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 2a1b_1_L DATA FIRST_RESID 2 DATA SEQUENCE SIAVGMIETR GFPAVVEAAD SMVKAARVTL VGYEKIGSGR VTVIVRGDVS DATA SEQUENCE GVQASVSAGI EAANRVNGGE VLSTHIIARP HENLEYVLPI RYTEEVEQFR DATA SEQUENCE T 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.610 174.600 0.017 0.000 1.055 2 S CA 0.000 58.210 58.200 0.017 0.000 1.107 2 S CB 0.000 63.207 63.200 0.012 0.000 0.593 3 I N 1.090 121.677 120.570 0.027 0.000 3.275 3 I HA 0.297 4.467 4.170 0.000 0.000 0.345 3 I C 0.919 177.048 176.117 0.020 0.000 1.202 3 I CA 0.281 61.598 61.300 0.028 0.000 1.483 3 I CB -0.583 37.444 38.000 0.046 0.000 1.293 3 I HN 0.601 nan 8.210 nan 0.000 0.508 4 A N 5.457 128.285 122.820 0.013 0.000 2.630 4 A HA 0.125 4.445 4.320 0.000 0.000 0.231 4 A C 0.148 177.738 177.584 0.010 0.000 1.023 4 A CA 0.579 52.620 52.037 0.007 0.000 0.773 4 A CB 0.054 19.053 19.000 -0.001 0.000 0.923 4 A HN 1.235 nan 8.150 nan 0.000 0.497 5 V N 2.979 122.897 119.914 0.008 0.000 2.448 5 V HA 0.741 4.862 4.120 0.000 0.000 0.295 5 V C 0.457 176.559 176.094 0.012 0.000 1.025 5 V CA 0.409 62.716 62.300 0.012 0.000 0.859 5 V CB 1.502 33.333 31.823 0.013 0.000 0.988 5 V HN 1.520 nan 8.190 nan 0.000 0.431 6 G N 7.679 116.489 108.800 0.016 0.000 2.544 6 G HA2 0.697 4.657 3.960 0.000 0.000 0.313 6 G HA3 0.697 4.657 3.960 0.000 0.000 0.313 6 G C -0.804 174.114 174.900 0.029 0.000 1.316 6 G CA -0.724 44.385 45.100 0.014 0.000 0.944 6 G HN 1.069 nan 8.290 nan 0.000 0.489 7 M N 2.025 121.650 119.600 0.041 0.000 2.593 7 M HA 0.822 5.303 4.480 0.000 0.000 0.290 7 M C -1.690 174.640 176.300 0.051 0.000 1.244 7 M CA -1.230 54.099 55.300 0.049 0.000 0.857 7 M CB 2.954 35.587 32.600 0.055 0.000 1.738 7 M HN 0.449 nan 8.290 nan 0.000 0.461 8 I N 1.116 121.714 120.570 0.047 0.000 2.627 8 I HA 0.434 4.605 4.170 0.000 0.000 0.288 8 I C -1.382 174.761 176.117 0.044 0.000 1.202 8 I CA -0.102 61.223 61.300 0.041 0.000 1.050 8 I CB 2.307 40.322 38.000 0.026 0.000 1.264 8 I HN 1.070 nan 8.210 nan 0.000 0.429 9 E N 4.784 125.010 120.200 0.043 0.000 2.314 9 E HA 0.608 4.958 4.350 0.000 0.000 0.262 9 E C -1.127 175.496 176.600 0.038 0.000 1.093 9 E CA -0.230 56.198 56.400 0.046 0.000 0.908 9 E CB 1.674 31.398 29.700 0.040 0.000 1.091 9 E HN 0.651 nan 8.360 nan 0.000 0.425 10 T N 1.002 115.583 114.554 0.045 0.000 2.893 10 T HA 0.296 4.646 4.350 0.000 0.000 0.337 10 T C -1.688 173.041 174.700 0.048 0.000 1.587 10 T CA -0.685 61.436 62.100 0.035 0.000 1.066 10 T CB 1.040 69.919 68.868 0.019 0.000 1.414 10 T HN 0.460 nan 8.240 nan 0.000 0.488 11 R N 1.470 121.993 120.500 0.039 0.000 2.207 11 R HA 0.621 4.962 4.340 0.000 0.000 0.334 11 R C 0.194 176.525 176.300 0.052 0.000 1.013 11 R CA 1.041 57.169 56.100 0.046 0.000 0.858 11 R CB 0.546 30.866 30.300 0.034 0.000 1.094 11 R HN 1.150 nan 8.270 nan 0.000 0.457 12 G N 2.906 111.754 108.800 0.081 0.000 2.674 12 G HA2 -0.237 3.723 3.960 0.000 0.000 0.686 12 G HA3 -0.237 3.723 3.960 0.000 0.000 0.686 12 G C -0.540 174.444 174.900 0.139 0.000 1.195 12 G CA -0.445 44.715 45.100 0.100 0.000 0.776 12 G HN 0.549 nan 8.290 nan 0.000 0.654 13 F N 2.600 122.557 119.950 0.011 0.000 2.317 13 F HA 0.253 4.780 4.527 0.000 0.000 0.293 13 F C 0.035 175.813 175.800 -0.037 0.000 1.085 13 F CA 1.353 59.346 58.000 -0.012 0.000 1.390 13 F CB -0.283 38.707 39.000 -0.016 0.000 1.077 13 F HN 0.353 nan 8.300 nan 0.000 0.517 14 P HA -0.114 nan 4.420 nan 0.000 0.220 14 P C 1.249 178.440 177.300 -0.182 