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 3mqq_1_A DATA FIRST_RESID 4 DATA SEQUENCE IDYKTAFHLA PIGLVLSRDR VIEDCNDELA AIFRCARADL IGRSFEVLYP DATA SEQUENCE SSDEFERIGE RISPVXIAHG SYADDRIXKR AGGELFWCHV TGRALDRTAP DATA SEQUENCE LAAGVWTFED LSA 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.050 176.117 -0.112 0.000 1.063 4 I CA 0.000 61.272 61.300 -0.046 0.000 1.566 4 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 5 D N 4.544 124.888 120.400 -0.093 0.000 2.466 5 D HA 0.238 4.880 4.640 0.003 0.000 0.262 5 D C 0.598 176.829 176.300 -0.115 0.000 1.177 5 D CA -0.076 53.819 54.000 -0.175 0.000 1.035 5 D CB 0.628 41.383 40.800 -0.075 0.000 1.105 5 D HN 0.395 nan 8.370 nan 0.000 0.551 6 Y N -0.877 119.455 120.300 0.055 0.000 2.314 6 Y HA -0.009 4.541 4.550 0.000 0.000 0.293 6 Y C 2.476 178.427 175.900 0.084 0.000 1.129 6 Y CA 1.078 59.215 58.100 0.062 0.000 1.201 6 Y CB -0.416 38.066 38.460 0.038 0.000 0.999 6 Y HN 0.414 nan 8.280 nan 0.000 0.541 7 K N -0.099 120.429 120.400 0.215 0.000 2.002 7 K HA -0.165 4.156 4.320 0.003 0.000 0.209 7 K C 1.959 178.723 176.600 0.273 0.000 1.048 7 K CA 2.009 58.412 56.287 0.193 0.000 0.930 7 K CB -0.279 32.325 32.500 0.174 0.000 0.714 7 K HN 0.189 nan 8.250 nan 0.000 0.438 8 T N 0.890 115.570 114.554 0.211 0.000 2.684 8 T HA -0.180 4.172 4.350 0.003 0.000 0.267 8 T C 1.857 176.669 174.700 0.187 0.000 1.036 8 T CA 1.422 63.641 62.100 0.197 0.000 1.148 8 T CB -0.427 68.505 68.868 0.107 0.000 0.863 8 T HN 0.439 nan 8.240 nan 0.000 0.436 9 A N 1.187 124.099 122.820 0.155 0.000 1.892 9 A HA -0.116 4.206 4.320 0.003 0.000 0.218 9 A C 2.037 179.718 177.584 0.161 0.000 1.188 9 A CA 1.812 53.934 52.037 0.142 0.000 0.631 9 A CB -1.149 17.939 19.000 0.148 0.000 0.822 9 A HN 0.509 nan 8.150 nan 0.000 0.447 10 F N 0.175 120.139 119.950 0.024 0.000 2.095 10 F HA -0.258 4.270 4.527 0.002 0.000 0.298 10 F C 2.486 178.230 175.800 -0.094 0.000 1.104 10 F CA 2.398 60.359 58.000 -0.066 0.000 1.232 10 F CB -0.252 38.643 39.000 -0.175 0.000 0.987 10 F HN 0.380 nan 8.300 nan 0.000 0.475 11 H N -0.706 118.520 119.070 0.259 0.000 2.462 11 H HA -0.034 4.524 4.556 0.003 0.000 0.292 11 H C 2.038 177.389 175.328 0.039 0.000 1.049 11 H CA 1.343 57.471 56.048 0.134 0.000 1.334 11 H CB -0.247 29.626 29.762 0.186 0.000 1.404 11 H HN 0.333 nan 8.280 nan 0.000 0.544 12 L N 0.850 122.157 121.223 0.140 0.000 2.446 12 L HA 0.294 4.636 4.340 0.003 0.000 0.219 12 L C 1.020 177.911 176.870 0.034 0.000 1.116 12 L CA 0.234 55.122 54.840 0.081 0.000 0.844 12 L CB -0.400 41.706 42.059 0.078 0.000 0.970 12 L HN -0.010 nan 8.230 nan 0.000 0.457 13 A N 0.882 123.701 122.820 -0.002 0.000 2.540 13 A HA 0.265 4.587 4.320 0.003 0.000 0.239 13 A C -1.448 176.132 177.584 -0.005 0.000 1.061 13 A CA -0.405 51.624 52.037 -0.013 0.000 0.758 13 A CB -0.508 18.460 19.000 -0.054 0.000 0.991 13 A HN 0.317 nan 8.150 nan 0.000 0.502 14 P HA 0.075 nan 4.420 nan 0.000 0.245 14 P C 0.024 177.343 177.300 0.032 0.000 1.212 14 P CA 0.662 63.774 63.100 0.020 0.000 0.774 14 P CB -0.522 31.192 31.700 0.023 0.000 0.999 15 I N -4.642 115.949 120.570 0.035 0.000 2.846 15 I HA 0.756 4.928 4.170 0.003 0.000 0.307 15 I C 0.091 176.255 176.117 0.079 0.000 1.053 15 I CA -1.620 59.724 61.300 0.073 0.000 1.050 15 I CB 1.957 40.011 38.000 0.092 0.000 1.239 15 I HN -0.288 nan 8.210 nan 0.000 0.439 16 G N 4.527 113.428 108.800 0.168 0.000 2.365 16 G HA2 0.466 4.428 3.960 0.003 0.000 0.249 16 G HA3 0.466 4.428 3.960 0.003 0.000 0.249 16 G C -0.714 174.335 174.900 0.249 0.000 1.288 16 G CA -0.381 44.847 45.100 0.212 0.000 0.887 16 G HN 0.567 nan 8.290 nan 0.000 0.524 17 L N 1.884 123.155 121.223 0.080 0.000 