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 3dn9_1_B DATA FIRST_RESID 3 DATA SEQUENCE IAVGMIETLG FPAVVEAADS MVKAARVTLV GYEKIGSGRV TVIVRGDVSE DATA SEQUENCE VQASVTAGIE NIRRVNGGEV LSNHIIARPH ENLEYVLPIL 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.112 176.117 -0.008 0.000 1.063 3 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 3 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 4 A N 4.136 126.949 122.820 -0.012 0.000 2.366 4 A HA 0.685 5.001 4.320 -0.007 0.000 0.249 4 A C -0.326 177.249 177.584 -0.014 0.000 1.084 4 A CA -0.412 51.614 52.037 -0.017 0.000 0.794 4 A CB 1.367 20.352 19.000 -0.026 0.000 1.034 4 A HN 1.052 nan 8.150 nan 0.000 0.491 5 V N 1.329 121.233 119.914 -0.017 0.000 2.495 5 V HA 0.770 4.886 4.120 -0.007 0.000 0.298 5 V C 0.292 176.374 176.094 -0.021 0.000 1.031 5 V CA 0.433 62.728 62.300 -0.008 0.000 0.871 5 V CB 1.416 33.242 31.823 0.006 0.000 0.988 5 V HN 1.345 nan 8.190 nan 0.000 0.432 6 G N 7.098 115.892 108.800 -0.011 0.000 2.482 6 G HA2 0.782 4.738 3.960 -0.007 0.000 0.317 6 G HA3 0.782 4.738 3.960 -0.007 0.000 0.317 6 G C -0.921 173.988 174.900 0.015 0.000 1.241 6 G CA -0.825 44.268 45.100 -0.012 0.000 0.967 6 G HN 1.147 nan 8.290 nan 0.000 0.482 7 M N 0.746 120.363 119.600 0.029 0.000 2.413 7 M HA 0.631 5.107 4.480 -0.007 0.000 0.287 7 M C -1.986 174.344 176.300 0.050 0.000 1.186 7 M CA -0.849 54.479 55.300 0.047 0.000 0.927 7 M CB 2.389 35.026 32.600 0.062 0.000 1.715 7 M HN 0.279 nan 8.290 nan 0.000 0.478 8 I N 1.475 122.072 120.570 0.045 0.000 2.466 8 I HA 0.401 4.567 4.170 -0.007 0.000 0.289 8 I C -0.712 175.433 176.117 0.046 0.000 1.026 8 I CA -0.325 60.998 61.300 0.038 0.000 1.078 8 I CB 2.270 40.281 38.000 0.018 0.000 1.249 8 I HN 0.816 nan 8.210 nan 0.000 0.429 9 E N 4.647 124.874 120.200 0.046 0.000 2.175 9 E HA 0.504 4.850 4.350 -0.007 0.000 0.278 9 E C -1.182 175.442 176.600 0.040 0.000 0.969 9 E CA -0.359 56.073 56.400 0.052 0.000 0.796 9 E CB 1.492 31.221 29.700 0.050 0.000 1.104 9 E HN 0.500 nan 8.360 nan 0.000 0.395 10 T N 3.898 118.480 114.554 0.047 0.000 2.885 10 T HA 0.286 4.632 4.350 -0.007 0.000 0.285 10 T C -0.419 174.310 174.700 0.048 0.000 1.019 10 T CA -0.666 61.454 62.100 0.034 0.000 1.010 10 T CB 0.895 69.770 68.868 0.012 0.000 1.022 10 T HN 0.441 nan 8.240 nan 0.000 0.466 11 L N 3.293 124.538 121.223 0.036 0.000 2.312 11 L HA 0.548 4.884 4.340 -0.007 0.000 0.287 11 L C 0.502 177.399 176.870 0.046 0.000 1.091 11 L CA 0.442 55.307 54.840 0.042 0.000 0.846 11 L CB -0.627 41.450 42.059 0.030 0.000 1.219 11 L HN 1.028 nan 8.230 nan 0.000 0.439 12 G N 2.909 111.752 108.800 0.073 0.000 2.592 12 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.685 12 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.685 12 G C -0.709 174.262 174.900 0.119 0.000 1.278 12 G CA -0.276 44.877 45.100 0.088 0.000 0.822 12 G HN 0.501 nan 8.290 nan 0.000 0.652 13 F N 2.790 122.727 119.950 -0.022 0.000 2.179 13 F HA 0.245 4.767 4.527 -0.008 0.000 0.292 13 F C 0.175 175.926 175.800 -0.082 0.000 1.089 13 F CA 1.603 59.566 58.000 -0.062 0.000 1.295 13 F CB -0.573 38.394 