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 3a0j_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQKGRVKWFN AEKGYGFIER EGDTDVFVHY TAINAKGFRT LNEGDIVTFD DATA SEQUENCE VEPGRNGKGP QAVNVTVVEP ARR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.136 176.300 -0.273 0.000 0.000 1 M CA 0.000 55.196 55.300 -0.173 0.000 0.000 1 M CB 0.000 32.536 32.600 -0.107 0.000 0.000 2 Q N 2.473 121.957 119.800 -0.527 0.000 2.199 2 Q HA 0.734 5.075 4.340 0.002 0.000 0.232 2 Q C -0.720 174.900 176.000 -0.632 0.000 0.969 2 Q CA -0.829 54.579 55.803 -0.659 0.000 0.925 2 Q CB 2.004 30.083 28.738 -1.099 0.000 1.198 2 Q HN 0.714 nan 8.270 nan 0.000 0.494 3 K N -1.226 118.975 120.400 -0.331 0.000 2.395 3 K HA 0.886 5.208 4.320 0.002 0.000 0.247 3 K C -0.509 176.202 176.600 0.185 0.000 0.973 3 K CA -0.961 55.292 56.287 -0.057 0.000 0.828 3 K CB 2.054 34.549 32.500 -0.008 0.000 1.272 3 K HN 0.710 nan 8.250 nan 0.000 0.439 4 G N 0.328 109.331 108.800 0.338 0.000 2.554 4 G HA2 0.456 4.417 3.960 0.002 0.000 0.306 4 G HA3 0.456 4.417 3.960 0.002 0.000 0.306 4 G C -1.815 173.182 174.900 0.162 0.000 1.320 4 G CA -1.040 44.228 45.100 0.280 0.000 0.800 4 G HN 0.574 nan 8.290 nan 0.000 0.481 5 R N -0.011 120.551 120.500 0.103 0.000 2.561 5 R HA 0.587 4.928 4.340 0.002 0.000 0.297 5 R C -0.931 175.387 176.300 0.030 0.000 0.969 5 R CA -0.521 55.614 56.100 0.058 0.000 0.879 5 R CB 2.070 32.404 30.300 0.057 0.000 1.178 5 R HN 0.364 nan 8.270 nan 0.000 0.445 6 V N 5.944 125.856 119.914 -0.003 0.000 2.529 6 V HA -0.003 4.118 4.120 0.002 0.000 0.292 6 V C 1.070 177.192 176.094 0.046 0.000 1.028 6 V CA 0.513 62.801 62.300 -0.019 0.000 1.074 6 V CB 1.209 32.997 31.823 -0.058 0.000 0.958 6 V HN 0.875 nan 8.190 nan 0.000 0.481 7 K N 5.014 125.459 120.400 0.075 0.000 2.137 7 K HA 0.097 4.418 4.320 0.002 0.000 0.202 7 K C 0.172 176.983 176.600 0.351 0.000 1.052 7 K CA 0.937 57.343 56.287 0.199 0.000 0.961 7 K CB 0.333 32.989 32.500 0.261 0.000 0.741 7 K HN 0.831 nan 8.250 nan 0.000 0.452 8 W N -1.359 120.004 121.300 0.106 0.000 3.161 8 W HA 0.445 5.105 4.660 -0.000 0.000 0.314 8 W C -2.126 174.465 176.519 0.120 0.000 1.245 8 W CA -1.318 56.079 57.345 0.085 0.000 1.191 8 W CB 0.074 29.569 29.460 0.058 0.000 1.392 8 W HN -0.200 nan 8.180 nan 0.000 0.568 9 F N 3.406 123.418 119.950 0.103 0.000 2.653 9 F HA 0.289 4.816 4.527 -0.000 0.000 0.327 9 F C -0.442 175.336 175.800 -0.036 0.000 1.195 9 F CA -0.580 57.357 58.000 -0.106 0.000 0.993 9 F CB 1.218 40.117 39.000 -0.170 0.000 1.259 9 F HN 0.343 nan 8.300 nan 0.000 0.478 10 N N 4.786 123.149 118.700 -0.561 0.000 2.448 10 N HA 0.200 4.942 4.740 0.002 0.000 0.250 10 N C 0.808 176.035 175.510 -0.472 0.000 1.136 10 N CA 0.669 53.482 53.050 -0.394 0.000 0.953 10 N CB 1.441 39.621 38.487 -0.512 0.000 1.251 10 N HN 0.840 nan 8.380 nan 0.000 0.502 11 A N 3.326 126.075 122.820 -0.118 0.000 1.940 11 A HA -0.190 4.132 4.320 0.002 0.000 0.219 11 A C 1.949 179.489 177.584 -0.073 0.000 1.176 11 A CA 1.570 53.625 52.037 0.030 0.000 0.631 11 A CB -0.318 18.735 19.000 0.087 0.000 0.814 11 A HN 0.694 nan 8.150 nan 0.000 0.446 12 E N 