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 2bx5_1_M DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSIS SYLNWYQQKP GKAPKLLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYSTPNTFGQ DATA SEQUENCE GTKVEI 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.317 176.300 0.029 0.000 2.045 1 D CA 0.000 54.018 54.000 0.030 0.000 0.868 1 D CB 0.000 40.814 40.800 0.024 0.000 0.688 2 I N 3.464 124.054 120.570 0.032 0.000 2.321 2 I HA 0.270 4.440 4.170 -0.000 0.000 0.291 2 I C 0.390 176.520 176.117 0.022 0.000 0.998 2 I CA -0.815 60.497 61.300 0.020 0.000 1.227 2 I CB 1.346 39.352 38.000 0.010 0.000 1.368 2 I HN 0.247 nan 8.210 nan 0.000 0.466 3 Q N 5.702 125.514 119.800 0.020 0.000 2.395 3 Q HA 0.271 4.611 4.340 -0.000 0.000 0.271 3 Q C -0.626 175.390 176.000 0.026 0.000 1.026 3 Q CA 0.169 55.988 55.803 0.027 0.000 0.900 3 Q CB 0.809 29.563 28.738 0.026 0.000 1.266 3 Q HN 0.429 nan 8.270 nan 0.000 0.430 4 M N 1.373 120.995 119.600 0.037 0.000 2.035 4 M HA 0.197 4.677 4.480 -0.000 0.000 0.286 4 M C -1.179 175.151 176.300 0.050 0.000 0.907 4 M CA -0.092 55.225 55.300 0.029 0.000 0.935 4 M CB 1.562 34.168 32.600 0.009 0.000 1.557 4 M HN 0.351 nan 8.290 nan 0.000 0.426 5 T N 3.115 117.703 114.554 0.056 0.000 2.811 5 T HA 0.325 4.675 4.350 -0.000 0.000 0.309 5 T C -0.227 174.527 174.700 0.089 0.000 1.005 5 T CA -0.360 61.781 62.100 0.068 0.000 0.955 5 T CB 0.157 69.062 68.868 0.061 0.000 0.970 5 T HN 0.577 nan 8.240 nan 0.000 0.496 6 Q N 2.982 122.841 119.800 0.098 0.000 2.279 6 Q HA 0.461 4.801 4.340 -0.000 0.000 0.256 6 Q C -0.680 175.390 176.000 0.117 0.000 0.937 6 Q CA -0.516 55.365 55.803 0.130 0.000 0.933 6 Q CB 0.520 29.345 28.738 0.145 0.000 1.189 6 Q HN 0.705 nan 8.270 nan 0.000 0.417 7 S N 4.594 120.377 115.700 0.137 0.000 2.571 7 S HA 0.700 5.170 4.470 -0.000 0.000 0.284 7 S C -2.750 171.899 174.600 0.082 0.000 1.128 7 S CA -1.208 57.047 58.200 0.092 0.000 0.970 7 S CB 2.128 65.372 63.200 0.073 0.000 1.039 7 S HN 0.539 nan 8.310 nan 0.000 0.485 8 P HA 0.557 nan 4.420 nan 0.000 0.339 8 P C 0.732 178.044 177.300 0.020 0.000 1.267 8 P CA -0.245 62.872 63.100 0.028 0.000 0.801 8 P CB 0.934 32.638 31.700 0.005 0.000 1.860 9 S N -1.089 114.613 115.700 0.003 0.000 2.860 9 S HA 0.205 4.675 4.470 -0.000 0.000 0.181 9 S C 0.996 175.581 174.600 -0.025 0.000 0.763 9 S CA 0.675 58.873 58.200 -0.003 0.000 0.829 9 S CB -1.181 62.022 63.200 0.005 0.000 0.793 9 S HN 0.620 nan 8.310 nan 0.000 0.614 10 S N 0.710 116.396 115.700 -0.024 0.000 2.655 10 S HA 0.703 5.173 4.470 -0.000 0.000 0.265 10 S C -0.634 173.936 174.600 -0.049 0.000 1.240 10 S CA -0.508 57.670 58.200 -0.036 0.000 0.986 10 S CB 1.050 64.238 63.200 -0.021 0.000 0.985 10 S HN 0.737 nan 8.310 nan 0.000 0.562 11 L N 0.423 121.609 121.223 -0.063 0.000 3.481 11 L HA 0.362 4.702 4.340 -0.000 0.000 0.267 11 L C -1.501 175.323 176.870 -0.077 0.000 0.972 11 L CA 0.030 54.826 54.840 -0.072 0.000 1.150 11 L CB 1.528 43.529 42.059 -0.097 0.000 1.902 11 L HN 0.817 nan 8.230 nan 0.000 0.561 12 S N 3.089 118.755 115.700 -0.056 0.000 2.498 12 S HA 0.925 5.395 4.470 -0.000 0.000 0.317 12 S C -0.225 174.347 174.600 -0.047 0.000 1.090 12 S CA 0.016 58.188 58.200 -0.046 0.000 1.089 12 S CB 1.694 64.881 63.200 -0.022 0.000 0.997 12 S HN 0.762 nan 8.310 nan 0.000 0.470 13 A N 2.527 125.316 122.820 -0.052 0.000 2.389 13 A HA 0.938 5.258 4.320 -0.000 0.000 0.293 13 A C -0.136 177.428 177.584 -0.033 0.000 1.186 13 A CA -0.782 51.224 52.037 -0.052 0.000 0.828 13 A CB 1.064 20.017 19.000 -0.078 0.000 1.369 13 A HN 0.812 nan 8.150 nan 0.000 0.446 14 S N -0.884 114.795 115.700 -0.036 0.000 2.621 14 