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 2gu9_1_B DATA FIRST_RESID 2 DATA SEQUENCE QYATLELNNA FKVLFSLRQV QAAEMVIAPG DREGGPDNRH RGADQWLFVV DATA SEQUENCE DGAGEAIVDG HTQALQAGSL IAIERGQAHE IRNTGDTPLK TVNFYHPPAY DATA SEQUENCE DAQGEPLPAG 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.762 176.000 -0.396 0.000 1.003 2 Q CA 0.000 55.503 55.803 -0.500 0.000 1.022 2 Q CB 0.000 nan 28.738 nan 0.000 1.108 3 Y N 0.137 120.178 120.300 -0.433 0.000 2.571 3 Y HA 0.899 5.448 4.550 -0.000 0.000 0.341 3 Y C -0.846 175.124 175.900 0.118 0.000 1.076 3 Y CA -0.267 57.789 58.100 -0.073 0.000 1.029 3 Y CB 2.069 40.507 38.460 -0.036 0.000 1.308 3 Y HN 1.634 nan 8.280 nan 0.000 0.461 4 A N 2.289 124.657 122.820 -0.753 0.000 2.589 4 A HA 0.649 4.969 4.320 -0.001 0.000 0.296 4 A C -1.559 175.604 177.584 -0.702 0.000 1.062 4 A CA -0.733 51.058 52.037 -0.409 0.000 0.686 4 A CB 1.417 20.446 19.000 0.049 0.000 1.282 4 A HN 0.616 nan 8.150 nan 0.000 0.404 5 T N 2.393 116.791 114.554 -0.259 0.000 2.770 5 T HA 0.488 4.838 4.350 -0.001 0.000 0.297 5 T C -0.414 174.241 174.700 -0.075 0.000 0.997 5 T CA -0.088 61.947 62.100 -0.108 0.000 0.949 5 T CB 0.042 68.961 68.868 0.084 0.000 0.941 5 T HN 0.393 nan 8.240 nan 0.000 0.457 6 L N 3.915 125.085 121.223 -0.088 0.000 2.360 6 L HA 0.298 4.637 4.340 -0.001 0.000 0.276 6 L C 1.357 178.206 176.870 -0.036 0.000 1.121 6 L CA 0.199 54.994 54.840 -0.075 0.000 0.845 6 L CB 0.728 42.733 42.059 -0.090 0.000 1.143 6 L HN 0.528 nan 8.230 nan 0.000 0.452 7 E N 2.791 122.970 120.200 -0.035 0.000 2.447 7 E HA 0.192 4.541 4.350 -0.001 0.000 0.195 7 E C 0.464 177.053 176.600 -0.019 0.000 1.028 7 E CA 0.084 56.474 56.400 -0.017 0.000 0.876 7 E CB -0.039 29.652 29.700 -0.015 0.000 0.885 7 E HN 0.480 nan 8.360 nan 0.000 0.500 8 L N 1.504 122.707 121.223 -0.034 0.000 3.677 8 L HA -0.294 4.046 4.340 -0.001 0.000 0.464 8 L C 0.035 176.892 176.870 -0.023 0.000 1.278 8 L CA 0.860 55.682 54.840 -0.030 0.000 0.806 8 L CB -1.862 40.190 42.059 -0.013 0.000 1.610 8 L HN 0.458 nan 8.230 nan 0.000 0.867 9 N N -2.522 116.161 118.700 -0.028 0.000 2.167 9 N HA 0.130 4.870 4.740 -0.001 0.000 0.234 9 N C -0.016 175.481 175.510 -0.022 0.000 1.312 9 N CA -0.706 52.333 53.050 -0.019 0.000 0.861 9 N CB 0.617 39.096 38.487 -0.014 0.000 1.217 9 N HN 0.299 nan 8.380 nan 0.000 0.504 10 N N 0.872 119.552 118.700 -0.034 0.000 2.362 10 N HA 0.264 5.004 4.740 -0.001 0.000 0.298 10 N C 0.712 176.213 175.510 -0.014 0.000 1.048 10 N CA -0.221 52.809 53.050 -0.033 0.000 0.858 10 N CB 2.207 40.655 38.487 -0.066 0.000 1.218 10 N HN 0.125 nan 8.380 nan 0.000 0.488 11 A N 2.203 125.031 122.820 0.014 0.000 1.883 11 A HA -0.081 4.239 4.320 -0.001 0.000 0.217 11 A C 0.354 178.018 177.584 0.134 0.000 1.186 11 A CA 1.423 53.491 52.037 0.051 0.000 0.624 11 A CB -0.158 18.867 19.000 0.043 0.000 0.822 11 A HN 0.655 nan 8.150 nan 0.000 0.444 12 F N -1.551 118.345 119.950 -0.090 0.000 2.881 12 F HA 0.460 4.987 4.527 -0.000 0.000 0.348 12 F C -0.788 174.933 175.800 -0.132 0.000 1.240 12 F CA -0.703 57.220 58.000 -0.128 0.000 1.130 12 F CB 1.174 40.065 39.000 -0.181 0.000 1.417 12 F HN -0.015 nan 8.300 nan 0.000 0.585 13 K N 6.493 126.547 120.400 -0.577 0.000 2.545 13 K HA 0.582 4.901 4.320 -0.001 0.000 0.252 13 K C -1.617 174.653 176.600 -0.551 0.000 0.948 13 K CA -0.635 55.404 56.287 -0.414 0.000 0.827 13 K CB 1.843 34.200 32.500 -0.239 0.000 1.128 13 K HN 0.447 nan 8.250 nan 0.000 0.429 14 V N 6.584 126.245 119.914 -0.421 0.000 2.521 14 V HA 0.036 4.155 4.120 -0.001 0.000 0.286 14 V C 1.291 177.249 176.094 -0.227 0.000 1.034 14 V CA 0.101 62.210 62.300 -0.318 0.000 1.045 14 V CB 0.891 32.639 31.823 -0.125 0.000 0.974 14 V HN 0.824 nan 8.190 nan 0.000 0.480 15 L N 5.012 126.058 121.223 -0.295 0.000 2.194 15 