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 1a1n_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 0.000 176.141 176.117 0.040 0.000 1.063 1 I CA 0.000 61.305 61.300 0.008 0.000 1.566 1 I CB 0.000 38.006 38.000 0.009 0.000 1.214 2 Q N 1.639 121.491 119.800 0.088 0.000 2.375 2 Q HA 0.640 4.980 4.340 0.000 0.000 0.271 2 Q C -1.533 174.579 176.000 0.187 0.000 1.074 2 Q CA -1.099 54.807 55.803 0.171 0.000 0.808 2 Q CB 3.062 31.892 28.738 0.153 0.000 1.327 2 Q HN 0.503 nan 8.270 nan 0.000 0.441 3 R N 0.897 121.558 120.500 0.268 0.000 2.534 3 R HA 0.465 4.805 4.340 0.000 0.000 0.301 3 R C -0.647 175.792 176.300 0.233 0.000 0.961 3 R CA -0.711 55.517 56.100 0.215 0.000 0.871 3 R CB 1.217 31.626 30.300 0.181 0.000 1.170 3 R HN 0.546 nan 8.270 nan 0.000 0.446 4 T N 2.148 116.800 114.554 0.163 0.000 2.918 4 T HA 0.207 4.557 4.350 0.000 0.000 0.302 4 T C -1.900 172.842 174.700 0.071 0.000 1.045 4 T CA -1.302 60.864 62.100 0.110 0.000 1.114 4 T CB 0.529 69.451 68.868 0.090 0.000 0.965 4 T HN 0.390 nan 8.240 nan 0.000 0.540 5 P HA 0.247 nan 4.420 nan 0.000 0.275 5 P C -0.568 176.765 177.300 0.055 0.000 1.227 5 P CA -0.528 62.599 63.100 0.045 0.000 0.781 5 P CB 0.822 32.402 31.700 -0.201 0.000 0.906 6 K N 2.531 122.988 120.400 0.095 0.000 2.118 6 K HA 0.560 4.880 4.320 0.000 0.000 0.267 6 K C -0.037 176.608 176.600 0.075 0.000 0.991 6 K CA -0.650 55.684 56.287 0.079 0.000 0.916 6 K CB 0.851 33.403 32.500 0.087 0.000 1.041 6 K HN 0.450 nan 8.250 nan 0.000 0.455 7 I N 2.186 122.809 120.570 0.088 0.000 2.498 7 I HA 0.212 4.382 4.170 0.000 0.000 0.290 7 I C -0.678 175.545 176.117 0.177 0.000 1.032 7 I CA -0.690 60.674 61.300 0.108 0.000 1.073 7 I CB 2.019 40.057 38.000 0.065 0.000 1.251 7 I HN 0.379 nan 8.210 nan 0.000 0.426 8 Q N 5.303 125.268 119.800 0.275 0.000 2.321 8 Q HA 0.584 4.924 4.340 0.000 0.000 0.270 8 Q C -1.410 174.855 176.000 0.441 0.000 1.032 8 Q CA -0.796 55.234 55.803 0.377 0.000 0.784 8 Q CB 3.490 32.490 28.738 0.437 0.000 1.264 8 Q HN 0.413 nan 8.270 nan 0.000 0.448 9 V N 3.924 124.068 119.914 0.384 0.000 2.384 9 V HA 0.614 4.734 4.120 0.000 0.000 0.287 9 V C -0.907 175.438 176.094 0.418 0.000 1.020 9 V CA -0.650 61.795 62.300 0.243 0.000 0.850 9 V CB 0.072 32.019 31.823 0.206 0.000 0.987 9 V HN 0.745 nan 8.190 nan 0.000 0.436 10 Y N 1.667 122.022 120.300 0.091 0.000 2.750 10 Y HA 0.789 5.339 4.550 0.000 0.000 0.335 10 Y C -0.335 175.525 175.900 -0.067 0.000 1.252 10 Y CA -1.286 56.913 58.100 0.165 0.000 1.064 10 Y CB 0.988 39.551 38.460 0.172 0.000 1.321 10 Y HN 0.531 nan 8.280 nan 0.000 0.451 11 S N 0.571 116.389 115.700 0.198 0.000 2.593 11 S HA 0.468 4.938 4.470 0.000 0.000 0.297 11 S C 0.678 175.379 174.600 0.170 0.000 1.112 11 S CA -0.622 57.625 58.200 0.078 0.000 1.043 11 S CB 2.315 65.671 63.200 0.261 0.000 1.054 11 S HN 1.020 nan 8.310 nan 0.000 0.516 12 R N 0.715 121.247 120.500 0.054 0.000 2.073 12 R HA -0.065 4.275 4.340 0.000 0.000 0.234 12 R C 0.098 176.263 176.300 -0.225 0.000 1.134 12 R CA 1.250 57.273 56.100 -0.128 0.000 0.952 12 R CB -0.215 29.897 30.300 -0.314 0.000 0.850 12 R HN 0.784 nan 8.270 nan 0.000 0.433 13 H N -0.421 118.755 119.070 0.177 0.000 2.651 13 H HA 0.350 4.906 4.556 0.000 0.000 0.353 13 H C -2.283 173.143 175.328 0.162 0.000 1.178 13 H CA -2.802 53.330 56.048 0.140 0.000 1.224 13 H CB 1.040 30.874 