2.381 17 L HA 0.595 4.937 4.340 0.003 0.000 0.268 17 L C -0.561 176.452 176.870 0.239 0.000 0.997 17 L CA -1.089 53.799 54.840 0.080 0.000 0.818 17 L CB 2.567 44.419 42.059 -0.345 0.000 1.310 17 L HN 0.228 nan 8.230 nan 0.000 0.416 18 V N 3.588 123.805 119.914 0.505 0.000 2.638 18 V HA 0.437 4.558 4.120 0.003 0.000 0.306 18 V C -0.338 176.090 176.094 0.556 0.000 1.052 18 V CA -0.490 62.149 62.300 0.565 0.000 0.885 18 V CB 2.404 34.644 31.823 0.694 0.000 0.999 18 V HN 0.493 nan 8.190 nan 0.000 0.424 19 L N 4.540 126.014 121.223 0.419 0.000 2.264 19 L HA 0.676 5.018 4.340 0.003 0.000 0.289 19 L C 0.405 177.409 176.870 0.223 0.000 1.044 19 L CA -0.027 54.976 54.840 0.272 0.000 0.807 19 L CB 1.580 43.690 42.059 0.084 0.000 1.192 19 L HN 0.804 nan 8.230 nan 0.000 0.425 20 S N 4.079 119.952 115.700 0.287 0.000 2.648 20 S HA 0.784 5.256 4.470 0.003 0.000 0.305 20 S C -0.634 174.048 174.600 0.137 0.000 1.094 20 S CA -0.931 57.377 58.200 0.180 0.000 0.983 20 S CB 2.733 66.142 63.200 0.347 0.000 1.101 20 S HN 0.702 nan 8.310 nan 0.000 0.514 21 R N 0.305 120.836 120.500 0.051 0.000 2.522 21 R HA 0.298 4.639 4.340 0.003 0.000 0.283 21 R C -1.458 174.863 176.300 0.035 0.000 1.074 21 R CA -0.195 55.942 56.100 0.061 0.000 0.925 21 R CB 0.711 31.030 30.300 0.032 0.000 1.205 21 R HN 0.832 nan 8.270 nan 0.000 0.436 22 D N 4.207 124.650 120.400 0.072 0.000 2.708 22 D HA -0.205 4.436 4.640 0.003 0.000 0.236 22 D C -0.383 175.957 176.300 0.067 0.000 1.146 22 D CA 1.524 55.561 54.000 0.062 0.000 0.662 22 D CB -0.522 40.300 40.800 0.037 0.000 1.059 22 D HN 0.871 nan 8.370 nan 0.000 0.428 23 R N -3.751 116.806 120.500 0.096 0.000 3.878 23 R HA -0.208 4.134 4.340 0.003 0.000 0.330 23 R C -0.286 175.917 176.300 -0.162 0.000 1.186 23 R CA 0.887 57.084 56.100 0.161 0.000 0.885 23 R CB -2.068 28.447 30.300 0.358 0.000 1.377 23 R HN 0.250 nan 8.270 nan 0.000 0.523 24 V N 1.638 121.388 119.914 -0.274 0.000 2.581 24 V HA 0.414 4.535 4.120 0.003 0.000 0.303 24 V C 0.855 176.659 176.094 -0.482 0.000 1.041 24 V CA -0.779 61.299 62.300 -0.370 0.000 0.907 24 V CB 2.119 33.836 31.823 -0.177 0.000 0.994 24 V HN 0.118 nan 8.190 nan 0.000 0.442 25 I N 3.945 124.190 120.570 -0.542 0.000 2.436 25 I HA 0.143 4.315 4.170 0.003 0.000 0.289 25 I C 1.143 177.168 176.117 -0.153 0.000 1.083 25 I CA 0.055 61.137 61.300 -0.364 0.000 1.372 25 I CB 0.709 38.523 38.000 -0.310 0.000 1.408 25 I HN 0.690 nan 8.210 nan 0.000 0.516 26 E N 3.290 123.450 120.200 -0.067 0.000 2.216 26 E HA 0.059 4.411 4.350 0.003 0.000 0.192 26 E C -0.089 176.516 176.600 0.009 0.000 0.973 26 E CA 0.743 57.127 56.400 -0.026 0.000 0.851 26 E CB 0.261 29.954 29.700 -0.012 0.000 0.804 26 E HN 0.571 nan 8.360 nan 0.000 0.477 27 D N -0.967 119.468 120.400 0.059 0.000 2.655 27 D HA 0.285 4.927 4.640 0.003 0.000 0.229 27 D C -1.212 175.266 176.300 0.297 0.000 1.229 27 D CA -0.614 53.460 54.000 0.123 0.000 0.807 27 D CB 1.685 42.484 40.800 -0.001 0.000 1.514 27 D HN 0.086 nan 8.370 nan 0.000 0.444 28 C N 1.633 121.158 119.300 0.375 0.000 3.318 28 C HA 0.871 5.333 4.460 0.003 0.000 0.322 28 C C -0.807 174.393 174.990 0.351 0.000 1.398 28 C CA -0.895 58.352 59.018 0.381 0.000 1.339 28 C CB 0.918 28.763 27.740 0.175 0.000 1.668 28 C HN 0.717 nan 8.230 nan 0.000 0.462 29 N N 0.275 118.993 118.700 0.031 0.000 2.502 29 N HA 0.355 5.097 4.740 0.003 0.000 0.280 29 N C 0.091 175.654 175.510 0.088 0.000 1.223 29 N CA -0.454 52.608 53.050 0.021 0.000 0.966 29 N CB 0.306 38.568 38.487 -0.376 0.000 1.203 29 N HN 0.706 nan 8.380 nan 0.000 0.565 30 D N -0.465 120.006 120.400 0.117 0.000 2.218 30 D HA -0.135 4.507 4.640 0.003 0.000 0.204 30 D C 1.209 177.539 176.300 0.050 0.000 