L HA 0.390 4.729 4.340 -0.001 0.000 0.197 15 L C 0.226 177.030 176.870 -0.110 0.000 1.106 15 L CA 0.963 55.613 54.840 -0.317 0.000 0.785 15 L CB 0.006 41.654 42.059 -0.685 0.000 0.960 15 L HN 0.725 nan 8.230 nan 0.000 0.465 16 F N -4.025 115.908 119.950 -0.029 0.000 2.807 16 F HA 0.613 5.140 4.527 -0.001 0.000 0.316 16 F C -0.934 174.890 175.800 0.040 0.000 1.162 16 F CA -1.291 56.714 58.000 0.008 0.000 0.910 16 F CB 0.772 39.775 39.000 0.004 0.000 1.314 16 F HN -0.353 nan 8.300 nan 0.000 0.454 17 S N 0.958 116.872 115.700 0.358 0.000 2.600 17 S HA 0.884 5.354 4.470 -0.001 0.000 0.300 17 S C -1.920 172.824 174.600 0.240 0.000 1.087 17 S CA -0.657 57.699 58.200 0.261 0.000 0.965 17 S CB 2.018 65.326 63.200 0.179 0.000 1.089 17 S HN 0.896 nan 8.310 nan 0.000 0.496 18 L N 2.138 123.476 121.223 0.191 0.000 2.562 18 L HA 0.519 4.858 4.340 -0.001 0.000 0.266 18 L C -0.360 176.568 176.870 0.095 0.000 0.949 18 L CA -0.024 54.892 54.840 0.127 0.000 0.879 18 L CB 1.089 43.220 42.059 0.121 0.000 1.278 18 L HN 0.740 nan 8.230 nan 0.000 0.404 19 R N 4.816 125.362 120.500 0.076 0.000 3.109 19 R HA -0.208 4.132 4.340 -0.001 0.000 0.241 19 R C -0.268 176.088 176.300 0.094 0.000 0.882 19 R CA 0.816 56.956 56.100 0.067 0.000 0.604 19 R CB -0.981 29.341 30.300 0.037 0.000 1.040 19 R HN 0.812 nan 8.270 nan 0.000 0.480 20 Q N -3.564 116.316 119.800 0.133 0.000 2.493 20 Q HA -0.175 4.165 4.340 -0.001 0.000 0.260 20 Q C -0.608 175.561 176.000 0.281 0.000 0.905 20 Q CA 1.552 57.479 55.803 0.206 0.000 1.140 20 Q CB -1.460 27.427 28.738 0.249 0.000 1.435 20 Q HN 0.413 nan 8.270 nan 0.000 0.581 21 V N 0.959 120.988 119.914 0.191 0.000 2.588 21 V HA 0.506 4.626 4.120 -0.001 0.000 0.304 21 V C 0.033 176.263 176.094 0.227 0.000 1.042 21 V CA -0.602 61.818 62.300 0.200 0.000 0.877 21 V CB 2.149 34.011 31.823 0.065 0.000 0.996 21 V HN 0.229 nan 8.190 nan 0.000 0.425 22 Q N 3.139 123.108 119.800 0.281 0.000 2.340 22 Q HA 0.810 5.150 4.340 -0.001 0.000 0.268 22 Q C -0.870 175.234 176.000 0.172 0.000 1.031 22 Q CA -0.577 55.369 55.803 0.238 0.000 0.804 22 Q CB 2.162 31.068 28.738 0.281 0.000 1.286 22 Q HN 0.915 nan 8.270 nan 0.000 0.448 23 A N 2.288 125.056 122.820 -0.087 0.000 2.312 23 A HA 0.947 5.266 4.320 -0.001 0.000 0.328 23 A C -1.151 176.202 177.584 -0.386 0.000 1.158 23 A CA -0.018 51.760 52.037 -0.432 0.000 0.821 23 A CB 1.474 20.067 19.000 -0.679 0.000 1.170 23 A HN 0.824 nan 8.150 nan 0.000 0.490 24 A N 1.059 123.616 122.820 -0.439 0.000 2.549 24 A HA 0.666 4.986 4.320 -0.001 0.000 0.297 24 A C -0.764 176.537 177.584 -0.472 0.000 1.061 24 A CA -0.454 51.300 52.037 -0.471 0.000 0.690 24 A CB 1.061 19.761 19.000 -0.500 0.000 1.287 24 A HN 0.912 nan 8.150 nan 0.000 0.402 25 E N 1.539 121.448 120.200 -0.485 0.000 2.216 25 E HA 0.644 4.993 4.350 -0.001 0.000 0.279 25 E C -0.937 175.489 176.600 -0.290 0.000 0.997 25 E CA -0.434 55.775 56.400 -0.317 0.000 0.817 25 E CB 0.970 30.522 29.700 -0.247 0.000 1.096 25 E HN 0.667 nan 8.360 nan 0.000 0.393 26 M N 5.110 124.646 119.600 -0.108 0.000 2.183 26 M HA 0.316 4.795 4.480 -0.001 0.000 0.277 26 M C -2.154 174.163 176.300 0.029 0.000 0.995 26 M CA -0.716 54.606 55.300 0.037 0.000 0.969 26 M CB 1.700 34.427 32.600 0.212 0.000 1.659 26 M HN 0.323 nan 8.290 nan 0.000 0.462 27 V N 6.480 126.410 119.914 0.027 0.000 2.409 27 V HA 0.525 4.645 4.120 -0.001 0.000 0.291 27 V C -0.356 175.751 176.094 0.021 0.000 1.020 27 V CA -0.505 61.802 62.300 0.012 0.000 0.848 27 V CB 1.735 33.556 31.823 -0.003 0.000 0.990 27 V HN 0.773 nan 8.190 nan 0.000 0.430 28 I N 4.240 124.819 120.570 0.015 0.000 2.339 28 I HA 0.630 4.800 4.170 -0.001 0.000 0.290 28 I C 0.744 176.862 176.117 0.002 0.000 0.994 28 I CA -0.425 60.882 61.300 0.011 0.000 1.191 28 I CB 1.710 39.716 38.000 0.011 