S HA 0.583 5.053 4.470 -0.000 0.000 0.302 14 S C -0.482 174.101 174.600 -0.028 0.000 1.093 14 S CA -0.628 57.557 58.200 -0.024 0.000 1.017 14 S CB 1.146 64.330 63.200 -0.025 0.000 1.077 14 S HN 1.018 nan 8.310 nan 0.000 0.517 15 V N 1.958 121.862 119.914 -0.017 0.000 2.393 15 V HA 0.503 4.623 4.120 -0.000 0.000 0.257 15 V C 1.420 177.495 176.094 -0.030 0.000 1.040 15 V CA 0.689 62.979 62.300 -0.017 0.000 1.097 15 V CB -0.982 30.839 31.823 -0.003 0.000 1.101 15 V HN 1.533 nan 8.190 nan 0.000 0.479 16 G N 3.051 111.822 108.800 -0.048 0.000 2.135 16 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.183 16 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.183 16 G C -0.242 174.617 174.900 -0.068 0.000 1.004 16 G CA -0.139 44.925 45.100 -0.061 0.000 0.677 16 G HN 0.628 nan 8.290 nan 0.000 0.512 17 D N -0.338 120.018 120.400 -0.072 0.000 2.332 17 D HA 0.541 5.181 4.640 -0.000 0.000 0.252 17 D C 0.781 177.020 176.300 -0.102 0.000 1.050 17 D CA -0.706 53.248 54.000 -0.076 0.000 0.970 17 D CB 0.727 41.488 40.800 -0.065 0.000 1.141 17 D HN 0.342 nan 8.370 nan 0.000 0.485 18 R N 1.289 121.729 120.500 -0.100 0.000 2.202 18 R HA 0.364 4.704 4.340 -0.000 0.000 0.334 18 R C -1.279 174.943 176.300 -0.130 0.000 1.036 18 R CA -0.518 55.509 56.100 -0.123 0.000 0.878 18 R CB 0.368 30.604 30.300 -0.106 0.000 1.067 18 R HN 0.111 nan 8.270 nan 0.000 0.457 19 V N 4.827 124.639 119.914 -0.170 0.000 2.406 19 V HA 0.186 4.306 4.120 -0.000 0.000 0.272 19 V C 0.062 176.050 176.094 -0.176 0.000 1.043 19 V CA -0.320 61.875 62.300 -0.176 0.000 0.915 19 V CB 1.484 33.171 31.823 -0.227 0.000 0.988 19 V HN 0.831 nan 8.190 nan 0.000 0.466 20 T N 7.017 121.489 114.554 -0.137 0.000 2.767 20 T HA 0.683 5.033 4.350 -0.000 0.000 0.288 20 T C -0.227 174.405 174.700 -0.113 0.000 0.963 20 T CA -0.141 61.887 62.100 -0.121 0.000 1.019 20 T CB 0.565 69.385 68.868 -0.080 0.000 0.923 20 T HN 0.438 nan 8.240 nan 0.000 0.468 21 I N 3.011 123.497 120.570 -0.139 0.000 2.533 21 I HA 0.507 4.677 4.170 -0.000 0.000 0.290 21 I C 0.178 176.314 176.117 0.032 0.000 1.056 21 I CA -1.005 60.242 61.300 -0.089 0.000 1.057 21 I CB 2.399 40.283 38.000 -0.192 0.000 1.240 21 I HN 0.637 nan 8.210 nan 0.000 0.423 22 T N 1.094 115.761 114.554 0.189 0.000 2.916 22 T HA 0.691 5.041 4.350 -0.000 0.000 0.292 22 T C -0.871 174.071 174.700 0.403 0.000 1.064 22 T CA -0.792 61.505 62.100 0.327 0.000 1.011 22 T CB 2.196 71.171 68.868 0.178 0.000 1.152 22 T HN 0.732 nan 8.240 nan 0.000 0.510 23 c N 0.928 119.774 118.600 0.410 0.000 2.985 23 c HA 0.893 5.463 4.570 -0.000 0.000 0.314 23 c C -1.028 173.218 174.090 0.259 0.000 1.215 23 c CA -0.519 55.957 56.329 0.246 0.000 1.414 23 c CB 1.534 44.055 42.510 0.018 0.000 1.842 23 c HN 1.215 nan 8.230 nan 0.000 0.477 24 R N 2.258 122.855 120.500 0.162 0.000 2.698 24 R HA 0.787 5.127 4.340 -0.000 0.000 0.275 24 R C -1.141 175.218 176.300 0.099 0.000 1.001 24 R CA -0.081 56.114 56.100 0.159 0.000 0.896 24 R CB 1.835 32.195 30.300 0.101 0.000 1.218 24 R HN 1.000 nan 8.270 nan 0.000 0.462 25 A N 1.439 124.318 122.820 0.098 0.000 2.304 25 A HA 0.330 4.650 4.320 -0.000 0.000 0.323 25 A C 0.857 178.452 177.584 0.019 0.000 1.195 25 A CA -0.073 51.987 52.037 0.039 0.000 0.826 25 A CB 1.085 20.096 19.000 0.019 0.000 1.184 25 A HN 0.998 nan 8.150 nan 0.000 0.496 26 S N 1.616 117.323 115.700 0.010 0.000 2.423 26 S HA -0.223 4.247 4.470 -0.000 0.000 0.238 26 S C 0.803 175.398 174.600 -0.009 0.000 1.028 26 S CA 1.767 59.970 58.200 0.005 0.000 1.000 26 S CB -0.589 62.616 63.200 0.008 0.000 0.797 26 S HN 0.984 nan 8.310 nan 0.000 0.487 27 Q N 0.133 119.915 119.800 -0.031 0.000 