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 1t1z_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 0.000 176.134 176.117 0.029 0.000 1.063 1 I CA 0.000 61.277 61.300 -0.038 0.000 1.566 1 I CB 0.000 37.964 38.000 -0.060 0.000 1.214 2 Q N 1.129 120.981 119.800 0.086 0.000 2.387 2 Q HA 0.820 5.160 4.340 0.000 0.000 0.273 2 Q C -1.223 174.893 176.000 0.193 0.000 1.089 2 Q CA -1.038 54.880 55.803 0.193 0.000 0.824 2 Q CB 3.032 31.873 28.738 0.172 0.000 1.367 2 Q HN 0.541 nan 8.270 nan 0.000 0.443 3 R N 0.545 121.219 120.500 0.290 0.000 2.564 3 R HA 0.349 4.689 4.340 0.000 0.000 0.284 3 R C -1.047 175.388 176.300 0.224 0.000 1.031 3 R CA -0.540 55.691 56.100 0.217 0.000 0.904 3 R CB 2.388 32.803 30.300 0.192 0.000 1.199 3 R HN 0.492 nan 8.270 nan 0.000 0.443 4 T N 4.014 118.656 114.554 0.148 0.000 2.907 4 T HA 0.267 4.617 4.350 0.000 0.000 0.298 4 T C -2.113 172.606 174.700 0.031 0.000 1.017 4 T CA -1.537 60.612 62.100 0.083 0.000 1.118 4 T CB 0.709 69.629 68.868 0.085 0.000 0.948 4 T HN 0.310 nan 8.240 nan 0.000 0.531 5 P HA 0.190 nan 4.420 nan 0.000 0.268 5 P C -0.814 176.486 177.300 0.000 0.000 1.204 5 P CA -0.203 62.867 63.100 -0.050 0.000 0.768 5 P CB 0.616 32.110 31.700 -0.342 0.000 0.842 6 K N 2.969 123.399 120.400 0.051 0.000 2.118 6 K HA 0.612 4.932 4.320 0.000 0.000 0.267 6 K C 0.041 176.657 176.600 0.028 0.000 0.991 6 K CA -0.679 55.634 56.287 0.043 0.000 0.916 6 K CB 0.927 33.462 32.500 0.058 0.000 1.041 6 K HN 0.452 nan 8.250 nan 0.000 0.455 7 I N 1.632 122.232 120.570 0.051 0.000 2.619 7 I HA 0.226 4.396 4.170 0.000 0.000 0.292 7 I C -0.898 175.311 176.117 0.153 0.000 1.100 7 I CA -0.752 60.593 61.300 0.076 0.000 1.043 7 I CB 2.267 40.289 38.000 0.037 0.000 1.239 7 I HN 0.413 nan 8.210 nan 0.000 0.420 8 Q N 4.663 124.618 119.800 0.259 0.000 2.305 8 Q HA 0.609 4.949 4.340 0.000 0.000 0.271 8 Q C -1.558 174.732 176.000 0.483 0.000 1.046 8 Q CA -0.788 55.224 55.803 0.349 0.000 0.798 8 Q CB 3.632 32.581 28.738 0.351 0.000 1.286 8 Q HN 0.387 nan 8.270 nan 0.000 0.435 9 V N 3.621 123.798 119.914 0.439 0.000 2.448 9 V HA 0.653 4.773 4.120 0.000 0.000 0.295 9 V C -1.066 175.385 176.094 0.595 0.000 1.025 9 V CA -0.641 61.876 62.300 0.362 0.000 0.859 9 V CB 0.563 32.556 31.823 0.284 0.000 0.988 9 V HN 0.751 nan 8.190 nan 0.000 0.431 10 Y N 1.456 121.897 120.300 0.235 0.000 2.702 10 Y HA 0.721 5.271 4.550 0.000 0.000 0.336 10 Y C -0.343 175.608 175.900 0.086 0.000 1.203 10 Y CA -1.339 56.962 58.100 0.336 0.000 1.072 10 Y CB 0.828 39.432 38.460 0.240 0.000 1.327 10 Y HN 0.564 nan 8.280 nan 0.000 0.456 11 S N 1.178 117.071 115.700 0.321 0.000 2.616 11 S HA 0.421 4.891 4.470 0.000 0.000 0.277 11 S C 0.829 175.528 174.600 0.165 0.000 1.234 11 S CA -0.465 57.809 58.200 0.124 0.000 1.028 11 S CB 2.087 65.506 63.200 0.366 0.000 0.988 11 S HN 1.028 nan 8.310 nan 0.000 0.522 12 R N 0.835 121.353 120.500 0.030 0.000 2.075 12 R HA -0.038 4.302 4.340 0.000 0.000 0.232 12 R C -0.127 176.022 176.300 -0.252 0.000 1.126 12 R CA 1.245 57.248 56.100 -0.161 0.000 0.963 12 R CB -0.225 29.844 30.300 -0.386 0.000 0.858 12 R HN 0.865 nan 8.270 nan 0.000 0.435 13 H N -0.793 118.407 119.070 0.217 0.000 2.710 13 H HA 0.377 4.933 4.556 0.000 0.000 0.361 13 H C -2.390 173.049 175.328 0.186 0.000 1.175 13 H CA -2.549 53.602 56.048 0.171 0.000 1.206 13 H CB 1.197 31.047 