39.000 -0.056 0.000 1.041 13 F HN 0.355 nan 8.300 nan 0.000 0.487 14 P HA -0.213 nan 4.420 nan 0.000 0.216 14 P C 1.486 178.639 177.300 -0.244 0.000 1.150 14 P CA 2.426 65.388 63.100 -0.230 0.000 0.843 14 P CB -0.369 31.290 31.700 -0.069 0.000 0.787 15 A N -0.868 121.857 122.820 -0.159 0.000 1.930 15 A HA -0.132 4.184 4.320 -0.007 0.000 0.217 15 A C 2.396 179.882 177.584 -0.162 0.000 1.175 15 A CA 1.487 53.450 52.037 -0.123 0.000 0.627 15 A CB -1.586 17.378 19.000 -0.060 0.000 0.815 15 A HN 0.133 nan 8.150 nan 0.000 0.443 16 V N -0.382 119.394 119.914 -0.230 0.000 2.667 16 V HA -0.147 3.969 4.120 -0.007 0.000 0.252 16 V C 2.404 178.309 176.094 -0.315 0.000 1.065 16 V CA 1.856 64.016 62.300 -0.234 0.000 1.083 16 V CB -0.075 31.623 31.823 -0.209 0.000 0.692 16 V HN 0.357 nan 8.190 nan 0.000 0.468 17 V N -0.118 119.521 119.914 -0.457 0.000 2.488 17 V HA -0.133 3.983 4.120 -0.007 0.000 0.246 17 V C 2.464 178.427 176.094 -0.219 0.000 1.046 17 V CA 1.925 63.989 62.300 -0.394 0.000 1.053 17 V CB -0.439 31.083 31.823 -0.502 0.000 0.679 17 V HN 0.631 nan 8.190 nan 0.000 0.458 18 E N 1.336 121.424 120.200 -0.186 0.000 2.047 18 E HA -0.161 4.185 4.350 -0.007 0.000 0.191 18 E C 2.136 178.681 176.600 -0.091 0.000 0.987 18 E CA 1.801 58.131 56.400 -0.116 0.000 0.799 18 E CB -0.589 29.053 29.700 -0.097 0.000 0.752 18 E HN 0.441 nan 8.360 nan 0.000 0.449 19 A N 1.299 124.063 122.820 -0.092 0.000 1.859 19 A HA -0.183 4.133 4.320 -0.007 0.000 0.217 19 A C 2.550 180.099 177.584 -0.058 0.000 1.198 19 A CA 3.003 55.002 52.037 -0.064 0.000 0.629 19 A CB -1.463 17.503 19.000 -0.055 0.000 0.830 19 A HN 0.443 nan 8.150 nan 0.000 0.446 20 A N -0.397 122.376 122.820 -0.078 0.000 1.892 20 A HA -0.281 4.035 4.320 -0.007 0.000 0.218 20 A C 1.865 179.419 177.584 -0.050 0.000 1.188 20 A CA 2.505 54.507 52.037 -0.059 0.000 0.631 20 A CB -0.969 17.983 19.000 -0.081 0.000 0.822 20 A HN 0.622 nan 8.150 nan 0.000 0.447 21 D N -0.921 119.440 120.400 -0.064 0.000 2.084 21 D HA -0.103 4.533 4.640 -0.007 0.000 0.194 21 D C 2.176 178.454 176.300 -0.036 0.000 0.990 21 D CA 1.702 55.673 54.000 -0.049 0.000 0.826 21 D CB -0.051 40.715 40.800 -0.057 0.000 0.971 21 D HN 0.339 nan 8.370 nan 0.000 0.453 22 S N -0.691 114.986 115.700 -0.038 0.000 2.383 22 S HA -0.184 4.282 4.470 -0.007 0.000 0.229 22 S C 1.997 176.584 174.600 -0.022 0.000 1.030 22 S CA 1.044 59.226 58.200 -0.029 0.000 1.002 22 S CB -0.256 62.926 63.200 -0.029 0.000 0.829 22 S HN 0.328 nan 8.310 nan 0.000 0.467 23 M N 0.094 119.680 119.600 -0.022 0.000 2.086 23 M HA -0.054 4.422 4.480 -0.007 0.000 0.261 23 M C 2.241 178.534 176.300 -0.012 0.000 1.067 23 M CA 1.217 56.508 55.300 -0.015 0.000 1.116 23 M CB -0.418 32.175 32.600 -0.012 0.000 1.348 23 M HN 0.211 nan 8.290 nan 0.000 0.407 24 V N 0.062 119.969 119.914 -0.012 0.000 3.041 24 V HA -0.148 3.968 4.120 -0.007 0.000 0.260 24 V C 1.855 177.944 176.094 -0.009 0.000 1.105 24 V CA 1.564 63.859 62.300 -0.008 0.000 1.125 24 V CB -0.389 31.430 31.823 -0.006 0.000 0.730 24 V HN 0.399 nan 8.190 nan 0.000 0.479 25 K N -0.058 120.335 120.400 -0.012 0.000 2.186 