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_D 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 0.000 176.131 176.117 0.023 0.000 1.063 1 I CA 0.000 61.277 61.300 -0.038 0.000 1.566 1 I CB 0.000 37.931 38.000 -0.115 0.000 1.214 2 Q N 4.708 124.557 119.800 0.082 0.000 2.337 2 Q HA 0.646 4.986 4.340 0.000 0.000 0.270 2 Q C -0.929 175.186 176.000 0.191 0.000 1.043 2 Q CA -0.837 55.076 55.803 0.184 0.000 0.794 2 Q CB 3.407 32.251 28.738 0.177 0.000 1.281 2 Q HN 0.425 nan 8.270 nan 0.000 0.446 3 R N 1.226 121.888 120.500 0.270 0.000 2.439 3 R HA 0.419 4.759 4.340 0.000 0.000 0.310 3 R C -0.734 175.682 176.300 0.193 0.000 0.955 3 R CA -0.557 55.669 56.100 0.211 0.000 0.853 3 R CB 1.732 32.158 30.300 0.211 0.000 1.171 3 R HN 0.525 nan 8.270 nan 0.000 0.449 4 T N 3.716 118.343 114.554 0.122 0.000 2.919 4 T HA 0.175 4.525 4.350 0.000 0.000 0.302 4 T C -1.984 172.725 174.700 0.015 0.000 1.031 4 T CA -1.291 60.829 62.100 0.035 0.000 1.127 4 T CB 0.606 69.503 68.868 0.050 0.000 0.952 4 T HN 0.345 nan 8.240 nan 0.000 0.540 5 P HA 0.212 nan 4.420 nan 0.000 0.271 5 P C -0.690 176.621 177.300 0.019 0.000 1.216 5 P CA -0.421 62.647 63.100 -0.053 0.000 0.771 5 P CB 0.713 32.177 31.700 -0.393 0.000 0.864 6 K N 3.304 123.764 120.400 0.100 0.000 2.183 6 K HA 0.521 4.841 4.320 0.000 0.000 0.274 6 K C 0.064 176.735 176.600 0.118 0.000 1.009 6 K CA -0.649 55.704 56.287 0.110 0.000 0.888 6 K CB 0.974 33.559 32.500 0.142 0.000 1.078 6 K HN 0.451 nan 8.250 nan 0.000 0.459 7 I N 1.836 122.475 120.570 0.115 0.000 2.693 7 I HA 0.300 4.470 4.170 0.000 0.000 0.303 7 I C -0.399 175.843 176.117 0.208 0.000 1.025 7 I CA -0.856 60.526 61.300 0.136 0.000 1.086 7 I CB 1.890 39.937 38.000 0.077 0.000 1.268 7 I HN 0.373 nan 8.210 nan 0.000 0.440 8 Q N 4.063 124.038 119.800 0.291 0.000 2.280 8 Q HA 0.449 4.789 4.340 0.000 0.000 0.259 8 Q C -1.640 174.604 176.000 0.407 0.000 0.964 8 Q CA -0.582 55.447 55.803 0.376 0.000 0.844 8 Q CB 3.247 32.270 28.738 0.475 0.000 1.334 8 Q HN 0.434 nan 8.270 nan 0.000 0.423 9 V N 3.215 123.338 119.914 0.348 0.000 2.483 9 V HA 0.720 4.840 4.120 0.000 0.000 0.295 9 V C -0.753 175.601 176.094 0.434 0.000 1.035 9 V CA -0.604 61.835 62.300 0.233 0.000 0.896 9 V CB 0.482 32.454 31.823 0.249 0.000 0.986 9 V HN 0.773 nan 8.190 nan 0.000 0.447 10 Y N 1.096 121.481 120.300 0.141 0.000 2.687 10 Y HA 0.662 5.212 4.550 0.000 0.000 0.338 10 Y C -0.377 175.513 175.900 -0.017 0.000 1.189 10 Y CA -1.121 57.113 58.100 0.222 0.000 1.097 10 Y CB 0.540 39.117 38.460 0.195 0.000 1.342 10 Y HN 0.584 nan 8.280 nan 0.000 0.461 11 S N 0.947 116.812 115.700 0.274 0.000 2.652 11 S HA 0.438 4.907 4.470 0.000 0.000 0.270 11 S C 0.795 175.523 174.600 0.213 0.000 1.243 11 S CA -0.417 57.843 58.200 0.100 0.000 0.999 11 S CB 2.091 65.442 63.200 0.251 0.000 0.973 11 S HN 0.942 nan 8.310 nan 0.000 0.544 12 R N 0.402 120.946 120.500 0.074 0.000 2.066 12 R HA -0.013 4.327 4.340 0.000 0.000 0.232 12 R C 0.186 176.380 176.300 -0.177 0.000 1.131 12 R CA 1.475 57.504 56.100 -0.120 0.000 0.955 12 R CB -0.136 29.959 30.300 -0.342 0.000 0.851 12 R HN 0.758 nan 8.270 nan 0.000 0.432 13 H N -1.159 118.024 119.070 0.189 0.000 2.670 13 H HA 0.389 4.945 4.556 -0.000 0.000 0.361 13 H C -2.334 173.096 175.328 0.170 0.000 1.169 13 H CA -3.049 53.087 56.048 0.147 0.000 1.198 13 H CB 1.143 30.977 29.762 