29.762 0.147 0.000 1.750 13 H HN 0.014 nan 8.280 nan 0.000 0.553 14 P HA -0.011 nan 4.420 nan 0.000 0.261 14 P C -0.825 176.613 177.300 0.230 0.000 1.173 14 P CA 0.208 63.438 63.100 0.217 0.000 0.760 14 P CB 0.331 32.121 31.700 0.150 0.000 0.783 15 A N 3.871 126.854 122.820 0.272 0.000 2.492 15 A HA 0.166 4.486 4.320 0.000 0.000 0.254 15 A C 0.178 177.861 177.584 0.164 0.000 1.091 15 A CA 0.300 52.516 52.037 0.300 0.000 0.768 15 A CB -0.267 19.007 19.000 0.457 0.000 1.028 15 A HN 0.547 nan 8.150 nan 0.000 0.498 16 E N 2.653 122.915 120.200 0.104 0.000 2.302 16 E HA 0.131 4.481 4.350 0.000 0.000 0.263 16 E C -1.076 175.533 176.600 0.014 0.000 0.897 16 E CA -0.965 55.466 56.400 0.052 0.000 0.809 16 E CB 1.182 30.900 29.700 0.031 0.000 1.270 16 E HN 0.764 nan 8.360 nan 0.000 0.410 17 N N 1.029 119.748 118.700 0.031 0.000 2.353 17 N HA -0.028 4.712 4.740 0.000 0.000 0.248 17 N C 1.204 176.703 175.510 -0.019 0.000 1.240 17 N CA 1.626 54.685 53.050 0.015 0.000 0.862 17 N CB 0.768 39.277 38.487 0.036 0.000 1.086 17 N HN 0.940 nan 8.380 nan 0.000 0.453 18 G N 0.978 109.753 108.800 -0.042 0.000 2.245 18 G HA2 -0.324 3.636 3.960 0.000 0.000 0.264 18 G HA3 -0.324 3.636 3.960 0.000 0.000 0.264 18 G C -0.078 174.774 174.900 -0.079 0.000 0.985 18 G CA 0.347 45.416 45.100 -0.051 0.000 0.625 18 G HN 0.573 nan 8.290 nan 0.000 0.536 19 K N 1.478 121.819 120.400 -0.099 0.000 2.213 19 K HA 0.534 4.854 4.320 0.000 0.000 0.270 19 K C 0.281 176.769 176.600 -0.187 0.000 1.002 19 K CA -0.321 55.900 56.287 -0.111 0.000 0.868 19 K CB 1.470 33.927 32.500 -0.070 0.000 1.093 19 K HN 0.171 nan 8.250 nan 0.000 0.454 20 S N 2.530 118.120 115.700 -0.183 0.000 2.558 20 S HA -0.020 4.450 4.470 0.000 0.000 0.291 20 S C 0.209 174.654 174.600 -0.259 0.000 1.306 20 S CA -0.020 58.028 58.200 -0.253 0.000 1.056 20 S CB 0.097 63.176 63.200 -0.201 0.000 0.836 20 S HN 0.634 nan 8.310 nan 0.000 0.504 21 N N -0.103 118.367 118.700 -0.384 0.000 3.364 21 N HA 0.518 5.258 4.740 0.000 0.000 0.294 21 N C -2.100 173.238 175.510 -0.285 0.000 1.562 21 N CA -0.642 52.319 53.050 -0.147 0.000 0.862 21 N CB 0.868 39.283 38.487 -0.121 0.000 1.691 21 N HN 0.404 nan 8.380 nan 0.000 0.572 22 F N 0.998 121.118 119.950 0.283 0.000 2.539 22 F HA 0.483 5.010 4.527 0.000 0.000 0.318 22 F C -0.153 175.578 175.800 -0.115 0.000 1.135 22 F CA -0.749 57.337 58.000 0.143 0.000 0.915 22 F CB 1.584 40.593 39.000 0.013 0.000 1.176 22 F HN 0.193 nan 8.300 nan 0.000 0.440 23 L N 4.804 125.772 121.223 -0.425 0.000 2.264 23 L HA 0.549 4.889 4.340 0.000 0.000 0.289 23 L C -0.875 175.719 176.870 -0.459 0.000 1.044 23 L CA -0.183 54.090 54.840 -0.944 0.000 0.807 23 L CB 0.273 41.329 42.059 -1.670 0.000 1.192 23 L HN 0.466 nan 8.230 nan 0.000 0.425 24 N N 3.615 122.004 118.700 -0.519 0.000 2.370 24 N HA 0.464 5.204 4.740 0.000 0.000 0.303 24 N C -1.426 173.866 175.510 -0.365 0.000 1.103 24 N CA -0.341 52.443 53.050 -0.444 0.000 0.848 24 N CB 1.907 39.855 38.487 -0.897 0.000 1.235 24 N HN 0.643 nan 8.380 nan 0.000 0.496 25 c N 3.241 121.811 118.600 -0.051 0.000 2.478 25 c HA 0.394 4.964 4.570 0.000 0.000 0.334 25 c C -1.177 173.100 174.090 0.312 0.000 1.106 25 c CA -0.768 55.619 56.329 0.097 0.000 1.363 25 c CB -1.288 41.255 42.510 0.054 0.000 1.941 25 c HN 0.669 nan 8.230 nan 0.000 0.436 26 Y N 6.739 127.198 120.300 0.265 0.000 2.367 26 Y HA 