0.976 30 D CA 1.055 55.103 54.000 0.080 0.000 0.853 30 D CB 0.032 40.873 40.800 0.069 0.000 0.939 30 D HN 0.727 nan 8.370 nan 0.000 0.481 31 E N 0.262 120.482 120.200 0.033 0.000 2.110 31 E HA -0.138 4.214 4.350 0.003 0.000 0.193 31 E C 1.931 178.567 176.600 0.061 0.000 0.988 31 E CA 0.414 56.833 56.400 0.032 0.000 0.804 31 E CB -0.288 29.425 29.700 0.022 0.000 0.745 31 E HN 0.190 nan 8.360 nan 0.000 0.458 32 L N -0.004 121.267 121.223 0.080 0.000 2.046 32 L HA -0.044 4.298 4.340 0.003 0.000 0.208 32 L C 2.171 179.146 176.870 0.176 0.000 1.077 32 L CA 2.105 57.031 54.840 0.144 0.000 0.747 32 L CB -0.866 41.249 42.059 0.092 0.000 0.896 32 L HN 0.173 nan 8.230 nan 0.000 0.432 33 A N -0.360 122.523 122.820 0.105 0.000 1.908 33 A HA -0.192 4.129 4.320 0.003 0.000 0.218 33 A C 2.466 180.090 177.584 0.067 0.000 1.181 33 A CA 2.050 54.141 52.037 0.089 0.000 0.627 33 A CB -1.272 17.763 19.000 0.058 0.000 0.818 33 A HN 0.591 nan 8.150 nan 0.000 0.445 34 A N -0.103 122.737 122.820 0.033 0.000 1.883 34 A HA -0.116 4.205 4.320 0.003 0.000 0.217 34 A C 2.138 179.673 177.584 -0.082 0.000 1.186 34 A CA 1.613 53.641 52.037 -0.016 0.000 0.624 34 A CB -0.649 18.342 19.000 -0.015 0.000 0.822 34 A HN 0.516 nan 8.150 nan 0.000 0.444 35 I N -2.039 118.471 120.570 -0.101 0.000 2.226 35 I HA -0.230 3.942 4.170 0.003 0.000 0.245 35 I C 1.662 177.458 176.117 -0.535 0.000 1.100 35 I CA 1.337 62.435 61.300 -0.336 0.000 1.374 35 I CB -0.285 37.535 38.000 -0.300 0.000 1.057 35 I HN 0.289 nan 8.210 nan 0.000 0.413 36 F N 1.099 120.976 119.950 -0.121 0.000 2.773 36 F HA 0.176 4.704 4.527 0.002 0.000 0.304 36 F C 0.551 176.302 175.800 -0.082 0.000 1.129 36 F CA -0.094 57.852 58.000 -0.090 0.000 1.378 36 F CB 0.011 38.983 39.000 -0.047 0.000 1.095 36 F HN -0.060 nan 8.300 nan 0.000 0.565 37 R N -0.435 120.064 120.500 -0.002 0.000 3.336 37 R HA -0.216 4.125 4.340 0.003 0.000 0.260 37 R C -0.321 175.994 176.300 0.025 0.000 1.032 37 R CA 0.778 56.869 56.100 -0.014 0.000 0.693 37 R CB -3.084 27.189 30.300 -0.045 0.000 1.134 37 R HN 0.516 nan 8.270 nan 0.000 0.433 38 C N -4.163 115.164 119.300 0.044 0.000 3.275 38 C HA 0.946 5.408 4.460 0.003 0.000 0.373 38 C C 0.344 175.351 174.990 0.027 0.000 1.934 38 C CA -0.549 58.489 59.018 0.034 0.000 1.228 38 C CB 1.800 29.564 27.740 0.040 0.000 2.317 38 C HN 0.599 nan 8.230 nan 0.000 0.437 39 A N 0.131 122.962 122.820 0.018 0.000 2.294 39 A HA 0.702 5.023 4.320 0.003 0.000 0.330 39 A C 1.025 178.621 177.584 0.020 0.000 1.133 39 A CA -0.694 51.353 52.037 0.017 0.000 0.836 39 A CB 0.527 19.532 19.000 0.010 0.000 1.190 39 A HN 0.897 nan 8.150 nan 0.000 0.492 40 R N 0.926 121.445 120.500 0.031 0.000 2.105 40 R HA -0.189 4.153 4.340 0.003 0.000 0.239 40 R C 2.122 178.435 176.300 0.022 0.000 1.135 40 R CA 1.595 57.720 56.100 0.041 0.000 0.967 40 R CB -0.336 30.008 30.300 0.072 0.000 0.861 40 R HN 0.812 nan 8.270 nan 0.000 0.442 41 A N 1.220 124.048 122.820 0.013 0.000 2.070 41 A HA -0.164 4.157 4.320 0.003 0.000 0.220 41 A C 1.322 178.898 177.584 -0.013 0.000 1.159 41 A CA 1.523 53.561 52.037 0.001 0.000 0.656 41 A CB -0.196 18.804 19.000 0.000 0.000 0.800 41 A HN 0.193 nan 8.150 nan 0.000 0.453 42 D N -0.457 119.934 120.400 -0.015 0.000 2.269 42 D HA -0.000 4.641 4.640 0.003 0.000 0.208 42 D C 1.623 177.891 176.300 -0.054 0.000 0.963 42 D CA 0.822 54.805 54.000 -0.029 0.000 0.864 42 D CB 0.067 40.855 40.800 -0.021 0.000 0.936 42 D HN 0.495 nan 8.370 nan 0.000 0.505 43 L N 0.018 121.209 121.223 -0.053 0.000 2.537 43 L HA 0.222 4.564 4.340 0.003 0.000 0.224 43 L C 0.910 177.727 176.870 -0.088 0.000 1.065 43 L CA -0.026 54.759 54.840 -0.091 0.000 0.860 43 L CB 0.660 42.663 