0.000 0.510 16 E N 3.310 123.561 120.200 0.086 0.000 2.675 16 E HA 0.167 4.517 4.350 0.000 0.000 0.236 16 E C -0.676 175.925 176.600 0.002 0.000 1.059 16 E CA -0.567 55.854 56.400 0.036 0.000 0.775 16 E CB 0.062 29.771 29.700 0.014 0.000 1.356 16 E HN 0.688 nan 8.360 nan 0.000 0.403 17 N N 2.751 121.466 118.700 0.025 0.000 2.036 17 N HA -0.109 4.631 4.740 0.000 0.000 0.288 17 N C 1.134 176.633 175.510 -0.019 0.000 1.293 17 N CA 1.985 55.042 53.050 0.012 0.000 0.808 17 N CB 0.712 39.216 38.487 0.028 0.000 1.040 17 N HN 0.902 nan 8.380 nan 0.000 0.489 18 G N -0.056 108.718 108.800 -0.043 0.000 2.347 18 G HA2 -0.353 3.607 3.960 0.000 0.000 0.247 18 G HA3 -0.353 3.607 3.960 0.000 0.000 0.247 18 G C 0.356 175.213 174.900 -0.073 0.000 1.037 18 G CA 0.966 46.038 45.100 -0.048 0.000 0.622 18 G HN 0.937 nan 8.290 nan 0.000 0.521 19 K N 1.111 121.464 120.400 -0.078 0.000 2.312 19 K HA 0.786 5.106 4.320 0.000 0.000 0.287 19 K C 0.731 177.243 176.600 -0.147 0.000 1.062 19 K CA 0.855 57.091 56.287 -0.085 0.000 0.934 19 K CB 0.785 33.252 32.500 -0.056 0.000 1.027 19 K HN 1.725 nan 8.250 nan 0.000 0.478 20 S N 2.294 117.909 115.700 -0.140 0.000 2.559 20 S HA 0.126 4.596 4.470 0.000 0.000 0.282 20 S C 0.239 174.732 174.600 -0.179 0.000 1.336 20 S CA 0.193 58.278 58.200 -0.191 0.000 1.037 20 S CB 0.255 63.370 63.200 -0.142 0.000 0.853 20 S HN 0.898 nan 8.310 nan 0.000 0.523 21 N N 0.590 119.133 118.700 -0.262 0.000 3.633 21 N HA 0.551 5.291 4.740 0.000 0.000 0.344 21 N C -2.134 173.269 175.510 -0.178 0.000 1.627 21 N CA -0.499 52.495 53.050 -0.092 0.000 0.754 21 N CB 0.539 38.947 38.487 -0.131 0.000 2.450 21 N HN 0.574 nan 8.380 nan 0.000 0.592 22 F N 0.917 121.020 119.950 0.255 0.000 2.607 22 F HA 0.426 4.953 4.527 0.000 0.000 0.322 22 F C -0.709 175.055 175.800 -0.060 0.000 1.176 22 F CA -0.611 57.471 58.000 0.137 0.000 0.977 22 F CB 1.387 40.399 39.000 0.021 0.000 1.242 22 F HN 0.216 nan 8.300 nan 0.000 0.465 23 L N 5.439 126.464 121.223 -0.330 0.000 2.292 23 L HA 0.560 4.900 4.340 0.000 0.000 0.284 23 L C -0.858 175.751 176.870 -0.436 0.000 1.065 23 L CA -0.094 54.192 54.840 -0.922 0.000 0.806 23 L CB 0.424 41.494 42.059 -1.649 0.000 1.175 23 L HN 0.457 nan 8.230 nan 0.000 0.431 24 N N 3.582 121.967 118.700 -0.525 0.000 2.269 24 N HA 0.406 5.146 4.740 0.000 0.000 0.304 24 N C -1.523 173.780 175.510 -0.345 0.000 1.072 24 N CA -0.338 52.447 53.050 -0.442 0.000 0.802 24 N CB 1.936 39.909 38.487 -0.857 0.000 1.348 24 N HN 0.592 nan 8.380 nan 0.000 0.484 25 c N 3.024 121.588 118.600 -0.060 0.000 2.344 25 c HA 0.427 4.997 4.570 0.000 0.000 0.326 25 c C -1.050 173.188 174.090 0.246 0.000 1.201 25 c CA -0.721 55.650 56.329 0.070 0.000 1.410 25 c CB -1.241 41.302 42.510 0.055 0.000 2.070 25 c HN 0.692 nan 8.230 nan 0.000 0.445 26 Y N 6.810 127.221 120.300 0.186 0.000 2.369 26 Y HA 0.574 5.124 4.550 0.000 