0.585 5.135 4.550 0.000 0.000 0.342 26 Y C -0.062 176.010 175.900 0.288 0.000 0.979 26 Y CA -0.556 57.748 58.100 0.340 0.000 1.161 26 Y CB 1.162 39.883 38.460 0.436 0.000 1.155 26 Y HN 0.659 nan 8.280 nan 0.000 0.503 27 V N 3.728 123.640 119.914 -0.004 0.000 2.459 27 V HA 0.938 5.058 4.120 0.000 0.000 0.295 27 V C -0.436 175.651 176.094 -0.011 0.000 1.029 27 V CA -0.280 61.990 62.300 -0.050 0.000 0.874 27 V CB 0.850 32.603 31.823 -0.117 0.000 0.985 27 V HN 0.843 nan 8.190 nan 0.000 0.438 28 S N 1.681 117.414 115.700 0.055 0.000 2.656 28 S HA 0.841 5.311 4.470 0.000 0.000 0.273 28 S C 0.690 175.436 174.600 0.244 0.000 1.168 28 S CA 0.021 58.293 58.200 0.120 0.000 0.817 28 S CB 1.126 64.187 63.200 -0.232 0.000 1.146 28 S HN 2.607 nan 8.310 nan 0.000 0.475 29 G N 0.236 109.109 108.800 0.122 0.000 2.166 29 G HA2 -0.212 3.748 3.960 0.000 0.000 0.260 29 G HA3 -0.212 3.748 3.960 0.000 0.000 0.260 29 G C -0.173 174.820 174.900 0.154 0.000 0.986 29 G CA 0.823 45.985 45.100 0.103 0.000 0.683 29 G HN 1.615 nan 8.290 nan 0.000 0.527 30 F N -0.967 119.020 119.950 0.061 0.000 2.450 30 F HA 0.914 5.441 4.527 0.000 0.000 0.328 30 F C 0.147 176.108 175.800 0.268 0.000 1.068 30 F CA -2.016 55.996 58.000 0.021 0.000 1.007 30 F CB 1.337 40.161 39.000 -0.293 0.000 1.251 30 F HN 0.192 nan 8.300 nan 0.000 0.492 31 H N 0.903 120.233 119.070 0.432 0.000 3.140 31 H HA 0.288 4.844 4.556 0.000 0.000 0.336 31 H C -3.073 172.576 175.328 0.536 0.000 1.142 31 H CA -1.424 54.909 56.048 0.475 0.000 1.308 31 H CB 2.951 32.836 29.762 0.205 0.000 1.970 31 H HN 0.489 nan 8.280 nan 0.000 0.521 32 P HA 0.021 nan 4.420 nan 0.000 0.282 32 P C 0.646 178.088 177.300 0.236 0.000 1.286 32 P CA -0.029 63.207 63.100 0.227 0.000 0.777 32 P CB 0.871 32.664 31.700 0.154 0.000 1.184 33 S N -2.442 113.091 115.700 -0.279 0.000 2.461 33 S HA -0.024 4.446 4.470 0.000 0.000 0.228 33 S C 0.544 175.137 174.600 -0.013 0.000 1.005 33 S CA 0.261 58.145 58.200 -0.526 0.000 0.942 33 S CB -0.838 61.502 63.200 -1.434 0.000 0.776 33 S HN 0.332 nan 8.310 nan 0.000 0.514 34 D N 1.752 122.142 120.400 -0.016 0.000 2.434 34 D HA 0.443 5.084 4.640 0.000 0.000 0.252 34 D C -0.454 175.885 176.300 0.066 0.000 1.185 34 D CA 0.537 54.532 54.000 -0.009 0.000 0.886 34 D CB 0.719 41.489 40.800 -0.050 0.000 1.148 34 D HN 0.415 nan 8.370 nan 0.000 0.483 35 I N 0.874 121.447 120.570 0.004 0.000 2.918 35 I HA 0.185 4.355 4.170 0.000 0.000 0.301 35 I C -1.352 174.690 176.117 -0.125 0.000 1.312 35 I CA -0.717 60.544 61.300 -0.066 0.000 1.007 35 I CB 2.386 40.200 38.000 -0.310 0.000 1.281 35 I HN 0.111 nan 8.210 nan 0.000 0.440 36 E N 5.642 125.744 120.200 -0.163 0.000 2.165 36 E HA 0.619 4.969 4.350 0.000 0.000 0.266 36 E C -1.959 174.462 176.600 -0.299 0.000 0.889 36 E CA -0.603 55.691 56.400 -0.176 0.000 0.756 36 E CB 1.852 31.483 29.700 -0.114 0.000 1.131 36 E HN 0.403 nan 8.360 nan 0.000 0.411 37 V N 4.909 124.548 119.914 -0.458 0.000 2.525 37 V HA 0.381 4.501 4.120 0.000 0.000 0.299 37 V C -0.743 175.065 176.094 -0.477 0.000 1.034 37 V CA -0.901 60.996 62.300 -0.671 0.000 0.863 37 V CB 1.873 32.790 31.823 -1.510 0.000 0.999 37 V HN 0.705 nan 8.190 nan 0.000 0.423 38 D N 4.050 124.289 120.400 -0.268 0.000 2.619 38 D HA 0.569 5.209 4.640 0.000 0.000 0.241 38 D C -0.776 175.466 176.300 -0.097 0.000 1.087 38 D CA -0.362 53.557 54.000 -0.134 