0.120 0.000 1.700 13 H HN -0.039 nan 8.280 nan 0.000 0.542 14 P HA 0.045 nan 4.420 nan 0.000 0.268 14 P C -0.537 176.903 177.300 0.234 0.000 1.204 14 P CA -0.067 63.173 63.100 0.232 0.000 0.768 14 P CB 0.389 32.180 31.700 0.152 0.000 0.842 15 A N 3.184 126.192 122.820 0.313 0.000 2.573 15 A HA 0.018 4.338 4.320 0.000 0.000 0.250 15 A C 0.469 178.148 177.584 0.159 0.000 1.049 15 A CA 0.694 52.928 52.037 0.329 0.000 0.767 15 A CB -0.727 18.587 19.000 0.522 0.000 0.965 15 A HN 0.559 nan 8.150 nan 0.000 0.514 16 E N 3.474 123.721 120.200 0.078 0.000 2.675 16 E HA 0.167 4.517 4.350 0.000 0.000 0.236 16 E C -0.639 175.957 176.600 -0.006 0.000 1.059 16 E CA -0.621 55.799 56.400 0.032 0.000 0.775 16 E CB 0.038 29.747 29.700 0.014 0.000 1.356 16 E HN 0.713 nan 8.360 nan 0.000 0.403 17 N N 2.566 121.274 118.700 0.014 0.000 1.960 17 N HA -0.142 4.598 4.740 0.000 0.000 0.299 17 N C 1.166 176.662 175.510 -0.024 0.000 1.267 17 N CA 2.039 55.090 53.050 0.001 0.000 0.802 17 N CB 0.646 39.145 38.487 0.020 0.000 1.031 17 N HN 0.907 nan 8.380 nan 0.000 0.490 18 G N -0.341 108.433 108.800 -0.044 0.000 2.377 18 G HA2 -0.351 3.609 3.960 0.000 0.000 0.250 18 G HA3 -0.351 3.609 3.960 0.000 0.000 0.250 18 G C 0.328 175.190 174.900 -0.063 0.000 1.039 18 G CA 1.095 46.169 45.100 -0.044 0.000 0.625 18 G HN 0.955 nan 8.290 nan 0.000 0.526 19 K N 1.032 121.389 120.400 -0.072 0.000 2.276 19 K HA 0.814 5.134 4.320 0.000 0.000 0.285 19 K C 0.700 177.225 176.600 -0.125 0.000 1.062 19 K CA 0.805 57.047 56.287 -0.075 0.000 0.918 19 K CB 0.920 33.392 32.500 -0.047 0.000 1.055 19 K HN 1.691 nan 8.250 nan 0.000 0.477 20 S N 2.307 117.940 115.700 -0.113 0.000 2.550 20 S HA 0.095 4.565 4.470 0.000 0.000 0.285 20 S C 0.247 174.776 174.600 -0.119 0.000 1.326 20 S CA 0.407 58.518 58.200 -0.147 0.000 1.037 20 S CB 0.155 63.291 63.200 -0.108 0.000 0.838 20 S HN 0.930 nan 8.310 nan 0.000 0.519 21 N N 0.468 119.060 118.700 -0.180 0.000 3.575 21 N HA 0.508 5.248 4.740 0.000 0.000 0.343 21 N C -2.223 173.195 175.510 -0.153 0.000 1.574 21 N CA -0.485 52.553 53.050 -0.021 0.000 0.832 21 N CB 0.399 38.882 38.487 -0.006 0.000 2.151 21 N HN 0.547 nan 8.380 nan 0.000 0.552 22 F N 0.974 121.064 119.950 0.234 0.000 2.588 22 F HA 0.456 4.983 4.527 -0.000 0.000 0.318 22 F C -0.517 175.207 175.800 -0.128 0.000 1.155 22 F CA -0.615 57.441 58.000 0.093 0.000 0.967 22 F CB 1.421 40.412 39.000 -0.015 0.000 1.236 22 F HN 0.269 nan 8.300 nan 0.000 0.455 23 L N 5.001 125.999 121.223 -0.375 0.000 2.334 23 L HA 0.588 4.928 4.340 0.000 0.000 0.277 23 L C -0.960 175.641 176.870 -0.448 0.000 1.075 23 L CA -0.104 54.174 54.840 -0.936 0.000 0.804 23 L CB 0.652 41.739 42.059 -1.621 0.000 1.174 23 L HN 0.491 nan 8.230 nan 0.000 0.438 24 N N 3.246 121.610 118.700 -0.561 0.000 2.249 24 N HA 0.383 5.123 4.740 0.000 0.000 0.296 24 N C -1.645 173.602 175.510 -0.438 0.000 1.051 24 N CA -0.312 52.428 53.050 -0.516 0.000 0.815 24 N CB 1.824 39.704 38.487 -1.012 0.000 1.487 24 N HN 0.630 nan 8.380 nan 0.000 0.475 25 c N 2.899 121.425 118.600 -0.124 0.000 2.340 25 c HA 0.532 5.102 4.570 0.000 0.000 0.323 25 c C -1.106 173.102 174.090 0.197 0.000 1.260 25 c CA -0.666 55.680 56.329 0.028 0.000 1.464 25 c CB -0.909 41.634 42.510 0.055 0.000 2.156 25 c HN 0.717 nan 8.230 nan 0.000 0.476 26 Y N 6.522 126.905 120.300 0.138 0.000 2.338 26 Y HA 