25 K HA 0.158 4.474 4.320 -0.007 0.000 0.202 25 K C 2.094 178.687 176.600 -0.010 0.000 1.052 25 K CA 1.048 57.328 56.287 -0.011 0.000 0.965 25 K CB -0.151 32.340 32.500 -0.014 0.000 0.746 25 K HN 0.480 nan 8.250 nan 0.000 0.457 26 A N 1.009 123.823 122.820 -0.011 0.000 2.067 26 A HA 0.243 4.559 4.320 -0.007 0.000 0.217 26 A C 0.791 178.370 177.584 -0.009 0.000 1.156 26 A CA 1.082 53.113 52.037 -0.010 0.000 0.683 26 A CB 0.032 19.025 19.000 -0.011 0.000 0.808 26 A HN 0.275 nan 8.150 nan 0.000 0.455 27 A N -1.575 121.241 122.820 -0.008 0.000 2.564 27 A HA 0.644 4.960 4.320 -0.007 0.000 0.291 27 A C -0.600 176.981 177.584 -0.005 0.000 1.102 27 A CA -0.802 51.231 52.037 -0.007 0.000 0.660 27 A CB 0.376 19.371 19.000 -0.008 0.000 1.283 27 A HN 0.136 nan 8.150 nan 0.000 0.430 28 R N 0.528 121.025 120.500 -0.005 0.000 2.878 28 R HA 0.362 4.698 4.340 -0.007 0.000 0.239 28 R C -0.442 175.857 176.300 -0.003 0.000 1.515 28 R CA 0.264 56.362 56.100 -0.003 0.000 1.210 28 R CB -0.534 29.764 30.300 -0.003 0.000 1.209 28 R HN 0.738 nan 8.270 nan 0.000 0.610 29 V N -1.577 118.336 119.914 -0.002 0.000 2.925 29 V HA 0.504 4.620 4.120 -0.007 0.000 0.311 29 V C -0.072 176.025 176.094 0.004 0.000 1.104 29 V CA -0.907 61.393 62.300 0.000 0.000 0.954 29 V CB 2.320 34.142 31.823 -0.001 0.000 1.022 29 V HN 0.207 nan 8.190 nan 0.000 0.427 30 T N 5.141 119.699 114.554 0.007 0.000 2.771 30 T HA 0.530 4.876 4.350 -0.007 0.000 0.291 30 T C -0.333 174.377 174.700 0.016 0.000 0.954 30 T CA -0.027 62.080 62.100 0.011 0.000 1.045 30 T CB 1.004 69.879 68.868 0.012 0.000 0.917 30 T HN 0.884 nan 8.240 nan 0.000 0.484 31 L N 6.206 127.441 121.223 0.019 0.000 2.325 31 L HA 0.388 4.724 4.340 -0.007 0.000 0.284 31 L C 0.550 177.443 176.870 0.038 0.000 1.089 31 L CA -0.057 54.799 54.840 0.027 0.000 0.836 31 L CB 0.396 42.470 42.059 0.024 0.000 1.184 31 L HN 0.523 nan 8.230 nan 0.000 0.444 32 V N 3.681 123.621 119.914 0.043 0.000 2.993 32 V HA 0.826 4.942 4.120 -0.007 0.000 0.377 32 V C 0.690 176.820 176.094 0.060 0.000 1.318 32 V CA 0.216 62.543 62.300 0.044 0.000 1.312 32 V CB -1.066 30.777 31.823 0.034 0.000 1.342 32 V HN 1.234 nan 8.190 nan 0.000 0.544 33 G N 0.880 109.733 108.800 0.088 0.000 2.685 33 G HA2 -0.080 3.876 3.960 -0.007 0.000 0.387 33 G HA3 -0.080 3.876 3.960 -0.007 0.000 0.387 33 G C -0.874 174.148 174.900 0.203 0.000 1.324 33 G CA -0.061 45.121 45.100 0.136 0.000 0.878 33 G HN 2.067 nan 8.290 nan 0.000 0.527 34 Y N -0.954 119.378 120.300 0.053 0.000 2.553 34 Y HA 0.854 5.400 4.550 -0.007 0.000 0.347 34 Y C -0.588 175.348 175.900 0.060 0.000 1.019 34 Y CA -1.008 57.129 58.100 0.062 0.000 1.032 34 Y CB 2.292 40.807 38.460 0.092 0.000 1.284 34 Y HN 0.846 nan 8.280 nan 0.000 0.466 35 E N 2.293 122.429 120.200 -0.107 0.000 2.210 35 E HA 0.425 4.771 4.350 -0.007 0.000 0.266 35 E C -1.842 174.701 176.600 -0.095 0.000 0.883 35 E CA -0.812 55.481 56.400 -0.178 0.000 0.761 35 E CB 1.450 31.121 29.700 -0.049 0.000 1.156 35 E HN 0.640 nan 8.360 nan 0.000 0.412 36 K N 4.288 124.595 120.400 -0.156 0.000 2.185 36 K HA 0.438 4.754 4.320 -0.007 0.000 0.269 36 K