29.762 0.121 0.000 1.702 13 H HN 0.047 nan 8.280 nan 0.000 0.550 14 P HA 0.006 nan 4.420 nan 0.000 0.265 14 P C -0.557 176.872 177.300 0.215 0.000 1.193 14 P CA 0.042 63.267 63.100 0.209 0.000 0.765 14 P CB 0.332 32.118 31.700 0.144 0.000 0.823 15 A N 3.645 126.618 122.820 0.255 0.000 2.522 15 A HA 0.065 4.385 4.320 0.000 0.000 0.256 15 A C 0.251 177.917 177.584 0.137 0.000 1.086 15 A CA 0.417 52.608 52.037 0.256 0.000 0.763 15 A CB -0.447 18.795 19.000 0.403 0.000 1.024 15 A HN 0.539 nan 8.150 nan 0.000 0.502 16 E N 2.681 122.928 120.200 0.079 0.000 2.235 16 E HA 0.128 4.478 4.350 0.000 0.000 0.252 16 E C -0.940 175.662 176.600 0.003 0.000 0.886 16 E CA -0.877 55.544 56.400 0.035 0.000 0.767 16 E CB 0.843 30.554 29.700 0.019 0.000 1.205 16 E HN 0.745 nan 8.360 nan 0.000 0.421 17 N N 1.411 120.121 118.700 0.017 0.000 2.294 17 N HA -0.043 4.697 4.740 0.000 0.000 0.263 17 N C 1.073 176.574 175.510 -0.015 0.000 1.281 17 N CA 1.502 54.556 53.050 0.007 0.000 0.846 17 N CB 0.912 39.412 38.487 0.022 0.000 1.061 17 N HN 0.925 nan 8.380 nan 0.000 0.478 18 G N 0.746 109.525 108.800 -0.034 0.000 2.199 18 G HA2 -0.309 3.651 3.960 0.000 0.000 0.254 18 G HA3 -0.309 3.651 3.960 0.000 0.000 0.254 18 G C 0.269 175.135 174.900 -0.058 0.000 0.982 18 G CA 0.536 45.613 45.100 -0.037 0.000 0.632 18 G HN 0.589 nan 8.290 nan 0.000 0.529 19 K N 1.286 121.640 120.400 -0.075 0.000 2.213 19 K HA 0.673 4.993 4.320 0.000 0.000 0.270 19 K C 0.617 177.132 176.600 -0.141 0.000 1.002 19 K CA 0.085 56.323 56.287 -0.081 0.000 0.868 19 K CB 1.303 33.773 32.500 -0.050 0.000 1.093 19 K HN 0.180 nan 8.250 nan 0.000 0.454 20 S N 3.322 118.946 115.700 -0.127 0.000 2.566 20 S HA 0.178 4.648 4.470 0.000 0.000 0.280 20 S C -0.095 174.424 174.600 -0.134 0.000 1.343 20 S CA 0.028 58.127 58.200 -0.169 0.000 1.036 20 S CB 0.126 63.252 63.200 -0.124 0.000 0.866 20 S HN 0.779 nan 8.310 nan 0.000 0.526 21 N N 0.533 119.123 118.700 -0.183 0.000 3.547 21 N HA 0.430 5.170 4.740 0.000 0.000 0.347 21 N C -2.190 173.288 175.510 -0.053 0.000 1.533 21 N CA -0.450 52.632 53.050 0.053 0.000 0.848 21 N CB 0.275 38.775 38.487 0.022 0.000 2.112 21 N HN 0.512 nan 8.380 nan 0.000 0.527 22 F N 0.942 121.048 119.950 0.260 0.000 2.557 22 F HA 0.486 5.013 4.527 0.000 0.000 0.316 22 F C -0.379 175.334 175.800 -0.144 0.000 1.141 22 F CA -0.658 57.409 58.000 0.113 0.000 0.922 22 F CB 1.613 40.615 39.000 0.004 0.000 1.194 22 F HN 0.228 nan 8.300 nan 0.000 0.443 23 L N 4.872 125.836 121.223 -0.432 0.000 2.276 23 L HA 0.526 4.866 4.340 0.000 0.000 0.286 23 L C -0.816 175.772 176.870 -0.470 0.000 1.061 23 L CA -0.163 54.083 54.840 -0.990 0.000 0.807 23 L CB 0.288 41.355 42.059 -1.652 0.000 1.177 23 L HN 0.456 nan 8.230 nan 0.000 0.429 24 N N 3.519 121.886 118.700 -0.556 0.000 2.361 24 N HA 0.442 5.182 4.740 0.000 0.000 0.302 24 N C -1.451 173.791 175.510 -0.447 0.000 1.074 24 N CA -0.306 52.452 53.050 -0.487 0.000 0.850 24 N CB 1.884 39.829 38.487 -0.904 0.000 1.228 24 N HN 0.619 nan 8.380 nan 0.000 0.491 25 c N 3.474 122.008 118.600 -0.111 0.000 2.383 25 c HA 0.427 4.997 4.570 0.000 0.000 0.330 25 c C -1.216 173.037 174.090 0.270 0.000 1.168 25 c CA -0.730 55.624 56.329 0.042 0.000 1.374 25 c CB -1.162 41.370 42.510 0.037 0.000 2.014 25 c HN 0.673 nan 8.230 nan 0.000 0.439 26 Y N 6.557 126.978 120.300 0.203 0.000 2.342 26 Y HA 0.595 