0.000 0.337 26 Y C -0.115 175.924 175.900 0.232 0.000 0.961 26 Y CA -0.596 57.662 58.100 0.263 0.000 1.186 26 Y CB 1.098 39.787 38.460 0.383 0.000 1.139 26 Y HN 0.644 nan 8.280 nan 0.000 0.494 27 V N 3.710 123.519 119.914 -0.176 0.000 2.459 27 V HA 0.941 5.061 4.120 0.000 0.000 0.295 27 V C -0.476 175.552 176.094 -0.111 0.000 1.029 27 V CA -0.095 62.109 62.300 -0.161 0.000 0.874 27 V CB 0.932 32.650 31.823 -0.175 0.000 0.985 27 V HN 0.840 nan 8.190 nan 0.000 0.438 28 S N 2.086 117.802 115.700 0.027 0.000 2.638 28 S HA 0.820 5.290 4.470 0.000 0.000 0.274 28 S C 0.619 175.417 174.600 0.330 0.000 1.157 28 S CA 0.025 58.352 58.200 0.212 0.000 0.826 28 S CB 1.183 64.352 63.200 -0.051 0.000 1.139 28 S HN 2.707 nan 8.310 nan 0.000 0.474 29 G N 0.606 109.547 108.800 0.235 0.000 2.249 29 G HA2 -0.178 3.782 3.960 0.000 0.000 0.273 29 G HA3 -0.178 3.782 3.960 0.000 0.000 0.273 29 G C -0.279 174.748 174.900 0.212 0.000 1.036 29 G CA 0.762 45.963 45.100 0.169 0.000 0.824 29 G HN 1.681 nan 8.290 nan 0.000 0.504 30 F N -1.095 118.911 119.950 0.094 0.000 2.470 30 F HA 0.915 5.442 4.527 0.000 0.000 0.329 30 F C -0.030 175.931 175.800 0.268 0.000 1.072 30 F CA -2.369 55.675 58.000 0.073 0.000 0.989 30 F CB 1.573 40.436 39.000 -0.228 0.000 1.193 30 F HN 0.178 nan 8.300 nan 0.000 0.481 31 H N 1.587 120.904 119.070 0.412 0.000 3.086 31 H HA 0.351 4.907 4.556 0.000 0.000 0.353 31 H C -3.025 172.572 175.328 0.448 0.000 1.134 31 H CA -1.629 54.651 56.048 0.387 0.000 1.248 31 H CB 3.177 33.055 29.762 0.192 0.000 1.878 31 H HN 0.494 nan 8.280 nan 0.000 0.527 32 P HA 0.016 nan 4.420 nan 0.000 0.275 32 P C 0.555 177.980 177.300 0.208 0.000 1.270 32 P CA -0.165 63.078 63.100 0.238 0.000 0.791 32 P CB 0.772 32.574 31.700 0.170 0.000 1.089 33 S N -2.539 113.047 115.700 -0.190 0.000 2.603 33 S HA -0.025 4.445 4.470 0.000 0.000 0.229 33 S C 0.039 174.639 174.600 -0.001 0.000 0.972 33 S CA 0.082 58.055 58.200 -0.379 0.000 0.935 33 S CB -1.140 61.359 63.200 -1.168 0.000 0.769 33 S HN 0.366 nan 8.310 nan 0.000 0.536 34 D N 1.349 121.792 120.400 0.072 0.000 2.325 34 D HA 0.608 5.248 4.640 0.000 0.000 0.251 34 D C -0.622 175.765 176.300 0.145 0.000 1.196 34 D CA 0.060 54.092 54.000 0.053 0.000 0.866 34 D CB 0.869 41.666 40.800 -0.006 0.000 1.101 34 D HN 0.318 nan 8.370 nan 0.000 0.476 35 I N 1.069 121.675 120.570 0.059 0.000 2.827 35 I HA 0.265 4.435 4.170 0.000 0.000 0.298 35 I C -1.226 174.833 176.117 -0.098 0.000 1.235 35 I CA -0.699 60.580 61.300 -0.035 0.000 1.021 35 I CB 1.987 39.812 38.000 -0.291 0.000 1.259 35 I HN 0.196 nan 8.210 nan 0.000 0.427 36 E N 5.259 125.375 120.200 -0.140 0.000 2.176 36 E HA 0.599 4.950 4.350 0.000 0.000 0.267 36 E C -1.612 174.816 176.600 -0.288 0.000 0.893 36 E CA -0.688 55.610 56.400 -0.171 0.000 0.761 36 E CB 2.521 32.155 29.700 -0.110 0.000 1.133 36 E HN 0.283 nan 8.360 nan 0.000 0.409 