C 0.348 176.937 176.600 -0.017 0.000 0.987 36 K CA -0.294 55.979 56.287 -0.024 0.000 0.865 36 K CB 1.287 33.766 32.500 -0.035 0.000 1.090 36 K HN 0.639 nan 8.250 nan 0.000 0.450 37 I N -1.541 119.038 120.570 0.015 0.000 4.102 37 I HA 0.395 4.561 4.170 -0.007 0.000 0.325 37 I C 0.340 176.464 176.117 0.011 0.000 1.471 37 I CA -0.472 60.832 61.300 0.006 0.000 1.133 37 I CB 0.720 38.725 38.000 0.009 0.000 1.184 37 I HN 0.716 nan 8.210 nan 0.000 0.451 38 G N 0.841 109.652 108.800 0.019 0.000 2.746 38 G HA2 -0.140 3.816 3.960 -0.007 0.000 0.685 38 G HA3 -0.140 3.816 3.960 -0.007 0.000 0.685 38 G C 0.188 175.101 174.900 0.023 0.000 1.350 38 G CA -0.410 44.700 45.100 0.017 0.000 0.837 38 G HN 0.641 nan 8.290 nan 0.000 0.564 39 S N -1.416 114.296 115.700 0.020 0.000 3.561 39 S HA 0.085 4.551 4.470 -0.007 0.000 0.318 39 S C 2.697 177.316 174.600 0.031 0.000 1.181 39 S CA 2.242 60.455 58.200 0.021 0.000 0.916 39 S CB -1.353 61.858 63.200 0.018 0.000 0.966 39 S HN 2.941 nan 8.310 nan 0.000 0.550 40 G N 0.254 109.078 108.800 0.040 0.000 2.160 40 G HA2 -0.324 3.632 3.960 -0.007 0.000 0.251 40 G HA3 -0.324 3.632 3.960 -0.007 0.000 0.251 40 G C -0.185 174.758 174.900 0.072 0.000 1.008 40 G CA 0.514 45.648 45.100 0.057 0.000 0.724 40 G HN 0.717 nan 8.290 nan 0.000 0.514 41 R N -0.243 120.299 120.500 0.069 0.000 2.255 41 R HA 0.573 4.909 4.340 -0.007 0.000 0.326 41 R C 0.110 176.476 176.300 0.110 0.000 0.986 41 R CA -0.215 55.930 56.100 0.075 0.000 0.847 41 R CB 1.888 32.218 30.300 0.050 0.000 1.111 41 R HN 0.503 nan 8.270 nan 0.000 0.452 42 V N -0.671 119.330 119.914 0.146 0.000 2.789 42 V HA 0.660 4.776 4.120 -0.007 0.000 0.311 42 V C -0.381 175.834 176.094 0.201 0.000 1.073 42 V CA -0.728 61.715 62.300 0.239 0.000 0.921 42 V CB 2.257 34.300 31.823 0.367 0.000 1.009 42 V HN 0.609 nan 8.190 nan 0.000 0.426 43 T N 2.971 117.668 114.554 0.238 0.000 2.879 43 T HA 0.630 4.976 4.350 -0.007 0.000 0.290 43 T C -0.466 174.360 174.700 0.210 0.000 0.993 43 T CA -0.391 61.808 62.100 0.165 0.000 0.975 43 T CB 1.693 70.622 68.868 0.101 0.000 0.981 43 T HN 0.706 nan 8.240 nan 0.000 0.439 44 V N 4.701 124.701 119.914 0.144 0.000 2.539 44 V HA 0.596 4.712 4.120 -0.007 0.000 0.292 44 V C -0.195 175.949 176.094 0.084 0.000 1.045 44 V CA -0.659 61.717 62.300 0.127 0.000 0.945 44 V CB 1.321 33.179 31.823 0.059 0.000 0.993 44 V HN 0.755 nan 8.190 nan 0.000 0.464 45 I N 4.516 125.134 120.570 0.080 0.000 2.582 45 I HA 0.719 4.885 4.170 -0.007 0.000 0.292 45 I C -0.516 175.627 176.117 0.042 0.000 1.066 45 I CA -0.755 60.578 61.300 0.055 0.000 1.053 45 I CB 2.215 40.246 38.000 0.053 0.000 1.241 45 I HN 0.539 nan 8.210 nan 0.000 0.421 46 V N 2.467 122.397 119.914 0.027 0.000 3.130 46 V HA 0.776 4.892 4.120 -0.007 0.000 0.310 46 V C -1.121 174.980 176.094 0.011 0.000 1.158 46 V CA -0.778 61.533 62.300 0.019 0.000 1.029 46 V CB 2.405 34.235 31.823 0.012 0.000 1.057 46 V HN 0.668 nan 8.190 nan 0.000 0.436 47 R N 0.953 121.458 120.500 0.009 0.000 2.628 47 R HA 0.934 5.270 4.340 -0.007 0.000 0.288 47 R C -0.007 176.294 176.300 0.002 0.000 0.980 47 R CA 0.057 56.160 