0.130 120.275 120.200 -0.091 0.000 2.072 12 E HA -0.084 4.267 4.350 0.002 0.000 0.190 12 E C 1.796 178.345 176.600 -0.084 0.000 0.982 12 E CA 1.524 57.882 56.400 -0.071 0.000 0.803 12 E CB -0.127 29.547 29.700 -0.043 0.000 0.755 12 E HN 0.566 nan 8.360 nan 0.000 0.453 13 K N -1.161 119.174 120.400 -0.108 0.000 2.393 13 K HA 0.163 4.484 4.320 0.002 0.000 0.193 13 K C 0.612 177.209 176.600 -0.005 0.000 1.026 13 K CA 0.502 56.785 56.287 -0.006 0.000 1.064 13 K CB 0.517 33.090 32.500 0.123 0.000 0.833 13 K HN 0.283 nan 8.250 nan 0.000 0.521 14 G N 2.006 110.666 108.800 -0.233 0.000 2.198 14 G HA2 -0.288 3.674 3.960 0.002 0.000 0.257 14 G HA3 -0.288 3.674 3.960 0.002 0.000 0.257 14 G C -0.365 174.389 174.900 -0.242 0.000 1.042 14 G CA 0.965 45.957 45.100 -0.180 0.000 0.791 14 G HN 0.474 nan 8.290 nan 0.000 0.502 15 Y N -3.093 116.687 120.300 -0.866 0.000 2.656 15 Y HA 0.766 5.320 4.550 0.006 0.000 0.334 15 Y C 0.308 175.466 175.900 -1.236 0.000 1.179 15 Y CA -0.754 56.796 58.100 -0.917 0.000 1.050 15 Y CB 0.832 39.004 38.460 -0.480 0.000 1.308 15 Y HN 0.916 nan 8.280 nan 0.000 0.456 16 G N 0.639 108.850 108.800 -0.982 0.000 2.731 16 G HA2 0.655 4.616 3.960 0.002 0.000 0.309 16 G HA3 0.655 4.616 3.960 0.002 0.000 0.309 16 G C -2.452 171.717 174.900 -1.219 0.000 1.273 16 G CA -1.076 43.428 45.100 -0.994 0.000 0.798 16 G HN 0.540 nan 8.290 nan 0.000 0.509 17 F N -0.572 118.938 119.950 -0.733 0.000 2.588 17 F HA 0.677 5.205 4.527 0.001 0.000 0.310 17 F C -0.057 175.553 175.800 -0.317 0.000 1.082 17 F CA -0.646 57.076 58.000 -0.463 0.000 0.929 17 F CB 2.470 41.209 39.000 -0.435 0.000 1.254 17 F HN 0.194 nan 8.300 nan 0.000 0.455 18 I N 1.501 122.021 120.570 -0.084 0.000 2.404 18 I HA 0.298 4.470 4.170 0.002 0.000 0.293 18 I C -0.389 175.737 176.117 0.016 0.000 0.992 18 I CA -0.637 60.596 61.300 -0.112 0.000 1.149 18 I CB 1.856 39.640 38.000 -0.360 0.000 1.315 18 I HN 0.593 nan 8.210 nan 0.000 0.446 19 E N 6.787 127.022 120.200 0.058 0.000 2.249 19 E HA 0.422 4.773 4.350 0.002 0.000 0.280 19 E C -0.880 175.791 176.600 0.119 0.000 1.016 19 E CA -0.634 55.822 56.400 0.092 0.000 0.830 19 E CB 1.033 30.786 29.700 0.088 0.000 1.081 19 E HN 0.479 nan 8.360 nan 0.000 0.395 20 R N 3.062 123.638 120.500 0.128 0.000 2.670 20 R HA 0.228 4.570 4.340 0.002 0.000 0.289 20 R C -0.715 175.643 176.300 0.096 0.000 0.965 20 R CA -0.808 55.377 56.100 0.141 0.000 0.899 20 R CB 1.637 32.041 30.300 0.174 0.000 1.173 20 R HN 0.595 nan 8.270 nan 0.000 0.456 21 E N 0.751 120.999 120.200 0.080 0.000 2.328 21 E HA 0.064 4.416 4.350 0.002 0.000 0.265 21 E C 0.651 177.281 176.600 0.050 0.000 1.057 21 E CA 0.563 56.996 56.400 0.056 0.000 0.916 21 E CB 0.521 30.248 29.700 0.045 0.000 0.993 21 E HN 0.900 nan 8.360 nan 0.000 0.446 22 G N 3.199 112.026 108.800 0.045 0.000 2.179 22 G HA2 -0.264 3.698 3.960 0.002 0.000 0.257 22 G HA3 -0.264 3.698 3.960 0.002 0.000 0.257 22 G C -0.073 174.853 174.900 0.044 0.000 1.010 22 G CA 0.624 45.747 45.100 0.039 0.000 0.736 22 G HN 0.613 nan 8.290 nan 0.000 0.513 23 D N -1.350 119.084 120.400 0.057 0.000 2.664 23 D HA 0.618 5.260 4.640 0.002 