37 V N 3.570 123.213 119.914 -0.452 0.000 2.577 37 V HA 0.355 4.475 4.120 0.000 0.000 0.303 37 V C -0.717 175.094 176.094 -0.471 0.000 1.042 37 V CA -0.934 61.002 62.300 -0.608 0.000 0.872 37 V CB 2.000 33.106 31.823 -1.196 0.000 0.998 37 V HN 0.645 nan 8.190 nan 0.000 0.423 38 D N 3.892 124.130 120.400 -0.270 0.000 2.619 38 D HA 0.568 5.208 4.640 0.000 0.000 0.241 38 D C -0.790 175.447 176.300 -0.105 0.000 1.087 38 D CA -0.382 53.527 54.000 -0.151 0.000 0.851 38 D CB 3.134 43.878 40.800 -0.094 0.000 1.474 38 D HN 0.312 nan 8.370 nan 0.000 0.478 39 L N 1.901 123.089 121.223 -0.058 0.000 2.307 39 L HA 0.466 4.806 4.340 0.000 0.000 0.282 39 L C -0.230 176.645 176.870 0.008 0.000 1.051 39 L CA -0.588 54.235 54.840 -0.028 0.000 0.804 39 L CB 0.978 43.015 42.059 -0.038 0.000 1.197 39 L HN 0.140 nan 8.230 nan 0.000 0.431 40 L N 3.776 125.023 121.223 0.040 0.000 2.346 40 L HA 0.530 4.870 4.340 0.000 0.000 0.274 40 L C -0.338 176.562 176.870 0.050 0.000 1.007 40 L CA -0.688 54.172 54.840 0.033 0.000 0.818 40 L CB 2.173 44.239 42.059 0.012 0.000 1.284 40 L HN 0.504 nan 8.230 nan 0.000 0.424 41 K N 2.877 123.250 120.400 -0.045 0.000 2.521 41 K HA 0.317 4.637 4.320 0.000 0.000 0.248 41 K C -0.628 175.842 176.600 -0.216 0.000 0.978 41 K CA -0.426 55.696 56.287 -0.274 0.000 0.947 41 K CB 0.432 32.816 32.500 -0.193 0.000 1.165 41 K HN 0.680 nan 8.250 nan 0.000 0.445 42 N N 3.445 122.005 118.700 -0.232 0.000 2.696 42 N HA -0.235 4.506 4.740 0.000 0.000 0.256 42 N C 0.580 176.047 175.510 -0.071 0.000 1.031 42 N CA 0.778 53.751 53.050 -0.127 0.000 0.730 42 N CB -0.883 37.532 38.487 -0.120 0.000 0.894 42 N HN 1.068 nan 8.380 nan 0.000 0.544 43 G N -0.823 107.947 108.800 -0.050 0.000 2.302 43 G HA2 -0.416 3.545 3.960 0.000 0.000 0.263 43 G HA3 -0.416 3.545 3.960 0.000 0.000 0.263 43 G C 0.006 174.890 174.900 -0.027 0.000 0.995 43 G CA 0.898 45.981 45.100 -0.029 0.000 0.622 43 G HN 0.646 nan 8.290 nan 0.000 0.538 44 E N 0.774 120.953 120.200 -0.035 0.000 2.242 44 E HA 0.451 4.801 4.350 0.000 0.000 0.275 44 E C 0.830 177.421 176.600 -0.016 0.000 1.002 44 E CA -0.971 55.415 56.400 -0.023 0.000 0.841 44 E CB 0.457 30.143 29.700 -0.023 0.000 1.109 44 E HN 0.522 nan 8.360 nan 0.000 0.394 45 R N 4.665 125.159 120.500 -0.011 0.000 2.248 45 R HA 0.219 4.559 4.340 0.000 0.000 0.328 45 R C -0.221 176.080 176.300 0.002 0.000 1.067 45 R CA -0.392 55.704 56.100 -0.008 0.000 0.924 45 R CB 0.003 30.294 30.300 -0.014 0.000 1.013 45 R HN 0.411 nan 8.270 nan 0.000 0.454 46 I N 3.674 124.252 120.570 0.013 0.000 2.741 46 I HA -0.091 4.080 4.170 0.000 0.000 0.288 46 I C 0.868 176.993 176.117 0.012 0.000 1.192 46 I CA 0.754 62.069 61.300 0.025 0.000 1.426 46 I CB 0.343 38.366 38.000 0.040 0.000 1.367 46 I HN 0.670 nan 8.210 nan 0.000 0.563 47 E N 5.302 125.510 120.200 0.012 0.000 2.359 47 E HA 0.210 4.560 4.350 0.000 0.000 