42.059 -0.092 0.000 1.086 43 L HN -0.184 nan 8.230 nan 0.000 0.482 44 I N 1.122 121.664 120.570 -0.047 0.000 2.533 44 I HA 0.110 4.281 4.170 0.003 0.000 0.284 44 I C 1.309 177.389 176.117 -0.061 0.000 1.109 44 I CA 0.670 61.946 61.300 -0.040 0.000 1.412 44 I CB 0.509 38.510 38.000 0.001 0.000 1.396 44 I HN 0.358 nan 8.210 nan 0.000 0.543 45 G N 4.656 113.406 108.800 -0.083 0.000 2.159 45 G HA2 -0.294 3.668 3.960 0.003 0.000 0.256 45 G HA3 -0.294 3.668 3.960 0.003 0.000 0.256 45 G C 0.317 175.149 174.900 -0.115 0.000 0.977 45 G CA -0.247 44.800 45.100 -0.087 0.000 0.652 45 G HN 0.608 nan 8.290 nan 0.000 0.531 46 R N 0.865 121.276 120.500 -0.148 0.000 2.349 46 R HA 0.596 4.938 4.340 0.003 0.000 0.299 46 R C 0.893 177.049 176.300 -0.241 0.000 1.027 46 R CA 0.352 56.349 56.100 -0.172 0.000 0.958 46 R CB 0.808 31.006 30.300 -0.169 0.000 1.047 46 R HN 0.246 nan 8.270 nan 0.000 0.468 47 S N 3.531 119.100 115.700 -0.219 0.000 2.552 47 S HA -0.038 4.434 4.470 0.003 0.000 0.289 47 S C 0.989 175.450 174.600 -0.232 0.000 1.304 47 S CA -0.303 57.748 58.200 -0.249 0.000 1.063 47 S CB 0.193 63.230 63.200 -0.271 0.000 0.848 47 S HN 0.550 nan 8.310 nan 0.000 0.499 48 F N 2.460 122.334 119.950 -0.127 0.000 2.225 48 F HA -0.094 4.434 4.527 0.002 0.000 0.302 48 F C 2.458 178.209 175.800 -0.082 0.000 1.068 48 F CA 1.439 59.406 58.000 -0.056 0.000 1.327 48 F CB -0.588 38.528 39.000 0.193 0.000 1.043 48 F HN 0.710 nan 8.300 nan 0.000 0.506 49 E N 0.961 120.905 120.200 -0.428 0.000 2.187 49 E HA -0.209 4.143 4.350 0.003 0.000 0.199 49 E C 2.309 178.809 176.600 -0.168 0.000 1.004 49 E CA 1.780 57.710 56.400 -0.784 0.000 0.813 49 E CB -0.326 28.581 29.700 -1.320 0.000 0.736 49 E HN 0.365 nan 8.360 nan 0.000 0.468 50 V N -1.174 118.643 119.914 -0.162 0.000 2.970 50 V HA -0.104 4.018 4.120 0.003 0.000 0.260 50 V C 2.250 178.298 176.094 -0.077 0.000 1.100 50 V CA 1.065 63.299 62.300 -0.110 0.000 1.122 50 V CB -0.560 31.184 31.823 -0.132 0.000 0.721 50 V HN 0.150 nan 8.190 nan 0.000 0.483 51 L N -1.835 119.321 121.223 -0.112 0.000 2.509 51 L HA 0.265 4.606 4.340 0.003 0.000 0.222 51 L C 1.010 177.829 176.870 -0.085 0.000 1.123 51 L CA 0.121 54.827 54.840 -0.222 0.000 0.856 51 L CB -0.365 41.337 42.059 -0.596 0.000 0.985 51 L HN 0.300 nan 8.230 nan 0.000 0.456 52 Y N 0.228 120.536 120.300 0.013 0.000 2.326 52 Y HA 0.159 4.710 4.550 0.003 0.000 0.324 52 Y C -1.166 174.746 175.900 0.019 0.000 1.291 52 Y CA -1.692 56.431 58.100 0.039 0.000 1.348 52 Y CB 0.025 38.537 38.460 0.087 0.000 1.294 52 Y HN -0.225 nan 8.280 nan 0.000 0.525 53 P HA -0.076 nan 4.420 nan 0.000 0.220 53 P C -0.599 176.750 177.300 0.081 0.000 1.148 53 P CA 1.394 64.542 63.100 0.080 0.000 0.803 53 P CB 0.319 32.033 31.700 0.024 0.000 0.782 54 S N -4.607 111.161 115.700 0.112 0.000 2.615 54 S HA 0.348 4.820 4.470 0.003 0.000 0.269 54 S C 0.816 175.465 174.600 0.082 0.000 1.161 54 S CA -0.499 57.744 58.200 0.072 0.000 0.817 54 S CB 0.940 64.166 63.200 0.044 0.000 1.131 54 S HN -0.234 nan 8.310 nan 0.000 0.467 55 S N 0.805 116.536 115.700 0.052 0.000 2.382 55 S HA -0.086 4.386 4.470 0.003 0.000 0.228 55 S C 1.109 175.758 174.600 0.083 0.000 1.027 55 S CA 1.636 59.881 58.200 0.075 0.000 0.991 55 S CB -0.679 62.548 63.200 0.045 0.000 0.823 55 S HN 0.763 nan 8.310 nan 0.000 0.469 56 D N 1.260 121.682 120.400 0.036 0.000 2.123 56 D HA -0.084 4.557 4.640 0.003 0.000 0.196 56 D C 2.105 178.385 176.300 -0.032 0.000 0.992 56 D CA 0.902 54.904 54.000 0.003 0.000 0.833 56 D CB -0.230 40.571 40.800 0.003 0.000 0.954 56 D HN 0.296 nan 8.370 nan 0.000 0.455 57 E N -0.082 120.110 120.200 -0.015 0.000 2.072 57 E HA -0.142 4.210 4.350 0.003 0.000 0.191 