0.000 1.343 28 I HN 0.685 nan 8.210 nan 0.000 0.458 29 A N 8.208 131.028 122.820 0.000 0.000 2.366 29 A HA 0.487 4.807 4.320 -0.001 0.000 0.249 29 A C -2.415 175.166 177.584 -0.005 0.000 1.084 29 A CA -1.246 50.789 52.037 -0.003 0.000 0.794 29 A CB -0.363 18.635 19.000 -0.003 0.000 1.034 29 A HN 0.426 nan 8.150 nan 0.000 0.491 30 P HA 0.208 nan 4.420 nan 0.000 0.262 30 P C 0.985 178.281 177.300 -0.006 0.000 1.182 30 P CA 2.129 65.225 63.100 -0.006 0.000 0.761 30 P CB 0.530 32.226 31.700 -0.006 0.000 0.795 31 G N 1.768 110.564 108.800 -0.007 0.000 2.179 31 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.260 31 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.260 31 G C 0.108 175.002 174.900 -0.009 0.000 0.977 31 G CA -0.067 45.029 45.100 -0.007 0.000 0.641 31 G HN 0.485 nan 8.290 nan 0.000 0.533 32 D N 0.239 120.634 120.400 -0.009 0.000 2.437 32 D HA 0.757 5.397 4.640 -0.001 0.000 0.259 32 D C 0.933 177.226 176.300 -0.012 0.000 1.118 32 D CA -0.114 53.880 54.000 -0.011 0.000 1.017 32 D CB 0.759 41.553 40.800 -0.009 0.000 1.120 32 D HN 0.707 nan 8.370 nan 0.000 0.541 33 R N -0.757 119.733 120.500 -0.017 0.000 2.680 33 R HA 0.609 4.948 4.340 -0.001 0.000 0.269 33 R C -1.182 175.098 176.300 -0.033 0.000 1.026 33 R CA -0.887 55.201 56.100 -0.020 0.000 0.889 33 R CB 1.774 32.061 30.300 -0.022 0.000 1.241 33 R HN 0.263 nan 8.270 nan 0.000 0.463 34 E N 0.632 120.809 120.200 -0.038 0.000 2.272 34 E HA 0.273 4.622 4.350 -0.001 0.000 0.269 34 E C 0.098 176.643 176.600 -0.091 0.000 0.877 34 E CA -0.749 55.609 56.400 -0.069 0.000 0.755 34 E CB 2.489 32.149 29.700 -0.066 0.000 1.192 34 E HN 0.784 nan 8.360 nan 0.000 0.422 35 G N 2.179 110.904 108.800 -0.125 0.000 2.345 35 G HA2 0.296 4.256 3.960 -0.001 0.000 0.161 35 G HA3 0.296 4.256 3.960 -0.001 0.000 0.161 35 G C 0.397 175.131 174.900 -0.277 0.000 1.656 35 G CA 0.616 45.612 45.100 -0.173 0.000 0.940 35 G HN 0.751 nan 8.290 nan 0.000 0.374 36 G N -2.608 106.023 108.800 -0.281 0.000 2.350 36 G HA2 0.395 4.355 3.960 -0.001 0.000 0.305 36 G HA3 0.395 4.355 3.960 -0.001 0.000 0.305 36 G C -3.414 171.403 174.900 -0.139 0.000 1.479 36 G CA -0.613 44.327 45.100 -0.268 0.000 0.949 36 G HN 0.479 nan 8.290 nan 0.000 0.651 37 P HA 0.264 nan 4.420 nan 0.000 0.265 37 P C -0.503 176.890 177.300 0.155 0.000 1.193 37 P CA 0.348 63.504 63.100 0.093 0.000 0.765 37 P CB 0.956 32.720 31.700 0.107 0.000 0.823 38 D N 0.659 121.102 120.400 0.072 0.000 2.947 38 D HA 0.173 4.813 4.640 -0.001 0.000 0.211 38 D C 0.335 176.654 176.300 0.031 0.000 1.326 38 D CA -0.196 53.846 54.000 0.070 0.000 1.095 38 D CB -0.091 40.724 40.800 0.025 0.000 1.206 38 D HN 0.094 nan 8.370 nan 0.000 0.619 39 N N -1.256 117.442 118.700 -0.003 0.000 2.205 39 N HA 0.112 4.851 4.740 -0.001 0.000 0.201 39 N C 1.105 176.569 175.510 -0.076 0.000 1.128 39 N CA 0.020 53.054 53.050 -0.026 0.000 0.867 39 N CB 1.260 39.735 38.487 -0.019 0.000 0.996 39 N HN 0.159 nan 8.380 nan 0.000 0.503 40 R N 0.310 120.732 120.500 -0.129 0.000 2.075 40 R HA 0.075 4.415 4.340 -0.001 0.000 0.226 40 R C 0.908 176.946 176.300 -0.437 0.000 1.114 40 R CA 1.323 57.246 56.100 -0.295 0.000 0.972 40 R CB 0.151 30.220 30.300 -0.385 0.000 0.869 40 R HN 0.201 nan 8.270 nan 0.000 0.437 41 H N -1.093 117.944 119.070 -0.056 0.000 3.424 41 H HA 0.306 4.861 4.556 -0.001 0.000 0.249 41 H C -0.430 174.851 175.328 -0.077 0.000 1.664 41 H CA -0.963 55.042 56.048 -0.073 0.000 1.629 41 H CB -0.013 29.686 29.762 -0.105 0.000 1.444 41 H HN -0.060 nan 8.280 nan 0.000 0.927 42 R N 0.780 121.313 120.500 0.055 0.000 2.484 42 R HA 0.108 4.447 4.340 -0.001 0.000 0.293 42 R C 0.116 176.399 176.300 -0.028 0.000 1.023 42 R CA 0.005 56.096 56.100 -0.014 0.000 1.037 42 R CB -0.037 30.234 30.300 -0.048 0.000 0.951 42 R HN 0.713 nan 