2.892 27 Q HA 0.568 4.908 4.340 -0.000 0.000 0.307 27 Q C -0.779 175.168 176.000 -0.088 0.000 1.039 27 Q CA -0.869 54.902 55.803 -0.053 0.000 0.792 27 Q CB 1.060 29.765 28.738 -0.055 0.000 1.504 27 Q HN 0.097 nan 8.270 nan 0.000 0.487 28 S N 0.361 115.995 115.700 -0.110 0.000 2.443 28 S HA 0.196 4.666 4.470 -0.000 0.000 0.284 28 S C -0.305 174.104 174.600 -0.318 0.000 1.206 28 S CA -0.546 57.577 58.200 -0.128 0.000 1.074 28 S CB -0.507 62.645 63.200 -0.079 0.000 0.963 28 S HN 0.484 nan 8.310 nan 0.000 0.501 29 I N 5.784 126.202 120.570 -0.252 0.000 2.661 29 I HA 0.273 4.443 4.170 -0.000 0.000 0.292 29 I C 1.160 177.199 176.117 -0.129 0.000 1.189 29 I CA 0.206 61.238 61.300 -0.447 0.000 1.123 29 I CB -0.214 37.660 38.000 -0.210 0.000 1.709 29 I HN 0.948 nan 8.210 nan 0.000 0.566 30 S N 2.953 118.604 115.700 -0.082 0.000 2.206 30 S HA -0.397 4.073 4.470 -0.000 0.000 0.454 30 S C 1.654 176.452 174.600 0.330 0.000 1.033 30 S CA 2.798 61.157 58.200 0.265 0.000 2.646 30 S CB -0.456 63.067 63.200 0.538 0.000 1.946 30 S HN 0.716 nan 8.310 nan 0.000 0.522 31 S N -1.683 114.308 115.700 0.486 0.000 2.820 31 S HA 0.328 4.798 4.470 -0.000 0.000 0.265 31 S C -0.866 173.773 174.600 0.065 0.000 1.043 31 S CA -0.446 57.870 58.200 0.195 0.000 1.245 31 S CB 0.064 63.264 63.200 -0.000 0.000 1.187 31 S HN 0.510 nan 8.310 nan 0.000 0.673 32 Y N 2.181 122.488 120.300 0.011 0.000 2.568 32 Y HA 0.588 5.138 4.550 -0.000 0.000 0.338 32 Y C -0.280 175.510 175.900 -0.183 0.000 1.245 32 Y CA -0.676 57.410 58.100 -0.023 0.000 1.667 32 Y CB -0.224 38.286 38.460 0.085 0.000 1.568 32 Y HN 0.222 nan 8.280 nan 0.000 0.471 33 L N 3.983 125.087 121.223 -0.199 0.000 2.406 33 L HA 0.549 4.889 4.340 -0.000 0.000 0.272 33 L C -1.277 175.318 176.870 -0.458 0.000 0.980 33 L CA -0.378 54.176 54.840 -0.475 0.000 0.831 33 L CB 1.077 42.609 42.059 -0.878 0.000 1.253 33 L HN 0.381 nan 8.230 nan 0.000 0.406 34 N N 4.071 122.396 118.700 -0.625 0.000 2.296 34 N HA 0.432 5.172 4.740 -0.000 0.000 0.294 34 N C -1.796 173.191 175.510 -0.872 0.000 1.033 34 N CA -0.384 52.270 53.050 -0.661 0.000 0.839 34 N CB 1.684 39.824 38.487 -0.578 0.000 1.395 34 N HN 0.432 nan 8.380 nan 0.000 0.479 35 W N 0.971 121.932 121.300 -0.564 0.000 2.632 35 W HA 0.449 5.109 4.660 -0.000 0.000 0.328 35 W C -0.681 175.562 176.519 -0.460 0.000 1.044 35 W CA -0.643 56.493 57.345 -0.349 0.000 1.225 35 W CB 1.255 30.631 29.460 -0.141 0.000 1.396 35 W HN 0.398 nan 8.180 nan 0.000 0.499 36 Y N 2.124 122.532 120.300 0.179 0.000 2.488 36 Y HA 0.168 4.718 4.550 -0.000 0.000 0.330 36 Y C 0.201 176.105 175.900 0.007 0.000 1.013 36 Y CA -1.073 57.063 58.100 0.059 0.000 1.304 36 Y CB 1.384 39.908 38.460 0.106 0.000 1.098 36 Y HN 0.312 nan 8.280 nan 0.000 0.498 37 Q N 4.185 123.953 119.800 -0.053 0.000 2.281 37 Q HA 0.049 4.389 4.340 -0.000 0.000 0.267 37 Q C -0.523 175.397 176.000 -0.134 0.000 1.053 37 Q CA -0.044 55.534 55.803 -0.376 0.000 0.905 37 Q CB 0.779 29.212 28.738 -0.509 0.000 1.195 37 Q HN 0.629 nan 8.270 nan 0.000 0.398 38 Q N 5.148 124.898 119.800 -0.083 0.000 2.425 38 Q HA 0.194 4.534 4.340 -0.000 0.000 0.254 38 Q C -0.930 175.083 176.000 0.022 0.000 1.032 38 Q CA -0.498 55.324 55.803 0.032 0.000 0.798 38 Q CB 0.893 29.734 28.738 0.171 0.000 1.210 38 Q HN 0.501 nan 8.270 nan 0.000 0.491 39 K N 4.145 124.559 120.400 0.023 0.000 2.469 39 K HA 0.096 4.416 4.320 -0.000 0.000 0.274 39 K C -2.234 174.443 176.600 0.129 0.000 0.983 39 K CA -0.833 55.518 56.287 0.107 0.000 0.974 39 K CB 0.422 32.964 32.500 0.071 0.000 0.913 39 K HN 0.486 nan 8.250 nan 0.000 0.493 40 P HA 0.173 nan 4.420 nan 0.000 0.287 40 P C 0.395 177.738 