0.000 1.148 14 P CA 2.035 65.047 63.100 -0.146 0.000 0.803 14 P CB -0.198 31.497 31.700 -0.008 0.000 0.782 15 A N -1.039 121.709 122.820 -0.120 0.000 2.072 15 A HA -0.028 4.292 4.320 0.000 0.000 0.216 15 A C 2.223 179.729 177.584 -0.130 0.000 1.156 15 A CA 0.844 52.824 52.037 -0.095 0.000 0.701 15 A CB -1.340 17.636 19.000 -0.041 0.000 0.816 15 A HN 0.113 nan 8.150 nan 0.000 0.458 16 V N -0.406 119.393 119.914 -0.191 0.000 2.719 16 V HA -0.112 4.008 4.120 0.000 0.000 0.252 16 V C 2.330 178.253 176.094 -0.286 0.000 1.065 16 V CA 1.782 63.969 62.300 -0.189 0.000 1.086 16 V CB 0.011 31.746 31.823 -0.146 0.000 0.700 16 V HN 0.329 nan 8.190 nan 0.000 0.467 17 V N 0.133 119.771 119.914 -0.460 0.000 2.379 17 V HA -0.143 3.977 4.120 0.000 0.000 0.245 17 V C 2.527 178.486 176.094 -0.225 0.000 1.044 17 V CA 2.048 64.092 62.300 -0.427 0.000 1.036 17 V CB -0.612 30.881 31.823 -0.550 0.000 0.664 17 V HN 0.631 nan 8.190 nan 0.000 0.453 18 E N 1.111 121.201 120.200 -0.183 0.000 2.204 18 E HA -0.133 4.217 4.350 0.000 0.000 0.194 18 E C 2.024 178.574 176.600 -0.084 0.000 0.989 18 E CA 1.534 57.867 56.400 -0.111 0.000 0.824 18 E CB -0.372 29.274 29.700 -0.089 0.000 0.756 18 E HN 0.507 nan 8.360 nan 0.000 0.477 19 A N 0.549 123.316 122.820 -0.088 0.000 1.929 19 A HA 0.116 4.437 4.320 0.000 0.000 0.216 19 A C 2.401 179.956 177.584 -0.049 0.000 1.176 19 A CA 1.659 53.662 52.037 -0.056 0.000 0.628 19 A CB -0.778 18.194 19.000 -0.047 0.000 0.816 19 A HN 0.358 nan 8.150 nan 0.000 0.444 20 A N -0.239 122.539 122.820 -0.069 0.000 1.929 20 A HA -0.121 4.199 4.320 0.000 0.000 0.216 20 A C 1.805 179.364 177.584 -0.042 0.000 1.176 20 A CA 1.928 53.936 52.037 -0.050 0.000 0.628 20 A CB -0.577 18.381 19.000 -0.070 0.000 0.816 20 A HN 0.477 nan 8.150 nan 0.000 0.444 21 D N -0.574 119.791 120.400 -0.058 0.000 2.178 21 D HA -0.068 4.573 4.640 0.000 0.000 0.202 21 D C 2.113 178.395 176.300 -0.029 0.000 0.974 21 D CA 1.473 55.447 54.000 -0.043 0.000 0.841 21 D CB 0.107 40.876 40.800 -0.052 0.000 0.953 21 D HN 0.371 nan 8.370 nan 0.000 0.478 22 S N -0.582 115.100 115.700 -0.030 0.000 2.329 22 S HA -0.121 4.350 4.470 0.000 0.000 0.215 22 S C 2.050 176.642 174.600 -0.013 0.000 1.031 22 S CA 1.021 59.209 58.200 -0.021 0.000 0.985 22 S CB -0.301 62.886 63.200 -0.022 0.000 0.917 22 S HN 0.289 nan 8.310 nan 0.000 0.441 23 M N 0.985 120.578 119.600 -0.011 0.000 2.103 23 M HA -0.138 4.342 4.480 0.000 0.000 0.255 23 M C 2.234 178.535 176.300 0.001 0.000 1.074 23 M CA 1.377 56.675 55.300 -0.003 0.000 1.090 23 M CB -0.813 31.788 32.600 0.001 0.000 1.325 23 M HN 0.208 nan 8.290 nan 0.000 0.403 24 V N 0.157 120.072 119.914 0.001 0.000 2.913 24 V HA -0.208 3.912 4.120 0.000 0.000 0.260 24 V C 1.989 178.083 176.094 0.002 0.000 1.098 24 V CA 1.787 64.091 62.300 0.005 0.000 1.121 24 V CB -0.420 31.406 31.823 0.006 0.000 0.714 24 V HN 0.442 nan 8.190 nan 0.000 0.487 25 K N -0.312 120.086 120.400 -0.003 0.000 2.214 25 K HA 0.249 4.569 4.320 0.000 0.000 0.201 25 K C 2.125 178.723 176.600 -0.003 0.000 1.049 25 K CA 0.925 57.210 56.287 -0.004 0.000 0.978 25 K CB -0.190 32.306 32.500 -0.008 0.000 0.842 25 K HN 0.397 nan 8.250 nan 0.000 0.474 26 A N 1.365 124.182 122.820 -0.004 0.000 2.178 26 A HA 0.139 4.460 4.320 0.000 0.000 0.218 26 A C 0.861 178.444 177.584 -0.002 0.000 1.157 26 A CA 1.352 53.386 52.037 -0.004 0.000 0.689 26 A CB -0.174 18.823 19.000 -0.005 0.000 0.787 26 A HN 0.321 nan 8.150 nan 0.000 0.465 27 A N -1.741 