8.270 nan 0.000 0.418 43 G N 1.945 110.738 108.800 -0.011 0.000 2.403 43 G HA2 0.482 4.442 3.960 -0.001 0.000 0.259 43 G HA3 0.482 4.442 3.960 -0.001 0.000 0.259 43 G C -1.071 173.837 174.900 0.013 0.000 1.244 43 G CA -0.052 45.051 45.100 0.005 0.000 0.849 43 G HN 0.765 nan 8.290 nan 0.000 0.532 44 A N 2.438 125.293 122.820 0.059 0.000 2.589 44 A HA 0.596 4.916 4.320 -0.001 0.000 0.296 44 A C -0.890 176.801 177.584 0.179 0.000 1.062 44 A CA -0.831 51.275 52.037 0.115 0.000 0.686 44 A CB 1.375 20.471 19.000 0.159 0.000 1.282 44 A HN 0.569 nan 8.150 nan 0.000 0.404 45 D N 1.210 121.724 120.400 0.191 0.000 2.341 45 D HA 0.334 4.974 4.640 -0.001 0.000 0.245 45 D C -0.141 176.314 176.300 0.259 0.000 1.106 45 D CA 0.451 54.547 54.000 0.160 0.000 0.905 45 D CB 1.217 42.133 40.800 0.194 0.000 1.202 45 D HN 0.564 nan 8.370 nan 0.000 0.426 46 Q N 1.417 121.276 119.800 0.099 0.000 2.325 46 Q HA 0.316 4.655 4.340 -0.001 0.000 0.270 46 Q C -1.662 174.328 176.000 -0.017 0.000 1.020 46 Q CA -0.854 55.003 55.803 0.091 0.000 0.785 46 Q CB 1.003 29.875 28.738 0.223 0.000 1.259 46 Q HN 0.384 nan 8.270 nan 0.000 0.452 47 W N 4.741 126.022 121.300 -0.031 0.000 2.376 47 W HA 0.532 5.192 4.660 -0.000 0.000 0.312 47 W C -0.830 175.743 176.519 0.091 0.000 1.060 47 W CA -0.460 56.924 57.345 0.066 0.000 1.221 47 W CB 1.105 30.640 29.460 0.124 0.000 1.281 47 W HN 0.497 nan 8.180 nan 0.000 0.456 48 L N 5.247 126.639 121.223 0.282 0.000 2.381 48 L HA 0.615 4.955 4.340 -0.001 0.000 0.274 48 L C -1.546 175.494 176.870 0.282 0.000 0.988 48 L CA -0.905 54.070 54.840 0.225 0.000 0.824 48 L CB 1.085 43.218 42.059 0.123 0.000 1.263 48 L HN 0.383 nan 8.230 nan 0.000 0.410 49 F N 5.505 125.548 119.950 0.154 0.000 2.482 49 F HA 0.602 5.129 4.527 -0.000 0.000 0.331 49 F C -0.913 174.933 175.800 0.078 0.000 1.115 49 F CA -0.699 57.378 58.000 0.129 0.000 0.955 49 F CB 1.650 40.749 39.000 0.164 0.000 1.136 49 F HN 0.117 nan 8.300 nan 0.000 0.452 50 V N 7.914 127.355 119.914 -0.788 0.000 2.385 50 V HA 0.088 4.208 4.120 -0.001 0.000 0.269 50 V C 0.668 176.295 176.094 -0.778 0.000 1.043 50 V CA -0.222 61.734 62.300 -0.572 0.000 0.906 50 V CB 0.843 32.461 31.823 -0.341 0.000 0.995 50 V HN 0.888 nan 8.190 nan 0.000 0.467 51 V N 3.201 122.915 119.914 -0.334 0.000 2.446 51 V HA 0.064 4.183 4.120 -0.001 0.000 0.244 51 V C 0.586 176.625 176.094 -0.092 0.000 1.039 51 V CA 1.430 63.663 62.300 -0.112 0.000 1.045 51 V CB -0.148 31.707 31.823 0.052 0.000 0.681 51 V HN 0.996 nan 8.190 nan 0.000 0.459 52 D N -2.992 117.353 120.400 -0.091 0.000 2.623 52 D HA 0.521 5.160 4.640 -0.001 0.000 0.241 52 D C -0.326 175.939 176.300 -0.058 0.000 1.241 52 D CA 0.823 54.787 54.000 -0.060 0.000 0.788 52 D CB 1.850 42.635 40.800 -0.025 0.000 1.413 52 D HN 0.479 nan 8.370 nan 0.000 0.429 53 G N -0.044 108.729 108.800 -0.044 0.000 2.655 53 G HA2 0.530 4.490 3.960 -0.001 0.000 0.680 53 G HA3 0.530 4.490 3.960 -0.001 0.000 0.680 53 G C -1.057 173.817 174.900 -0.042 0.000 1.302 53 G CA -0.079 44.999 45.100 -0.036 0.000 0.872 53 G HN 1.173 nan 8.290 nan 0.000 0.540 54 A N -0.852 121.948 122.820 -0.032 0.000 2.475 54 A HA 1.207 5.526 4.320 -0.001 0.000 0.301 54 A C 0.511 178.080 177.584 -0.024 0.000 1.059 54 A CA 0.662 52.681 52.037 -0.030 0.000 0.710 54 A CB 1.582 20.569 19.000 -0.022 0.000 1.288 54 A HN 2.764 nan 8.150 nan 0.000 0.408 55 G N -0.304 108.482 108.800 -0.023 0.000 2.510 55 G HA2 0.579 4.539 3.960 -0.001 0.000 0.277 55 G HA3 0.579 4.539 3.960 -0.001 0.000 0.277 55 G C -1.372 173.519 174.900 -0.015 0.000 1.223 55 G CA 0.220 45.311 45.100 -0.016 0.000 0.887 55 G HN 0.973 nan 8.290 nan 0.000 0.485 56 E N -1.228 118.965 120.200 -0.012 0.000 2.372 56 E HA 0.599 4.949 4.350 -0.001 0.000 0.279 56 E C -1.164 175.430 176.600 -0.010 0.000 0.946 