0.000 0.851 38 D CB 3.125 43.875 40.800 -0.083 0.000 1.474 38 D HN 0.312 nan 8.370 nan 0.000 0.478 39 L N 2.043 123.236 121.223 -0.050 0.000 2.307 39 L HA 0.464 4.804 4.340 0.000 0.000 0.282 39 L C -0.220 176.650 176.870 0.001 0.000 1.051 39 L CA -0.604 54.217 54.840 -0.032 0.000 0.804 39 L CB 1.005 43.035 42.059 -0.049 0.000 1.197 39 L HN 0.131 nan 8.230 nan 0.000 0.431 40 L N 3.556 124.794 121.223 0.025 0.000 2.342 40 L HA 0.557 4.897 4.340 0.000 0.000 0.271 40 L C -0.346 176.534 176.870 0.017 0.000 1.008 40 L CA -0.747 54.103 54.840 0.017 0.000 0.818 40 L CB 1.988 44.045 42.059 -0.003 0.000 1.296 40 L HN 0.499 nan 8.230 nan 0.000 0.427 41 K N 2.878 123.241 120.400 -0.063 0.000 2.483 41 K HA 0.268 4.588 4.320 0.000 0.000 0.256 41 K C -0.613 175.861 176.600 -0.210 0.000 0.961 41 K CA -0.467 55.654 56.287 -0.276 0.000 0.873 41 K CB 0.580 32.999 32.500 -0.135 0.000 1.107 41 K HN 0.646 nan 8.250 nan 0.000 0.432 42 N N 3.371 121.926 118.700 -0.242 0.000 2.714 42 N HA -0.211 4.529 4.740 0.000 0.000 0.253 42 N C 0.557 176.023 175.510 -0.072 0.000 1.024 42 N CA 1.416 54.389 53.050 -0.129 0.000 0.726 42 N CB -1.190 37.230 38.487 -0.112 0.000 0.908 42 N HN 1.125 nan 8.380 nan 0.000 0.542 43 G N -0.649 108.118 108.800 -0.055 0.000 2.257 43 G HA2 -0.374 3.586 3.960 0.000 0.000 0.267 43 G HA3 -0.374 3.586 3.960 0.000 0.000 0.267 43 G C -0.072 174.811 174.900 -0.028 0.000 0.984 43 G CA 0.961 46.042 45.100 -0.031 0.000 0.626 43 G HN 0.669 nan 8.290 nan 0.000 0.540 44 E N 0.339 120.518 120.200 -0.035 0.000 2.191 44 E HA 0.525 4.875 4.350 0.000 0.000 0.278 44 E C 0.714 177.304 176.600 -0.016 0.000 0.972 44 E CA -1.052 55.334 56.400 -0.024 0.000 0.804 44 E CB 0.587 30.273 29.700 -0.022 0.000 1.110 44 E HN 0.375 nan 8.360 nan 0.000 0.394 45 R N 4.472 124.965 120.500 -0.012 0.000 2.570 45 R HA 0.085 4.426 4.340 0.000 0.000 0.277 45 R C -0.468 175.835 176.300 0.004 0.000 1.039 45 R CA 0.002 56.098 56.100 -0.007 0.000 1.065 45 R CB 0.324 30.618 30.300 -0.011 0.000 0.964 45 R HN 0.517 nan 8.270 nan 0.000 0.428 46 I N 4.395 124.973 120.570 0.013 0.000 2.365 46 I HA 0.039 4.209 4.170 0.000 0.000 0.291 46 I C 1.163 177.288 176.117 0.013 0.000 1.004 46 I CA -0.349 60.965 61.300 0.024 0.000 1.311 46 I CB 1.770 39.793 38.000 0.038 0.000 1.401 46 I HN 0.729 nan 8.210 nan 0.000 0.491 47 E N 3.942 124.150 120.200 0.013 0.000 2.122 47 E HA -0.026 4.324 4.350 0.000 0.000 0.190 47 E C 0.519 177.120 176.600 0.002 0.000 0.977 47 E CA 0.807 57.212 56.400 0.008 0.000 0.820 47 E CB 0.154 29.858 29.700 0.008 0.000 0.770 47 E HN 0.363 nan 8.360 nan 0.000 0.462 48 K N 1.898 122.298 120.400 0.001 0.000 3.216 48 K HA 0.188 4.508 4.320 0.000 0.000 0.277 48 K C -0.481 176.095 176.600 -0.040 0.000 1.246 48 K CA -0.148 56.132 56.287 -0.012 0.000 1.227 48 K CB -0.215 32.286 32.500 0.002 0.000 1.487 48 K HN -0.093 nan 8.250 nan 0.000 0.341 49 V N 1.133 121.019 119.914 -0.048 0.000 2.427 49 V HA 0.250 4.370 4.120 0.000 0.000 0.286 49 V C 0.422 176.410 176.094 -0.177 0.000 1.034 49 V CA -0.662 61.583 62.300 -0.091 0.000 0.893 49 V CB 1.784 33.609 31.823 0.003 0.000 0.982 49 V HN 0.347 nan 8.190 nan 0.000 0.452 50 E N 2.589 122.509 120.200 -0.467 0.000 2.299 50 E HA 0.733 5.083 4.350 0.000 0.000 0.260 50 E C -1.399 174.728 176.600 -0.789 0.000 0.944 50 E CA -0.845 55.177 56.400 -0.631 0.000 0.815 50 E