177.300 0.072 0.000 1.296 40 P CA -0.122 63.076 63.100 0.163 0.000 0.811 40 P CB 0.864 32.730 31.700 0.278 0.000 1.211 41 G N -0.914 107.921 108.800 0.059 0.000 2.412 41 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.252 41 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.252 41 G C 0.858 175.770 174.900 0.020 0.000 1.038 41 G CA 1.041 46.157 45.100 0.026 0.000 0.628 41 G HN 0.582 nan 8.290 nan 0.000 0.531 42 K N 0.010 120.427 120.400 0.029 0.000 3.860 42 K HA 0.736 5.056 4.320 -0.000 0.000 0.165 42 K C 0.415 177.018 176.600 0.006 0.000 1.146 42 K CA 0.335 56.631 56.287 0.015 0.000 1.673 42 K CB 0.520 33.029 32.500 0.014 0.000 2.306 42 K HN 1.130 nan 8.250 nan 0.000 0.504 43 A N 1.270 124.093 122.820 0.005 0.000 2.562 43 A HA 0.347 4.667 4.320 -0.000 0.000 0.305 43 A C -2.902 174.671 177.584 -0.019 0.000 1.059 43 A CA -1.097 50.927 52.037 -0.022 0.000 0.835 43 A CB 0.740 19.719 19.000 -0.034 0.000 1.299 43 A HN 0.129 nan 8.150 nan 0.000 0.392 44 P HA 0.107 nan 4.420 nan 0.000 0.258 44 P C -0.361 176.955 177.300 0.027 0.000 1.172 44 P CA 0.618 63.714 63.100 -0.008 0.000 0.762 44 P CB 0.407 32.011 31.700 -0.161 0.000 0.764 45 K N 2.339 122.797 120.400 0.096 0.000 2.245 45 K HA 0.468 4.788 4.320 -0.000 0.000 0.234 45 K C -0.159 176.540 176.600 0.165 0.000 1.021 45 K CA -1.043 55.298 56.287 0.090 0.000 0.898 45 K CB 0.983 33.485 32.500 0.003 0.000 1.163 45 K HN 0.260 nan 8.250 nan 0.000 0.459 46 L N 2.281 123.514 121.223 0.018 0.000 2.371 46 L HA 0.201 4.541 4.340 -0.000 0.000 0.272 46 L C 1.240 177.948 176.870 -0.270 0.000 1.124 46 L CA 0.465 55.172 54.840 -0.222 0.000 0.816 46 L CB 0.788 42.605 42.059 -0.403 0.000 1.129 46 L HN 0.609 nan 8.230 nan 0.000 0.448 47 L N 3.937 124.954 121.223 -0.344 0.000 2.586 47 L HA 0.363 4.703 4.340 -0.000 0.000 0.204 47 L C 0.052 176.783 176.870 -0.232 0.000 1.053 47 L CA 0.436 55.117 54.840 -0.265 0.000 0.856 47 L CB 0.421 42.347 42.059 -0.220 0.000 1.192 47 L HN 0.436 nan 8.230 nan 0.000 0.484 48 I N -3.256 117.131 120.570 -0.305 0.000 2.842 48 I HA 0.224 4.394 4.170 -0.000 0.000 0.297 48 I C -1.209 174.673 176.117 -0.393 0.000 1.380 48 I CA -0.930 60.263 61.300 -0.179 0.000 1.018 48 I CB 1.774 39.832 38.000 0.097 0.000 1.311 48 I HN 0.184 nan 8.210 nan 0.000 0.439 49 Y N 3.329 123.533 120.300 -0.160 0.000 3.165 49 Y HA -0.101 4.449 4.550 -0.000 0.000 0.187 49 Y C 0.837 176.697 175.900 -0.066 0.000 1.678 49 Y CA 0.329 58.371 58.100 -0.095 0.000 1.249 49 Y CB -1.478 36.944 38.460 -0.063 0.000 1.499 49 Y HN 1.240 nan 8.280 nan 0.000 0.461 50 A N -0.717 122.142 122.820 0.065 0.000 3.666 50 A HA 0.157 4.477 4.320 -0.000 0.000 0.212 50 A C 1.291 178.898 177.584 0.037 0.000 1.299 50 A CA 0.984 53.011 52.037 -0.017 0.000 0.969 50 A CB -1.969 16.997 19.000 -0.056 0.000 1.052 50 A HN 2.527 nan 8.150 nan 0.000 0.672 51 A N -2.907 119.964 122.820 0.085 0.000 3.100 51 A HA -0.109 4.211 4.320 -0.000 0.000 0.268 51 A C 1.625 179.319 177.584 0.183 0.000 1.227 51 A CA 2.427 54.595 52.037 0.218 0.000 0.967 51 A CB -2.011 17.188 19.000 0.332 0.000 1.066 51 A HN 2.150 nan 8.150 nan 0.000 0.787 52 S N -2.574 113.204 115.700 0.131 0.000 2.786 52 S HA 0.195 4.665 4.470 -0.000 0.000 0.269 52 S C 0.566 175.224 174.600 0.097 0.000 1.040 52 S CA 0.600 58.863 58.200 0.104 0.000 1.099 52 S CB 0.071 63.317 63.200 0.078 0.000 0.936 52 S HN 1.477 nan 8.310 nan 0.000 0.450 53 S N 2.999 118.767 115.700 0.113 0.000 2.560 53 S HA 0.239 4.709 4.470 -0.000 0.000 0.323 53 S C -0.176 174.503 174.600 0.133 0.000 1.191 53 S CA -0.198 58.083 58.200 0.134 0.000 1.231 53 S CB -0.755 62.550 63.200 0.175 0.000 1.224 53 S HN 0.398 nan 