5.145 4.550 0.000 0.000 0.338 26 Y C -0.100 175.968 175.900 0.280 0.000 0.965 26 Y CA -0.635 57.646 58.100 0.301 0.000 1.159 26 Y CB 1.298 39.997 38.460 0.399 0.000 1.157 26 Y HN 0.652 nan 8.280 nan 0.000 0.486 27 V N 3.676 123.566 119.914 -0.041 0.000 2.435 27 V HA 0.929 5.049 4.120 0.000 0.000 0.290 27 V C -0.434 175.661 176.094 0.001 0.000 1.030 27 V CA -0.293 62.008 62.300 0.002 0.000 0.881 27 V CB 0.745 32.572 31.823 0.008 0.000 0.983 27 V HN 0.823 nan 8.190 nan 0.000 0.445 28 S N 1.826 117.561 115.700 0.058 0.000 2.671 28 S HA 0.842 5.312 4.470 0.000 0.000 0.277 28 S C 0.639 175.314 174.600 0.126 0.000 1.165 28 S CA -0.030 58.182 58.200 0.021 0.000 0.822 28 S CB 1.194 64.271 63.200 -0.205 0.000 1.150 28 S HN 2.597 nan 8.310 nan 0.000 0.479 29 G N 0.329 109.134 108.800 0.008 0.000 2.179 29 G HA2 -0.199 3.761 3.960 0.000 0.000 0.257 29 G HA3 -0.199 3.761 3.960 0.000 0.000 0.257 29 G C -0.215 174.737 174.900 0.087 0.000 1.010 29 G CA 0.749 45.871 45.100 0.037 0.000 0.736 29 G HN 1.622 nan 8.290 nan 0.000 0.513 30 F N -1.103 118.892 119.950 0.074 0.000 2.483 30 F HA 0.914 5.441 4.527 0.000 0.000 0.329 30 F C 0.082 176.046 175.800 0.274 0.000 1.064 30 F CA -1.891 56.134 58.000 0.042 0.000 0.986 30 F CB 1.504 40.340 39.000 -0.272 0.000 1.218 30 F HN 0.184 nan 8.300 nan 0.000 0.484 31 H N 1.336 120.670 119.070 0.441 0.000 3.129 31 H HA 0.302 4.858 4.556 0.000 0.000 0.342 31 H C -3.054 172.558 175.328 0.472 0.000 1.092 31 H CA -1.458 54.869 56.048 0.465 0.000 1.310 31 H CB 3.021 32.924 29.762 0.235 0.000 1.932 31 H HN 0.513 nan 8.280 nan 0.000 0.507 32 P HA 0.027 nan 4.420 nan 0.000 0.286 32 P C 0.653 178.086 177.300 0.222 0.000 1.293 32 P CA -0.053 63.171 63.100 0.206 0.000 0.770 32 P CB 0.924 32.699 31.700 0.125 0.000 1.206 33 S N -2.371 113.181 115.700 -0.247 0.000 2.436 33 S HA -0.030 4.441 4.470 0.000 0.000 0.228 33 S C 0.532 175.113 174.600 -0.032 0.000 1.014 33 S CA 0.316 58.273 58.200 -0.404 0.000 0.950 33 S CB -0.904 61.548 63.200 -1.246 0.000 0.784 33 S HN 0.328 nan 8.310 nan 0.000 0.504 34 D N 1.601 121.974 120.400 -0.045 0.000 2.458 34 D HA 0.508 5.148 4.640 0.000 0.000 0.243 34 D C -0.453 175.850 176.300 0.006 0.000 1.146 34 D CA 0.525 54.496 54.000 -0.049 0.000 0.877 34 D CB 0.700 41.451 40.800 -0.082 0.000 1.176 34 D HN 0.437 nan 8.370 nan 0.000 0.461 35 I N 0.714 121.245 120.570 -0.064 0.000 2.828 35 I HA 0.172 4.343 4.170 0.000 0.000 0.295 35 I C -1.553 174.461 176.117 -0.172 0.000 1.459 35 I CA -0.608 60.612 61.300 -0.134 0.000 1.015 35 I CB 2.013 39.739 38.000 -0.458 0.000 1.345 35 I HN 0.138 nan 8.210 nan 0.000 0.449 36 E N 5.888 125.970 120.200 -0.196 0.000 2.165 36 E HA 0.645 4.995 4.350 0.000 0.000 0.266 36 E C -1.926 174.477 176.600 -0.329 0.000 0.889 36 E CA -0.635 55.636 56.400 -0.215 0.000 0.756 36 E CB 2.033 31.648 29.700 -0.141 0.000 1.131 36 E HN 0.413 nan 8.360 nan 0.000 0.411 37 V N 4.624 124.223 119.914 -0.525 0.000 2.588 37 V HA 0.427 4.547 4.120 0.000 0.000 0.304 37 V C -0.674 175.117 176.094 -0.504 0.000 1.042 37 V CA -0.855 61.035 62.300 -0.684 0.000 0.877 37 V CB 1.998 32.997 31.823 -1.373 0.000 0.996 37 V HN 0.703 nan 8.190 nan 0.000 0.425 38 D N 3.305 123.534 120.400 -0.286 0.000 2.671 38 D HA 0.535 5.175 4.640 0.000 0.000 0.232 38 D C -1.285 174.954 176.300 -0.101 0.000 1.114 38 D CA -0.460 53.448 54.000 -0.153 