CB 2.406 31.677 29.700 -0.716 0.000 1.252 50 E HN 0.977 nan 8.360 nan 0.000 0.418 51 H N -2.447 116.284 119.070 -0.564 0.000 3.012 51 H HA 0.424 4.980 4.556 0.000 0.000 0.367 51 H C -0.785 174.467 175.328 -0.127 0.000 1.211 51 H CA -1.053 54.685 56.048 -0.518 0.000 1.139 51 H CB 0.829 29.849 29.762 -1.236 0.000 1.838 51 H HN 0.427 nan 8.280 nan 0.000 0.550 52 S N 0.796 116.596 115.700 0.167 0.000 2.596 52 S HA 0.102 4.572 4.470 0.000 0.000 0.260 52 S C -0.264 174.430 174.600 0.155 0.000 1.336 52 S CA -0.653 57.644 58.200 0.162 0.000 0.993 52 S CB 0.374 63.695 63.200 0.203 0.000 0.923 52 S HN 0.676 nan 8.310 nan 0.000 0.567 53 D N 0.935 121.387 120.400 0.086 0.000 2.350 53 D HA 0.186 4.826 4.640 0.000 0.000 0.249 53 D C 0.138 176.463 176.300 0.042 0.000 1.119 53 D CA -0.338 53.703 54.000 0.069 0.000 0.886 53 D CB 0.625 41.441 40.800 0.028 0.000 1.195 53 D HN 0.521 nan 8.370 nan 0.000 0.437 54 L N 2.239 123.487 121.223 0.041 0.000 2.601 54 L HA -0.002 4.338 4.340 0.000 0.000 0.277 54 L C 0.191 177.028 176.870 -0.055 0.000 1.219 54 L CA 1.119 55.955 54.840 -0.006 0.000 0.915 54 L CB 0.112 42.161 42.059 -0.016 0.000 1.160 54 L HN 0.260 nan 8.230 nan 0.000 0.494 55 S N 3.672 119.225 115.700 -0.244 0.000 2.720 55 S HA 0.895 5.365 4.470 0.000 0.000 0.287 55 S C -1.119 173.231 174.600 -0.417 0.000 1.168 55 S CA -0.444 57.501 58.200 -0.425 0.000 0.832 55 S CB 0.944 63.783 63.200 -0.601 0.000 1.166 55 S HN 0.554 nan 8.310 nan 0.000 0.493 56 F N -0.717 119.085 119.950 -0.247 0.000 2.662 56 F HA 0.833 5.360 4.527 0.000 0.000 0.312 56 F C -0.239 175.618 175.800 0.095 0.000 1.113 56 F CA -0.944 56.975 58.000 -0.135 0.000 0.951 56 F CB 0.786 39.604 39.000 -0.303 0.000 1.344 56 F HN 0.389 nan 8.300 nan 0.000 0.462 57 S N 0.311 116.218 115.700 0.345 0.000 2.713 57 S HA 0.290 4.760 4.470 0.000 0.000 0.277 57 S C 0.879 175.477 174.600 -0.004 0.000 1.168 57 S CA -0.676 57.623 58.200 0.165 0.000 0.994 57 S CB 1.368 64.633 63.200 0.108 0.000 1.054 57 S HN 0.712 nan 8.310 nan 0.000 0.555 58 K N 1.620 121.947 120.400 -0.122 0.000 2.113 58 K HA -0.145 4.175 4.320 0.000 0.000 0.208 58 K C 1.141 177.452 176.600 -0.481 0.000 1.047 58 K CA 1.720 57.832 56.287 -0.291 0.000 0.928 58 K CB -0.315 32.073 32.500 -0.188 0.000 0.716 58 K HN 0.665 nan 8.250 nan 0.000 0.446 59 D N -2.284 117.954 120.400 -0.269 0.000 2.324 59 D HA -0.113 4.527 4.640 0.000 0.000 0.235 59 D C -0.081 176.168 176.300 -0.086 0.000 1.095 59 D CA 0.075 53.956 54.000 -0.197 0.000 0.871 59 D CB -0.483 40.290 40.800 -0.046 0.000 0.906 59 D HN 0.448 nan 8.370 nan 0.000 0.522 60 W N -0.018 121.232 121.300 -0.082 0.000 1.440 60 W HA -0.294 4.366 4.660 0.000 0.000 0.242 60 W C 0.480 176.736 176.519 -0.439 0.000 0.991 60 W CA 0.488 57.639 57.345 -0.323 0.000 0.407 60 W CB -2.306 26.928 29.460 -0.375 0.000 1.999 60 W HN 0.189 nan 8.180 nan 0.000 1.219 61 S N 0.982 116.650 115.700 -0.053 0.000 2.576 61 S HA 0.536 5.006 4.470 0.000 0.000 0.276 61 S C -0.196 174.215 174.600 -0.316 0.000 1.339 61 S CA -0.521 57.586 58.200 -0.155 0.000 1.039 61 S CB 0.737 63.930 63.200 -0.012 0.000 0.902 61 S HN 0.066 nan 8.310 nan 0.000 0.516 62 F N 1.456 121.174 119.950 -0.387 0.000 2.370 62 F HA 0.566 5.093 4.527 0.000 0.000 0.324 62 F C 0.239 175.651 175.800 -0.647 0.000 1.116 62 F CA -0.718 56.903 58.000 -0.632 0.000 1.123 62 F CB 0.726 39.082 