121.079 122.820 0.001 0.000 2.557 27 A HA 0.660 4.980 4.320 0.000 0.000 0.292 27 A C -0.536 177.051 177.584 0.006 0.000 1.139 27 A CA -0.752 51.287 52.037 0.003 0.000 0.665 27 A CB 0.435 19.437 19.000 0.003 0.000 1.285 27 A HN -0.001 nan 8.150 nan 0.000 0.433 28 R N 0.943 121.448 120.500 0.008 0.000 4.496 28 R HA 0.299 4.639 4.340 0.000 0.000 0.211 28 R C -0.251 176.060 176.300 0.018 0.000 1.738 28 R CA 0.285 56.392 56.100 0.011 0.000 1.528 28 R CB -0.836 29.470 30.300 0.010 0.000 1.414 28 R HN 0.743 nan 8.270 nan 0.000 0.812 29 V N -2.245 117.681 119.914 0.021 0.000 2.715 29 V HA 0.565 4.685 4.120 0.000 0.000 0.310 29 V C 0.146 176.264 176.094 0.041 0.000 1.054 29 V CA -0.729 61.590 62.300 0.032 0.000 0.928 29 V CB 2.277 34.116 31.823 0.027 0.000 1.007 29 V HN 0.093 nan 8.190 nan 0.000 0.437 30 T N 5.839 120.431 114.554 0.063 0.000 2.743 30 T HA 0.467 4.818 4.350 0.000 0.000 0.292 30 T C -0.312 174.443 174.700 0.091 0.000 0.972 30 T CA -0.110 62.037 62.100 0.078 0.000 0.967 30 T CB 0.926 69.861 68.868 0.111 0.000 0.926 30 T HN 0.841 nan 8.240 nan 0.000 0.459 31 L N 6.902 128.170 121.223 0.074 0.000 2.530 31 L HA 0.168 4.508 4.340 0.000 0.000 0.273 31 L C 1.302 178.237 176.870 0.109 0.000 1.141 31 L CA 0.343 55.228 54.840 0.077 0.000 0.905 31 L CB 0.084 42.177 42.059 0.058 0.000 1.202 31 L HN 0.572 nan 8.230 nan 0.000 0.473 32 V N 2.876 122.858 119.914 0.114 0.000 2.725 32 V HA 0.647 4.768 4.120 0.000 0.000 0.247 32 V C 0.909 177.073 176.094 0.117 0.000 1.058 32 V CA 0.908 63.286 62.300 0.131 0.000 1.080 32 V CB -0.804 31.061 31.823 0.071 0.000 0.713 32 V HN 1.013 nan 8.190 nan 0.000 0.465 33 G N -0.523 108.347 108.800 0.117 0.000 2.316 33 G HA2 0.430 4.390 3.960 0.000 0.000 0.296 33 G HA3 0.430 4.390 3.960 0.000 0.000 0.296 33 G C -1.860 173.160 174.900 0.199 0.000 1.399 33 G CA -0.288 44.901 45.100 0.148 0.000 0.833 33 G HN 1.053 nan 8.290 nan 0.000 0.565 34 Y N -0.122 120.214 120.300 0.059 0.000 2.391 34 Y HA 0.846 5.397 4.550 0.000 0.000 0.341 34 Y C -0.642 175.296 175.900 0.063 0.000 0.965 34 Y CA -1.268 56.872 58.100 0.067 0.000 1.067 34 Y CB 2.512 41.032 38.460 0.100 0.000 1.199 34 Y HN 0.593 nan 8.280 nan 0.000 0.450 35 E N 3.618 123.779 120.200 -0.066 0.000 2.179 35 E HA 0.421 4.771 4.350 0.000 0.000 0.275 35 E C -1.626 174.900 176.600 -0.124 0.000 0.945 35 E CA -0.837 55.463 56.400 -0.167 0.000 0.792 35 E CB 1.281 30.946 29.700 -0.058 0.000 1.125 35 E HN 0.689 nan 8.360 nan 0.000 0.397 36 K N 4.521 124.813 120.400 -0.180 0.000 2.339 36 K HA 0.324 4.644 4.320 0.000 0.000 0.264 36 K C 0.022 176.597 176.600 -0.042 0.000 0.986 36 K CA -0.314 55.929 56.287 -0.073 0.000 0.866 36 K CB 1.093 33.532 32.500 -0.103 0.000 1.103 36 K HN 0.445 nan 8.250 nan 0.000 0.441 37 I N 1.487 122.054 120.570 -0.006 0.000 3.783 37 I HA 0.137 4.307 4.170 0.000 0.000 0.310 37 I C 0.788 176.904 176.117 -0.002 0.000 1.274 37 I CA -0.033 61.263 61.300 -0.007 0.000 1.294 37 I CB -0.082 37.918 38.000 0.001 0.000 1.051 37 I HN 0.851 nan 8.210 nan 0.000 0.435 38 G N 0.649 109.454 108.800 0.008 0.000 2.719 38 G HA2 0.094 4.055 3.960 0.000 0.000 0.686 38 G HA3 0.094 4.055 3.960 0.000 0.000 0.686 38 G C 0.219 175.129 174.900 0.017 0.000 1.201 38 G CA -0.326 44.780 45.100 0.010 0.000 0.768 38 G HN 0.748 nan 8.290 nan 0.000 0.629 39 S N -0.516 115.195 115.700 0.019 0.000 4.035 39 S HA 0.272 4.742 4.470 0.000 0.000 0.339 39 S C 2.629 177.247 174.600 0.031 0.000 1.040 39 S CA 1.340 59.552 58.200 0.020 