0.000 0.858 38 D CB 2.941 43.683 40.800 -0.097 0.000 1.544 38 D HN 0.170 nan 8.370 nan 0.000 0.471 39 L N 1.622 122.812 121.223 -0.054 0.000 2.295 39 L HA 0.488 4.828 4.340 0.000 0.000 0.285 39 L C -0.328 176.548 176.870 0.010 0.000 1.035 39 L CA -0.478 54.345 54.840 -0.029 0.000 0.806 39 L CB 1.114 43.145 42.059 -0.046 0.000 1.214 39 L HN 0.225 nan 8.230 nan 0.000 0.426 40 L N 4.210 125.455 121.223 0.038 0.000 2.346 40 L HA 0.572 4.912 4.340 0.000 0.000 0.276 40 L C -0.054 176.838 176.870 0.036 0.000 1.006 40 L CA -0.859 53.999 54.840 0.031 0.000 0.817 40 L CB 1.526 43.590 42.059 0.008 0.000 1.272 40 L HN 0.561 nan 8.230 nan 0.000 0.421 41 K N 2.518 122.894 120.400 -0.039 0.000 2.389 41 K HA 0.381 4.701 4.320 0.000 0.000 0.261 41 K C -0.533 175.943 176.600 -0.207 0.000 1.014 41 K CA -0.673 55.455 56.287 -0.265 0.000 0.920 41 K CB 0.869 33.297 32.500 -0.121 0.000 1.149 41 K HN 0.574 nan 8.250 nan 0.000 0.444 42 N N 2.324 120.883 118.700 -0.235 0.000 2.758 42 N HA -0.202 4.538 4.740 0.000 0.000 0.248 42 N C 0.724 176.194 175.510 -0.067 0.000 1.076 42 N CA 1.451 54.425 53.050 -0.127 0.000 0.696 42 N CB -1.310 37.110 38.487 -0.111 0.000 0.979 42 N HN 1.186 nan 8.380 nan 0.000 0.550 43 G N -1.089 107.680 108.800 -0.051 0.000 2.225 43 G HA2 -0.319 3.641 3.960 0.000 0.000 0.254 43 G HA3 -0.319 3.641 3.960 0.000 0.000 0.254 43 G C -0.162 174.724 174.900 -0.024 0.000 0.988 43 G CA 0.643 45.726 45.100 -0.027 0.000 0.625 43 G HN 0.536 nan 8.290 nan 0.000 0.527 44 E N 0.303 120.486 120.200 -0.029 0.000 2.179 44 E HA 0.484 4.835 4.350 0.000 0.000 0.275 44 E C 0.421 177.015 176.600 -0.010 0.000 0.945 44 E CA -0.918 55.471 56.400 -0.019 0.000 0.792 44 E CB 1.232 30.922 29.700 -0.017 0.000 1.125 44 E HN 0.326 nan 8.360 nan 0.000 0.397 45 R N 3.984 124.479 120.500 -0.008 0.000 2.446 45 R HA 0.070 4.410 4.340 0.000 0.000 0.314 45 R C -0.452 175.851 176.300 0.006 0.000 1.003 45 R CA -0.094 56.003 56.100 -0.005 0.000 1.018 45 R CB 0.038 30.330 30.300 -0.013 0.000 0.945 45 R HN 0.516 nan 8.270 nan 0.000 0.419 46 I N 4.527 125.107 120.570 0.017 0.000 2.634 46 I HA -0.054 4.116 4.170 0.000 0.000 0.284 46 I C 1.326 177.452 176.117 0.014 0.000 1.124 46 I CA 0.152 61.468 61.300 0.027 0.000 1.417 46 I CB 1.284 39.311 38.000 0.045 0.000 1.396 46 I HN 0.745 nan 8.210 nan 0.000 0.571 47 E N 4.640 124.848 120.200 0.014 0.000 2.024 47 E HA -0.083 4.267 4.350 0.000 0.000 0.190 47 E C 0.904 177.507 176.600 0.005 0.000 0.974 47 E CA 0.579 56.984 56.400 0.009 0.000 0.810 47 E CB 0.032 29.737 29.700 0.008 0.000 0.775 47 E HN 0.500 nan 8.360 nan 0.000 0.453 48 K N 1.757 122.157 120.400 0.000 0.000 2.878 48 K HA 0.087 4.407 4.320 0.000 0.000 0.242 48 K C -0.058 176.520 176.600 -0.037 0.000 0.985 48 K CA 0.097 56.377 56.287 -0.012 0.000 1.168 48 K CB -0.565 31.931 32.500 -0.007 0.000 0.993 48 K HN -0.071 nan 8.250 nan 0.000 0.476 49 V N 1.675 121.571 119.914 -0.029 0.000 2.655 49 V HA 0.016 4.136 4.120 0.000 0.000 0.300 49 V C 0.608 176.631 176.094 -0.118 0.000 1.044 49 V CA 0.139 62.403 62.300 -0.060 0.000 1.095 49 V CB 0.490 32.327 31.823 0.023 0.000 0.952 49 V HN 0.401 nan 8.190 nan 0.000 0.485 50 E N 2.337 122.317 120.200 -0.366 0.000 2.316 50 E HA 0.729 5.079 4.350 0.000 0.000 0.258 50 E C -1.245 174.968 176.600 -0.644 0.000 0.952 50 E CA -0.811 55.273 56.400 -0.526 0.000 0.818 50 E CB 