39.000 -1.073 0.000 1.238 62 F HN 0.753 nan 8.300 nan 0.000 0.536 63 Y N -0.455 119.810 120.300 -0.057 0.000 2.513 63 Y HA 0.825 5.375 4.550 0.000 0.000 0.340 63 Y C -2.024 174.041 175.900 0.276 0.000 1.055 63 Y CA -1.676 56.477 58.100 0.087 0.000 1.020 63 Y CB 1.197 39.697 38.460 0.067 0.000 1.301 63 Y HN 0.474 nan 8.280 nan 0.000 0.453 64 L N 4.064 125.594 121.223 0.511 0.000 2.472 64 L HA 0.511 4.851 4.340 0.000 0.000 0.260 64 L C -1.672 175.538 176.870 0.566 0.000 0.963 64 L CA -1.057 54.061 54.840 0.462 0.000 0.829 64 L CB 2.595 44.918 42.059 0.439 0.000 1.348 64 L HN 0.754 nan 8.230 nan 0.000 0.408 65 L N 2.484 124.003 121.223 0.494 0.000 2.305 65 L HA 0.546 4.886 4.340 0.000 0.000 0.284 65 L C -1.412 175.681 176.870 0.372 0.000 1.013 65 L CA 0.061 55.212 54.840 0.518 0.000 0.819 65 L CB 0.899 43.200 42.059 0.403 0.000 1.227 65 L HN 0.271 nan 8.230 nan 0.000 0.417 66 Y N 5.508 125.981 120.300 0.288 0.000 2.360 66 Y HA 0.633 5.184 4.550 0.000 0.000 0.337 66 Y C -0.614 175.377 175.900 0.151 0.000 1.039 66 Y CA -0.177 58.018 58.100 0.158 0.000 1.109 66 Y CB 1.469 39.960 38.460 0.052 0.000 1.201 66 Y HN 0.603 nan 8.280 nan 0.000 0.458 67 Y N -0.860 119.493 120.300 0.089 0.000 2.609 67 Y HA 0.778 5.328 4.550 0.000 0.000 0.336 67 Y C -0.990 174.923 175.900 0.022 0.000 1.129 67 Y CA -1.303 56.799 58.100 0.004 0.000 1.040 67 Y CB 1.786 40.239 38.460 -0.012 0.000 1.310 67 Y HN 0.511 nan 8.280 nan 0.000 0.460 68 T N 0.705 115.321 114.554 0.104 0.000 2.889 68 T HA 0.308 4.658 4.350 0.000 0.000 0.315 68 T C -1.630 173.129 174.700 0.098 0.000 1.291 68 T CA -0.616 61.519 62.100 0.059 0.000 1.028 68 T CB 1.696 70.537 68.868 -0.046 0.000 1.235 68 T HN 0.890 nan 8.240 nan 0.000 0.491 69 E N 2.172 122.420 120.200 0.080 0.000 2.373 69 E HA 0.544 4.894 4.350 0.000 0.000 0.267 69 E C -0.785 175.819 176.600 0.008 0.000 1.032 69 E CA -0.244 56.077 56.400 -0.132 0.000 0.889 69 E CB 0.346 29.959 29.700 -0.146 0.000 0.984 69 E HN 0.446 nan 8.360 nan 0.000 0.425 70 F N 0.222 119.952 119.950 -0.365 0.000 2.741 70 F HA 0.479 5.006 4.527 0.000 0.000 0.311 70 F C -1.621 174.014 175.800 -0.274 0.000 1.149 70 F CA -1.134 56.690 58.000 -0.293 0.000 0.930 70 F CB 1.181 39.920 39.000 -0.435 0.000 1.312 70 F HN 0.154 nan 8.300 nan 0.000 0.450 71 T N 4.413 118.666 114.554 -0.502 0.000 2.864 71 T HA 0.472 4.822 4.350 0.000 0.000 0.310 71 T C -2.808 171.597 174.700 -0.492 0.000 1.040 71 T CA -1.102 60.664 62.100 -0.556 0.000 0.977 71 T CB 1.351 70.080 68.868 -0.231 0.000 0.976 71 T HN 0.520 nan 8.240 nan 0.000 0.459 72 P HA 0.277 nan 4.420 nan 0.000 0.272 72 P C -0.310 177.024 177.300 0.057 0.000 1.223 72 P CA -0.148 62.863 63.100 -0.149 0.000 0.784 72 P CB 0.759 32.435 31.700 -0.041 0.000 0.923 73 T N -3.167 111.512 114.554 0.208 0.000 2.865 73 T HA 0.240 4.590 4.350 0.000 0.000 0.294 73 T C 0.882 175.678 174.700 0.159 0.000 1.119 73 T CA -0.669 61.515 62.100 0.139 0.000 1.007 73 T CB 1.711 70.649 68.868 0.116 0.000 1.225 73 T HN 0.430 nan 8.240 nan 0.000 0.515 74 E N 0.284 120.544 120.200 0.100 0.000 2.204 74 E HA -0.110 4.241 4.350 0.000 0.000 0.194 74 E C 1.693 178.343 176.600 0.083 0.000 0.989 74 E CA 1.194 57.643 56.400 0.082 0.000 0.824 74 E CB 0.026 29.756 29.700 0.050 0.000 0.756 74 E HN 0.690 nan 8.360 nan 0.000 0.477 75 K N -0.014 120.434 120.400 0.081 0.000 2.102 75 K HA 0.046 