0.000 0.972 39 S CB -1.327 61.882 63.200 0.014 0.000 0.855 39 S HN 3.255 nan 8.310 nan 0.000 0.496 40 G N 0.737 109.562 108.800 0.041 0.000 2.205 40 G HA2 -0.341 3.620 3.960 0.000 0.000 0.269 40 G HA3 -0.341 3.620 3.960 0.000 0.000 0.269 40 G C -0.059 174.884 174.900 0.070 0.000 0.977 40 G CA 0.851 45.986 45.100 0.057 0.000 0.652 40 G HN 0.986 nan 8.290 nan 0.000 0.539 41 R N -0.212 120.325 120.500 0.062 0.000 2.297 41 R HA 0.587 4.927 4.340 0.000 0.000 0.308 41 R C -0.152 176.203 176.300 0.092 0.000 1.029 41 R CA -0.039 56.100 56.100 0.065 0.000 0.929 41 R CB 2.029 32.354 30.300 0.041 0.000 1.046 41 R HN 0.691 nan 8.270 nan 0.000 0.461 42 V N -1.057 118.928 119.914 0.118 0.000 2.711 42 V HA 0.473 4.593 4.120 0.000 0.000 0.304 42 V C -0.437 175.749 176.094 0.153 0.000 1.097 42 V CA -0.828 61.578 62.300 0.177 0.000 0.906 42 V CB 1.978 33.998 31.823 0.328 0.000 1.015 42 V HN 0.694 nan 8.190 nan 0.000 0.427 43 T N 3.334 117.972 114.554 0.139 0.000 2.929 43 T HA 0.756 5.106 4.350 0.000 0.000 0.284 43 T C -0.398 174.392 174.700 0.151 0.000 1.014 43 T CA -0.579 61.587 62.100 0.110 0.000 1.051 43 T CB 2.015 70.924 68.868 0.068 0.000 1.028 43 T HN 0.761 nan 8.240 nan 0.000 0.485 44 V N 2.848 122.826 119.914 0.106 0.000 2.487 44 V HA 0.523 4.643 4.120 0.000 0.000 0.298 44 V C -0.615 175.523 176.094 0.075 0.000 1.028 44 V CA -0.779 61.584 62.300 0.105 0.000 0.860 44 V CB 1.460 33.317 31.823 0.056 0.000 0.991 44 V HN 0.724 nan 8.190 nan 0.000 0.427 45 I N 5.950 126.568 120.570 0.079 0.000 2.433 45 I HA 0.735 4.905 4.170 0.000 0.000 0.292 45 I C -0.290 175.861 176.117 0.056 0.000 1.001 45 I CA -0.934 60.401 61.300 0.057 0.000 1.119 45 I CB 1.918 39.946 38.000 0.047 0.000 1.289 45 I HN 0.469 nan 8.210 nan 0.000 0.438 46 V N 2.948 122.889 119.914 0.045 0.000 3.126 46 V HA 0.783 4.903 4.120 0.000 0.000 0.314 46 V C -0.694 175.427 176.094 0.045 0.000 1.138 46 V CA -0.784 61.545 62.300 0.049 0.000 1.034 46 V CB 2.346 34.193 31.823 0.039 0.000 1.075 46 V HN 0.693 nan 8.190 nan 0.000 0.442 47 R N 0.342 120.879 120.500 0.061 0.000 2.651 47 R HA 0.921 5.261 4.340 0.000 0.000 0.278 47 R C -0.022 176.316 176.300 0.063 0.000 1.010 47 R CA 0.075 56.212 56.100 0.062 0.000 0.896 47 R CB 1.577 31.931 30.300 0.091 0.000 1.211 47 R HN 1.582 nan 8.270 nan 0.000 0.456 48 G N 1.018 109.847 108.800 0.048 0.000 2.336 48 G HA2 0.141 4.101 3.960 0.000 0.000 0.286 48 G HA3 0.141 4.101 3.960 0.000 0.000 0.286 48 G C -1.412 173.504 174.900 0.027 0.000 1.269 48 G CA -0.826 44.298 45.100 0.040 0.000 0.873 48 G HN 0.388 nan 8.290 nan 0.000 0.494 49 D N -1.118 119.294 120.400 0.019 0.000 2.372 49 D HA 0.318 4.958 4.640 0.000 0.000 0.243 49 D C 1.688 177.991 176.300 0.005 0.000 1.297 49 D CA 0.422 54.429 54.000 0.012 0.000 0.958 49 D CB 1.518 42.323 40.800 0.008 0.000 1.114 49 D HN 0.481 nan 8.370 nan 0.000 0.496 50 V N 0.645 120.559 119.914 -0.000 0.000 2.270 50 V HA -0.202 3.918 4.120 0.000 0.000 0.245 50 V C 1.814 177.902 176.094 -0.010 0.000 1.043 50 V CA 2.477 64.772 62.300 -0.008 0.000 1.014 50 V CB -0.601 31.215 31.823 -0.011 0.000 0.645 50 V HN 0.665 nan 8.190 nan 0.000 0.447 51 S N -0.177 115.519 115.700 -0.007 0.000 2.481 51 S HA 0.079 4.549 4.470 0.000 0.000 0.231 51 S C 1.945 176.542 174.600 -0.005 0.000 0.996 51 S CA 0.960 59.155 58.200 -0.008 0.000 0.942 51 S CB -0.441 62.755 63.200 -0.006 0.000 0.768 51 S HN 0.742 nan 8.310 nan 0.000 0.520 52 G N 1.505 110.305 108.800 -0.001 0.000 2.395 52 G HA2 -0.024 