0.255 47 E C 0.136 176.736 176.600 0.001 0.000 1.191 47 E CA -0.890 55.514 56.400 0.007 0.000 0.952 47 E CB 0.546 30.249 29.700 0.006 0.000 1.152 47 E HN 0.303 nan 8.360 nan 0.000 0.496 48 K N -0.321 120.076 120.400 -0.004 0.000 3.077 48 K HA -0.168 4.152 4.320 0.000 0.000 0.264 48 K C -0.873 175.698 176.600 -0.047 0.000 1.008 48 K CA -0.108 56.167 56.287 -0.020 0.000 0.740 48 K CB -1.234 31.256 32.500 -0.015 0.000 1.273 48 K HN 0.178 nan 8.250 nan 0.000 0.477 49 V N 0.311 120.202 119.914 -0.039 0.000 3.036 49 V HA 0.287 4.407 4.120 0.000 0.000 0.308 49 V C 0.691 176.693 176.094 -0.152 0.000 1.070 49 V CA -0.109 62.145 62.300 -0.077 0.000 1.056 49 V CB 1.694 33.531 31.823 0.022 0.000 1.084 49 V HN 0.286 nan 8.190 nan 0.000 0.471 50 E N -0.176 119.804 120.200 -0.367 0.000 2.369 50 E HA 0.657 5.007 4.350 0.000 0.000 0.270 50 E C -1.628 174.670 176.600 -0.503 0.000 0.909 50 E CA -0.707 55.368 56.400 -0.541 0.000 0.775 50 E CB 2.415 31.637 29.700 -0.798 0.000 1.270 50 E HN 0.982 nan 8.360 nan 0.000 0.445 51 H N -1.988 116.887 119.070 -0.325 0.000 3.008 51 H HA 0.615 5.171 4.556 0.000 0.000 0.354 51 H C -0.905 174.366 175.328 -0.096 0.000 1.252 51 H CA -0.998 54.835 56.048 -0.358 0.000 1.117 51 H CB 0.800 29.900 29.762 -1.103 0.000 1.857 51 H HN 0.386 nan 8.280 nan 0.000 0.547 52 S N -0.160 115.613 115.700 0.122 0.000 2.671 52 S HA 0.265 4.735 4.470 0.000 0.000 0.272 52 S C -0.506 174.192 174.600 0.163 0.000 1.174 52 S CA -0.965 57.310 58.200 0.125 0.000 1.004 52 S CB 0.486 63.771 63.200 0.143 0.000 1.077 52 S HN 0.672 nan 8.310 nan 0.000 0.553 53 D N 1.002 121.464 120.400 0.103 0.000 2.351 53 D HA 0.246 4.886 4.640 0.000 0.000 0.251 53 D C 0.012 176.344 176.300 0.052 0.000 1.137 53 D CA -0.377 53.673 54.000 0.083 0.000 0.879 53 D CB 0.526 41.357 40.800 0.052 0.000 1.181 53 D HN 0.411 nan 8.370 nan 0.000 0.448 54 L N 2.281 123.526 121.223 0.036 0.000 2.615 54 L HA 0.033 4.373 4.340 0.000 0.000 0.284 54 L C 0.187 177.053 176.870 -0.006 0.000 1.237 54 L CA 1.155 55.993 54.840 -0.003 0.000 0.905 54 L CB 0.173 42.210 42.059 -0.036 0.000 1.149 54 L HN 0.344 nan 8.230 nan 0.000 0.499 55 S N 3.685 119.310 115.700 -0.126 0.000 2.588 55 S HA 0.812 5.282 4.470 0.000 0.000 0.269 55 S C -1.081 173.281 174.600 -0.397 0.000 1.157 55 S CA -0.506 57.551 58.200 -0.240 0.000 0.824 55 S CB 0.770 63.743 63.200 -0.379 0.000 1.126 55 S HN 0.590 nan 8.310 nan 0.000 0.464 56 F N 0.533 120.279 119.950 -0.341 0.000 2.650 56 F HA 0.903 5.430 4.527 0.000 0.000 0.320 56 F C -0.127 175.635 175.800 -0.063 0.000 1.091 56 F CA -0.769 57.035 58.000 -0.326 0.000 0.962 56 F CB 1.105 39.806 39.000 -0.498 0.000 1.363 56 F HN 0.597 nan 8.300 nan 0.000 0.482 57 S N -0.068 115.711 115.700 0.132 0.000 2.739 57 S HA 0.369 4.839 4.470 0.000 0.000 0.306 57 S C 0.697 175.261 174.600 -0.059 0.000 1.115 57 S CA -0.764 57.471 58.200 0.058 