56.100 0.005 0.000 0.891 47 R CB 1.528 31.834 30.300 0.009 0.000 1.188 47 R HN 1.663 nan 8.270 nan 0.000 0.450 48 G N 0.890 109.688 108.800 -0.003 0.000 2.317 48 G HA2 0.109 4.065 3.960 -0.007 0.000 0.293 48 G HA3 0.109 4.065 3.960 -0.007 0.000 0.293 48 G C -1.559 173.337 174.900 -0.007 0.000 1.287 48 G CA -0.889 44.209 45.100 -0.004 0.000 0.850 48 G HN 0.353 nan 8.290 nan 0.000 0.515 49 D N -0.694 119.702 120.400 -0.008 0.000 2.478 49 D HA 0.183 4.819 4.640 -0.007 0.000 0.234 49 D C 1.659 177.951 176.300 -0.013 0.000 1.154 49 D CA 0.512 54.506 54.000 -0.010 0.000 0.874 49 D CB 1.798 42.593 40.800 -0.008 0.000 1.198 49 D HN 0.400 nan 8.370 nan 0.000 0.455 50 V N 2.412 122.316 119.914 -0.016 0.000 2.392 50 V HA -0.266 3.850 4.120 -0.007 0.000 0.249 50 V C 1.953 178.034 176.094 -0.021 0.000 1.059 50 V CA 2.742 65.029 62.300 -0.022 0.000 1.051 50 V CB -0.397 31.413 31.823 -0.023 0.000 0.658 50 V HN 0.724 nan 8.190 nan 0.000 0.455 51 S N -1.217 114.473 115.700 -0.016 0.000 2.428 51 S HA -0.095 4.371 4.470 -0.007 0.000 0.230 51 S C 1.771 176.363 174.600 -0.014 0.000 1.014 51 S CA 0.940 59.131 58.200 -0.015 0.000 0.957 51 S CB -0.343 62.850 63.200 -0.011 0.000 0.784 51 S HN 0.697 nan 8.310 nan 0.000 0.499 52 E N 1.506 121.699 120.200 -0.012 0.000 2.072 52 E HA 0.015 4.361 4.350 -0.007 0.000 0.190 52 E C 2.372 178.965 176.600 -0.013 0.000 0.982 52 E CA 0.916 57.309 56.400 -0.011 0.000 0.803 52 E CB -0.740 28.955 29.700 -0.008 0.000 0.755 52 E HN 0.434 nan 8.360 nan 0.000 0.453 53 V N 2.034 121.938 119.914 -0.015 0.000 2.332 53 V HA -0.253 3.863 4.120 -0.007 0.000 0.248 53 V C 2.576 178.657 176.094 -0.022 0.000 1.055 53 V CA 1.585 63.874 62.300 -0.019 0.000 1.038 53 V CB -0.439 31.370 31.823 -0.024 0.000 0.651 53 V HN 0.213 nan 8.190 nan 0.000 0.450 54 Q N -0.194 119.591 119.800 -0.024 0.000 2.030 54 Q HA -0.209 4.127 4.340 -0.007 0.000 0.204 54 Q C 2.488 178.477 176.000 -0.017 0.000 0.986 54 Q CA 2.219 58.008 55.803 -0.024 0.000 0.843 54 Q CB -0.704 28.020 28.738 -0.023 0.000 0.904 54 Q HN 0.631 nan 8.270 nan 0.000 0.420 55 A N 0.246 123.057 122.820 -0.014 0.000 1.917 55 A HA -0.216 4.100 4.320 -0.007 0.000 0.219 55 A C 2.462 180.039 177.584 -0.012 0.000 1.182 55 A CA 2.188 54.218 52.037 -0.012 0.000 0.633 55 A CB -0.686 18.308 19.000 -0.010 0.000 0.819 55 A HN 0.378 nan 8.150 nan 0.000 0.448 56 S N -0.784 114.909 115.700 -0.012 0.000 2.355 56 S HA -0.110 4.356 4.470 -0.007 0.000 0.222 56 S C 1.893 176.487 174.600 -0.011 0.000 1.031 56 S CA 1.420 59.614 58.200 -0.011 0.000 0.993 56 S CB -0.408 62.786 63.200 -0.010 0.000 0.859 56 S HN 0.354 nan 8.310 nan 0.000 0.453 57 V N 1.573 121.480 119.914 -0.011 0.000 2.453 57 V HA -0.140 3.976 4.120 -0.007 0.000 0.247 57 V C 2.488 178.577 176.094 -0.008 0.000 1.048 57 V CA 1.895 64.190 62.300 -0.009 0.000 1.049 57 V CB -1.252 30.564 31.823 -0.011 0.000 0.672 57 V HN 0.488 nan 8.190 nan 0.000 0.457 58 T N 0.653 115.201 114.554 -0.009 0.000 2.684 58 T HA -0.202 4.144 4.350 -0.007 0.000 0.267 58 T C 2.079 176.774 174.700 -0.009 0.000 1.036 58 T CA 1.820 63.915 62.100 -0.008 0.000 1.148 58 T