0.580 5.130 4.550 0.000 0.000 0.328 26 Y C -0.280 175.775 175.900 0.257 0.000 0.965 26 Y CA -0.642 57.603 58.100 0.241 0.000 1.208 26 Y CB 1.253 39.925 38.460 0.352 0.000 1.132 26 Y HN 0.662 nan 8.280 nan 0.000 0.469 27 V N 3.514 123.348 119.914 -0.133 0.000 2.483 27 V HA 0.952 5.072 4.120 0.000 0.000 0.295 27 V C -0.471 175.645 176.094 0.037 0.000 1.035 27 V CA -0.035 62.252 62.300 -0.021 0.000 0.896 27 V CB 0.888 32.702 31.823 -0.015 0.000 0.986 27 V HN 0.855 nan 8.190 nan 0.000 0.447 28 S N 1.803 117.622 115.700 0.199 0.000 2.671 28 S HA 0.812 5.282 4.470 0.000 0.000 0.277 28 S C 0.649 175.449 174.600 0.335 0.000 1.165 28 S CA -0.059 58.297 58.200 0.260 0.000 0.822 28 S CB 1.095 64.370 63.200 0.124 0.000 1.150 28 S HN 2.640 nan 8.310 nan 0.000 0.479 29 G N 0.507 109.420 108.800 0.189 0.000 2.258 29 G HA2 -0.203 3.757 3.960 0.000 0.000 0.274 29 G HA3 -0.203 3.757 3.960 0.000 0.000 0.274 29 G C -0.230 174.790 174.900 0.199 0.000 1.021 29 G CA 0.845 46.034 45.100 0.148 0.000 0.798 29 G HN 1.627 nan 8.290 nan 0.000 0.507 30 F N -1.177 118.833 119.950 0.100 0.000 2.470 30 F HA 0.898 5.425 4.527 -0.000 0.000 0.329 30 F C 0.041 176.002 175.800 0.268 0.000 1.072 30 F CA -2.031 56.008 58.000 0.065 0.000 0.989 30 F CB 1.548 40.438 39.000 -0.184 0.000 1.193 30 F HN 0.157 nan 8.300 nan 0.000 0.481 31 H N 1.943 121.295 119.070 0.470 0.000 3.099 31 H HA 0.344 4.900 4.556 0.000 0.000 0.342 31 H C -3.098 172.537 175.328 0.511 0.000 1.054 31 H CA -1.536 54.791 56.048 0.466 0.000 1.328 31 H CB 3.175 33.079 29.762 0.236 0.000 1.876 31 H HN 0.517 nan 8.280 nan 0.000 0.495 32 P HA 0.075 nan 4.420 nan 0.000 0.278 32 P C 0.581 178.054 177.300 0.288 0.000 1.266 32 P CA -0.390 62.845 63.100 0.226 0.000 0.807 32 P CB 1.062 32.856 31.700 0.156 0.000 1.094 33 S N -1.777 113.842 115.700 -0.134 0.000 2.584 33 S HA -0.075 4.395 4.470 0.000 0.000 0.240 33 S C 0.435 175.043 174.600 0.012 0.000 0.975 33 S CA 0.410 58.439 58.200 -0.285 0.000 0.949 33 S CB -0.980 61.577 63.200 -1.072 0.000 0.761 33 S HN 0.392 nan 8.310 nan 0.000 0.536 34 D N 1.401 121.819 120.400 0.029 0.000 2.317 34 D HA 0.486 5.126 4.640 0.000 0.000 0.252 34 D C -0.536 175.784 176.300 0.034 0.000 1.174 34 D CA 0.170 54.161 54.000 -0.015 0.000 0.866 34 D CB 1.183 41.938 40.800 -0.075 0.000 1.127 34 D HN 0.315 nan 8.370 nan 0.000 0.467 35 I N 1.055 121.618 120.570 -0.012 0.000 2.775 35 I HA 0.121 4.291 4.170 0.000 0.000 0.295 35 I C -1.235 174.810 176.117 -0.120 0.000 1.287 35 I CA -0.588 60.667 61.300 -0.074 0.000 1.029 35 I CB 2.529 40.368 38.000 -0.269 0.000 1.282 35 I HN 0.126 nan 8.210 nan 0.000 0.426 36 E N 5.726 125.837 120.200 -0.149 0.000 2.145 36 E HA 0.588 4.938 4.350 0.000 0.000 0.270 36 E C -1.553 174.880 176.600 -0.278 0.000 0.906 36 E CA -0.651 55.641 56.400 -0.181 0.000 0.761 36 E CB 2.388 32.014 29.700 -0.124 0.000 1.116 36 E HN 0.278 nan 8.360 nan 0.000 0.408 37 V N 3.884 123.530 119.914 -0.446 0.000 2.525 37 V HA 0.312 4.432 4.120 0.000 0.000 0.299 37 V C -0.741 175.046 176.094 -0.512 0.000 1.034 37 V CA -0.932 61.011 62.300 -0.595 0.000 0.863 37 V CB 1.943 33.104 31.823 -1.103 0.000 0.999 37 V HN 0.641 nan 8.190 nan 0.000 0.423 38 D N 4.409 124.638 120.400 -0.285 0.000 2.498 38 D HA 0.521 5.161 4.640 0.000 0.000 0.247 38 D C -0.704 175.532 176.300 -0.107 0.000 1.070 38 D CA -0.362 53.537 54.000 -0.169 