2.249 31.571 29.700 -0.631 0.000 1.260 50 E HN 0.995 nan 8.360 nan 0.000 0.416 51 H N -2.581 116.193 119.070 -0.493 0.000 3.037 51 H HA 0.429 4.985 4.556 0.000 0.000 0.355 51 H C -0.982 174.274 175.328 -0.121 0.000 1.263 51 H CA -1.037 54.727 56.048 -0.474 0.000 1.129 51 H CB 0.664 29.729 29.762 -1.162 0.000 1.861 51 H HN 0.399 nan 8.280 nan 0.000 0.546 52 S N 0.519 116.296 115.700 0.128 0.000 2.608 52 S HA 0.154 4.624 4.470 0.000 0.000 0.261 52 S C -0.337 174.355 174.600 0.153 0.000 1.314 52 S CA -0.732 57.552 58.200 0.140 0.000 0.992 52 S CB 0.447 63.760 63.200 0.189 0.000 0.935 52 S HN 0.658 nan 8.310 nan 0.000 0.564 53 D N 0.743 121.196 120.400 0.089 0.000 2.345 53 D HA 0.199 4.839 4.640 0.000 0.000 0.247 53 D C 0.100 176.436 176.300 0.060 0.000 1.108 53 D CA -0.389 53.657 54.000 0.078 0.000 0.894 53 D CB 0.561 41.384 40.800 0.039 0.000 1.203 53 D HN 0.487 nan 8.370 nan 0.000 0.430 54 L N 1.855 123.115 121.223 0.062 0.000 2.559 54 L HA 0.088 4.428 4.340 0.000 0.000 0.274 54 L C 0.166 177.043 176.870 0.011 0.000 1.205 54 L CA 1.113 55.975 54.840 0.036 0.000 0.907 54 L CB 0.261 42.343 42.059 0.037 0.000 1.153 54 L HN 0.273 nan 8.230 nan 0.000 0.490 55 S N 3.441 119.063 115.700 -0.131 0.000 2.671 55 S HA 0.858 5.328 4.470 0.000 0.000 0.277 55 S C -1.192 173.221 174.600 -0.312 0.000 1.165 55 S CA -0.480 57.555 58.200 -0.274 0.000 0.822 55 S CB 0.887 63.826 63.200 -0.436 0.000 1.150 55 S HN 0.529 nan 8.310 nan 0.000 0.479 56 F N -0.621 119.165 119.950 -0.273 0.000 2.664 56 F HA 0.837 5.364 4.527 0.000 0.000 0.317 56 F C -0.111 175.709 175.800 0.034 0.000 1.108 56 F CA -0.965 56.902 58.000 -0.221 0.000 0.957 56 F CB 0.803 39.550 39.000 -0.423 0.000 1.365 56 F HN 0.380 nan 8.300 nan 0.000 0.475 57 S N 0.264 116.125 115.700 0.268 0.000 2.686 57 S HA 0.294 4.764 4.470 0.000 0.000 0.270 57 S C 0.904 175.482 174.600 -0.037 0.000 1.194 57 S CA -0.891 57.379 58.200 0.116 0.000 0.990 57 S CB 1.226 64.476 63.200 0.083 0.000 1.029 57 S HN 0.670 nan 8.310 nan 0.000 0.560 58 K N 0.962 121.277 120.400 -0.141 0.000 2.211 58 K HA -0.144 4.176 4.320 0.000 0.000 0.204 58 K C 0.893 177.217 176.600 -0.460 0.000 1.047 58 K CA 1.525 57.634 56.287 -0.298 0.000 0.935 58 K CB -0.269 32.112 32.500 -0.199 0.000 0.728 58 K HN 0.636 nan 8.250 nan 0.000 0.452 59 D N -1.464 118.779 120.400 -0.260 0.000 2.319 59 D HA -0.123 4.517 4.640 0.000 0.000 0.230 59 D C -0.081 176.181 176.300 -0.063 0.000 1.094 59 D CA -0.077 53.817 54.000 -0.176 0.000 0.856 59 D CB -0.483 40.293 40.800 -0.041 0.000 0.915 59 D HN 0.359 nan 8.370 nan 0.000 0.517 60 W N -0.011 121.260 121.300 -0.047 0.000 1.635 60 W HA -0.305 4.355 4.660 0.000 0.000 0.241 60 W C 0.500 176.787 176.519 -0.387 0.000 0.979 60 W CA 0.581 57.778 57.345 -0.247 0.000 0.421 60 W CB -2.364 26.921 29.460 -0.292 0.000 1.984 60 W HN 0.211 nan 8.180 nan 0.000 1.327 61 S N 0.996 116.666 115.700 -0.050 0.000 2.564 61 S HA 0.543 5.013 4.470 0.000 0.000 0.278 61 S C -0.133 174.252 174.600 -0.359 0.000 1.333 61 S CA -0.621 57.484 58.200 -0.159 0.000 1.048 61 S CB 0.715 63.895 63.200 -0.033 0.000 0.900 61 S HN 0.071 nan 8.310 nan 0.000 0.505 62 F N 1.545 121.253 119.950 -0.403 0.000 2.378 62 F HA 0.557 5.084 4.527 0.000 0.000 0.319 62 F C 0.269 175.637 175.800 -0.720 0.000 1.155 62 F CA -0.585 57.061 58.000 -0.590 0.000 1.157 62 F CB 0.615 39.140 