CB -0.450 68.413 68.868 -0.008 0.000 0.863 58 T HN 0.569 nan 8.240 nan 0.000 0.436 59 A N 1.275 124.088 122.820 -0.011 0.000 1.933 59 A HA 0.116 4.432 4.320 -0.007 0.000 0.218 59 A C 2.613 180.188 177.584 -0.015 0.000 1.175 59 A CA 1.898 53.927 52.037 -0.012 0.000 0.628 59 A CB -1.357 17.635 19.000 -0.013 0.000 0.814 59 A HN 0.518 nan 8.150 nan 0.000 0.444 60 G N 0.130 108.921 108.800 -0.015 0.000 2.421 60 G HA2 -0.202 3.754 3.960 -0.007 0.000 0.216 60 G HA3 -0.202 3.754 3.960 -0.007 0.000 0.216 60 G C 1.537 176.427 174.900 -0.017 0.000 1.171 60 G CA 1.164 46.253 45.100 -0.019 0.000 0.775 60 G HN 0.475 nan 8.290 nan 0.000 0.543 61 I N 0.443 121.006 120.570 -0.010 0.000 2.179 61 I HA -0.147 4.019 4.170 -0.007 0.000 0.242 61 I C 2.777 178.888 176.117 -0.010 0.000 1.088 61 I CA 1.259 62.554 61.300 -0.007 0.000 1.357 61 I CB -0.332 37.668 38.000 -0.001 0.000 1.051 61 I HN 0.250 nan 8.210 nan 0.000 0.409 62 E N 0.887 121.081 120.200 -0.010 0.000 2.070 62 E HA -0.249 4.097 4.350 -0.007 0.000 0.197 62 E C 1.643 178.235 176.600 -0.014 0.000 1.004 62 E CA 1.508 57.902 56.400 -0.010 0.000 0.805 62 E CB -0.159 29.535 29.700 -0.010 0.000 0.744 62 E HN 0.451 nan 8.360 nan 0.000 0.451 63 N N 0.704 119.393 118.700 -0.018 0.000 2.515 63 N HA -0.072 4.664 4.740 -0.007 0.000 0.185 63 N C 1.649 177.143 175.510 -0.027 0.000 1.109 63 N CA 0.407 53.444 53.050 -0.022 0.000 0.903 63 N CB -0.056 38.416 38.487 -0.026 0.000 0.969 63 N HN 0.299 nan 8.380 nan 0.000 0.450 64 I N -1.014 119.541 120.570 -0.026 0.000 3.001 64 I HA 0.017 4.183 4.170 -0.007 0.000 0.268 64 I C 1.637 177.741 176.117 -0.021 0.000 1.267 64 I CA 0.678 61.961 61.300 -0.028 0.000 1.472 64 I CB -0.205 37.778 38.000 -0.027 0.000 1.089 64 I HN -0.164 nan 8.210 nan 0.000 0.468 65 R N 0.962 121.453 120.500 -0.016 0.000 2.120 65 R HA -0.055 4.281 4.340 -0.007 0.000 0.234 65 R C 2.275 178.566 176.300 -0.015 0.000 1.123 65 R CA 1.435 57.528 56.100 -0.013 0.000 0.975 65 R CB -0.433 29.861 30.300 -0.010 0.000 0.866 65 R HN 0.428 nan 8.270 nan 0.000 0.446 66 R N 0.298 120.787 120.500 -0.018 0.000 2.115 66 R HA -0.016 4.320 4.340 -0.007 0.000 0.230 66 R C 0.374 176.661 176.300 -0.021 0.000 1.111 66 R CA 0.584 56.673 56.100 -0.019 0.000 0.976 66 R CB 0.012 30.298 30.300 -0.023 0.000 0.870 66 R HN -0.017 nan 8.270 nan 0.000 0.445 67 V N 3.140 123.039 119.914 -0.025 0.000 2.508 67 V HA 0.014 4.130 4.120 -0.007 0.000 0.281 67 V C -0.055 176.028 176.094 -0.018 0.000 1.041 67 V CA -0.610 61.674 62.300 -0.027 0.000 1.016 67 V CB 0.930 32.731 31.823 -0.038 0.000 0.984 67 V HN 0.221 nan 8.190 nan 0.000 0.478 68 N N 4.299 122.990 118.700 -0.015 0.000 2.438 68 N HA 0.249 4.985 4.740 -0.007 0.000 0.267 68 N C 1.217 176.723 175.510 -0.006 0.000 1.222 68 N CA 1.081 54.127 53.050 -0.008 0.000 0.930 68 N CB 1.076 39.560 38.487 -0.006 0.000 1.083 68 N HN 1.117 nan 8.380 nan 0.000 0.476 69 G N 0.994 109.792 108.800 -0.003 0.000 2.157 69 G HA2 -0.207 3.749 3.960 -0.007 0.000 0.248 69 G HA3 -0.207 3.749 3.960 -0.007 0.000 0.248 69 G C 0.500 175.400 174.900 0.000 0.000 0.979 69 G CA -0.003 45.098 45.100 0.001 