8.310 nan 0.000 0.545 54 L N 5.346 126.625 121.223 0.093 0.000 2.283 54 L HA 0.326 4.666 4.340 -0.000 0.000 0.287 54 L C 0.107 177.021 176.870 0.072 0.000 1.073 54 L CA -0.702 54.182 54.840 0.072 0.000 0.822 54 L CB 0.698 42.803 42.059 0.076 0.000 1.186 54 L HN 0.621 nan 8.230 nan 0.000 0.436 55 Q N 2.305 122.135 119.800 0.050 0.000 2.394 55 Q HA 0.206 4.546 4.340 -0.000 0.000 0.248 55 Q C -0.138 175.890 176.000 0.046 0.000 0.992 55 Q CA 0.168 56.008 55.803 0.061 0.000 0.888 55 Q CB 1.124 29.884 28.738 0.036 0.000 1.257 55 Q HN 0.570 nan 8.270 nan 0.000 0.462 56 S N 0.669 116.400 115.700 0.052 0.000 2.549 56 S HA 0.502 4.972 4.470 -0.000 0.000 0.279 56 S C 0.905 175.526 174.600 0.034 0.000 1.321 56 S CA 0.435 58.661 58.200 0.044 0.000 1.054 56 S CB 0.575 63.800 63.200 0.042 0.000 0.899 56 S HN 0.813 nan 8.310 nan 0.000 0.497 57 G N 1.810 110.630 108.800 0.034 0.000 2.882 57 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.198 57 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.198 57 G C 0.162 175.080 174.900 0.031 0.000 1.977 57 G CA -0.223 44.892 45.100 0.025 0.000 1.541 57 G HN 1.183 nan 8.290 nan 0.000 0.567 58 V N 4.547 124.465 119.914 0.006 0.000 2.493 58 V HA 0.530 4.650 4.120 -0.000 0.000 0.292 58 V C -1.726 174.457 176.094 0.148 0.000 1.016 58 V CA -0.288 62.027 62.300 0.024 0.000 1.097 58 V CB 1.141 32.892 31.823 -0.121 0.000 0.947 58 V HN 0.352 nan 8.190 nan 0.000 0.479 59 P HA 0.209 nan 4.420 nan 0.000 0.218 59 P C 0.765 178.155 177.300 0.150 0.000 1.793 59 P CA 0.593 63.797 63.100 0.173 0.000 0.941 59 P CB -0.085 31.707 31.700 0.153 0.000 1.919 60 S N 0.957 116.748 115.700 0.152 0.000 2.489 60 S HA -0.391 4.079 4.470 -0.000 0.000 0.243 60 S C 1.700 176.331 174.600 0.050 0.000 1.283 60 S CA 1.746 60.001 58.200 0.092 0.000 1.635 60 S CB -2.142 61.089 63.200 0.051 0.000 2.140 60 S HN 0.523 nan 8.310 nan 0.000 0.658 61 R N 0.820 121.323 120.500 0.005 0.000 2.189 61 R HA 0.353 4.693 4.340 -0.000 0.000 0.218 61 R C 0.583 176.726 176.300 -0.260 0.000 1.074 61 R CA 0.889 56.891 56.100 -0.163 0.000 0.991 61 R CB -0.489 29.647 30.300 -0.273 0.000 0.883 61 R HN 0.474 nan 8.270 nan 0.000 0.457 62 F N 1.732 121.665 119.950 -0.027 0.000 2.389 62 F HA 0.325 4.852 4.527 -0.000 0.000 0.337 62 F C 0.609 176.372 175.800 -0.061 0.000 1.112 62 F CA 0.053 58.023 58.000 -0.051 0.000 1.192 62 F CB 1.461 40.448 39.000 -0.023 0.000 1.185 62 F HN 0.156 nan 8.300 nan 0.000 0.552 63 S N 0.118 115.869 115.700 0.085 0.000 2.611 63 S HA 0.870 5.340 4.470 -0.000 0.000 0.268 63 S C -0.785 173.797 174.600 -0.031 0.000 1.156 63 S CA -0.842 57.375 58.200 0.028 0.000 0.817 63 S CB 1.445 64.651 63.200 0.009 0.000 1.122 63 S HN 0.953 nan 8.310 nan 0.000 0.466 64 G N -0.644 108.180 108.800 0.041 0.000 2.605 64 G HA2 0.802 4.762 3.960 -0.000 0.000 0.296 64 G HA3 0.802 4.762 3.960 -0.000 0.000 0.296 64 G C -1.100 173.875 174.900 0.125 0.000 1.304 64 G CA -0.561 44.610 45.100 0.118 0.000 0.941 64 G HN 1.363 nan 8.290 nan 0.000 0.475 65 S N -1.391 114.419 115.700 0.184 0.000 2.614 65 S HA 0.680 5.150 4.470 -0.000 0.000 0.280 65 S C -0.103 174.578 174.600 0.136 0.000 1.111 65 S CA 1.026 59.302 58.200 0.127 0.000 0.847 65 S CB 0.772 64.006 63.200 0.057 0.000 1.079 65 S HN 2.844 nan 8.310 nan 0.000 0.452 66 G N 1.889 110.724 108.800 0.058 0.000 2.757 66 G HA2 0.330 4.290 3.960 -0.000 0.000 0.638 66 G HA3 0.330 4.290 3.960 -0.000 0.000 0.638 66 G C -0.409 174.473 174.900 -0.030 0.000 1.344 66 G CA -0.044 45.007 45.100 -0.081 0.000 0.855 66 G HN 1.850 nan 8.290 nan 0.000 0.537 67 S N -2.006 113.492 115.700 -0.337 0.000 2.663 67 S HA 0.839 5.309 4.470 -0.000 0.000 