0.000 0.842 38 D CB 3.123 43.858 40.800 -0.109 0.000 1.361 38 D HN 0.325 nan 8.370 nan 0.000 0.484 39 L N 2.394 123.576 121.223 -0.069 0.000 2.276 39 L HA 0.398 4.738 4.340 0.000 0.000 0.286 39 L C -0.144 176.729 176.870 0.004 0.000 1.061 39 L CA -0.493 54.328 54.840 -0.030 0.000 0.807 39 L CB 0.804 42.839 42.059 -0.039 0.000 1.177 39 L HN 0.161 nan 8.230 nan 0.000 0.429 40 L N 4.501 125.745 121.223 0.035 0.000 2.334 40 L HA 0.496 4.836 4.340 0.000 0.000 0.276 40 L C -0.097 176.788 176.870 0.025 0.000 1.014 40 L CA -0.564 54.290 54.840 0.023 0.000 0.815 40 L CB 1.904 43.969 42.059 0.011 0.000 1.268 40 L HN 0.509 nan 8.230 nan 0.000 0.428 41 K N 3.441 123.796 120.400 -0.075 0.000 2.530 41 K HA 0.299 4.619 4.320 0.000 0.000 0.230 41 K C -0.616 175.847 176.600 -0.230 0.000 1.002 41 K CA -0.359 55.743 56.287 -0.307 0.000 1.014 41 K CB 0.267 32.626 32.500 -0.235 0.000 1.286 41 K HN 0.712 nan 8.250 nan 0.000 0.480 42 N N 2.919 121.483 118.700 -0.226 0.000 2.746 42 N HA -0.215 4.525 4.740 0.000 0.000 0.250 42 N C 0.525 175.993 175.510 -0.070 0.000 1.055 42 N CA 0.635 53.610 53.050 -0.124 0.000 0.699 42 N CB -0.881 37.535 38.487 -0.119 0.000 0.919 42 N HN 1.032 nan 8.380 nan 0.000 0.548 43 G N -0.668 108.102 108.800 -0.050 0.000 2.377 43 G HA2 -0.414 3.546 3.960 0.000 0.000 0.250 43 G HA3 -0.414 3.546 3.960 0.000 0.000 0.250 43 G C 0.033 174.914 174.900 -0.032 0.000 1.039 43 G CA 0.805 45.887 45.100 -0.030 0.000 0.625 43 G HN 0.623 nan 8.290 nan 0.000 0.526 44 E N 1.031 121.206 120.200 -0.043 0.000 2.373 44 E HA 0.447 4.797 4.350 0.000 0.000 0.263 44 E C 0.842 177.427 176.600 -0.025 0.000 1.073 44 E CA -0.670 55.711 56.400 -0.032 0.000 0.894 44 E CB 0.309 29.990 29.700 -0.032 0.000 1.008 44 E HN 0.582 nan 8.360 nan 0.000 0.420 45 R N 3.586 124.074 120.500 -0.020 0.000 2.221 45 R HA 0.303 4.643 4.340 0.000 0.000 0.327 45 R C -0.436 175.860 176.300 -0.008 0.000 1.033 45 R CA -0.461 55.629 56.100 -0.017 0.000 0.887 45 R CB 0.211 30.497 30.300 -0.025 0.000 1.057 45 R HN 0.341 nan 8.270 nan 0.000 0.455 46 I N 3.414 123.986 120.570 0.002 0.000 2.598 46 I HA -0.037 4.133 4.170 0.000 0.000 0.284 46 I C 0.776 176.895 176.117 0.003 0.000 1.140 46 I CA 0.460 61.769 61.300 0.015 0.000 1.420 46 I CB 0.375 38.396 38.000 0.034 0.000 1.387 46 I HN 0.648 nan 8.210 nan 0.000 0.553 47 E N 5.160 125.363 120.200 0.005 0.000 2.359 47 E HA 0.229 4.579 4.350 0.000 0.000 0.255 47 E C 0.087 176.685 176.600 -0.005 0.000 1.191 47 E CA -0.828 55.572 56.400 -0.000 0.000 0.952 47 E CB 0.452 30.152 29.700 0.000 0.000 1.152 47 E HN 0.314 nan 8.360 nan 0.000 0.496 48 K N -0.885 119.509 120.400 -0.009 0.000 3.069 48 K HA -0.157 4.163 4.320 0.000 0.000 0.267 48 K C -0.528 176.042 176.600 -0.050 0.000 1.082 48 K CA 0.178 56.451 56.287 -0.023 0.000 0.782 48 K CB -1.979 30.511 32.500 -0.017 0.000 1.230 48 K HN 0.187 nan 8.250 nan 0.000 0.488 49 V N 0.206 120.094 119.914 -0.044 0.000 3.264 49 V HA 0.202 4.322 4.120 0.000 0.000 0.304 49 V C 0.898 176.894 176.094 -0.162 0.000 1.086 49 V CA 0.022 62.273 62.300 -0.081 0.000 1.090 49 V CB 1.428 33.256 31.823 0.008 0.000 1.112 49 V HN 0.318 nan 8.190 nan 0.000 0.472 50 E N -0.679 119.299 120.200 -0.369 0.000 2.433 50 E HA 0.667 5.017 4.350 0.000 0.000 0.273 50 E C -1.565 174.752 176.600 -0.471 0.000 0.950 50 E CA -0.685 55.402 56.400 -0.521 0.000 0.796 