57 E C 2.031 178.454 176.600 -0.295 0.000 0.985 57 E CA 0.262 56.632 56.400 -0.050 0.000 0.801 57 E CB -0.485 29.265 29.700 0.084 0.000 0.750 57 E HN 0.339 nan 8.360 nan 0.000 0.452 58 F N 2.237 121.829 119.950 -0.597 0.000 2.126 58 F HA -0.264 4.265 4.527 0.003 0.000 0.299 58 F C 2.474 177.948 175.800 -0.543 0.000 1.096 58 F CA 2.516 59.908 58.000 -1.013 0.000 1.255 58 F CB -0.491 38.173 39.000 -0.559 0.000 0.997 58 F HN 0.067 nan 8.300 nan 0.000 0.479 59 E N 1.145 121.099 120.200 -0.410 0.000 2.072 59 E HA -0.181 4.171 4.350 0.003 0.000 0.191 59 E C 2.375 178.782 176.600 -0.320 0.000 0.985 59 E CA 1.299 57.462 56.400 -0.396 0.000 0.801 59 E CB -0.926 28.678 29.700 -0.160 0.000 0.750 59 E HN 0.553 nan 8.360 nan 0.000 0.452 60 R N -0.415 119.950 120.500 -0.226 0.000 2.075 60 R HA 0.023 4.365 4.340 0.003 0.000 0.232 60 R C 2.463 178.670 176.300 -0.155 0.000 1.126 60 R CA 1.527 57.540 56.100 -0.145 0.000 0.963 60 R CB -0.371 29.881 30.300 -0.079 0.000 0.858 60 R HN 0.465 nan 8.270 nan 0.000 0.435 61 I N 0.143 120.588 120.570 -0.208 0.000 2.439 61 I HA -0.093 4.079 4.170 0.003 0.000 0.251 61 I C 2.388 178.364 176.117 -0.235 0.000 1.139 61 I CA 1.059 62.272 61.300 -0.144 0.000 1.438 61 I CB -0.385 37.604 38.000 -0.019 0.000 1.085 61 I HN 0.386 nan 8.210 nan 0.000 0.427 62 G N 0.472 109.038 108.800 -0.389 0.000 2.418 62 G HA2 -0.223 3.739 3.960 0.003 0.000 0.217 62 G HA3 -0.223 3.739 3.960 0.003 0.000 0.217 62 G C 1.509 176.262 174.900 -0.245 0.000 1.158 62 G CA 0.518 45.386 45.100 -0.386 0.000 0.771 62 G HN 0.404 nan 8.290 nan 0.000 0.545 63 E N -0.314 119.764 120.200 -0.203 0.000 2.268 63 E HA -0.057 4.295 4.350 0.003 0.000 0.195 63 E C 2.510 179.065 176.600 -0.075 0.000 0.995 63 E CA 0.427 56.753 56.400 -0.123 0.000 0.836 63 E CB 0.055 29.693 29.700 -0.103 0.000 0.763 63 E HN 0.300 nan 8.360 nan 0.000 0.491 64 R N 0.959 121.418 120.500 -0.069 0.000 2.093 64 R HA -0.001 4.341 4.340 0.003 0.000 0.224 64 R C 1.930 178.231 176.300 0.002 0.000 1.101 64 R CA 0.859 56.965 56.100 0.009 0.000 0.979 64 R CB -0.132 30.208 30.300 0.067 0.000 0.877 64 R HN 0.092 nan 8.270 nan 0.000 0.441 65 I N 0.018 120.480 120.570 -0.180 0.000 2.252 65 I HA -0.219 3.952 4.170 0.003 0.000 0.245 65 I C 2.026 178.065 176.117 -0.129 0.000 1.102 65 I CA 1.175 62.233 61.300 -0.403 0.000 1.385 65 I CB -0.255 37.421 38.000 -0.540 0.000 1.064 65 I HN 0.144 nan 8.210 nan 0.000 0.414 66 S N 1.270 116.918 115.700 -0.086 0.000 2.351 66 S HA -0.105 4.367 4.470 0.003 0.000 0.220 66 S C -0.275 174.322 174.600 -0.004 0.000 1.035 66 S CA 1.865 60.044 58.200 -0.036 0.000 1.031 66 S CB -1.384 61.788 63.200 -0.046 0.000 0.928 66 S HN 0.356 nan 8.310 nan 0.000 0.433 67 P HA 0.066 nan 4.420 nan 0.000 0.221 67 P C 0.714 178.022 177.300 0.013 0.000 1.150 67 P CA 0.688 63.788 63.100 -0.000 0.000 0.800 67 P CB -0.183 31.517 31.700 0.000 0.000 0.787 71 A N 0.634 123.366 122.820 -0.147 0.000 1.933 71 A HA -0.154 4.168 4.320 0.003 0.000 0.218 71 A C 1.839 179.204 177.584 -0.365 0.000 1.175 71 A CA 1.906 53.749 52.037 -0.323 0.000 0.628 71 A CB -0.572 18.107 19.000 -0.536 0.000 0.814 71 A HN 0.555 nan 8.150 nan 0.000 0.444 72 H N -2.736 116.350 119.070 0.026 0.000 2.885 72 H HA 0.268 4.826 4.556 0.003 0.000 0.260 72 H C 1.707 177.038 175.328 0.005 0.000 0.985 72 H CA 0.646 56.702 56.048 0.014 0.000 1.210 72 H CB 0.337 30.107 29.762 0.014 0.000 1.466 72 H HN 0.614 nan 8.280 nan 0.000 0.493 73 G N 1.577 110.435 108.800 0.097 0.000 2.179 73 G HA2 -0.292 3.669 3.960 0.003 0.000 0.260 73 G HA3 -0.292 3.669 3.960 0.003 0.000 0.260 73 G C 0.367 175.285 174.900 0.029 0.000 0.977 73 G CA 0.763 45.892 45.100 0.048 0.000 0.641 73 G HN 0.728 