3.936 3.960 0.000 0.000 0.214 52 G HA3 -0.024 3.936 3.960 0.000 0.000 0.214 52 G C 1.337 176.238 174.900 0.002 0.000 1.177 52 G CA 0.657 45.758 45.100 0.002 0.000 0.794 52 G HN 0.434 nan 8.290 nan 0.000 0.532 53 V N 0.463 120.378 119.914 0.001 0.000 2.720 53 V HA -0.178 3.942 4.120 0.000 0.000 0.256 53 V C 2.724 178.813 176.094 -0.009 0.000 1.082 53 V CA 1.921 64.221 62.300 0.000 0.000 1.101 53 V CB -0.218 31.605 31.823 0.000 0.000 0.693 53 V HN 0.386 nan 8.190 nan 0.000 0.479 54 Q N -0.316 119.476 119.800 -0.013 0.000 1.937 54 Q HA -0.049 4.291 4.340 0.000 0.000 0.198 54 Q C 2.455 178.448 176.000 -0.013 0.000 0.977 54 Q CA 1.522 57.314 55.803 -0.019 0.000 0.836 54 Q CB -0.481 28.245 28.738 -0.020 0.000 0.899 54 Q HN 0.569 nan 8.270 nan 0.000 0.437 55 A N 0.623 123.437 122.820 -0.009 0.000 2.023 55 A HA -0.308 4.012 4.320 0.000 0.000 0.223 55 A C 2.122 179.703 177.584 -0.006 0.000 1.180 55 A CA 2.419 54.452 52.037 -0.007 0.000 0.659 55 A CB -0.880 18.117 19.000 -0.005 0.000 0.817 55 A HN 0.545 nan 8.150 nan 0.000 0.466 56 S N -1.477 114.221 115.700 -0.004 0.000 2.421 56 S HA 0.013 4.483 4.470 0.000 0.000 0.224 56 S C 1.627 176.225 174.600 -0.004 0.000 1.035 56 S CA 0.940 59.138 58.200 -0.003 0.000 0.953 56 S CB -0.567 62.634 63.200 0.002 0.000 0.810 56 S HN 0.251 nan 8.310 nan 0.000 0.497 57 V N 2.398 122.309 119.914 -0.005 0.000 2.626 57 V HA -0.098 4.022 4.120 0.000 0.000 0.252 57 V C 2.649 178.739 176.094 -0.006 0.000 1.067 57 V CA 1.739 64.037 62.300 -0.004 0.000 1.081 57 V CB -0.977 30.841 31.823 -0.008 0.000 0.686 57 V HN 0.514 nan 8.190 nan 0.000 0.468 58 S N 0.693 116.388 115.700 -0.008 0.000 2.355 58 S HA -0.150 4.320 4.470 0.000 0.000 0.210 58 S C 2.318 176.913 174.600 -0.007 0.000 1.035 58 S CA 1.388 59.583 58.200 -0.008 0.000 1.011 58 S CB -0.776 62.419 63.200 -0.009 0.000 1.000 58 S HN 0.619 nan 8.310 nan 0.000 0.423 59 A N 1.796 124.611 122.820 -0.008 0.000 1.881 59 A HA -0.152 4.168 4.320 0.000 0.000 0.219 59 A C 2.383 179.961 177.584 -0.011 0.000 1.215 59 A CA 2.364 54.395 52.037 -0.009 0.000 0.648 59 A CB -1.874 17.120 19.000 -0.009 0.000 0.832 59 A HN 0.589 nan 8.150 nan 0.000 0.455 60 G N -0.107 108.686 108.800 -0.011 0.000 2.624 60 G HA2 -0.346 3.614 3.960 0.000 0.000 0.221 60 G HA3 -0.346 3.614 3.960 0.000 0.000 0.221 60 G C 1.514 176.406 174.900 -0.013 0.000 1.169 60 G CA 1.466 46.558 45.100 -0.014 0.000 0.771 60 G HN 0.568 nan 8.290 nan 0.000 0.598 61 I N 0.176 120.741 120.570 -0.008 0.000 2.208 61 I HA -0.150 4.020 4.170 0.000 0.000 0.245 61 I C 2.759 178.871 176.117 -0.007 0.000 1.097 61 I CA 1.356 62.653 61.300 -0.005 0.000 1.363 61 I CB -0.321 37.678 38.000 -0.001 0.000 1.051 61 I HN 0.272 nan 8.210 nan 0.000 0.413 62 E N 0.802 120.997 120.200 -0.008 0.000 2.072 62 E HA -0.189 4.161 4.350 0.000 0.000 0.191 62 E C 2.348 178.941 176.600 -0.012 0.000 0.985 62 E CA 1.217 57.612 56.400 -0.008 0.000 0.801 62 E CB -0.053 29.643 29.700 -0.008 0.000 0.750 62 E HN 0.505 nan 8.360 nan 0.000 0.452 63 A N 1.185 123.996 122.820 -0.015 0.000 1.930 63 A HA -0.047 4.273 4.320 0.000 0.000 0.217 63 A C 2.313 179.882 177.584 -0.025 0.000 1.175 63 A CA 1.477 53.502 52.037 -0.020 0.000 0.627 63 A CB -0.417 18.568 19.000 -0.024 0.000 0.815 63 A HN 0.299 nan 8.150 nan 0.000 0.443 64 A N 0.473 123.278 122.820 -0.026 0.000 1.858 64 A HA -0.194 4.126 4.320 0.000 0.000 0.216 64 A C 1.939 179.510 177.584 -0.021 0.000 1.190 64 A CA 1.669 53.689 52.037 -0.029 0.000 0.617 64 