0.264 67 S C 1.113 175.627 174.600 -0.144 0.000 1.112 67 S CA 1.055 59.263 58.200 0.013 0.000 0.823 67 S CB 0.872 64.140 63.200 0.115 0.000 1.111 67 S HN 2.925 nan 8.310 nan 0.000 0.476 68 G N 0.747 109.619 108.800 0.120 0.000 5.155 68 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.239 68 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.239 68 G C 0.729 175.666 174.900 0.061 0.000 1.409 68 G CA 1.604 46.729 45.100 0.042 0.000 0.927 68 G HN 1.332 nan 8.290 nan 0.000 0.710 69 T N -1.097 113.439 114.554 -0.029 0.000 3.105 69 T HA 0.394 4.744 4.350 -0.000 0.000 0.257 69 T C -0.064 174.655 174.700 0.031 0.000 0.949 69 T CA 0.882 62.997 62.100 0.026 0.000 0.959 69 T CB 0.818 69.672 68.868 -0.023 0.000 1.205 69 T HN 0.597 nan 8.240 nan 0.000 0.496 70 D N -0.039 120.156 120.400 -0.343 0.000 2.498 70 D HA 0.630 5.270 4.640 -0.000 0.000 0.247 70 D C -1.579 174.316 176.300 -0.674 0.000 1.070 70 D CA -0.681 53.147 54.000 -0.287 0.000 0.842 70 D CB 1.179 41.865 40.800 -0.189 0.000 1.361 70 D HN 0.003 nan 8.370 nan 0.000 0.484 71 F N 0.386 120.409 119.950 0.122 0.000 2.593 71 F HA 0.534 5.061 4.527 -0.000 0.000 0.320 71 F C 0.366 176.335 175.800 0.281 0.000 1.060 71 F CA -0.646 57.491 58.000 0.229 0.000 0.940 71 F CB 2.734 41.891 39.000 0.262 0.000 1.268 71 F HN 0.047 nan 8.300 nan 0.000 0.475 72 T N 3.162 118.072 114.554 0.594 0.000 3.133 72 T HA 0.256 4.606 4.350 -0.000 0.000 0.368 72 T C -1.179 173.507 174.700 -0.024 0.000 1.190 72 T CA -0.315 61.912 62.100 0.212 0.000 1.282 72 T CB 0.395 69.330 68.868 0.111 0.000 1.042 72 T HN 0.306 nan 8.240 nan 0.000 0.536 73 L N 4.084 125.028 121.223 -0.465 0.000 2.295 73 L HA 0.426 4.766 4.340 -0.000 0.000 0.288 73 L C 0.026 176.654 176.870 -0.402 0.000 1.079 73 L CA 0.459 54.770 54.840 -0.882 0.000 0.830 73 L CB 0.234 41.366 42.059 -1.545 0.000 1.200 73 L HN 0.421 nan 8.230 nan 0.000 0.438 74 T N 6.870 121.271 114.554 -0.256 0.000 2.929 74 T HA 0.446 4.796 4.350 -0.000 0.000 0.331 74 T C 0.236 174.834 174.700 -0.169 0.000 1.120 74 T CA -0.121 61.877 62.100 -0.170 0.000 0.973 74 T CB -0.284 68.523 68.868 -0.103 0.000 1.036 74 T HN 0.362 nan 8.240 nan 0.000 0.502 75 I N 3.140 123.575 120.570 -0.225 0.000 2.291 75 I HA 0.126 4.296 4.170 -0.000 0.000 0.292 75 I C 1.844 177.784 176.117 -0.294 0.000 1.064 75 I CA -0.429 60.663 61.300 -0.346 0.000 1.269 75 I CB 1.063 38.802 38.000 -0.435 0.000 1.418 75 I HN 0.622 nan 8.210 nan 0.000 0.485 76 S N 4.112 119.652 115.700 -0.266 0.000 2.363 76 S HA -0.138 4.332 4.470 -0.000 0.000 0.218 76 S C 1.041 175.532 174.600 -0.183 0.000 1.035 76 S CA 1.113 59.202 58.200 -0.184 0.000 1.043 76 S CB -0.007 63.108 63.200 -0.142 0.000 0.986 76 S HN 0.612 nan 8.310 nan 0.000 0.423 77 S N -0.556 115.018 115.700 -0.210 0.000 2.677 77 S HA 0.761 5.231 4.470 -0.000 0.000 0.304 77 S C -1.398 173.077 174.600 -0.208 0.000 1.108 77 S CA -0.880 57.218 58.200 -0.169 0.000 0.944 77 S CB 1.383 64.511 63.200 -0.120 0.000 1.127 77 S HN 0.504 nan 8.310 nan 0.000 0.511 78 L N 2.726 123.864 121.223 -0.142 0.000 2.401 78 L HA 0.656 4.996 4.340 -0.000 0.000 0.266 78 L C -1.296 175.544 176.870 -0.049 0.000 0.991 78 L CA -0.170 54.598 54.840 -0.120 0.000 0.818 78 L CB 1.923 43.912 42.059 -0.118 0.000 1.321 78 L HN 0.817 nan 8.230 nan 0.000 0.413 79 Q N 3.743 123.541 119.800 -0.004 0.000 2.511 79 Q HA 0.493 4.833 4.340 -0.000 0.000 0.289 79 Q C -2.799 173.254 176.000 0.087 0.000 1.021 79 Q CA -1.851 53.973 55.803 0.035 0.000 0.785 79 Q CB 1.329 30.086 28.738 0.032 0.000 1.472 79 Q HN 0.291 nan 8.270 nan 0.000 0.411 80 P HA -0.324 nan 4.420 nan 0.000 0.214 80 P C 1.211 178.625 177.300 0.189 