39.000 -0.792 0.000 1.252 62 F HN 0.767 nan 8.300 nan 0.000 0.550 63 Y N -0.664 119.560 120.300 -0.127 0.000 2.513 63 Y HA 0.815 5.365 4.550 0.000 0.000 0.340 63 Y C -2.080 173.939 175.900 0.198 0.000 1.055 63 Y CA -1.911 56.172 58.100 -0.029 0.000 1.020 63 Y CB 1.013 39.458 38.460 -0.024 0.000 1.301 63 Y HN 0.483 nan 8.280 nan 0.000 0.453 64 L N 3.833 125.306 121.223 0.416 0.000 2.434 64 L HA 0.563 4.903 4.340 0.000 0.000 0.260 64 L C -1.673 175.481 176.870 0.474 0.000 0.983 64 L CA -1.101 53.974 54.840 0.393 0.000 0.820 64 L CB 2.631 44.903 42.059 0.354 0.000 1.361 64 L HN 0.754 nan 8.230 nan 0.000 0.410 65 L N 2.014 123.493 121.223 0.427 0.000 2.313 65 L HA 0.549 4.889 4.340 0.000 0.000 0.283 65 L C -1.466 175.582 176.870 0.298 0.000 1.013 65 L CA 0.044 55.164 54.840 0.467 0.000 0.816 65 L CB 1.081 43.373 42.059 0.388 0.000 1.236 65 L HN 0.277 nan 8.230 nan 0.000 0.419 66 Y N 5.450 125.924 120.300 0.290 0.000 2.360 66 Y HA 0.628 5.178 4.550 0.000 0.000 0.337 66 Y C -0.674 175.330 175.900 0.173 0.000 1.039 66 Y CA -0.129 58.075 58.100 0.172 0.000 1.109 66 Y CB 1.485 39.980 38.460 0.058 0.000 1.201 66 Y HN 0.598 nan 8.280 nan 0.000 0.458 67 Y N -0.644 119.715 120.300 0.099 0.000 2.609 67 Y HA 0.796 5.346 4.550 0.000 0.000 0.336 67 Y C -1.013 174.924 175.900 0.062 0.000 1.129 67 Y CA -1.326 56.793 58.100 0.031 0.000 1.040 67 Y CB 1.839 40.310 38.460 0.019 0.000 1.310 67 Y HN 0.499 nan 8.280 nan 0.000 0.460 68 T N 1.156 115.804 114.554 0.156 0.000 2.942 68 T HA 0.204 4.555 4.350 0.000 0.000 0.327 68 T C -1.736 172.976 174.700 0.019 0.000 1.360 68 T CA -0.723 61.421 62.100 0.073 0.000 1.055 68 T CB 1.566 70.406 68.868 -0.047 0.000 1.261 68 T HN 0.918 nan 8.240 nan 0.000 0.485 69 E N 3.037 123.175 120.200 -0.104 0.000 2.384 69 E HA 0.406 4.756 4.350 0.000 0.000 0.266 69 E C -1.013 175.520 176.600 -0.113 0.000 1.012 69 E CA 0.084 56.218 56.400 -0.445 0.000 0.901 69 E CB 0.334 29.805 29.700 -0.381 0.000 0.967 69 E HN 0.499 nan 8.360 nan 0.000 0.435 70 F N 0.217 119.922 119.950 -0.409 0.000 2.741 70 F HA 0.420 4.947 4.527 0.000 0.000 0.311 70 F C -1.696 173.961 175.800 -0.239 0.000 1.149 70 F CA -1.073 56.752 58.000 -0.293 0.000 0.930 70 F CB 1.282 40.030 39.000 -0.421 0.000 1.312 70 F HN 0.075 nan 8.300 nan 0.000 0.450 71 T N 3.920 118.194 114.554 -0.466 0.000 2.864 71 T HA 0.527 4.877 4.350 0.000 0.000 0.310 71 T C -2.785 171.625 174.700 -0.482 0.000 1.040 71 T CA -1.096 60.703 62.100 -0.502 0.000 0.977 71 T CB 1.377 70.131 68.868 -0.190 0.000 0.976 71 T HN 0.389 nan 8.240 nan 0.000 0.459 72 P HA 0.352 nan 4.420 nan 0.000 0.271 72 P C -0.213 177.112 177.300 0.042 0.000 1.233 72 P CA -0.177 62.831 63.100 -0.153 0.000 0.789 72 P CB 0.536 32.234 31.700 -0.003 0.000 0.951 73 T N -3.353 111.307 114.554 0.177 0.000 2.802 73 T HA 0.255 4.605 4.350 0.000 0.000 0.311 73 T C 0.405 175.182 174.700 0.129 0.000 1.405 73 T CA -0.725 61.446 62.100 0.117 0.000 1.016 73 T CB 1.202 70.133 68.868 0.105 0.000 1.352 73 T HN 0.177 nan 8.240 nan 0.000 0.498 74 E N 0.450 120.695 120.200 0.075 0.000 2.418 74 E HA -0.030 4.320 4.350 0.000 0.000 0.197 74 E C 1.611 178.244 176.600 0.055 0.000 1.026 74 E CA 0.773 57.206 56.400 0.054 0.000 0.862 74 E CB 0.136 29.854 29.700 0.029 0.000 0.799 74 E HN 0.779 nan 8.360 nan 0.000 0.518 75 K N 0.205 120.643 120.400 0.064 0.000 2.102 75 K HA 0.054 