4.366 4.320 0.000 0.000 0.206 75 K C 0.446 177.088 176.600 0.070 0.000 1.031 75 K CA 0.192 56.515 56.287 0.061 0.000 0.962 75 K CB -0.382 32.142 32.500 0.040 0.000 0.811 75 K HN -0.133 nan 8.250 nan 0.000 0.453 76 D N 2.858 123.306 120.400 0.079 0.000 2.658 76 D HA -0.043 4.597 4.640 0.000 0.000 0.230 76 D C -0.254 176.066 176.300 0.034 0.000 1.118 76 D CA 1.028 55.036 54.000 0.013 0.000 0.848 76 D CB 0.502 41.332 40.800 0.050 0.000 1.160 76 D HN 0.219 nan 8.370 nan 0.000 0.497 77 E N 1.699 121.834 120.200 -0.108 0.000 2.191 77 E HA 0.309 4.659 4.350 0.000 0.000 0.278 77 E C -0.614 175.881 176.600 -0.175 0.000 0.972 77 E CA -0.529 55.870 56.400 -0.001 0.000 0.804 77 E CB 1.217 30.921 29.700 0.006 0.000 1.110 77 E HN 0.324 nan 8.360 nan 0.000 0.394 78 Y N 0.010 120.480 120.300 0.284 0.000 2.524 78 Y HA 0.665 5.215 4.550 0.000 0.000 0.344 78 Y C 0.220 176.230 175.900 0.184 0.000 1.012 78 Y CA -0.614 57.598 58.100 0.185 0.000 1.068 78 Y CB 2.273 40.790 38.460 0.095 0.000 1.249 78 Y HN 0.603 nan 8.280 nan 0.000 0.468 79 A N 0.393 123.351 122.820 0.230 0.000 2.564 79 A HA 0.660 4.980 4.320 0.000 0.000 0.291 79 A C -1.970 175.659 177.584 0.075 0.000 1.102 79 A CA -0.737 51.396 52.037 0.160 0.000 0.660 79 A CB 1.004 20.070 19.000 0.111 0.000 1.283 79 A HN 0.809 nan 8.150 nan 0.000 0.430 80 c N 0.516 119.147 118.600 0.052 0.000 2.408 80 c HA 0.827 5.397 4.570 0.000 0.000 0.321 80 c C -0.028 174.045 174.090 -0.028 0.000 1.245 80 c CA -0.460 55.865 56.329 -0.006 0.000 1.523 80 c CB 0.500 43.008 42.510 -0.003 0.000 2.178 80 c HN 0.867 nan 8.230 nan 0.000 0.488 81 R N 4.830 125.290 120.500 -0.066 0.000 2.265 81 R HA 0.723 5.063 4.340 0.000 0.000 0.328 81 R C -1.583 174.641 176.300 -0.126 0.000 0.969 81 R CA -0.279 55.778 56.100 -0.073 0.000 0.832 81 R CB 1.112 31.376 30.300 -0.061 0.000 1.139 81 R HN 0.662 nan 8.270 nan 0.000 0.457 82 V N 4.372 124.216 119.914 -0.117 0.000 2.495 82 V HA 0.358 4.478 4.120 0.000 0.000 0.298 82 V C -0.643 175.384 176.094 -0.113 0.000 1.031 82 V CA -0.902 61.300 62.300 -0.162 0.000 0.871 82 V CB 1.775 33.491 31.823 -0.179 0.000 0.988 82 V HN 0.753 nan 8.190 nan 0.000 0.432 83 N N 2.639 121.269 118.700 -0.117 0.000 2.346 83 N HA 0.470 5.210 4.740 0.000 0.000 0.289 83 N C -1.211 174.289 175.510 -0.017 0.000 1.027 83 N CA -0.459 52.555 53.050 -0.059 0.000 0.864 83 N CB 1.329 39.778 38.487 -0.063 0.000 1.370 83 N HN 0.879 nan 8.380 nan 0.000 0.481 84 H N 2.542 121.549 119.070 -0.106 0.000 2.980 84 H HA 0.231 4.787 4.556 0.000 0.000 0.367 84 H C 0.115 175.422 175.328 -0.034 0.000 1.206 84 H CA -0.632 55.363 56.048 -0.089 0.000 1.126 84 H CB 2.058 31.755 29.762 -0.109 0.000 1.838 84 H HN 0.309 nan 8.280 nan 0.000 0.552 85 V N 2.981 122.590 119.914 -0.508 0.000 2.453 85 V HA -0.237 3.883 4.120 0.000 0.000 0.252 85 V C 2.094 178.130 176.094 -0.096 0.000 1.068 85 V CA 3.044 65.176 62.300 -0.279 0.000 1.070 85 V CB -0.649 30.988 31.823 -0.310 0.000 0.664 85 V HN 0.926 nan 8.190 nan 0.000 0.461 86 T N -1.964 112.619 114.554 0.049 0.000 3.113 86 T HA 0.125 4.475 4.350 0.000 0.000 0.263 86 T C 0.556 175.325 174.700 0.115 0.000 1.143 86 T CA 0.300 62.500 62.100 0.167 0.000 1.090 86 T CB -0.464 68.598 68.868 0.324 0.000 0.922 86 T HN 0.389 nan 8.240 nan 0.000 0.521 87 L N 1.515 122.793 121.223 0.091 0.000 2.295 87 L HA 0.409 4.749 4.340 0.000 0.000 