56 E CA -0.854 55.538 56.400 -0.013 0.000 0.769 56 E CB 2.101 31.793 29.700 -0.014 0.000 1.230 56 E HN 0.971 nan 8.360 nan 0.000 0.442 57 A N 4.329 127.138 122.820 -0.018 0.000 2.288 57 A HA 0.598 4.917 4.320 -0.001 0.000 0.320 57 A C -0.830 176.721 177.584 -0.054 0.000 1.217 57 A CA -0.669 51.361 52.037 -0.012 0.000 0.840 57 A CB 0.546 19.537 19.000 -0.015 0.000 1.179 57 A HN 0.444 nan 8.150 nan 0.000 0.504 58 I N 3.099 123.649 120.570 -0.034 0.000 2.339 58 I HA 0.513 4.683 4.170 -0.001 0.000 0.290 58 I C -0.356 175.720 176.117 -0.069 0.000 0.994 58 I CA -0.592 60.665 61.300 -0.072 0.000 1.191 58 I CB 0.850 38.831 38.000 -0.032 0.000 1.343 58 I HN 0.351 nan 8.210 nan 0.000 0.458 59 V N 6.427 126.215 119.914 -0.209 0.000 2.711 59 V HA 0.408 4.528 4.120 -0.001 0.000 0.304 59 V C 0.196 176.225 176.094 -0.109 0.000 1.097 59 V CA -0.103 62.110 62.300 -0.145 0.000 0.906 59 V CB 1.757 33.472 31.823 -0.180 0.000 1.015 59 V HN 0.858 nan 8.190 nan 0.000 0.427 60 D N 4.414 124.828 120.400 0.023 0.000 2.975 60 D HA -0.209 4.431 4.640 -0.001 0.000 0.168 60 D C 1.051 177.407 176.300 0.095 0.000 1.704 60 D CA 2.658 56.706 54.000 0.080 0.000 1.953 60 D CB -1.067 39.814 40.800 0.136 0.000 1.364 60 D HN 1.591 nan 8.370 nan 0.000 0.409 61 G N -0.651 108.222 108.800 0.121 0.000 4.470 61 G HA2 0.060 4.020 3.960 -0.001 0.000 0.220 61 G HA3 0.060 4.020 3.960 -0.001 0.000 0.220 61 G C -0.089 174.907 174.900 0.158 0.000 0.780 61 G CA 0.313 45.480 45.100 0.111 0.000 0.977 61 G HN 0.673 nan 8.290 nan 0.000 0.749 62 H N -0.365 118.708 119.070 0.004 0.000 2.931 62 H HA 0.853 5.408 4.556 -0.001 0.000 0.331 62 H C -0.717 174.613 175.328 0.004 0.000 1.273 62 H CA -0.047 56.002 56.048 0.001 0.000 1.171 62 H CB 1.317 31.077 29.762 -0.004 0.000 1.898 62 H HN 0.369 nan 8.280 nan 0.000 0.562 63 T N -1.273 113.262 114.554 -0.030 0.000 2.916 63 T HA 0.456 4.806 4.350 -0.001 0.000 0.292 63 T C -0.657 174.031 174.700 -0.019 0.000 1.055 63 T CA -0.949 61.100 62.100 -0.084 0.000 1.009 63 T CB 2.686 71.539 68.868 -0.025 0.000 1.118 63 T HN 0.595 nan 8.240 nan 0.000 0.497 64 Q N 1.173 120.948 119.800 -0.041 0.000 2.290 64 Q HA 0.677 5.016 4.340 -0.001 0.000 0.269 64 Q C -0.674 175.320 176.000 -0.010 0.000 1.016 64 Q CA -0.455 55.345 55.803 -0.006 0.000 0.754 64 Q CB 1.580 30.310 28.738 -0.014 0.000 1.247 64 Q HN 1.151 nan 8.270 nan 0.000 0.451 65 A N 4.661 127.480 122.820 -0.001 0.000 2.462 65 A HA 0.560 4.880 4.320 -0.001 0.000 0.243 65 A C -0.781 176.797 177.584 -0.011 0.000 1.076 65 A CA -0.065 51.968 52.037 -0.006 0.000 0.773 65 A CB 0.193 19.192 19.000 -0.002 0.000 1.010 65 A HN 0.764 nan 8.150 nan 0.000 0.493 66 L N 2.077 123.289 121.223 -0.018 0.000 2.365 66 L HA 0.570 4.909 4.340 -0.001 0.000 0.273 66 L C 0.108 176.954 176.870 -0.040 0.000 1.000 66 L CA -0.557 54.264 54.840 -0.031 0.000 0.819 66 L CB 1.847 43.887 42.059 -0.033 0.000 1.284 66 L HN 1.041 nan 8.230 nan 0.000 0.418 67 Q N 2.067 121.833 119.800 -0.056 0.000 2.615 67 Q HA 0.768 5.107 4.340 -0.001 0.000 0.298 67 Q C -0.956 174.982 176.000 -0.102 0.000 1.023 67 Q CA -1.112 54.655 55.803 -0.060 0.000 0.768 67 Q CB 2.033 30.749 28.738 -0.036 0.000 1.500 67 Q HN 0.593 nan 8.270 nan 0.000 0.441 68 A N 0.115 122.879 122.820 -0.093 0.000 2.548 68 A HA 0.432 4.752 4.320 -0.001 0.000 0.247 68 A C 1.212 178.717 177.584 -0.131 0.000 1.067 68 A CA 1.077 53.036 52.037 -0.130 0.000 0.757 68 A CB -1.243 17.716 19.000 -0.067 0.000 0.996 68 A HN 1.615 nan 8.150 nan 0.000 0.504 69 G N 1.924 110.558 108.800 -0.276 0.000 2.213 69 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.236 69 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.236 69 G C 0.522 175.373 174.900 -0.082 0.000 0.991 69 G CA 0.230 45.259 45.100 -0.118 0.000 0.629 69 G HN 1.189 nan 8.290 nan 