4.374 4.320 0.000 0.000 0.206 75 K C 0.566 177.197 176.600 0.052 0.000 1.031 75 K CA 0.008 56.323 56.287 0.047 0.000 0.962 75 K CB -0.262 32.259 32.500 0.034 0.000 0.811 75 K HN -0.183 nan 8.250 nan 0.000 0.453 76 D N 2.893 123.336 120.400 0.071 0.000 2.525 76 D HA 0.011 4.651 4.640 0.000 0.000 0.235 76 D C -0.365 175.956 176.300 0.035 0.000 1.137 76 D CA 0.765 54.771 54.000 0.010 0.000 0.868 76 D CB 0.622 41.442 40.800 0.033 0.000 1.180 76 D HN 0.195 nan 8.370 nan 0.000 0.465 77 E N 1.376 121.517 120.200 -0.098 0.000 2.179 77 E HA 0.341 4.691 4.350 0.000 0.000 0.275 77 E C -0.728 175.780 176.600 -0.154 0.000 0.945 77 E CA -0.627 55.776 56.400 0.006 0.000 0.792 77 E CB 1.372 31.077 29.700 0.009 0.000 1.125 77 E HN 0.348 nan 8.360 nan 0.000 0.397 78 Y N 0.200 120.670 120.300 0.282 0.000 2.524 78 Y HA 0.659 5.209 4.550 0.000 0.000 0.344 78 Y C 0.064 176.071 175.900 0.178 0.000 1.012 78 Y CA -0.614 57.612 58.100 0.210 0.000 1.068 78 Y CB 2.331 40.915 38.460 0.207 0.000 1.249 78 Y HN 0.624 nan 8.280 nan 0.000 0.468 79 A N 0.444 123.406 122.820 0.237 0.000 2.599 79 A HA 0.659 4.979 4.320 0.000 0.000 0.290 79 A C -1.935 175.692 177.584 0.072 0.000 1.101 79 A CA -0.733 51.394 52.037 0.151 0.000 0.674 79 A CB 1.071 20.133 19.000 0.103 0.000 1.277 79 A HN 0.812 nan 8.150 nan 0.000 0.419 80 c N 0.755 119.383 118.600 0.047 0.000 2.345 80 c HA 0.790 5.360 4.570 0.000 0.000 0.323 80 c C 0.047 174.120 174.090 -0.028 0.000 1.276 80 c CA -0.456 55.868 56.329 -0.008 0.000 1.543 80 c CB 0.232 42.738 42.510 -0.007 0.000 2.211 80 c HN 0.820 nan 8.230 nan 0.000 0.493 81 R N 4.568 125.029 120.500 -0.065 0.000 2.255 81 R HA 0.723 5.063 4.340 0.000 0.000 0.326 81 R C -1.456 174.770 176.300 -0.123 0.000 0.986 81 R CA -0.270 55.786 56.100 -0.073 0.000 0.847 81 R CB 1.219 31.479 30.300 -0.066 0.000 1.111 81 R HN 0.677 nan 8.270 nan 0.000 0.452 82 V N 4.352 124.202 119.914 -0.106 0.000 2.588 82 V HA 0.370 4.490 4.120 0.000 0.000 0.304 82 V C -0.496 175.537 176.094 -0.102 0.000 1.042 82 V CA -0.892 61.323 62.300 -0.142 0.000 0.877 82 V CB 1.859 33.592 31.823 -0.149 0.000 0.996 82 V HN 0.822 nan 8.190 nan 0.000 0.425 83 N N 2.174 120.807 118.700 -0.112 0.000 2.296 83 N HA 0.548 5.288 4.740 0.000 0.000 0.294 83 N C -1.500 173.995 175.510 -0.026 0.000 1.033 83 N CA -0.556 52.456 53.050 -0.062 0.000 0.839 83 N CB 1.404 39.851 38.487 -0.068 0.000 1.395 83 N HN 0.902 nan 8.380 nan 0.000 0.479 84 H N 2.316 121.315 119.070 -0.119 0.000 3.037 84 H HA 0.104 4.660 4.556 0.000 0.000 0.355 84 H C 0.248 175.543 175.328 -0.055 0.000 1.263 84 H CA -0.599 55.381 56.048 -0.114 0.000 1.129 84 H CB 2.117 31.799 29.762 -0.133 0.000 1.861 84 H HN 0.364 nan 8.280 nan 0.000 0.546 85 V N 2.727 122.332 119.914 -0.516 0.000 2.380 85 V HA -0.256 3.864 4.120 0.000 0.000 0.251 85 V C 2.193 178.220 176.094 -0.111 0.000 1.063 85 V CA 3.132 65.261 62.300 -0.285 0.000 1.055 85 V CB -0.638 31.000 31.823 -0.310 0.000 0.657 85 V HN 0.939 nan 8.190 nan 0.000 0.455 86 T N -1.943 112.609 114.554 -0.003 0.000 3.113 86 T HA 0.077 4.427 4.350 0.000 0.000 0.263 86 T C 0.575 175.324 174.700 0.083 0.000 1.143 86 T CA 0.420 62.587 62.100 0.111 0.000 1.090 86 T CB -0.497 68.519 68.868 0.246 0.000 0.922 86 T HN 0.388 nan 8.240 nan 0.000 0.521 87 L N 2.118 123.379 121.223 0.064 0.000 2.307 87 L HA 0.399 4.739 4.340 0.000 0.000 