A CB -0.656 18.329 19.000 -0.025 0.000 0.827 64 A HN 0.527 nan 8.150 nan 0.000 0.443 65 N N -0.338 118.355 118.700 -0.013 0.000 2.223 65 N HA -0.114 4.626 4.740 0.000 0.000 0.185 65 N C 1.659 177.163 175.510 -0.009 0.000 1.016 65 N CA 0.897 53.942 53.050 -0.008 0.000 0.863 65 N CB -0.344 38.140 38.487 -0.005 0.000 0.983 65 N HN 0.463 nan 8.380 nan 0.000 0.429 66 R N 0.598 121.092 120.500 -0.011 0.000 2.316 66 R HA 0.074 4.414 4.340 0.000 0.000 0.202 66 R C 0.130 176.423 176.300 -0.012 0.000 1.029 66 R CA -0.018 56.075 56.100 -0.011 0.000 1.018 66 R CB 0.181 30.474 30.300 -0.011 0.000 0.888 66 R HN -0.022 nan 8.270 nan 0.000 0.471 67 V N 2.460 122.364 119.914 -0.016 0.000 2.843 67 V HA -0.057 4.064 4.120 0.000 0.000 0.305 67 V C 0.839 176.927 176.094 -0.010 0.000 1.065 67 V CA -0.166 62.123 62.300 -0.018 0.000 1.116 67 V CB 0.968 32.774 31.823 -0.028 0.000 0.968 67 V HN 0.310 nan 8.190 nan 0.000 0.487 68 N N 3.857 122.552 118.700 -0.008 0.000 3.063 68 N HA 0.082 4.822 4.740 0.000 0.000 0.327 68 N C 0.952 176.463 175.510 0.002 0.000 1.225 68 N CA 0.944 53.992 53.050 -0.002 0.000 1.184 68 N CB 0.285 38.772 38.487 -0.000 0.000 1.438 68 N HN 1.064 nan 8.380 nan 0.000 0.555 69 G N -1.023 107.778 108.800 0.001 0.000 2.507 69 G HA2 -0.143 3.817 3.960 0.000 0.000 0.205 69 G HA3 -0.143 3.817 3.960 0.000 0.000 0.205 69 G C 0.389 175.291 174.900 0.004 0.000 0.996 69 G CA -0.400 44.704 45.100 0.006 0.000 0.776 69 G HN 0.540 nan 8.290 nan 0.000 0.532 70 G N 0.327 109.125 108.800 -0.003 0.000 2.299 70 G HA2 0.431 4.392 3.960 0.000 0.000 0.256 70 G HA3 0.431 4.392 3.960 0.000 0.000 0.256 70 G C -0.248 174.652 174.900 0.000 0.000 1.259 70 G CA 0.212 45.308 45.100 -0.006 0.000 0.943 70 G HN 0.088 nan 8.290 nan 0.000 0.479 71 E N 2.638 122.840 120.200 0.004 0.000 2.873 71 E HA 0.152 4.502 4.350 0.000 0.000 0.232 71 E C -0.106 176.501 176.600 0.011 0.000 1.123 71 E CA -0.565 55.840 56.400 0.009 0.000 0.809 71 E CB 1.344 31.052 29.700 0.013 0.000 1.366 71 E HN 0.239 nan 8.360 nan 0.000 0.400 72 V N 5.325 125.243 119.914 0.008 0.000 2.452 72 V HA -0.077 4.043 4.120 0.000 0.000 0.286 72 V C 1.873 177.976 176.094 0.016 0.000 0.995 72 V CA 0.695 63.002 62.300 0.011 0.000 1.116 72 V CB -0.028 31.800 31.823 0.009 0.000 0.954 72 V HN 0.604 nan 8.190 nan 0.000 0.473 73 L N 3.811 125.047 121.223 0.021 0.000 2.071 73 L HA 0.103 4.443 4.340 0.000 0.000 0.201 73 L C 1.172 178.055 176.870 0.021 0.000 1.076 73 L CA 1.054 55.907 54.840 0.021 0.000 0.755 73 L CB -0.027 42.046 42.059 0.023 0.000 0.915 73 L HN 0.824 nan 8.230 nan 0.000 0.445 74 S N -2.263 113.453 115.700 0.026 0.000 2.661 74 S HA 0.704 5.175 4.470 0.000 0.000 0.285 74 S C -0.558 174.070 174.600 0.046 0.000 1.138 74 S CA -0.624 57.595 58.200 0.032 0.000 0.855 74 S CB 2.634 65.848 63.200 0.023 0.000 1.136 74 S HN -0.004 nan 8.310 nan 0.000 0.484 75 T N 0.809 115.404 114.554 0.069 0.000 3.097 75 T HA 0.669 5.019 4.350 0.000 0.000 0.332 75 T C -1.856 172.946 174.700 0.170 0.000 1.269 75 T CA -0.327 61.825 62.100 0.086 0.000 1.076 75 T CB 1.339 70.238 68.868 0.052 0.000 1.209 75 T HN 0.874 nan 8.240 nan 0.000 0.474 76 H N 0.859 119.931 119.070 0.004 0.000 2.967 76 H HA 0.792 5.348 4.556 0.000 0.000 0.318 76 H C -1.660 173.670 175.328 0.003 0.000 1.375 76 H CA -0.604 55.446 56.048 0.003 0.000 1.132 76 H CB 1.122 30.885 29.762 0.001 0.000 1.848 76 H HN 0.551 nan 8.280 nan 0.000 0.524 77 I N 2.900 123.245 120.570 -0.374 0.000 2.667 77 I HA 0.208 4.378 