nan 8.290 nan 0.000 0.533 74 S N -1.676 114.062 115.700 0.062 0.000 2.643 74 S HA 0.750 5.222 4.470 0.003 0.000 0.270 74 S C -1.213 173.440 174.600 0.089 0.000 1.166 74 S CA -0.493 57.710 58.200 0.005 0.000 0.815 74 S CB 2.705 65.879 63.200 -0.043 0.000 1.139 74 S HN 1.613 nan 8.310 nan 0.000 0.472 75 Y N -0.003 120.218 120.300 -0.131 0.000 2.479 75 Y HA 0.719 5.271 4.550 0.003 0.000 0.338 75 Y C -1.147 174.690 175.900 -0.104 0.000 1.055 75 Y CA -0.059 57.999 58.100 -0.070 0.000 1.023 75 Y CB 1.730 40.174 38.460 -0.027 0.000 1.287 75 Y HN 1.349 nan 8.280 nan 0.000 0.447 76 A N 4.314 126.668 122.820 -0.775 0.000 2.549 76 A HA 0.780 5.101 4.320 0.003 0.000 0.297 76 A C -1.828 175.385 177.584 -0.619 0.000 1.061 76 A CA -0.173 51.544 52.037 -0.534 0.000 0.690 76 A CB 1.625 20.493 19.000 -0.219 0.000 1.287 76 A HN 0.835 nan 8.150 nan 0.000 0.402 77 D N -0.036 120.195 120.400 -0.281 0.000 2.713 77 D HA 0.511 5.153 4.640 0.003 0.000 0.306 77 D C -1.809 174.581 176.300 0.150 0.000 1.299 77 D CA -0.437 53.535 54.000 -0.047 0.000 0.823 77 D CB 0.670 41.488 40.800 0.031 0.000 1.353 77 D HN 0.214 nan 8.370 nan 0.000 0.447 78 D N -0.249 120.281 120.400 0.218 0.000 2.362 78 D HA 0.579 5.221 4.640 0.003 0.000 0.247 78 D C -0.191 176.336 176.300 0.379 0.000 1.050 78 D CA -0.459 53.727 54.000 0.310 0.000 0.839 78 D CB 1.919 42.867 40.800 0.246 0.000 1.283 78 D HN 0.509 nan 8.370 nan 0.000 0.477 79 R N 1.305 122.014 120.500 0.348 0.000 2.734 79 R HA 0.470 4.812 4.340 0.003 0.000 0.271 79 R C -1.151 175.016 176.300 -0.223 0.000 1.021 79 R CA -0.572 55.624 56.100 0.159 0.000 0.893 79 R CB 0.399 30.764 30.300 0.109 0.000 1.244 79 R HN 0.365 nan 8.270 nan 0.000 0.464 83 R N 1.411 122.148 120.500 0.395 0.000 2.738 83 R HA 0.304 4.646 4.340 0.003 0.000 0.268 83 R C 0.211 176.631 176.300 0.200 0.000 1.062 83 R CA 0.009 56.263 56.100 0.258 0.000 1.158 83 R CB 0.437 30.729 30.300 -0.014 0.000 1.046 83 R HN 0.634 nan 8.270 nan 0.000 0.493 84 A N 0.882 123.803 122.820 0.170 0.000 2.546 84 A HA 0.345 4.667 4.320 0.003 0.000 0.243 84 A C 1.325 178.943 177.584 0.057 0.000 1.063 84 A CA 0.823 52.915 52.037 0.092 0.000 0.757 84 A CB -0.472 18.568 19.000 0.067 0.000 0.991 84 A HN 0.924 nan 8.150 nan 0.000 0.503 85 G N 0.922 109.748 108.800 0.044 0.000 2.234 85 G HA2 0.164 4.126 3.960 0.003 0.000 0.235 85 G HA3 0.164 4.126 3.960 0.003 0.000 0.235 85 G C 1.576 176.498 174.900 0.036 0.000 0.997 85 G CA 0.932 46.050 45.100 0.031 0.000 0.623 85 G HN 2.800 nan 8.290 nan 0.000 0.514 86 G N -0.359 108.474 108.800 0.056 0.000 2.201 86 G HA2 -0.146 3.816 3.960 0.003 0.000 0.212 86 G HA3 -0.146 3.816 3.960 0.003 0.000 0.212 86 G C 0.035 174.976 174.900 0.068 0.000 0.994 86 G CA 1.112 46.247 45.100 0.059 0.000 0.644 86 G HN 1.405 nan 8.290 nan 0.000 0.508 87 E N 1.121 121.362 120.200 0.070 0.000 2.417 87 E HA 0.374 4.726 4.350 0.003 0.000 0.261 87 E C 0.555 177.245 176.600 0.150 0.000 1.000 87 E CA -0.291 56.154 56.400 0.076 0.000 0.919 87 E CB 0.114 29.837 29.700 0.038 0.000 0.955 87 E HN 0.409 nan 8.360 nan 0.000 0.455 88 L N 6.242 127.532 121.223 0.111 0.000 2.350 88 L HA 0.438 4.780 4.340 0.003 0.000 0.275 88 L C -0.101 176.865 176.870 0.160 0.000 1.099 88 L CA -0.588 54.302 54.840 0.082 0.000 0.808 88 L CB 0.240 42.277 42.059 -0.037 0.000 1.149 88 L HN 0.521 nan 8.230 nan 0.000 0.442 89 F N -0.707 119.163 119.950 -0.133 0.000 2.654 89 F HA 0.520 5.048 4.527 0.002 0.000 0.308 89 F C -1.508 174.217 175.800 -0.125 0.000 1.108 89 F CA -1.450 56.497 58.000 -0.089 0.000 0.957 89 F CB 0.788 39.751 39.000 -0.060 0.000 1.309 89 F HN 0.222 nan 8.300 nan 0.000 0.446 90 W N 2.054 123.344 121.300 -0.017 0.000 2.272 90 W HA 