0.000 0.517 70 S N 0.139 115.734 115.700 -0.175 0.000 2.562 70 S HA 0.543 5.012 4.470 -0.001 0.000 0.281 70 S C -0.144 174.461 174.600 0.008 0.000 1.333 70 S CA 0.302 58.468 58.200 -0.057 0.000 1.052 70 S CB 1.719 64.880 63.200 -0.065 0.000 0.884 70 S HN 1.060 nan 8.310 nan 0.000 0.506 71 L N 4.548 125.855 121.223 0.141 0.000 2.409 71 L HA 0.732 5.072 4.340 -0.001 0.000 0.272 71 L C -1.038 175.913 176.870 0.134 0.000 0.980 71 L CA -0.306 54.683 54.840 0.247 0.000 0.826 71 L CB 1.270 43.533 42.059 0.341 0.000 1.268 71 L HN 0.725 nan 8.230 nan 0.000 0.407 72 I N 4.105 124.738 120.570 0.105 0.000 2.582 72 I HA 0.832 5.002 4.170 -0.001 0.000 0.292 72 I C -1.081 174.960 176.117 -0.126 0.000 1.066 72 I CA -0.557 60.736 61.300 -0.013 0.000 1.053 72 I CB 2.011 40.000 38.000 -0.018 0.000 1.241 72 I HN 0.822 nan 8.210 nan 0.000 0.421 73 A N 8.445 131.061 122.820 -0.340 0.000 2.310 73 A HA 0.697 5.017 4.320 -0.001 0.000 0.304 73 A C -0.982 176.314 177.584 -0.480 0.000 1.231 73 A CA -0.444 51.152 52.037 -0.734 0.000 0.799 73 A CB 0.527 18.679 19.000 -1.412 0.000 1.162 73 A HN 0.625 nan 8.150 nan 0.000 0.486 74 I N 2.298 122.626 120.570 -0.403 0.000 2.330 74 I HA 0.216 4.386 4.170 -0.001 0.000 0.289 74 I C 0.530 176.478 176.117 -0.282 0.000 1.001 74 I CA -0.312 60.787 61.300 -0.335 0.000 1.193 74 I CB 1.501 39.227 38.000 -0.457 0.000 1.345 74 I HN 0.792 nan 8.210 nan 0.000 0.461 75 E N 6.992 127.067 120.200 -0.207 0.000 2.413 75 E HA 0.067 4.416 4.350 -0.001 0.000 0.263 75 E C 0.197 176.753 176.600 -0.073 0.000 1.015 75 E CA -0.597 55.732 56.400 -0.118 0.000 0.916 75 E CB 0.787 30.439 29.700 -0.080 0.000 0.947 75 E HN 0.511 nan 8.360 nan 0.000 0.440 76 R N 2.350 122.840 120.500 -0.017 0.000 2.758 76 R HA 0.111 4.451 4.340 -0.001 0.000 0.263 76 R C 0.698 177.004 176.300 0.011 0.000 1.010 76 R CA 0.432 56.543 56.100 0.018 0.000 1.114 76 R CB 0.034 30.348 30.300 0.022 0.000 0.985 76 R HN 0.739 nan 8.270 nan 0.000 0.439 77 G N 0.626 109.444 108.800 0.031 0.000 2.141 77 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.242 77 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.242 77 G C -0.431 174.490 174.900 0.035 0.000 0.982 77 G CA 0.267 45.382 45.100 0.025 0.000 0.662 77 G HN 0.652 nan 8.290 nan 0.000 0.527 78 Q N -0.245 119.592 119.800 0.062 0.000 2.321 78 Q HA 0.690 5.030 4.340 -0.001 0.000 0.270 78 Q C 0.128 176.246 176.000 0.197 0.000 1.032 78 Q CA -0.251 55.601 55.803 0.081 0.000 0.784 78 Q CB 2.171 30.921 28.738 0.019 0.000 1.264 78 Q HN 0.770 nan 8.270 nan 0.000 0.448 79 A N 3.617 126.515 122.820 0.130 0.000 2.488 79 A HA 0.406 4.726 4.320 -0.001 0.000 0.249 79 A C -0.448 177.244 177.584 0.180 0.000 1.083 79 A CA 0.206 52.311 52.037 0.114 0.000 0.768 79 A CB -0.014 19.012 19.000 0.043 0.000 1.017 79 A HN 0.819 nan 8.150 nan 0.000 0.496 80 H N 0.156 119.225 119.070 -0.002 0.000 2.967 80 H HA 0.746 5.302 4.556 -0.001 0.000 0.318 80 H C -1.155 174.172 175.328 -0.002 0.000 1.375 80 H CA -0.336 55.704 56.048 -0.013 0.000 1.132 80 H CB 1.041 30.793 29.762 -0.017 0.000 1.848 80 H HN 0.766 nan 8.280 nan 0.000 0.524 81 E N 1.245 121.436 120.200 -0.015 0.000 2.430 81 E HA 0.519 4.868 4.350 -0.001 0.000 0.279 81 E C -1.533 175.082 176.600 0.025 0.000 1.003 81 E CA -1.052 55.309 56.400 -0.065 0.000 0.801 81 E CB 2.355 32.019 29.700 -0.060 0.000 1.313 81 E HN 0.327 nan 8.360 nan 0.000 0.459 82 I N 1.955 122.536 120.570 0.018 0.000 2.433 82 I HA 0.415 4.585 4.170 -0.001 0.000 0.292 82 I C -0.220 175.901 176.117 0.007 0.000 1.001 82 I CA -0.706 60.613 61.300 0.032 0.000 1.119 82 I CB 1.242 39.276 38.000 0.057 0.000 1.289 82 I HN 0.666 nan 8.210 nan 0.000 0.438 83 R N 3.362 123.862 120.500 0.002 0.000 2.621 83 R HA 0.497 4.837 4.340 -0.001 0.000 0.292 83 R C -0.816 175.480 176.300 -0.006 