4.170 0.000 0.000 0.288 77 I C -1.252 174.755 176.117 -0.184 0.000 1.267 77 I CA -0.544 60.649 61.300 -0.179 0.000 1.055 77 I CB 1.603 39.516 38.000 -0.145 0.000 1.294 77 I HN 0.263 nan 8.210 nan 0.000 0.429 78 I N 4.123 124.679 120.570 -0.023 0.000 2.385 78 I HA 0.473 4.644 4.170 0.000 0.000 0.294 78 I C 1.165 177.275 176.117 -0.012 0.000 0.988 78 I CA 0.144 61.447 61.300 0.005 0.000 1.265 78 I CB 1.811 39.847 38.000 0.060 0.000 1.388 78 I HN 0.714 nan 8.210 nan 0.000 0.480 79 A N 5.964 128.775 122.820 -0.016 0.000 1.843 79 A HA 0.119 4.439 4.320 0.000 0.000 0.213 79 A C 1.162 178.745 177.584 -0.002 0.000 1.202 79 A CA 1.098 53.127 52.037 -0.013 0.000 0.607 79 A CB 0.056 19.047 19.000 -0.016 0.000 0.847 79 A HN 0.526 nan 8.150 nan 0.000 0.445 80 R N 0.426 120.927 120.500 0.002 0.000 2.724 80 R HA 0.289 4.629 4.340 0.000 0.000 0.284 80 R C -2.985 173.322 176.300 0.011 0.000 1.481 80 R CA -2.292 53.809 56.100 0.001 0.000 1.652 80 R CB 0.096 30.392 30.300 -0.008 0.000 1.175 80 R HN 0.385 nan 8.270 nan 0.000 0.613 81 P HA -0.018 nan 4.420 nan 0.000 0.271 81 P C 0.118 177.458 177.300 0.068 0.000 1.226 81 P CA -0.078 63.049 63.100 0.044 0.000 0.765 81 P CB 0.466 32.187 31.700 0.034 0.000 0.835 82 H N 3.228 122.283 119.070 -0.026 0.000 3.134 82 H HA -0.095 4.461 4.556 0.000 0.000 0.326 82 H C 1.156 176.451 175.328 -0.054 0.000 1.017 82 H CA 1.130 57.156 56.048 -0.037 0.000 1.359 82 H CB 0.613 30.345 29.762 -0.050 0.000 1.300 82 H HN 0.509 nan 8.280 nan 0.000 0.596 83 E N 3.369 123.783 120.200 0.358 0.000 2.031 83 E HA -0.232 4.119 4.350 0.000 0.000 0.193 83 E C 1.976 178.635 176.600 0.098 0.000 0.994 83 E CA 1.181 57.715 56.400 0.222 0.000 0.800 83 E CB -0.078 29.728 29.700 0.177 0.000 0.752 83 E HN 0.769 nan 8.360 nan 0.000 0.447 84 N N 0.701 119.410 118.700 0.015 0.000 2.096 84 N HA -0.246 4.494 4.740 0.000 0.000 0.195 84 N C 2.014 177.011 175.510 -0.854 0.000 1.017 84 N CA 0.701 53.250 53.050 -0.835 0.000 0.870 84 N CB -0.069 38.012 38.487 -0.677 0.000 1.024 84 N HN 0.030 nan 8.380 nan 0.000 0.434 85 L N 1.537 122.511 121.223 -0.414 0.000 2.081 85 L HA -0.172 4.168 4.340 0.000 0.000 0.212 85 L C 1.749 178.506 176.870 -0.188 0.000 1.080 85 L CA 1.746 56.425 54.840 -0.268 0.000 0.754 85 L CB -0.430 41.549 42.059 -0.132 0.000 0.893 85 L HN 0.268 nan 8.230 nan 0.000 0.433 86 E N -1.524 118.603 120.200 -0.123 0.000 2.268 86 E HA -0.200 4.150 4.350 0.000 0.000 0.195 86 E C 0.979 177.598 176.600 0.032 0.000 0.995 86 E CA 1.151 57.528 56.400 -0.040 0.000 0.836 86 E CB -0.170 29.530 29.700 0.000 0.000 0.763 86 E HN 0.819 nan 8.360 nan 0.000 0.491 87 Y N -2.416 117.870 120.300 -0.023 0.000 2.625 87 Y HA 0.366 4.916 4.550 0.001 0.000 0.285 87 Y C 0.989 176.875 175.900 -0.024 0.000 1.168 87 Y CA -0.338 57.749 58.100 -0.021 0.000 1.250 87 Y CB 0.062 38.517 38.460 -0.010 0.000 1.130 87 Y HN -0.208 nan 8.280 nan 0.000 0.526 88 V N -0.577 119.339 119.914 0.003 0.000 3.294 88 V HA 0.232 4.352 4.120 0.000 0.000 0.255 88 V C 0.293 176.371 176.094 -0.027 0.000 1.528 88 V CA -0.245 62.047 62.300 -0.014 0.000 1.086 88 V CB 0.575 32.335 31.823 -0.105 0.000 0.906 88 V HN 0.198 nan 8.190 nan 0.000 0.433 89 L N 1.821 123.018 121.223 -0.043 0.000 2.313 89 L HA 0.498 4.839 4.340 0.000 0.000 0.268 89 L C -2.107 174.746 176.870 -0.029 0.000 1.010 89 L CA -1.694 53.123 54.840 -0.038 0.000 0.814 89 L CB 2.140 44.169 42.059 -0.050 0.000 1.304 89 L HN -0.035 nan 8.230 nan 0.000 0.441 90 P HA 0.100 nan 