0.000 0.650 69 G HN 0.837 nan 8.290 nan 0.000 0.529 70 G N -0.351 108.445 108.800 -0.006 0.000 2.415 70 G HA2 0.572 4.528 3.960 -0.007 0.000 0.269 70 G HA3 0.572 4.528 3.960 -0.007 0.000 0.269 70 G C -0.333 174.564 174.900 -0.004 0.000 1.209 70 G CA -0.114 44.980 45.100 -0.009 0.000 0.835 70 G HN 0.414 nan 8.290 nan 0.000 0.534 71 E N 0.521 120.721 120.200 -0.000 0.000 2.290 71 E HA 0.291 4.637 4.350 -0.007 0.000 0.274 71 E C -1.091 175.512 176.600 0.005 0.000 0.889 71 E CA -0.747 55.655 56.400 0.003 0.000 0.760 71 E CB 2.893 32.598 29.700 0.008 0.000 1.206 71 E HN 0.251 nan 8.360 nan 0.000 0.419 72 V N 4.642 124.558 119.914 0.005 0.000 2.488 72 V HA 0.095 4.211 4.120 -0.007 0.000 0.277 72 V C 1.048 177.150 176.094 0.013 0.000 1.046 72 V CA 0.258 62.563 62.300 0.009 0.000 0.986 72 V CB 0.837 32.665 31.823 0.007 0.000 0.989 72 V HN 0.718 nan 8.190 nan 0.000 0.475 73 L N 3.552 124.787 121.223 0.019 0.000 2.221 73 L HA 0.209 4.545 4.340 -0.007 0.000 0.202 73 L C 0.965 177.846 176.870 0.018 0.000 1.074 73 L CA 0.708 55.559 54.840 0.018 0.000 0.795 73 L CB 0.259 42.332 42.059 0.022 0.000 0.960 73 L HN 0.817 nan 8.230 nan 0.000 0.458 74 S N -0.344 115.370 115.700 0.024 0.000 2.625 74 S HA 0.628 5.094 4.470 -0.007 0.000 0.271 74 S C -1.242 173.383 174.600 0.041 0.000 1.161 74 S CA -0.870 57.347 58.200 0.027 0.000 0.820 74 S CB 2.289 65.500 63.200 0.020 0.000 1.137 74 S HN 0.348 nan 8.310 nan 0.000 0.470 75 N N -0.705 118.030 118.700 0.059 0.000 2.745 75 N HA 0.697 5.433 4.740 -0.007 0.000 0.256 75 N C -1.501 174.103 175.510 0.157 0.000 1.268 75 N CA -0.653 52.446 53.050 0.081 0.000 0.887 75 N CB 1.326 39.844 38.487 0.052 0.000 1.575 75 N HN 0.936 nan 8.380 nan 0.000 0.496 76 H N -0.544 118.530 119.070 0.007 0.000 3.068 76 H HA 0.664 5.219 4.556 -0.002 0.000 0.342 76 H C -1.794 173.537 175.328 0.006 0.000 1.284 76 H CA -0.560 55.491 56.048 0.006 0.000 1.181 76 H CB 1.275 31.040 29.762 0.005 0.000 1.898 76 H HN 0.673 nan 8.280 nan 0.000 0.540 77 I N 4.323 124.510 120.570 -0.637 0.000 2.582 77 I HA 0.399 4.565 4.170 -0.007 0.000 0.292 77 I C -0.632 175.188 176.117 -0.496 0.000 1.066 77 I CA -0.734 60.327 61.300 -0.397 0.000 1.053 77 I CB 2.129 39.995 38.000 -0.222 0.000 1.241 77 I HN 0.372 nan 8.210 nan 0.000 0.421 78 I N 4.296 124.743 120.570 -0.205 0.000 2.418 78 I HA 0.374 4.540 4.170 -0.007 0.000 0.287 78 I C 0.887 176.970 176.117 -0.057 0.000 1.008 78 I CA -0.298 60.944 61.300 -0.097 0.000 1.104 78 I CB 2.102 40.102 38.000 0.001 0.000 1.264 78 I HN 0.738 nan 8.210 nan 0.000 0.438 79 A N 5.854 128.646 122.820 -0.046 0.000 1.930 79 A HA 0.115 4.431 4.320 -0.007 0.000 0.215 79 A C 1.390 178.964 177.584 -0.015 0.000 1.176 79 A CA 1.018 53.036 52.037 -0.031 0.000 0.632 79 A CB 0.045 19.028 19.000 -0.028 0.000 0.819 79 A HN 0.712 nan 8.150 nan 0.000 0.445 80 R N 0.454 120.951 120.500 -0.005 0.000 2.651 80 R HA 0.256 4.592 4.340 -0.007 0.000 0.282 80 R C -2.837 173.471 176.300 0.014 0.000 1.565 80 R CA -1.519 54.581 56.100 0.000 0.000 1.661 80 R CB 0.945 31.246 30.300 0.001 0.000 1.189 80 R HN 0.311 nan 8.270 nan 0.000 0.621 81 P HA -0.045 nan 4.420 nan 0.000 0.271 81 P C -0.641 176.684 177.300 0.041 0.000 1.216 81 P CA -0.019 63.101 63.100 0.034 0.000 0.771 81 P CB 0.640 32.352 31.700 0.020 0.000 0.864 82 H N 2.033 121.090 119.070 -0.022 0.000 2.815 82 H HA -0.032 4.521 4.556 -0.004 0.000 0.350 82 H C 1.238 176.537 175.328 -0.047 0.000 1.080 82 H CA 0.559 56.590 56.048 -0.027 0.000 1.433 82 H CB 0.912 30.656 29.762 -0.030 0.000 1.432 82 H HN 0.617 nan 8.280 nan 0.000 0.592 83 E N 3.708 123.762 120.200 -0.243 0.000 2.130 83 E HA -0.273 4.073 4.350 -0.007 0.000 0.196 83 E C 1.644 178.234 176.600 -0.016 0.000 0.998 83 E CA 1.563 57.914 56.400 -0.081 0.000 0.806 83 E CB -0.033 29.602 29.700 -0.109 0.000 0.738 83 E HN 0.810 nan 8.360 nan 0.000 0.459 84 N N -0.837 117.950 118.700 0.145 0.000 2.205 84 N HA -0.182 4.554 4.740 -0.007 0.000 0.186 84 N C 1.525 176.681 175.510 -0.590 0.000 1.015 84 N CA 0.641 53.558 53.050 -0.221 0.000 0.862 84 N CB 0.037 38.540 38.487 0.028 0.000 0.986 84 N HN 0.123 nan 8.380 nan 0.000 0.429 85 L N 1.365 122.445 121.223 -0.239 0.000 2.217 85 L HA -0.048 4.288 4.340 -0.007 0.000 0.211 85 L C 2.177 178.923 176.870 -0.207 0.000 1.107 85 L CA 1.092 55.812 54.840 -0.200 0.000 0.783 85 L CB -0.469 41.548 42.059 -0.068 0.000 0.919 85 L HN 0.138 nan 8.230 nan 0.000 0.442 86 E N -0.355 119.731 120.200 -0.190 0.000 2.097 86 E HA -0.255 4.091 4.350 -0.007 0.000 0.196 86 E C 2.015 178.607 176.600 -0.013 0.000 1.000 86 E CA 2.048 58.411 56.400 -0.062 0.000 0.804 86 E CB -0.379 29.342 29.700 0.034 0.000 0.740 86 E HN 0.782 nan 8.360 nan 0.000 0.454 87 Y N -2.466 117.850 120.300 0.026 0.000 2.458 87 Y HA 0.293 4.840 4.550 -0.006 0.000 0.254 87 Y C 1.936 177.845 175.900 0.015 0.000 1.120 87 Y CA -0.100 58.011 58.100 0.018 0.000 1.282 87 Y CB -0.150 38.320 38.460 0.017 0.000 1.109 87 Y HN -0.230 nan 8.280 nan 0.000 0.526 88 V N 0.938 120.802 119.914 -0.084 0.000 2.685 88 V HA 0.074 4.190 4.120 -0.007 0.000 0.244 88 V C 0.660 176.743 176.094 -0.018 0.000 1.054 88 V CA 0.455 62.743 62.300 -0.020 0.000 1.076 88 V CB -0.009 31.763 31.823 -0.084 0.000 0.725 88 V HN 0.208 nan 8.190 nan 0.000 0.467 89 L N 1.429 122.626 121.223 -0.043 0.000 2.334 89 L HA 0.421 4.757 4.340 -0.007 0.000 0.272 89 L C -2.146 174.719 176.870 -0.007 0.000 1.020 89 L CA -1.624 53.202 54.840 -0.023 0.000 0.812 89 L CB 1.530 43.571 42.059 -0.029 0.000 1.264 89 L HN 0.013 nan 8.230 nan 0.000 0.439 90 P HA 0.123 nan 4.420 nan 0.000 0.218 90 P C 0.361 177.665 177.300 0.007 0.000 1.793 90 P CA 0.162 63.262 63.100 0.000 0.000 0.941 90 P CB -0.427 31.263 31.700 -0.015 0.000 1.919 91 I N -3.234 117.342 120.570 0.010 0.000 3.941 91 I HA 0.273 4.439 4.170 -0.007 0.000 0.335 91 I C 0.137 176.265 176.117 0.019 0.000 1.402 91 I CA -0.479 60.830 61.300 0.015 0.000 1.112 91 I CB 0.119 38.126 38.000 0.011 0.000 1.043 91 I HN -0.102 nan 8.210 nan 0.000 0.395 92 L N 0.000 121.237 121.223 0.023 0.000 2.949 92 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 92 L CA 0.000 54.857 54.840 0.028 0.000 0.813 92 L CB 0.000 42.081 42.059 0.038 0.000 0.961 92 L HN 0.000 nan 8.230 nan 0.000 0.502