0.000 0.985 57 S CB 1.758 65.040 63.200 0.138 0.000 1.133 57 S HN 0.909 nan 8.310 nan 0.000 0.541 58 K N 0.578 120.884 120.400 -0.155 0.000 2.189 58 K HA -0.200 4.120 4.320 0.000 0.000 0.207 58 K C 0.805 177.155 176.600 -0.417 0.000 1.046 58 K CA 2.083 58.196 56.287 -0.290 0.000 0.928 58 K CB -0.503 31.881 32.500 -0.194 0.000 0.720 58 K HN 0.844 nan 8.250 nan 0.000 0.458 59 D N -2.166 118.097 120.400 -0.228 0.000 2.358 59 D HA -0.090 4.550 4.640 0.000 0.000 0.224 59 D C -0.272 176.006 176.300 -0.037 0.000 1.123 59 D CA -0.124 53.780 54.000 -0.160 0.000 0.833 59 D CB -0.550 40.238 40.800 -0.019 0.000 0.946 59 D HN 0.354 nan 8.370 nan 0.000 0.505 60 W N 0.574 121.902 121.300 0.047 0.000 2.303 60 W HA -0.281 4.380 4.660 0.000 0.000 0.267 60 W C 0.506 176.879 176.519 -0.242 0.000 1.054 60 W CA 0.527 57.840 57.345 -0.053 0.000 0.501 60 W CB -2.552 26.800 29.460 -0.181 0.000 2.076 60 W HN 0.215 nan 8.180 nan 0.000 1.317 61 S N 0.240 115.946 115.700 0.009 0.000 2.601 61 S HA 0.684 5.154 4.470 0.000 0.000 0.271 61 S C -0.144 174.260 174.600 -0.328 0.000 1.305 61 S CA -0.722 57.396 58.200 -0.136 0.000 1.022 61 S CB 1.091 64.305 63.200 0.025 0.000 0.940 61 S HN 0.055 nan 8.310 nan 0.000 0.525 62 F N 1.217 120.936 119.950 -0.384 0.000 2.380 62 F HA 0.629 5.156 4.527 0.000 0.000 0.321 62 F C 0.073 175.572 175.800 -0.501 0.000 1.103 62 F CA -0.624 57.010 58.000 -0.610 0.000 1.067 62 F CB 0.914 39.270 39.000 -1.073 0.000 1.265 62 F HN 0.770 nan 8.300 nan 0.000 0.517 63 Y N -0.612 119.707 120.300 0.032 0.000 2.521 63 Y HA 0.797 5.347 4.550 0.000 0.000 0.332 63 Y C -2.174 173.856 175.900 0.217 0.000 1.121 63 Y CA -1.985 56.209 58.100 0.157 0.000 1.037 63 Y CB 0.838 39.330 38.460 0.052 0.000 1.330 63 Y HN 0.496 nan 8.280 nan 0.000 0.452 64 L N 3.589 125.064 121.223 0.420 0.000 2.465 64 L HA 0.615 4.955 4.340 0.000 0.000 0.257 64 L C -1.672 175.404 176.870 0.343 0.000 0.988 64 L CA -1.138 53.900 54.840 0.330 0.000 0.827 64 L CB 2.703 44.915 42.059 0.254 0.000 1.397 64 L HN 0.764 nan 8.230 nan 0.000 0.410 65 L N 1.427 122.847 121.223 0.330 0.000 2.325 65 L HA 0.583 4.923 4.340 0.000 0.000 0.281 65 L C -1.519 175.529 176.870 0.297 0.000 1.004 65 L CA 0.083 55.154 54.840 0.385 0.000 0.823 65 L CB 1.088 43.337 42.059 0.317 0.000 1.236 65 L HN 0.289 nan 8.230 nan 0.000 0.415 66 Y N 5.240 125.711 120.300 0.285 0.000 2.409 66 Y HA 0.690 5.240 4.550 0.000 0.000 0.339 66 Y C -0.607 175.447 175.900 0.257 0.000 1.033 66 Y CA -0.135 58.110 58.100 0.241 0.000 1.094 66 Y CB 1.680 40.202 38.460 0.102 0.000 1.210 66 Y HN 0.616 nan 8.280 nan 0.000 0.456 67 Y N -1.246 119.112 120.300 0.098 0.000 2.713 67 Y HA 0.736 5.286 4.550 0.000 0.000 0.335 67 Y C -1.193 174.730 175.900 0.038 0.000 1.222 67 Y CA -1.449 56.654 58.100 0.005 0.000 1.061 67 Y CB 1.477 39.916 38.460 -0.034 0.000 1.314 67 Y HN 0.548 nan 8.280 nan 0.000 