0.000 1.172 80 P CA 2.411 65.583 63.100 0.120 0.000 0.925 80 P CB -0.037 31.713 31.700 0.082 0.000 0.793 81 E N -0.122 120.174 120.200 0.160 0.000 2.265 81 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 81 E C 1.138 177.897 176.600 0.264 0.000 0.996 81 E CA 1.200 57.711 56.400 0.185 0.000 0.832 81 E CB -1.071 28.701 29.700 0.120 0.000 0.756 81 E HN 0.161 nan 8.360 nan 0.000 0.491 82 D N 0.926 121.486 120.400 0.266 0.000 2.389 82 D HA -0.121 4.519 4.640 -0.000 0.000 0.221 82 D C 0.154 176.691 176.300 0.395 0.000 0.974 82 D CA 0.256 54.473 54.000 0.362 0.000 0.923 82 D CB -0.793 40.199 40.800 0.321 0.000 0.892 82 D HN 0.250 nan 8.370 nan 0.000 0.518 83 F N 0.751 120.808 119.950 0.178 0.000 2.374 83 F HA 0.054 4.581 4.527 -0.000 0.000 0.405 83 F C 0.397 176.315 175.800 0.197 0.000 0.976 83 F CA -0.008 58.088 58.000 0.161 0.000 1.037 83 F CB -0.016 39.042 39.000 0.097 0.000 0.888 83 F HN -0.052 nan 8.300 nan 0.000 0.519 84 A N 3.917 126.816 122.820 0.132 0.000 2.467 84 A HA 0.646 4.966 4.320 -0.000 0.000 0.301 84 A C -0.842 176.868 177.584 0.209 0.000 1.126 84 A CA -0.744 51.386 52.037 0.155 0.000 0.632 84 A CB 1.120 20.047 19.000 -0.122 0.000 1.331 84 A HN 0.394 nan 8.150 nan 0.000 0.482 85 T N 1.602 116.153 114.554 -0.004 0.000 2.821 85 T HA 0.520 4.870 4.350 -0.000 0.000 0.307 85 T C -1.595 173.108 174.700 0.005 0.000 1.034 85 T CA 0.253 62.383 62.100 0.051 0.000 0.953 85 T CB -0.171 68.649 68.868 -0.080 0.000 0.968 85 T HN 0.350 nan 8.240 nan 0.000 0.462 86 Y N 3.123 123.416 120.300 -0.011 0.000 2.802 86 Y HA 0.365 4.915 4.550 -0.000 0.000 0.330 86 Y C 0.360 176.410 175.900 0.250 0.000 1.193 86 Y CA -2.084 56.107 58.100 0.152 0.000 1.427 86 Y CB -1.090 37.438 38.460 0.114 0.000 1.357 86 Y HN 0.563 nan 8.280 nan 0.000 0.501 87 Y N 0.844 121.363 120.300 0.365 0.000 2.385 87 Y HA 0.280 4.830 4.550 -0.000 0.000 0.346 87 Y C 1.056 177.111 175.900 0.258 0.000 1.270 87 Y CA -0.579 57.719 58.100 0.331 0.000 1.472 87 Y CB 0.577 39.270 38.460 0.389 0.000 1.354 87 Y HN 0.550 nan 8.280 nan 0.000 0.611 88 c N 0.728 119.409 118.600 0.134 0.000 2.698 88 c HA 0.736 5.306 4.570 -0.000 0.000 0.309 88 c C -0.981 172.790 174.090 -0.531 0.000 1.186 88 c CA -0.922 55.081 56.329 -0.542 0.000 1.474 88 c CB 1.282 43.039 42.510 -1.255 0.000 2.020 88 c HN 0.827 nan 8.230 nan 0.000 0.474 89 Q N 1.500 120.878 119.800 -0.705 0.000 2.331 89 Q HA 0.519 4.859 4.340 -0.000 0.000 0.272 89 Q C -1.217 174.517 176.000 -0.444 0.000 1.062 89 Q CA -0.070 55.370 55.803 -0.605 0.000 0.806 89 Q CB 2.541 30.809 28.738 -0.784 0.000 1.312 89 Q HN 0.963 nan 8.270 nan 0.000 0.431 90 Q N 0.439 120.077 119.800 -0.271 0.000 2.205 90 Q HA 0.562 4.902 4.340 -0.000 0.000 0.249 90 Q C -0.486 175.500 176.000 -0.023 0.000 0.948 90 Q CA -0.390 55.332 55.803 -0.135 0.000 0.895 90 Q CB 1.867 30.557 28.738 -0.080 0.000 1.249 90 Q HN 0.398 nan 8.270 nan 0.000 0.458 91 S N 1.381 117.132 115.700 0.085 0.000 2.801 91 S HA 0.116 4.586 4.470 -0.000 0.000 0.236 91 S C -0.779 173.910 174.600 0.148 0.000 0.852 91 S CA -0.546 57.726 58.200 0.120 0.000 1.089 91 S CB -0.445 62.838 63.200 0.138 0.000 1.376 91 S HN 0.805 nan 8.310 nan 0.000 0.470 92 Y N 2.033 122.269 120.300 -0.106 0.000 2.476 92 Y HA 0.442 4.992 4.550 -0.000 0.000 0.283 92 Y C 0.450 176.170 175.900 -0.301 0.000 1.109 92 Y CA 0.856 58.686 58.100 -0.449 0.000 1.246 92 Y CB 0.277 38.449 38.460 -0.480 0.000 1.068 92 Y HN 0.539 nan 8.280 nan 0.000 0.552 93 S N -0.024 115.686 115.700 0.017 0.000 2.579 93 S HA 0.446 4.916 4.470 -0.000 0.000 0.272 93 S C -0.550 174.053 174.600 0.004 0.000 1.141 93 S CA -0.330 57.836 58.200 -0.058 0.000 0.843 93 