4.420 nan 0.000 0.235 90 P C 0.713 177.995 177.300 -0.029 0.000 1.725 90 P CA 0.163 63.249 63.100 -0.024 0.000 0.894 90 P CB -0.388 31.299 31.700 -0.023 0.000 1.704 91 I N -2.161 118.381 120.570 -0.047 0.000 3.578 91 I HA 0.058 4.229 4.170 0.000 0.000 0.295 91 I C 1.514 177.553 176.117 -0.131 0.000 1.280 91 I CA -0.357 60.907 61.300 -0.060 0.000 1.347 91 I CB -0.550 37.418 38.000 -0.053 0.000 1.051 91 I HN -0.051 nan 8.210 nan 0.000 0.460 92 R N 1.331 121.728 120.500 -0.172 0.000 2.596 92 R HA 0.358 4.698 4.340 0.000 0.000 0.216 92 R C -0.766 175.350 176.300 -0.307 0.000 1.348 92 R CA -0.613 55.256 56.100 -0.384 0.000 1.009 92 R CB -0.225 29.898 30.300 -0.296 0.000 1.947 92 R HN 0.052 nan 8.270 nan 0.000 0.526 93 Y N -0.435 119.889 120.300 0.040 0.000 2.354 93 Y HA 0.318 4.868 4.550 0.001 0.000 0.322 93 Y C 0.733 176.656 175.900 0.039 0.000 1.253 93 Y CA -0.756 57.366 58.100 0.038 0.000 1.272 93 Y CB 1.829 40.308 38.460 0.033 0.000 1.255 93 Y HN 0.529 nan 8.280 nan 0.000 0.500 94 T N -0.953 113.727 114.554 0.211 0.000 2.586 94 T HA 0.235 4.586 4.350 0.000 0.000 0.224 94 T C 0.117 174.884 174.700 0.113 0.000 0.878 94 T CA -0.308 61.870 62.100 0.130 0.000 1.153 94 T CB 0.505 69.436 68.868 0.105 0.000 1.777 94 T HN 0.690 nan 8.240 nan 0.000 0.522 95 E N 0.351 120.603 120.200 0.087 0.000 5.142 95 E HA -0.308 4.042 4.350 0.000 0.000 0.169 95 E C 1.415 178.053 176.600 0.063 0.000 1.322 95 E CA 2.260 58.702 56.400 0.069 0.000 2.174 95 E CB -1.258 28.476 29.700 0.058 0.000 1.883 95 E HN 0.739 nan 8.360 nan 0.000 0.358 96 E N -0.145 120.095 120.200 0.067 0.000 2.021 96 E HA -0.192 4.158 4.350 0.000 0.000 0.200 96 E C 1.823 178.458 176.600 0.060 0.000 1.015 96 E CA 2.154 58.588 56.400 0.056 0.000 0.824 96 E CB -0.255 29.480 29.700 0.058 0.000 0.762 96 E HN 0.429 nan 8.360 nan 0.000 0.454 97 V N -0.433 119.522 119.914 0.069 0.000 3.544 97 V HA 0.059 4.179 4.120 0.000 0.000 0.304 97 V C 1.418 177.588 176.094 0.125 0.000 1.256 97 V CA 0.495 62.848 62.300 0.089 0.000 1.232 97 V CB -0.059 31.811 31.823 0.078 0.000 1.065 97 V HN 0.011 nan 8.190 nan 0.000 0.423 98 E N 1.470 121.727 120.200 0.096 0.000 2.077 98 E HA -0.179 4.171 4.350 0.000 0.000 0.193 98 E C 2.230 178.883 176.600 0.089 0.000 0.989 98 E CA 1.689 58.139 56.400 0.084 0.000 0.800 98 E CB -0.310 29.429 29.700 0.065 0.000 0.746 98 E HN 0.779 nan 8.360 nan 0.000 0.452 99 Q N -1.253 118.608 119.800 0.102 0.000 2.124 99 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 99 Q C 1.868 177.951 176.000 0.138 0.000 0.977 99 Q CA 1.184 57.047 55.803 0.101 0.000 0.850 99 Q CB -0.201 28.599 28.738 0.103 0.000 0.901 99 Q HN 0.277 nan 8.270 nan 0.000 0.429 100 F N 1.141 121.097 119.950 0.011 0.000 2.206 100 F HA -0.089 4.438 4.527 0.000 0.000 0.298 100 F C 2.429 178.234 175.800 0.008 0.000 1.090 100 F CA 1.061 59.066 58.000 0.009 0.000 1.323 100 F CB -0.040 38.965 39.000 0.009 0.000 1.028 100 F HN -0.099 nan 8.300 nan 0.000 0.492 101 R N 0.250 120.800 120.500 0.084 0.000 2.082 101 R HA -0.115 4.225 4.340 0.000 0.000 0.234 101 R C 0.719 176.982 176.300 -0.061 0.000 1.136 101 R CA 1.702 57.806 56.100 0.006 0.000 0.935 101 R CB -1.067 29.262 30.300 0.049 0.000 0.842 101 R HN 0.225 nan 8.270 nan 0.000 0.430 102 T N 0.000 114.535 114.554 -0.031 0.000 3.816 102 T HA 0.000 4.350 4.350 0.000 0.000 0.228 102 T CA 0.000 62.078 62.100 -0.036 0.000 1.349 102 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 102 T HN 0.000 nan 8.240 nan 0.000 0.658