0.000 0.969 83 R CA -0.775 55.322 56.100 -0.005 0.000 0.887 83 R CB 1.913 32.208 30.300 -0.009 0.000 1.180 83 R HN 0.428 nan 8.270 nan 0.000 0.450 84 N N 1.895 120.591 118.700 -0.006 0.000 2.437 84 N HA 0.025 4.765 4.740 -0.001 0.000 0.243 84 N C 0.058 175.563 175.510 -0.008 0.000 1.041 84 N CA -0.143 52.902 53.050 -0.008 0.000 0.940 84 N CB 1.419 39.902 38.487 -0.007 0.000 1.133 84 N HN 0.771 nan 8.380 nan 0.000 0.506 85 T N -0.319 114.229 114.554 -0.009 0.000 3.069 85 T HA 0.327 4.676 4.350 -0.001 0.000 0.252 85 T C 0.895 175.590 174.700 -0.008 0.000 1.053 85 T CA -0.351 61.744 62.100 -0.008 0.000 0.964 85 T CB 0.130 68.993 68.868 -0.008 0.000 1.005 85 T HN 0.299 nan 8.240 nan 0.000 0.532 86 G N 1.428 110.222 108.800 -0.009 0.000 2.642 86 G HA2 0.489 4.448 3.960 -0.001 0.000 0.291 86 G HA3 0.489 4.448 3.960 -0.001 0.000 0.291 86 G C -0.292 174.603 174.900 -0.008 0.000 1.345 86 G CA -0.426 44.668 45.100 -0.009 0.000 1.043 86 G HN 0.326 nan 8.290 nan 0.000 0.528 87 D N -1.840 118.555 120.400 -0.007 0.000 2.402 87 D HA 0.165 4.804 4.640 -0.001 0.000 0.216 87 D C 0.910 177.207 176.300 -0.006 0.000 1.128 87 D CA 0.071 54.068 54.000 -0.006 0.000 0.833 87 D CB 0.347 41.144 40.800 -0.005 0.000 0.971 87 D HN 0.450 nan 8.370 nan 0.000 0.503 88 T N -3.884 110.666 114.554 -0.008 0.000 2.930 88 T HA 0.625 4.975 4.350 -0.001 0.000 0.290 88 T C -2.985 171.710 174.700 -0.009 0.000 1.052 88 T CA -2.484 59.611 62.100 -0.008 0.000 1.017 88 T CB 1.814 70.677 68.868 -0.008 0.000 1.137 88 T HN -0.341 nan 8.240 nan 0.000 0.511 89 P HA 0.227 nan 4.420 nan 0.000 0.265 89 P C -0.914 176.378 177.300 -0.013 0.000 1.193 89 P CA -0.515 62.580 63.100 -0.009 0.000 0.765 89 P CB 0.246 31.942 31.700 -0.007 0.000 0.823 90 L N 4.646 125.862 121.223 -0.013 0.000 2.270 90 L HA 0.262 4.602 4.340 -0.001 0.000 0.286 90 L C -0.228 176.632 176.870 -0.017 0.000 1.059 90 L CA 0.012 54.840 54.840 -0.019 0.000 0.839 90 L CB -0.303 41.747 42.059 -0.015 0.000 1.221 90 L HN 0.173 nan 8.230 nan 0.000 0.431 91 K N 3.726 124.110 120.400 -0.026 0.000 2.234 91 K HA 0.571 4.890 4.320 -0.001 0.000 0.277 91 K C -0.168 176.415 176.600 -0.028 0.000 1.038 91 K CA -0.384 55.891 56.287 -0.020 0.000 0.888 91 K CB 1.064 33.555 32.500 -0.015 0.000 1.091 91 K HN 0.708 nan 8.250 nan 0.000 0.467 92 T N -1.457 113.091 114.554 -0.012 0.000 2.906 92 T HA 0.492 4.842 4.350 -0.001 0.000 0.295 92 T C -1.046 173.656 174.700 0.003 0.000 1.075 92 T CA -0.876 61.225 62.100 0.003 0.000 1.005 92 T CB 1.737 70.614 68.868 0.015 0.000 1.136 92 T HN 0.255 nan 8.240 nan 0.000 0.498 93 V N 2.226 122.170 119.914 0.050 0.000 2.540 93 V HA 0.622 4.742 4.120 -0.001 0.000 0.302 93 V C -1.213 174.811 176.094 -0.117 0.000 1.035 93 V CA -0.754 61.504 62.300 -0.070 0.000 0.873 93 V CB 1.469 33.294 31.823 0.003 0.000 0.992 93 V HN 1.013 nan 8.190 nan 0.000 0.428 94 N N 5.382 123.859 118.700 -0.372 0.000 2.272 94 N HA 0.607 5.347 4.740 -0.001 0.000 0.305 94 N C -1.783 173.244 175.510 -0.805 0.000 1.103 94 N CA -0.243 52.580 53.050 -0.379 0.000 0.791 94 N CB 2.409 40.761 38.487 -0.226 0.000 1.356 94 N HN 0.505 nan 8.380 nan 0.000 0.486 95 F N 1.272 121.072 119.950 -0.251 0.000 2.539 95 F HA 0.409 4.935 4.527 -0.001 0.000 0.318 95 F C -0.748 174.940 175.800 -0.187 0.000 1.135 95 F CA -0.728 57.175 58.000 -0.162 0.000 0.915 95 F CB 1.019 39.943 39.000 -0.126 0.000 1.176 95 F HN 0.323 nan 8.300 nan 0.000 0.440 96 Y N 2.003 122.528 120.300 0.375 0.000 2.352 96 Y HA 0.423 4.973 4.550 -0.000 0.000 0.339 96 Y C -0.176 175.947 175.900 0.371 0.000 0.992 96 Y CA -0.829 57.491 58.100 0.367 0.000 1.100 96 Y CB 1.433 40.071 38.460 0.297 0.000 1.192 96 Y HN 0.579 nan 8.280 nan 0.000 0.458 97 H N 5.109 124.405 119.070 0.377 0.000 3.013 97 H HA 0.319 4.875 4.556 -0.000 0.000 