0.453 68 T N 0.315 114.927 114.554 0.097 0.000 2.885 68 T HA 0.306 4.656 4.350 0.000 0.000 0.322 68 T C -1.834 172.933 174.700 0.111 0.000 1.387 68 T CA -0.633 61.492 62.100 0.043 0.000 1.041 68 T CB 1.710 70.538 68.868 -0.066 0.000 1.287 68 T HN 0.950 nan 8.240 nan 0.000 0.491 69 E N 2.216 122.425 120.200 0.014 0.000 2.338 69 E HA 0.557 4.907 4.350 0.000 0.000 0.272 69 E C -0.721 175.838 176.600 -0.067 0.000 1.029 69 E CA -0.405 55.798 56.400 -0.329 0.000 0.872 69 E CB 0.376 29.826 29.700 -0.417 0.000 1.015 69 E HN 0.439 nan 8.360 nan 0.000 0.417 70 F N 0.289 119.999 119.950 -0.400 0.000 2.831 70 F HA 0.570 5.097 4.527 0.000 0.000 0.318 70 F C -1.629 174.013 175.800 -0.262 0.000 1.174 70 F CA -1.247 56.571 58.000 -0.302 0.000 0.918 70 F CB 1.114 39.855 39.000 -0.432 0.000 1.364 70 F HN 0.167 nan 8.300 nan 0.000 0.475 71 T N 2.777 117.074 114.554 -0.428 0.000 2.963 71 T HA 0.446 4.796 4.350 0.000 0.000 0.328 71 T C -2.955 171.460 174.700 -0.475 0.000 1.048 71 T CA -1.142 60.633 62.100 -0.542 0.000 1.033 71 T CB 1.057 69.798 68.868 -0.211 0.000 1.010 71 T HN 0.487 nan 8.240 nan 0.000 0.469 72 P HA 0.189 nan 4.420 nan 0.000 0.266 72 P C -0.344 176.981 177.300 0.041 0.000 1.186 72 P CA 0.177 63.153 63.100 -0.206 0.000 0.767 72 P CB 0.534 32.177 31.700 -0.096 0.000 0.820 73 T N 0.608 115.282 114.554 0.201 0.000 2.868 73 T HA 0.114 4.464 4.350 0.000 0.000 0.306 73 T C 0.818 175.608 174.700 0.150 0.000 1.224 73 T CA -0.455 61.731 62.100 0.143 0.000 1.012 73 T CB 2.002 70.962 68.868 0.154 0.000 1.221 73 T HN 0.432 nan 8.240 nan 0.000 0.499 74 E N 0.726 120.981 120.200 0.092 0.000 2.285 74 E HA -0.052 4.298 4.350 0.000 0.000 0.194 74 E C 2.048 178.694 176.600 0.077 0.000 0.997 74 E CA 1.026 57.472 56.400 0.076 0.000 0.845 74 E CB 0.071 29.797 29.700 0.044 0.000 0.782 74 E HN 0.628 nan 8.360 nan 0.000 0.491 75 K N 0.735 121.181 120.400 0.075 0.000 2.168 75 K HA -0.000 4.320 4.320 0.000 0.000 0.201 75 K C 0.830 177.468 176.600 0.063 0.000 1.049 75 K CA 0.772 57.093 56.287 0.057 0.000 0.974 75 K CB -0.446 nan 32.500 nan 0.000 0.792 75 K HN 0.025 nan 8.250 nan 0.000 0.463 76 D N 2.041 122.491 120.400 0.084 0.000 2.533 76 D HA 0.026 4.666 4.640 0.000 0.000 0.236 76 D C -0.529 175.800 176.300 0.048 0.000 1.137 76 D CA 0.349 54.366 54.000 0.028 0.000 0.867 76 D CB 0.792 41.641 40.800 0.081 0.000 1.170 76 D HN 0.296 nan 8.370 nan 0.000 0.474 77 E N 2.516 122.672 120.200 -0.074 0.000 2.081 77 E HA 0.148 4.498 4.350 0.000 0.000 0.281 77 E C -0.589 175.963 176.600 -0.080 0.000 0.986 77 E CA -0.360 56.040 56.400 -0.001 0.000 0.796 77 E CB 0.508 30.201 29.700 -0.012 0.000 1.085 77 E HN 0.330 nan 8.360 nan 0.000 0.398 78 Y N 0.694 121.146 120.300 0.253 0.000 2.457 78 Y HA 0.621 5.171 4.550 0.000 0.000 0.333 78 Y C 0.530 176.535 175.900 0.174 0.000 1.119 78 Y CA -0.564 57.655 58.100 0.198 0.000 1.143 78 Y CB 