50 E CB 2.410 31.655 29.700 -0.759 0.000 1.330 50 E HN 0.980 nan 8.360 nan 0.000 0.455 51 H N -2.275 116.640 119.070 -0.259 0.000 2.942 51 H HA 0.645 5.201 4.556 -0.000 0.000 0.316 51 H C -0.992 174.305 175.328 -0.050 0.000 1.323 51 H CA -0.964 54.910 56.048 -0.289 0.000 1.144 51 H CB 0.545 29.711 29.762 -0.993 0.000 1.866 51 H HN 0.396 nan 8.280 nan 0.000 0.545 52 S N -0.625 115.158 115.700 0.139 0.000 2.713 52 S HA 0.321 4.791 4.470 0.000 0.000 0.277 52 S C -0.617 174.091 174.600 0.179 0.000 1.168 52 S CA -0.966 57.310 58.200 0.127 0.000 0.994 52 S CB 0.619 63.892 63.200 0.121 0.000 1.054 52 S HN 0.635 nan 8.310 nan 0.000 0.555 53 D N 1.168 121.624 120.400 0.094 0.000 2.317 53 D HA 0.249 4.889 4.640 0.000 0.000 0.252 53 D C 0.002 176.318 176.300 0.027 0.000 1.174 53 D CA -0.361 53.681 54.000 0.071 0.000 0.866 53 D CB 0.541 41.364 40.800 0.039 0.000 1.127 53 D HN 0.443 nan 8.370 nan 0.000 0.467 54 L N 2.446 123.675 121.223 0.010 0.000 2.678 54 L HA -0.037 4.303 4.340 0.000 0.000 0.285 54 L C 0.129 176.968 176.870 -0.051 0.000 1.233 54 L CA 1.160 55.975 54.840 -0.041 0.000 0.920 54 L CB 0.106 42.126 42.059 -0.066 0.000 1.176 54 L HN 0.276 nan 8.230 nan 0.000 0.495 55 S N 3.699 119.278 115.700 -0.202 0.000 2.579 55 S HA 0.812 5.282 4.470 0.000 0.000 0.272 55 S C -0.899 173.394 174.600 -0.512 0.000 1.141 55 S CA -0.614 57.369 58.200 -0.363 0.000 0.843 55 S CB 0.789 63.696 63.200 -0.488 0.000 1.122 55 S HN 0.520 nan 8.310 nan 0.000 0.468 56 F N 0.760 120.513 119.950 -0.328 0.000 2.654 56 F HA 0.920 5.447 4.527 -0.000 0.000 0.334 56 F C 0.229 176.001 175.800 -0.046 0.000 1.078 56 F CA -0.829 56.982 58.000 -0.315 0.000 0.986 56 F CB 0.790 39.537 39.000 -0.422 0.000 1.362 56 F HN 0.565 nan 8.300 nan 0.000 0.498 57 S N -0.428 115.415 115.700 0.237 0.000 2.753 57 S HA 0.389 4.859 4.470 0.000 0.000 0.302 57 S C 0.685 175.289 174.600 0.007 0.000 1.104 57 S CA -0.759 57.525 58.200 0.140 0.000 0.968 57 S CB 1.379 64.679 63.200 0.166 0.000 1.278 57 S HN 0.806 nan 8.310 nan 0.000 0.549 58 K N 0.699 121.037 120.400 -0.104 0.000 2.209 58 K HA -0.130 4.190 4.320 0.000 0.000 0.204 58 K C 0.628 176.956 176.600 -0.454 0.000 1.048 58 K CA 1.736 57.861 56.287 -0.270 0.000 0.940 58 K CB -0.467 31.921 32.500 -0.187 0.000 0.729 58 K HN 0.789 nan 8.250 nan 0.000 0.451 59 D N -1.799 118.450 120.400 -0.252 0.000 2.370 59 D HA -0.090 4.550 4.640 0.000 0.000 0.230 59 D C -0.283 176.003 176.300 -0.023 0.000 1.143 59 D CA -0.226 53.665 54.000 -0.180 0.000 0.834 59 D CB -0.699 40.078 40.800 -0.038 0.000 0.944 59 D HN 0.300 nan 8.370 nan 0.000 0.504 60 W N 0.500 121.786 121.300 -0.023 0.000 2.902 60 W HA -0.302 4.358 4.660 0.000 0.000 0.278 60 W C 0.625 176.956 176.519 -0.314 0.000 1.066 60 W CA 0.493 57.724 57.345 -0.191 0.000 0.570 60 W CB -2.541 26.752 29.460 -0.278 0.000 2.092 60 W HN 0.231 nan 8.180 nan 0.000 1.423 61 S N 0.325 116.030 115.700 0.009 0.000 2.585 61 S HA 0.612 5.082 4.470 0.000 0.000 0.273 61 S C -0.153 174.248 174.600 -0.331 0.000 1.339 61 S CA -0.599 57.534 58.200 -0.112 0.000 1.028 61 S CB 0.929 64.145 63.200 0.027 0.000 0.906 61 S HN 0.071 nan 8.310 nan 0.000 0.528 62 F N 1.302 121.035 119.950 -0.361 0.000 2.408 62 F HA 0.636 5.163 4.527 0.000 0.000 0.325 62 F C 0.048 175.445 175.800 -0.671 0.000 1.082 62 F CA -0.711 56.920 58.000 -0.615 0.000 1.032 62 F CB 1.102 