0.551 5.212 4.660 0.003 0.000 0.318 90 W C -0.477 176.013 176.519 -0.048 0.000 1.255 90 W CA -0.312 56.979 57.345 -0.089 0.000 1.200 90 W CB 1.487 30.955 29.460 0.013 0.000 1.170 90 W HN 0.772 nan 8.180 nan 0.000 0.549 91 C N 5.170 124.546 119.300 0.126 0.000 2.481 91 C HA 0.334 4.795 4.460 0.003 0.000 0.324 91 C C -0.350 174.785 174.990 0.243 0.000 1.170 91 C CA -0.726 58.387 59.018 0.158 0.000 1.361 91 C CB 0.037 27.748 27.740 -0.047 0.000 1.977 91 C HN 0.720 nan 8.230 nan 0.000 0.459 92 H N 4.438 123.598 119.070 0.150 0.000 2.562 92 H HA 0.630 5.188 4.556 0.002 0.000 0.314 92 H C -1.128 174.225 175.328 0.040 0.000 1.079 92 H CA 0.026 56.127 56.048 0.088 0.000 1.349 92 H CB 1.227 31.025 29.762 0.060 0.000 1.432 92 H HN 0.563 nan 8.280 nan 0.000 0.479 93 V N 4.816 124.482 119.914 -0.413 0.000 2.604 93 V HA 0.268 4.390 4.120 0.003 0.000 0.305 93 V C 0.120 175.952 176.094 -0.437 0.000 1.043 93 V CA -0.657 61.391 62.300 -0.421 0.000 0.888 93 V CB 1.927 33.594 31.823 -0.260 0.000 0.995 93 V HN 0.962 nan 8.190 nan 0.000 0.429 94 T N 0.757 115.108 114.554 -0.339 0.000 2.906 94 T HA 0.917 5.268 4.350 0.003 0.000 0.295 94 T C -0.310 174.191 174.700 -0.332 0.000 1.061 94 T CA -0.395 61.550 62.100 -0.260 0.000 1.000 94 T CB 2.140 70.861 68.868 -0.246 0.000 1.103 94 T HN 1.208 nan 8.240 nan 0.000 0.486 95 G N 0.612 109.062 108.800 -0.584 0.000 2.733 95 G HA2 0.646 4.608 3.960 0.003 0.000 0.297 95 G HA3 0.646 4.608 3.960 0.003 0.000 0.297 95 G C -1.767 172.640 174.900 -0.822 0.000 1.422 95 G CA -1.074 43.180 45.100 -1.411 0.000 0.942 95 G HN 0.849 nan 8.290 nan 0.000 0.510 96 R N 0.897 120.969 120.500 -0.713 0.000 2.538 96 R HA 0.671 5.013 4.340 0.003 0.000 0.292 96 R C -0.050 176.099 176.300 -0.253 0.000 1.008 96 R CA -0.556 55.336 56.100 -0.346 0.000 0.896 96 R CB 1.626 31.808 30.300 -0.197 0.000 1.187 96 R HN 0.855 nan 8.270 nan 0.000 0.440 97 A N 3.711 126.459 122.820 -0.121 0.000 2.371 97 A HA 0.147 4.468 4.320 0.003 0.000 0.257 97 A C 0.830 178.412 177.584 -0.003 0.000 1.089 97 A CA -0.510 51.526 52.037 -0.002 0.000 0.794 97 A CB 0.581 19.611 19.000 0.051 0.000 1.029 97 A HN 0.856 nan 8.150 nan 0.000 0.488 98 L N 0.500 121.738 121.223 0.026 0.000 2.083 98 L HA -0.014 4.327 4.340 0.003 0.000 0.209 98 L C 0.396 177.273 176.870 0.012 0.000 1.083 98 L CA 2.276 57.125 54.840 0.015 0.000 0.752 98 L CB -0.215 41.860 42.059 0.026 0.000 0.899 98 L HN 0.787 nan 8.230 nan 0.000 0.433 99 D N -1.660 118.753 120.400 0.022 0.000 2.620 99 D HA 0.169 4.810 4.640 0.003 0.000 0.252 99 D C 1.034 177.347 176.300 0.021 0.000 1.207 99 D CA -0.508 53.502 54.000 0.017 0.000 0.884 99 D CB 1.266 42.077 40.800 0.018 0.000 1.262 99 D HN 0.252 nan 8.370 nan 0.000 0.552 100 R N 1.450 121.958 120.500 0.013 0.000 2.152 100 R HA -0.098 4.243 4.340 0.003 0.000 0.232 100 R C 1.191 177.501 176.300 0.016 0.000 1.117 100 R CA 1.747 57.856 56.100 0.016 0.000 0.981 100 R CB -0.767 29.539 30.300 0.010 0.000 0.870 100 R HN 0.385 nan 8.270 nan 0.000 0.451 101 T N -2.757 111.804 114.554 0.012 0.000 3.148 101 T HA 0.298 4.650 4.350 0.003 0.000 0.253 101 T C 0.873 175.582 174.700 0.015 0.000 1.134 101 T CA 0.182 62.287 62.100 0.009 0.000 1.051 101 T CB 0.453 69.323 68.868 0.004 0.000 0.959 101 T HN 0.305 nan 8.240 nan 0.000 0.525 102 A N 2.706 125.541 122.820 0.026 0.000 3.165 102 A HA 0.579 4.901 4.320 0.003 0.000 0.331 102 A C -1.327 176.293 177.584 0.059 0.000 1.034 102 A CA -1.415 50.644 52.037 0.036 0.000 0.906 102 A CB 0.788 19.809 19.000 0.036 0.000 1.054 102 A HN 0.222 nan 8.150 nan 0.000 0.484 103 P HA -0.104 nan 4.420 nan 0.000 0.218 103 P C 0.876 178.274 177.300 0.163 0.000 1.149 103 P CA 0.969 64.123 63.100 