0.285 87 L C 1.243 178.126 176.870 0.021 0.000 1.035 87 L CA -0.789 54.083 54.840 0.052 0.000 0.806 87 L CB 1.743 43.830 42.059 0.046 0.000 1.214 87 L HN 0.026 nan 8.230 nan 0.000 0.426 88 S N 1.457 117.167 115.700 0.017 0.000 2.382 88 S HA -0.118 4.352 4.470 0.000 0.000 0.228 88 S C 0.390 174.990 174.600 0.000 0.000 1.027 88 S CA 0.942 59.146 58.200 0.007 0.000 0.991 88 S CB -0.184 63.020 63.200 0.008 0.000 0.823 88 S HN 0.769 nan 8.310 nan 0.000 0.469 89 Q N -0.158 119.642 119.800 0.001 0.000 2.456 89 Q HA 0.542 4.882 4.340 0.000 0.000 0.284 89 Q C -3.512 172.484 176.000 -0.008 0.000 1.061 89 Q CA -2.629 53.171 55.803 -0.005 0.000 0.799 89 Q CB 0.870 29.605 28.738 -0.004 0.000 1.445 89 Q HN -0.145 nan 8.270 nan 0.000 0.411 90 P HA -0.036 nan 4.420 nan 0.000 0.262 90 P C -1.141 176.146 177.300 -0.021 0.000 1.182 90 P CA 0.161 63.245 63.100 -0.026 0.000 0.761 90 P CB 0.455 32.135 31.700 -0.033 0.000 0.795 91 K N 3.780 124.165 120.400 -0.026 0.000 2.172 91 K HA 0.428 4.748 4.320 0.000 0.000 0.276 91 K C -0.660 175.928 176.600 -0.019 0.000 1.013 91 K CA -0.492 55.785 56.287 -0.017 0.000 0.913 91 K CB 0.420 32.910 32.500 -0.016 0.000 1.055 91 K HN 0.407 nan 8.250 nan 0.000 0.461 92 I N 4.563 125.131 120.570 -0.003 0.000 2.389 92 I HA 0.226 4.396 4.170 0.000 0.000 0.288 92 I C -0.873 175.259 176.117 0.026 0.000 0.999 92 I CA -1.162 60.142 61.300 0.005 0.000 1.129 92 I CB 1.979 39.983 38.000 0.008 0.000 1.288 92 I HN 0.255 nan 8.210 nan 0.000 0.444 93 V N 6.581 126.520 119.914 0.041 0.000 2.378 93 V HA 0.307 4.427 4.120 0.000 0.000 0.288 93 V C 0.116 176.276 176.094 0.109 0.000 1.016 93 V CA -0.943 61.400 62.300 0.072 0.000 0.840 93 V CB 1.362 33.234 31.823 0.082 0.000 0.994 93 V HN 0.642 nan 8.190 nan 0.000 0.431 94 K N 3.261 123.729 120.400 0.113 0.000 2.270 94 K HA 0.183 4.503 4.320 0.000 0.000 0.276 94 K C -0.493 176.248 176.600 0.235 0.000 1.023 94 K CA -0.379 56.001 56.287 0.155 0.000 0.955 94 K CB 1.092 33.654 32.500 0.104 0.000 0.975 94 K HN 0.693 nan 8.250 nan 0.000 0.471 95 W N 4.171 125.533 121.300 0.103 0.000 2.304 95 W HA 0.066 4.726 4.660 0.000 0.000 0.313 95 W C -0.558 176.037 176.519 0.126 0.000 1.323 95 W CA -0.220 57.197 57.345 0.121 0.000 1.223 95 W CB 0.513 30.058 29.460 0.140 0.000 1.237 95 W HN 0.426 nan 8.180 nan 0.000 0.535 96 D N 5.595 125.762 120.400 -0.389 0.000 2.425 96 D HA 0.205 4.845 4.640 0.000 0.000 0.240 96 D C 1.018 176.872 176.300 -0.743 0.000 1.080 96 D CA -0.388 53.314 54.000 -0.496 0.000 0.836 96 D CB 1.147 41.843 40.800 -0.174 0.000 1.125 96 D HN 0.602 nan 8.370 nan 0.000 0.525 97 R N 1.894 121.804 120.500 -0.984 0.000 2.170 97 R HA -0.119 4.221 4.340 0.000 0.000 0.242 97 R C 0.579 176.780 176.300 -0.166 0.000 1.145 97 R CA 1.216 56.960 56.100 -0.593 0.000 0.984 97 R CB 0.159 30.207 30.300 -0.420 0.000 0.869 97 R HN 0.432 nan 8.270 nan 0.000 0.455 98 D N -0.408 119.899 120.400 -0.156 0.000 2.340 98 D HA 0.078 4.718 4.640 0.000 0.000 0.220 98 D C 0.664 176.954 176.300 -0.016 0.000 1.039 98 D CA 0.759 54.725 54.000 -0.056 0.000 0.866 98 D CB 0.330 41.095 40.800 -0.057 0.000 0.913 98 D HN 0.239 nan 8.370 nan 0.000 0.523 99 M N 0.000 119.600 119.600 -0.001 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.324 55.300 0.040 0.000 0.988 99 M CB 0.000 32.618 32.600 0.031 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411