39.520 39.000 -0.970 0.000 1.259 62 F HN 0.761 nan 8.300 nan 0.000 0.503 63 Y N -0.531 119.682 120.300 -0.146 0.000 2.544 63 Y HA 0.846 5.396 4.550 0.000 0.000 0.342 63 Y C -2.064 173.865 175.900 0.048 0.000 1.062 63 Y CA -1.976 56.087 58.100 -0.062 0.000 1.023 63 Y CB 1.074 39.501 38.460 -0.056 0.000 1.308 63 Y HN 0.495 nan 8.280 nan 0.000 0.457 64 L N 3.243 124.606 121.223 0.232 0.000 2.465 64 L HA 0.597 4.937 4.340 0.000 0.000 0.257 64 L C -1.765 175.186 176.870 0.136 0.000 0.988 64 L CA -1.095 53.842 54.840 0.161 0.000 0.827 64 L CB 2.752 44.884 42.059 0.122 0.000 1.397 64 L HN 0.750 nan 8.230 nan 0.000 0.410 65 L N 1.427 122.731 121.223 0.135 0.000 2.349 65 L HA 0.562 4.902 4.340 0.000 0.000 0.278 65 L C -1.542 175.410 176.870 0.137 0.000 0.996 65 L CA 0.060 55.036 54.840 0.227 0.000 0.825 65 L CB 1.161 43.376 42.059 0.259 0.000 1.243 65 L HN 0.287 nan 8.230 nan 0.000 0.412 66 Y N 5.466 125.924 120.300 0.263 0.000 2.342 66 Y HA 0.645 5.195 4.550 -0.000 0.000 0.334 66 Y C -0.565 175.479 175.900 0.241 0.000 1.067 66 Y CA -0.036 58.202 58.100 0.230 0.000 1.128 66 Y CB 1.488 40.001 38.460 0.089 0.000 1.200 66 Y HN 0.611 nan 8.280 nan 0.000 0.464 67 Y N -0.781 119.567 120.300 0.081 0.000 2.656 67 Y HA 0.768 5.318 4.550 0.000 0.000 0.334 67 Y C -1.139 174.779 175.900 0.030 0.000 1.179 67 Y CA -1.392 56.704 58.100 -0.007 0.000 1.050 67 Y CB 1.630 40.056 38.460 -0.056 0.000 1.308 67 Y HN 0.533 nan 8.280 nan 0.000 0.456 68 T N 0.409 115.013 114.554 0.084 0.000 2.840 68 T HA 0.303 4.653 4.350 0.000 0.000 0.317 68 T C -1.841 172.941 174.700 0.138 0.000 1.401 68 T CA -0.658 61.472 62.100 0.051 0.000 1.028 68 T CB 1.698 70.534 68.868 -0.054 0.000 1.317 68 T HN 0.936 nan 8.240 nan 0.000 0.495 69 E N 2.255 122.490 120.200 0.058 0.000 2.316 69 E HA 0.536 4.886 4.350 0.000 0.000 0.275 69 E C -0.770 175.804 176.600 -0.044 0.000 1.029 69 E CA -0.405 55.822 56.400 -0.288 0.000 0.871 69 E CB 0.307 29.783 29.700 -0.373 0.000 1.022 69 E HN 0.430 nan 8.360 nan 0.000 0.418 70 F N 0.633 120.359 119.950 -0.373 0.000 2.745 70 F HA 0.559 5.086 4.527 -0.000 0.000 0.316 70 F C -1.521 174.126 175.800 -0.254 0.000 1.155 70 F CA -1.417 56.417 58.000 -0.277 0.000 0.937 70 F CB 1.113 39.886 39.000 -0.377 0.000 1.361 70 F HN 0.139 nan 8.300 nan 0.000 0.472 71 T N 3.148 117.425 114.554 -0.462 0.000 3.064 71 T HA 0.412 4.762 4.350 0.000 0.000 0.367 71 T C -2.844 171.503 174.700 -0.588 0.000 1.202 71 T CA -1.123 60.627 62.100 -0.584 0.000 1.133 71 T CB 0.717 69.452 68.868 -0.222 0.000 1.074 71 T HN 0.502 nan 8.240 nan 0.000 0.519 72 P HA 0.097 nan 4.420 nan 0.000 0.268 72 P C -0.289 177.013 177.300 0.003 0.000 1.189 72 P CA 0.261 63.166 63.100 -0.324 0.000 0.771 72 P CB 0.559 32.187 31.700 -0.120 0.000 0.822 73 T N 0.252 114.920 114.554 0.189 0.000 2.868 73 T HA 0.098 4.448 4.350 0.000 0.000 0.306 73 T C 0.832 175.621 174.700 0.148 0.000 1.224 73 T CA -0.467 61.713 62.100 0.134 0.000 1.012 73 T CB 1.890 70.840 68.868 0.137 0.000 1.221 73 T HN 0.441 nan 8.240 nan 0.000 0.499 74 E N 0.817 121.070 120.200 0.088 0.000 2.208 74 E HA -0.088 4.262 4.350 0.000 0.000 0.193 74 E C 2.170 178.816 176.600 0.076 0.000 0.988 74 E CA 1.279 57.720 56.400 0.070 0.000 0.828 74 E CB 0.044 29.767 29.700 0.039 0.000 0.763 74 E HN 0.629 nan 8.360 nan 0.000 0.478 75 K N 0.991 121.437 120.400 0.077 0.000 2.021 75 