1.915 40.495 38.460 0.201 0.000 1.230 78 Y HN 0.511 nan 8.280 nan 0.000 0.469 79 A N 0.552 123.522 122.820 0.249 0.000 2.599 79 A HA 0.664 4.985 4.320 0.000 0.000 0.290 79 A C -1.899 175.736 177.584 0.085 0.000 1.101 79 A CA -0.721 51.411 52.037 0.158 0.000 0.674 79 A CB 1.073 20.135 19.000 0.102 0.000 1.277 79 A HN 0.795 nan 8.150 nan 0.000 0.419 80 c N 0.869 119.502 118.600 0.055 0.000 2.408 80 c HA 0.830 5.400 4.570 0.000 0.000 0.321 80 c C -0.214 173.864 174.090 -0.020 0.000 1.245 80 c CA -0.510 55.819 56.329 0.000 0.000 1.523 80 c CB 0.655 43.167 42.510 0.004 0.000 2.178 80 c HN 0.817 nan 8.230 nan 0.000 0.488 81 R N 4.931 125.396 120.500 -0.058 0.000 2.437 81 R HA 0.745 5.085 4.340 0.000 0.000 0.310 81 R C -1.744 174.489 176.300 -0.112 0.000 0.955 81 R CA -0.238 55.824 56.100 -0.063 0.000 0.851 81 R CB 1.556 31.826 30.300 -0.051 0.000 1.161 81 R HN 0.653 nan 8.270 nan 0.000 0.446 82 V N 4.102 123.954 119.914 -0.103 0.000 2.680 82 V HA 0.420 4.540 4.120 0.000 0.000 0.309 82 V C -0.493 175.540 176.094 -0.102 0.000 1.052 82 V CA -0.924 61.289 62.300 -0.144 0.000 0.908 82 V CB 2.061 33.784 31.823 -0.166 0.000 1.001 82 V HN 0.715 nan 8.190 nan 0.000 0.431 83 N N 2.017 120.654 118.700 -0.105 0.000 2.225 83 N HA 0.564 5.304 4.740 0.000 0.000 0.298 83 N C -1.347 174.182 175.510 0.032 0.000 1.076 83 N CA -0.443 52.585 53.050 -0.037 0.000 0.792 83 N CB 1.814 40.278 38.487 -0.039 0.000 1.498 83 N HN 0.930 nan 8.380 nan 0.000 0.474 84 H N 1.291 120.315 119.070 -0.076 0.000 3.037 84 H HA 0.131 4.687 4.556 0.000 0.000 0.336 84 H C 0.017 175.339 175.328 -0.010 0.000 1.323 84 H CA -0.473 55.544 56.048 -0.052 0.000 1.159 84 H CB 1.559 31.279 29.762 -0.070 0.000 1.882 84 H HN 0.266 nan 8.280 nan 0.000 0.535 85 V N 2.808 122.486 119.914 -0.392 0.000 2.380 85 V HA -0.229 3.891 4.120 0.000 0.000 0.251 85 V C 2.092 178.149 176.094 -0.062 0.000 1.063 85 V CA 3.178 65.345 62.300 -0.223 0.000 1.055 85 V CB -0.694 30.970 31.823 -0.265 0.000 0.657 85 V HN 0.895 nan 8.190 nan 0.000 0.455 86 T N -1.758 112.836 114.554 0.067 0.000 3.163 86 T HA 0.139 4.489 4.350 0.000 0.000 0.260 86 T C 0.422 175.198 174.700 0.126 0.000 1.156 86 T CA 0.272 62.471 62.100 0.164 0.000 1.072 86 T CB -0.637 68.415 68.868 0.306 0.000 0.937 86 T HN 0.403 nan 8.240 nan 0.000 0.528 87 L N 2.054 123.337 121.223 0.100 0.000 2.325 87 L HA 0.388 4.728 4.340 0.000 0.000 0.281 87 L C 1.642 178.531 176.870 0.032 0.000 1.004 87 L CA -0.762 54.115 54.840 0.062 0.000 0.823 87 L CB 1.831 43.924 42.059 0.058 0.000 1.236 87 L HN 0.160 nan 8.230 nan 0.000 0.415 88 S N 2.339 118.055 115.700 0.025 0.000 2.380 88 S HA -0.208 4.262 4.470 0.000 0.000 0.229 88 S C 0.506 175.111 174.600 0.009 0.000 1.043 88 S CA 1.100 59.309 58.200 0.015 0.000 1.038 88 S CB -0.340 62.868 63.200 0.014 0.000 0.872 88 S HN 0.771 nan 8.310 nan 0.000 0.456 89 Q N -0.169 119.636 