0.284 87 L C 1.496 178.372 176.870 0.011 0.000 1.023 87 L CA -0.746 54.118 54.840 0.039 0.000 0.810 87 L CB 1.818 43.901 42.059 0.039 0.000 1.231 87 L HN 0.141 nan 8.230 nan 0.000 0.423 88 S N 1.573 117.279 115.700 0.010 0.000 2.387 88 S HA -0.011 4.459 4.470 0.000 0.000 0.226 88 S C 0.539 175.137 174.600 -0.004 0.000 1.026 88 S CA 0.354 58.554 58.200 0.001 0.000 0.972 88 S CB -0.023 63.179 63.200 0.004 0.000 0.814 88 S HN 0.709 nan 8.310 nan 0.000 0.477 89 Q N 0.773 120.572 119.800 -0.002 0.000 2.421 89 Q HA 0.549 4.889 4.340 0.000 0.000 0.280 89 Q C -3.104 172.890 176.000 -0.009 0.000 1.085 89 Q CA -2.396 53.403 55.803 -0.007 0.000 0.807 89 Q CB 1.803 30.539 28.738 -0.004 0.000 1.405 89 Q HN 0.058 nan 8.270 nan 0.000 0.419 90 P HA -0.023 nan 4.420 nan 0.000 0.266 90 P C -1.186 176.104 177.300 -0.017 0.000 1.195 90 P CA 0.021 63.106 63.100 -0.025 0.000 0.768 90 P CB 0.517 32.197 31.700 -0.033 0.000 0.838 91 K N 3.226 123.614 120.400 -0.020 0.000 2.185 91 K HA 0.396 4.716 4.320 0.000 0.000 0.269 91 K C -0.750 175.844 176.600 -0.010 0.000 0.987 91 K CA -0.538 55.744 56.287 -0.008 0.000 0.865 91 K CB 0.560 33.058 32.500 -0.003 0.000 1.090 91 K HN 0.333 nan 8.250 nan 0.000 0.450 92 I N 5.118 125.690 120.570 0.004 0.000 2.355 92 I HA 0.225 4.395 4.170 0.000 0.000 0.288 92 I C -0.451 175.685 176.117 0.032 0.000 0.999 92 I CA -0.852 60.455 61.300 0.012 0.000 1.163 92 I CB 1.308 39.316 38.000 0.014 0.000 1.316 92 I HN 0.286 nan 8.210 nan 0.000 0.454 93 V N 7.224 127.165 119.914 0.045 0.000 2.347 93 V HA 0.304 4.425 4.120 0.000 0.000 0.280 93 V C 0.453 176.611 176.094 0.107 0.000 1.021 93 V CA -0.926 61.418 62.300 0.074 0.000 0.847 93 V CB 1.594 33.466 31.823 0.082 0.000 0.990 93 V HN 0.615 nan 8.190 nan 0.000 0.444 94 K N 3.472 123.942 120.400 0.117 0.000 2.218 94 K HA 0.175 4.495 4.320 0.000 0.000 0.276 94 K C -0.475 176.270 176.600 0.241 0.000 1.022 94 K CA -0.502 55.881 56.287 0.161 0.000 0.946 94 K CB 1.084 33.652 32.500 0.113 0.000 1.000 94 K HN 0.670 nan 8.250 nan 0.000 0.468 95 W N 4.612 125.974 121.300 0.103 0.000 2.446 95 W HA 0.016 4.676 4.660 0.000 0.000 0.316 95 W C -0.478 176.115 176.519 0.124 0.000 1.376 95 W CA -0.180 57.236 57.345 0.118 0.000 1.300 95 W CB 0.081 29.625 29.460 0.141 0.000 1.351 95 W HN 0.436 nan 8.180 nan 0.000 0.530 96 D N 5.162 125.507 120.400 -0.091 0.000 2.256 96 D HA 0.227 4.867 4.640 0.000 0.000 0.240 96 D C 1.207 177.254 176.300 -0.422 0.000 1.062 96 D CA -0.360 53.493 54.000 -0.246 0.000 0.832 96 D CB 1.226 41.998 40.800 -0.047 0.000 1.135 96 D HN 0.547 nan 8.370 nan 0.000 0.484 97 R N 1.831 121.997 120.500 -0.557 0.000 2.127 97 R HA -0.083 4.257 4.340 0.000 0.000 0.238 97 R C 0.089 176.340 176.300 -0.081 0.000 1.134 97 R CA 1.007 56.873 56.100 -0.391 0.000 0.975 97 R CB 0.214 30.308 30.300 -0.343 0.000 0.865 97 R HN 0.450 nan 8.270 nan 0.000 0.447 98 D N -0.452 119.909 120.400 -0.064 0.000 2.460 98 D HA 0.129 4.769 4.640 0.000 0.000 0.229 98 D C 0.285 176.601 176.300 0.028 0.000 1.170 98 D CA 0.398 54.397 54.000 -0.002 0.000 0.827 98 D CB 0.469 41.260 40.800 -0.015 0.000 0.973 98 D HN 0.027 nan 8.370 nan 0.000 0.496 99 M N 0.000 119.639 119.600 0.066 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.356 55.300 0.093 0.000 0.988 99 M CB 0.000 32.661 32.600 0.102 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411