K HA -0.039 4.281 4.320 0.000 0.000 0.205 75 K C 0.899 177.543 176.600 0.074 0.000 1.047 75 K CA 1.126 57.450 56.287 0.061 0.000 0.943 75 K CB -0.701 nan 32.500 nan 0.000 0.725 75 K HN 0.068 nan 8.250 nan 0.000 0.439 76 D N 1.981 122.444 120.400 0.105 0.000 2.531 76 D HA 0.020 4.660 4.640 0.000 0.000 0.239 76 D C -0.512 175.859 176.300 0.118 0.000 1.144 76 D CA 0.385 54.431 54.000 0.076 0.000 0.869 76 D CB 0.715 41.615 40.800 0.167 0.000 1.160 76 D HN 0.329 nan 8.370 nan 0.000 0.484 77 E N 2.244 122.425 120.200 -0.031 0.000 2.146 77 E HA 0.211 4.561 4.350 0.000 0.000 0.282 77 E C -0.665 175.925 176.600 -0.017 0.000 0.989 77 E CA -0.375 56.056 56.400 0.051 0.000 0.799 77 E CB 0.812 30.520 29.700 0.013 0.000 1.088 77 E HN 0.337 nan 8.360 nan 0.000 0.397 78 Y N 0.472 120.940 120.300 0.280 0.000 2.468 78 Y HA 0.650 5.200 4.550 -0.000 0.000 0.342 78 Y C 0.380 176.408 175.900 0.212 0.000 1.021 78 Y CA -0.633 57.611 58.100 0.240 0.000 1.079 78 Y CB 2.161 40.786 38.460 0.275 0.000 1.226 78 Y HN 0.565 nan 8.280 nan 0.000 0.460 79 A N 0.604 123.592 122.820 0.280 0.000 2.557 79 A HA 0.716 5.036 4.320 0.000 0.000 0.292 79 A C -1.897 175.743 177.584 0.092 0.000 1.139 79 A CA -0.729 51.414 52.037 0.177 0.000 0.665 79 A CB 1.108 20.180 19.000 0.120 0.000 1.285 79 A HN 0.812 nan 8.150 nan 0.000 0.433 80 c N 0.544 119.181 118.600 0.061 0.000 2.498 80 c HA 0.872 5.442 4.570 0.000 0.000 0.316 80 c C -0.386 173.697 174.090 -0.011 0.000 1.209 80 c CA -0.487 55.846 56.329 0.007 0.000 1.518 80 c CB 0.948 43.467 42.510 0.014 0.000 2.147 80 c HN 0.889 nan 8.230 nan 0.000 0.483 81 R N 4.695 125.165 120.500 -0.051 0.000 2.534 81 R HA 0.798 5.138 4.340 0.000 0.000 0.301 81 R C -2.015 174.223 176.300 -0.103 0.000 0.961 81 R CA -0.297 55.770 56.100 -0.056 0.000 0.871 81 R CB 1.810 32.081 30.300 -0.048 0.000 1.170 81 R HN 0.644 nan 8.270 nan 0.000 0.446 82 V N 4.017 123.876 119.914 -0.092 0.000 2.656 82 V HA 0.411 4.531 4.120 0.000 0.000 0.307 82 V C -0.643 175.393 176.094 -0.096 0.000 1.051 82 V CA -0.935 61.287 62.300 -0.130 0.000 0.893 82 V CB 2.131 33.870 31.823 -0.139 0.000 0.999 82 V HN 0.726 nan 8.190 nan 0.000 0.426 83 N N 2.344 120.981 118.700 -0.105 0.000 2.269 83 N HA 0.571 5.311 4.740 0.000 0.000 0.304 83 N C -1.374 174.147 175.510 0.018 0.000 1.072 83 N CA -0.399 52.623 53.050 -0.047 0.000 0.802 83 N CB 1.720 40.175 38.487 -0.053 0.000 1.348 83 N HN 0.901 nan 8.380 nan 0.000 0.484 84 H N 1.526 120.539 119.070 -0.094 0.000 3.094 84 H HA 0.080 4.636 4.556 0.000 0.000 0.335 84 H C 0.381 175.691 175.328 -0.030 0.000 1.254 84 H CA -0.424 55.576 56.048 -0.080 0.000 1.240 84 H CB 1.438 31.132 29.762 -0.114 0.000 1.936 84 H HN 0.281 nan 8.280 nan 0.000 0.536 85 V N 3.516 123.204 119.914 -0.376 0.000 2.277 85 V HA -0.311 3.809 4.120 0.000 0.000 0.253 85 V C 2.184 178.284 176.094 0.011 0.000 1.067 85 V CA 3.649 65.841 62.300 -0.181 0.000 1.047 85 V CB -0.778 30.909 31.823 -0.227 0.000 0.649 85 V HN 0.951 nan 8.190 nan 0.000 0.447 86 T N -1.512 113.159 114.554 0.194 0.000 3.052 86 T HA -0.018 4.332 4.350 0.000 0.000 0.270 86 T C 0.645 175.426 174.700 0.135 0.000 1.147 86 T CA 0.816 63.043 62.100 0.212 0.000 1.089 86 T CB -0.744 68.315 68.868 0.319 0.000 0.875 86 T HN 0.450 nan 8.240 nan 0.000 0.541 87 L N 2.579 123.871 121.223 0.115 0.000 2.277 87 L HA 0.342 4.682 4.340 0.000 0.000 