0.326 97 H C -2.962 172.492 175.328 0.211 0.000 0.973 97 H CA -2.487 53.718 56.048 0.262 0.000 1.369 97 H CB 2.296 32.211 29.762 0.255 0.000 1.598 97 H HN 0.450 nan 8.280 nan 0.000 0.518 98 P HA 0.219 nan 4.420 nan 0.000 0.289 98 P C -2.835 174.583 177.300 0.198 0.000 1.299 98 P CA -1.840 61.337 63.100 0.127 0.000 0.766 98 P CB 0.238 31.950 31.700 0.020 0.000 1.226 99 P HA 0.011 nan 4.420 nan 0.000 0.265 99 P C 0.051 177.371 177.300 0.034 0.000 1.193 99 P CA 0.748 63.944 63.100 0.161 0.000 0.765 99 P CB -0.034 31.745 31.700 0.131 0.000 0.823 100 A N 2.281 125.047 122.820 -0.091 0.000 2.324 100 A HA 0.238 4.558 4.320 -0.001 0.000 0.220 100 A C -0.277 176.858 177.584 -0.748 0.000 1.209 100 A CA 0.728 52.486 52.037 -0.464 0.000 0.918 100 A CB -0.108 18.452 19.000 -0.734 0.000 0.959 100 A HN 0.516 nan 8.150 nan 0.000 0.507 101 Y N -0.039 120.200 120.300 -0.102 0.000 2.605 101 Y HA 0.480 5.029 4.550 -0.001 0.000 0.343 101 Y C -0.263 175.625 175.900 -0.020 0.000 1.036 101 Y CA -1.688 56.369 58.100 -0.072 0.000 1.065 101 Y CB 1.059 39.504 38.460 -0.026 0.000 1.288 101 Y HN 0.273 nan 8.280 nan 0.000 0.481 102 D N -0.036 120.456 120.400 0.153 0.000 2.451 102 D HA 0.388 5.028 4.640 -0.001 0.000 0.259 102 D C 0.977 177.338 176.300 0.102 0.000 1.201 102 D CA -0.251 53.805 54.000 0.093 0.000 1.028 102 D CB 0.639 41.471 40.800 0.053 0.000 1.095 102 D HN 0.611 nan 8.370 nan 0.000 0.539 103 A N -0.665 122.195 122.820 0.067 0.000 2.076 103 A HA -0.204 4.115 4.320 -0.001 0.000 0.220 103 A C 1.795 179.400 177.584 0.036 0.000 1.160 103 A CA 1.392 53.458 52.037 0.049 0.000 0.653 103 A CB -0.682 18.342 19.000 0.040 0.000 0.801 103 A HN 0.449 nan 8.150 nan 0.000 0.455 104 Q N -1.645 118.181 119.800 0.044 0.000 2.403 104 Q HA 0.324 4.664 4.340 -0.001 0.000 0.203 104 Q C 1.176 177.208 176.000 0.054 0.000 0.932 104 Q CA 0.754 56.578 55.803 0.035 0.000 0.945 104 Q CB 0.127 28.880 28.738 0.025 0.000 1.045 104 Q HN 0.920 nan 8.270 nan 0.000 0.511 105 G N 0.336 109.192 108.800 0.094 0.000 2.157 105 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.248 105 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.248 105 G C -0.061 174.882 174.900 0.072 0.000 0.979 105 G CA 0.234 45.411 45.100 0.128 0.000 0.650 105 G HN 0.306 nan 8.290 nan 0.000 0.529 106 E N 1.246 121.505 120.200 0.097 0.000 2.283 106 E HA 0.590 4.939 4.350 -0.001 0.000 0.278 106 E C -2.218 174.432 176.600 0.083 0.000 1.027 106 E CA -2.187 54.239 56.400 0.042 0.000 0.843 106 E CB 0.993 30.687 29.700 -0.011 0.000 1.062 106 E HN 0.159 nan 8.360 nan 0.000 0.401 107 P HA -0.034 nan 4.420 nan 0.000 0.266 107 P C -0.850 176.289 177.300 -0.267 0.000 1.195 107 P CA -0.269 62.638 63.100 -0.322 0.000 0.768 107 P CB 0.398 31.684 31.700 -0.690 0.000 0.838 108 L N 5.720 126.812 121.223 -0.219 0.000 2.436 108 L HA 0.326 4.666 4.340 -0.001 0.000 0.265 108 L C -1.772 175.072 176.870 -0.043 0.000 1.168 108 L CA -1.860 52.920 54.840 -0.100 0.000 0.815 108 L CB -0.736 41.273 42.059 -0.083 0.000 1.109 108 L HN 0.333 nan 8.230 nan 0.000 0.462 109 P HA 0.117 nan 4.420 nan 0.000 0.272 109 P C -1.121 176.206 177.300 0.045 0.000 1.223 109 P CA -0.566 62.574 63.100 0.067 0.000 0.784 109 P CB 0.583 32.308 31.700 0.042 0.000 0.923 110 A N 2.177 125.024 122.820 0.046 0.000 2.511 110 A HA 0.487 4.807 4.320 -0.001 0.000 0.242 110 A C 1.043 178.628 177.584 0.003 0.000 1.069 110 A CA 0.895 52.937 52.037 0.009 0.000 0.763 110 A CB -1.408 17.580 19.000 -0.021 0.000 1.001 110 A HN 0.957 nan 8.150 nan 0.000 0.498 111 G N 0.000 108.799 108.800 -0.002 0.000 5.446 111 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 111 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 111 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 111 G HN 0.000 nan 8.290 nan 0.000 0.925