S CB 1.221 64.404 63.200 -0.028 0.000 1.122 93 S HN 0.343 nan 8.310 nan 0.000 0.468 94 T N 0.715 115.259 114.554 -0.016 0.000 2.856 94 T HA 0.669 5.019 4.350 -0.000 0.000 0.292 94 T C -2.440 172.269 174.700 0.015 0.000 0.980 94 T CA -1.175 60.929 62.100 0.006 0.000 1.091 94 T CB 0.254 69.118 68.868 -0.006 0.000 0.936 94 T HN 0.643 nan 8.240 nan 0.000 0.503 95 P HA 0.327 nan 4.420 nan 0.000 0.286 95 P C -0.545 176.794 177.300 0.065 0.000 1.269 95 P CA -0.773 62.350 63.100 0.038 0.000 0.787 95 P CB 0.364 32.084 31.700 0.032 0.000 0.920 96 N N 1.505 120.254 118.700 0.082 0.000 2.030 96 N HA -0.026 4.714 4.740 -0.000 0.000 0.292 96 N C -0.313 175.301 175.510 0.174 0.000 1.315 96 N CA 1.033 54.154 53.050 0.118 0.000 0.810 96 N CB -0.234 38.350 38.487 0.162 0.000 1.048 96 N HN 0.367 nan 8.380 nan 0.000 0.492 97 T N 1.625 116.254 114.554 0.124 0.000 2.812 97 T HA 0.491 4.841 4.350 -0.000 0.000 0.282 97 T C -0.048 174.733 174.700 0.135 0.000 0.990 97 T CA -0.630 61.563 62.100 0.156 0.000 0.960 97 T CB 0.650 69.568 68.868 0.083 0.000 0.948 97 T HN 0.112 nan 8.240 nan 0.000 0.438 98 F N 1.003 120.949 119.950 -0.008 0.000 2.321 98 F HA 0.711 5.238 4.527 -0.000 0.000 0.318 98 F C 1.476 177.299 175.800 0.039 0.000 1.129 98 F CA -0.108 57.899 58.000 0.011 0.000 1.074 98 F CB 0.523 39.511 39.000 -0.020 0.000 1.432 98 F HN 0.755 nan 8.300 nan 0.000 0.502 99 G N -0.503 108.479 108.800 0.304 0.000 2.975 99 G HA2 0.291 4.251 3.960 -0.000 0.000 0.159 99 G HA3 0.291 4.251 3.960 -0.000 0.000 0.159 99 G C 0.014 175.085 174.900 0.286 0.000 1.525 99 G CA -0.071 45.161 45.100 0.220 0.000 1.075 99 G HN 0.521 nan 8.290 nan 0.000 0.574 100 Q N -1.130 118.814 119.800 0.241 0.000 2.245 100 Q HA 0.332 4.672 4.340 -0.000 0.000 0.250 100 Q C 0.650 176.709 176.000 0.097 0.000 0.830 100 Q CA 0.607 56.541 55.803 0.220 0.000 0.950 100 Q CB 1.504 30.321 28.738 0.131 0.000 1.124 100 Q HN 1.654 nan 8.270 nan 0.000 0.502 101 G N 1.954 110.721 108.800 -0.056 0.000 3.439 101 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.686 101 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.686 101 G C -0.606 174.147 174.900 -0.244 0.000 1.075 101 G CA -0.263 44.523 45.100 -0.524 0.000 0.926 101 G HN 0.070 nan 8.290 nan 0.000 0.485 102 T N 3.652 118.161 114.554 -0.076 0.000 2.782 102 T HA 0.301 4.651 4.350 -0.000 0.000 0.298 102 T C 0.852 175.538 174.700 -0.023 0.000 0.944 102 T CA -0.060 62.023 62.100 -0.028 0.000 1.001 102 T CB 0.665 69.528 68.868 -0.009 0.000 0.932 102 T HN 0.531 nan 8.240 nan 0.000 0.524 103 K N 2.862 123.217 120.400 -0.074 0.000 2.351 103 K HA 0.212 4.532 4.320 -0.000 0.000 0.287 103 K C -0.510 175.992 176.600 -0.164 0.000 1.068 103 K CA -0.131 56.091 56.287 -0.107 0.000 0.998 103 K CB 0.319 32.766 32.500 -0.088 0.000 0.968 103 K HN 0.319 nan 8.250 nan 0.000 0.464 104 V N 5.572 125.351 119.914 -0.225 0.000 2.275 104 V HA 0.068 4.188 4.120 -0.000 0.000 0.272 104 V C 0.129 176.001 176.094 -0.369 0.000 1.028 104 V CA -0.715 61.434 62.300 -0.251 0.000 0.810 104 V CB 0.791 32.447 31.823 -0.279 0.000 1.043 104 V HN 0.657 nan 8.190 nan 0.000 0.453 105 E N 3.299 123.333 120.200 -0.276 0.000 2.391 105 E HA 0.507 4.857 4.350 -0.000 0.000 0.255 105 E C -0.416 176.156 176.600 -0.046 0.000 1.187 105 E CA -0.164 56.141 56.400 -0.157 0.000 0.941 105 E CB 1.691 31.381 29.700 -0.016 0.000 1.010 105 E HN 0.399 nan 8.360 nan 0.000 0.458 106 I N 0.000 120.608 120.570 0.064 0.000 2.984 106 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 106 I CA 0.000 61.331 61.300 0.052 0.000 1.566 106 I CB 0.000 38.048 38.000 0.079 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494