0.090 0.000 0.817 103 P CB 0.272 32.007 31.700 0.058 0.000 0.785 104 L N -2.117 119.182 121.223 0.126 0.000 2.728 104 L HA 0.301 4.643 4.340 0.003 0.000 0.238 104 L C 1.642 178.604 176.870 0.153 0.000 1.143 104 L CA -0.416 54.516 54.840 0.152 0.000 0.937 104 L CB -0.176 41.917 42.059 0.056 0.000 1.225 104 L HN -0.108 nan 8.230 nan 0.000 0.507 105 A N 0.701 123.601 122.820 0.133 0.000 2.918 105 A HA 0.642 4.964 4.320 0.003 0.000 0.217 105 A C 0.818 178.498 177.584 0.160 0.000 1.936 105 A CA 0.259 52.364 52.037 0.114 0.000 0.878 105 A CB -0.314 18.732 19.000 0.076 0.000 1.828 105 A HN 0.176 nan 8.150 nan 0.000 0.716 106 A N -1.582 121.312 122.820 0.122 0.000 2.511 106 A HA 0.510 4.832 4.320 0.003 0.000 0.242 106 A C 0.527 178.222 177.584 0.184 0.000 1.069 106 A CA 0.668 52.788 52.037 0.139 0.000 0.763 106 A CB -0.805 18.245 19.000 0.084 0.000 1.001 106 A HN 2.121 nan 8.150 nan 0.000 0.498 107 G N -0.931 108.023 108.800 0.257 0.000 2.576 107 G HA2 0.539 4.501 3.960 0.003 0.000 0.290 107 G HA3 0.539 4.501 3.960 0.003 0.000 0.290 107 G C -1.521 173.533 174.900 0.257 0.000 1.442 107 G CA 0.050 45.289 45.100 0.232 0.000 0.792 107 G HN 1.573 nan 8.290 nan 0.000 0.491 108 V N 0.144 120.072 119.914 0.024 0.000 2.417 108 V HA 0.842 4.963 4.120 0.003 0.000 0.291 108 V C -1.569 174.426 176.094 -0.164 0.000 1.024 108 V CA -0.759 61.590 62.300 0.082 0.000 0.861 108 V CB 1.069 32.921 31.823 0.048 0.000 0.985 108 V HN 0.662 nan 8.190 nan 0.000 0.436 109 W N 3.790 125.210 121.300 0.200 0.000 2.819 109 W HA 0.714 5.378 4.660 0.006 0.000 0.337 109 W C 0.083 176.648 176.519 0.076 0.000 1.077 109 W CA -0.475 56.929 57.345 0.099 0.000 1.226 109 W CB 2.314 31.895 29.460 0.200 0.000 1.419 109 W HN 0.693 nan 8.180 nan 0.000 0.502 110 T N -0.347 114.218 114.554 0.018 0.000 2.885 110 T HA 0.832 5.184 4.350 0.003 0.000 0.285 110 T C -1.229 173.278 174.700 -0.322 0.000 1.019 110 T CA -0.598 61.504 62.100 0.005 0.000 1.010 110 T CB 1.206 70.072 68.868 -0.002 0.000 1.022 110 T HN 0.163 nan 8.240 nan 0.000 0.466 111 F N 0.513 120.563 119.950 0.167 0.000 2.561 111 F HA 0.618 5.147 4.527 0.003 0.000 0.313 111 F C 0.060 175.961 175.800 0.169 0.000 1.126 111 F CA -0.768 57.346 58.000 0.189 0.000 0.918 111 F CB 2.429 41.603 39.000 0.290 0.000 1.199 111 F HN 0.797 nan 8.300 nan 0.000 0.444 112 E N 2.093 122.484 120.200 0.318 0.000 2.263 112 E HA 0.174 4.526 4.350 0.003 0.000 0.268 112 E C -1.834 174.936 176.600 0.284 0.000 0.884 112 E CA -0.810 55.743 56.400 0.256 0.000 0.766 112 E CB 1.587 31.416 29.700 0.216 0.000 1.196 112 E HN 0.519 nan 8.360 nan 0.000 0.416 113 D N 4.469 125.007 120.400 0.230 0.000 2.371 113 D HA 0.069 4.710 4.640 0.003 0.000 0.256 113 D C 0.729 177.158 176.300 0.215 0.000 1.193 113 D CA 0.109 54.270 54.000 0.268 0.000 0.881 113 D CB 1.043 41.863 40.800 0.034 0.000 1.143 113 D HN 0.569 nan 8.370 nan 0.000 0.473 114 L N 2.824 124.212 121.223 0.275 0.000 2.554 114 L HA -0.046 4.295 4.340 0.003 0.000 0.226 114 L C 2.189 179.151 176.870 0.152 0.000 1.137 114 L CA 0.324 55.273 54.840 0.183 0.000 0.863 114 L CB -0.147 42.021 42.059 0.181 0.000 0.985 114 L HN 0.374 nan 8.230 nan 0.000 0.451 115 S N -0.684 115.130 115.700 0.191 0.000 2.496 115 S HA 0.202 4.674 4.470 0.003 0.000 0.224 115 S C 1.048 175.688 174.600 0.067 0.000 0.996 115 S CA 0.113 58.397 58.200 0.139 0.000 0.927 115 S CB 0.038 63.342 63.200 0.173 0.000 0.774 115 S HN 0.230 nan 8.310 nan 0.000 0.524 116 A N 0.000 122.849 122.820 0.048 0.000 2.254 116 A HA 0.000 4.322 4.320 0.003 0.000 0.244 116 A CA 0.000 52.045 52.037 0.014 0.000 0.836 116 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 116 A HN 0.000 nan 8.150 nan 0.000 0.486