0.284 87 L C 1.752 178.641 176.870 0.032 0.000 1.028 87 L CA -0.619 54.259 54.840 0.064 0.000 0.835 87 L CB 1.373 43.464 42.059 0.054 0.000 1.215 87 L HN 0.222 nan 8.230 nan 0.000 0.425 88 S N 2.723 118.439 115.700 0.027 0.000 2.390 88 S HA -0.252 4.218 4.470 0.000 0.000 0.234 88 S C 0.585 175.190 174.600 0.008 0.000 1.063 88 S CA 1.308 59.517 58.200 0.015 0.000 1.108 88 S CB -0.371 62.838 63.200 0.015 0.000 0.975 88 S HN 0.774 nan 8.310 nan 0.000 0.442 89 Q N -0.034 119.771 119.800 0.008 0.000 2.553 89 Q HA 0.643 4.983 4.340 0.000 0.000 0.293 89 Q C -3.343 172.656 176.000 -0.002 0.000 1.038 89 Q CA -2.838 52.965 55.803 0.000 0.000 0.777 89 Q CB 1.047 29.785 28.738 -0.000 0.000 1.487 89 Q HN 0.054 nan 8.270 nan 0.000 0.426 90 P HA -0.025 nan 4.420 nan 0.000 0.267 90 P C -1.136 176.157 177.300 -0.011 0.000 1.200 90 P CA 0.119 63.208 63.100 -0.018 0.000 0.772 90 P CB 0.603 32.286 31.700 -0.028 0.000 0.855 91 K N 2.492 122.883 120.400 -0.014 0.000 2.138 91 K HA 0.545 4.865 4.320 0.000 0.000 0.263 91 K C -0.765 175.832 176.600 -0.004 0.000 0.965 91 K CA -0.584 55.701 56.287 -0.004 0.000 0.868 91 K CB 0.581 33.080 32.500 -0.002 0.000 1.083 91 K HN 0.359 nan 8.250 nan 0.000 0.443 92 I N 5.263 125.839 120.570 0.009 0.000 2.447 92 I HA 0.255 4.425 4.170 0.000 0.000 0.287 92 I C -0.920 175.221 176.117 0.039 0.000 1.023 92 I CA -1.323 59.988 61.300 0.018 0.000 1.083 92 I CB 1.837 39.847 38.000 0.018 0.000 1.245 92 I HN 0.431 nan 8.210 nan 0.000 0.434 93 V N 4.309 124.256 119.914 0.055 0.000 2.444 93 V HA 0.510 4.630 4.120 0.000 0.000 0.294 93 V C -0.274 175.892 176.094 0.119 0.000 1.022 93 V CA -0.664 61.686 62.300 0.082 0.000 0.850 93 V CB 1.526 33.403 31.823 0.090 0.000 0.992 93 V HN 0.684 nan 8.190 nan 0.000 0.426 94 K N 4.776 125.252 120.400 0.126 0.000 2.326 94 K HA 0.238 4.558 4.320 0.000 0.000 0.275 94 K C -0.480 176.274 176.600 0.256 0.000 1.018 94 K CA -0.212 56.180 56.287 0.175 0.000 0.962 94 K CB 0.858 33.431 32.500 0.123 0.000 0.953 94 K HN 0.842 nan 8.250 nan 0.000 0.475 95 W N 3.413 124.787 121.300 0.122 0.000 2.190 95 W HA 0.053 4.713 4.660 0.000 0.000 0.330 95 W C -0.446 176.156 176.519 0.137 0.000 1.299 95 W CA -0.096 57.327 57.345 0.130 0.000 1.215 95 W CB 0.541 30.087 29.460 0.144 0.000 1.147 95 W HN 0.490 nan 8.180 nan 0.000 0.563 96 D N 5.399 125.500 120.400 -0.500 0.000 2.375 96 D HA 0.128 4.768 4.640 0.000 0.000 0.259 96 D C 1.355 177.166 176.300 -0.815 0.000 1.235 96 D CA -0.504 53.165 54.000 -0.552 0.000 0.924 96 D CB 0.609 41.302 40.800 -0.180 0.000 1.143 96 D HN 0.629 nan 8.370 nan 0.000 0.529 97 R N 1.397 121.067 120.500 -1.383 0.000 2.295 97 R HA -0.202 4.138 4.340 0.000 0.000 0.265 97 R C 0.089 176.297 176.300 -0.153 0.000 1.203 97 R CA 1.222 56.895 56.100 -0.711 0.000 1.023 97 R CB -0.303 29.680 30.300 -0.529 0.000 0.880 97 R HN 0.172 nan 8.270 nan 0.000 0.481 98 D N 0.116 120.412 120.400 -0.174 0.000 2.323 98 D HA 0.202 4.842 4.640 0.000 0.000 0.239 98 D C 0.288 176.584 176.300 -0.007 0.000 1.129 98 D CA 0.641 54.607 54.000 -0.057 0.000 0.865 98 D CB 0.211 40.974 40.800 -0.062 0.000 0.913 98 D HN 0.310 nan 8.370 nan 0.000 0.517 99 M N 0.000 119.622 119.600 0.036 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.352 55.300 0.087 0.000 0.988 99 M CB 0.000 32.639 32.600 0.065 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411