119.800 0.009 0.000 2.482 89 Q HA 0.611 4.951 4.340 0.000 0.000 0.286 89 Q C -3.345 172.656 176.000 0.000 0.000 1.007 89 Q CA -2.726 53.078 55.803 0.002 0.000 0.801 89 Q CB 1.037 29.776 28.738 0.001 0.000 1.455 89 Q HN 0.016 nan 8.270 nan 0.000 0.398 90 P HA -0.061 nan 4.420 nan 0.000 0.266 90 P C -1.071 176.222 177.300 -0.011 0.000 1.193 90 P CA 0.106 63.197 63.100 -0.016 0.000 0.770 90 P CB 0.560 32.245 31.700 -0.026 0.000 0.836 91 K N 2.751 123.142 120.400 -0.016 0.000 2.159 91 K HA 0.498 4.818 4.320 0.000 0.000 0.266 91 K C -0.739 175.854 176.600 -0.011 0.000 0.975 91 K CA -0.491 55.791 56.287 -0.008 0.000 0.865 91 K CB 0.474 32.968 32.500 -0.009 0.000 1.087 91 K HN 0.340 nan 8.250 nan 0.000 0.446 92 I N 5.349 125.920 120.570 0.003 0.000 2.406 92 I HA 0.314 4.484 4.170 0.000 0.000 0.290 92 I C -0.869 175.265 176.117 0.030 0.000 0.999 92 I CA -1.344 59.962 61.300 0.010 0.000 1.124 92 I CB 1.839 39.847 38.000 0.013 0.000 1.289 92 I HN 0.478 nan 8.210 nan 0.000 0.441 93 V N 5.176 125.117 119.914 0.045 0.000 2.487 93 V HA 0.484 4.604 4.120 0.000 0.000 0.298 93 V C -0.394 175.764 176.094 0.107 0.000 1.028 93 V CA -0.710 61.633 62.300 0.071 0.000 0.860 93 V CB 1.663 33.533 31.823 0.079 0.000 0.991 93 V HN 0.684 nan 8.190 nan 0.000 0.427 94 K N 5.062 125.530 120.400 0.113 0.000 2.326 94 K HA 0.236 4.556 4.320 0.000 0.000 0.275 94 K C -0.546 176.195 176.600 0.234 0.000 1.018 94 K CA -0.134 56.248 56.287 0.157 0.000 0.962 94 K CB 0.794 33.358 32.500 0.106 0.000 0.953 94 K HN 0.827 nan 8.250 nan 0.000 0.475 95 W N 3.762 125.128 121.300 0.110 0.000 2.238 95 W HA 0.067 4.728 4.660 0.000 0.000 0.321 95 W C -0.502 176.095 176.519 0.130 0.000 1.293 95 W CA -0.087 57.331 57.345 0.121 0.000 1.204 95 W CB 0.552 30.092 29.460 0.133 0.000 1.167 95 W HN 0.483 nan 8.180 nan 0.000 0.553 96 D N 5.517 125.608 120.400 -0.515 0.000 2.421 96 D HA 0.135 4.775 4.640 0.000 0.000 0.254 96 D C 1.212 176.982 176.300 -0.882 0.000 1.238 96 D CA -0.605 53.054 54.000 -0.568 0.000 0.919 96 D CB 0.983 41.661 40.800 -0.203 0.000 1.152 96 D HN 0.653 nan 8.370 nan 0.000 0.552 97 R N 1.994 121.700 120.500 -1.323 0.000 2.332 97 R HA -0.130 4.210 4.340 0.000 0.000 0.239 97 R C 0.085 176.268 176.300 -0.194 0.000 1.160 97 R CA 0.955 56.576 56.100 -0.798 0.000 1.020 97 R CB -0.053 29.883 30.300 -0.608 0.000 0.859 97 R HN 0.147 nan 8.270 nan 0.000 0.478 98 D N 0.119 120.399 120.400 -0.200 0.000 2.355 98 D HA 0.140 4.781 4.640 0.000 0.000 0.218 98 D C 0.448 176.740 176.300 -0.012 0.000 1.004 98 D CA 0.796 54.753 54.000 -0.071 0.000 0.880 98 D CB 0.242 40.997 40.800 -0.076 0.000 0.911 98 D HN 0.311 nan 8.370 nan 0.000 0.528 99 M N 0.000 119.608 119.600 0.014 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.345 55.300 0.075 0.000 0.988 99 M CB 0.000 32.631 32.600 0.052 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411