0.000 0.292 23 D C 0.838 177.183 176.300 0.075 0.000 1.214 23 D CA 0.482 54.521 54.000 0.065 0.000 0.932 23 D CB 0.703 41.548 40.800 0.076 0.000 1.420 23 D HN 0.354 nan 8.370 nan 0.000 0.471 24 T N -0.705 113.898 114.554 0.081 0.000 2.860 24 T HA 0.341 4.693 4.350 0.002 0.000 0.299 24 T C 0.172 174.937 174.700 0.109 0.000 1.045 24 T CA -0.621 61.529 62.100 0.084 0.000 1.071 24 T CB 0.487 69.404 68.868 0.083 0.000 0.985 24 T HN 0.133 nan 8.240 nan 0.000 0.537 25 D N 0.353 120.817 120.400 0.106 0.000 2.357 25 D HA 0.423 5.064 4.640 0.002 0.000 0.242 25 D C -0.345 176.075 176.300 0.199 0.000 1.153 25 D CA -0.263 53.824 54.000 0.144 0.000 0.918 25 D CB 1.006 41.885 40.800 0.132 0.000 1.181 25 D HN 0.422 nan 8.370 nan 0.000 0.435 26 V N 2.071 122.098 119.914 0.187 0.000 2.531 26 V HA 0.210 4.331 4.120 0.002 0.000 0.301 26 V C -0.235 175.903 176.094 0.073 0.000 1.034 26 V CA -1.023 61.358 62.300 0.137 0.000 0.865 26 V CB 1.547 33.364 31.823 -0.010 0.000 0.995 26 V HN 0.409 nan 8.190 nan 0.000 0.424 27 F N 5.306 125.201 119.950 -0.091 0.000 2.518 27 F HA 0.513 5.042 4.527 0.004 0.000 0.359 27 F C -0.005 175.575 175.800 -0.367 0.000 1.118 27 F CA 0.384 58.090 58.000 -0.490 0.000 1.287 27 F CB 1.016 39.835 39.000 -0.301 0.000 1.132 27 F HN 0.372 nan 8.300 nan 0.000 0.587 28 V N 6.890 126.138 119.914 -1.110 0.000 2.686 28 V HA 0.333 4.454 4.120 0.002 0.000 0.306 28 V C -1.379 174.277 176.094 -0.730 0.000 1.065 28 V CA -0.452 61.449 62.300 -0.666 0.000 0.894 28 V CB 1.396 32.972 31.823 -0.411 0.000 1.004 28 V HN 0.935 nan 8.190 nan 0.000 0.424 29 H N 4.885 123.655 119.070 -0.501 0.000 2.567 29 H HA 0.306 4.864 4.556 0.004 0.000 0.345 29 H C 0.482 175.800 175.328 -0.017 0.000 1.169 29 H CA 0.241 56.141 56.048 -0.247 0.000 1.227 29 H CB 1.947 31.637 29.762 -0.119 0.000 1.607 29 H HN 0.900 nan 8.280 nan 0.000 0.534 30 Y N 1.270 121.360 120.300 -0.351 0.000 2.315 30 Y HA -0.192 4.360 4.550 0.003 0.000 0.288 30 Y C 2.148 178.014 175.900 -0.057 0.000 1.154 30 Y CA 1.384 59.423 58.100 -0.101 0.000 1.229 30 Y CB -1.059 37.360 38.460 -0.069 0.000 0.980 30 Y HN 0.492 nan 8.280 nan 0.000 0.540 31 T N -2.195 111.906 114.554 -0.755 0.000 3.051 31 T HA 0.111 4.463 4.350 0.002 0.000 0.269 31 T C 1.812 176.442 174.700 -0.117 0.000 1.127 31 T CA 0.708 62.569 62.100 -0.399 0.000 1.107 31 T CB -0.554 68.147 68.868 -0.279 0.000 0.898 31 T HN 0.511 nan 8.240 nan 0.000 0.517 32 A N 0.866 123.643 122.820 -0.073 0.000 2.169 32 A HA 0.440 4.762 4.320 0.002 0.000 0.212 32 A C 1.050 178.618 177.584 -0.027 0.000 1.153 32 A CA -0.133 51.885 52.037 -0.031 0.000 0.756 32 A CB -0.338 18.644 19.000 -0.030 0.000 0.813 32 A HN 0.624 nan 8.150 nan 0.000 0.471 33 I N 1.755 122.305 120.570 -0.033 0.000 2.337 33 I HA 0.092 4.264 4.170 0.002 0.000 0.291 33 I C -0.740 175.385 176.117 0.014 0.000 1.046 33 I CA -0.505 60.779 61.300 -0.028 0.000 1.324 33 I CB 0.753 38.719 38.000 -0.057 0.000 1.409 33 I HN 0.074 nan 8.210 nan 0.000 0.494 34 N N 6.722 125.437 118.700 0.025 0.000 2.602 34 N HA 0.448 5.189 4.740 0.002 0.000 0.238 34 N C -0.608 174.926 175.510 0.040 0.000 1.084 34 N CA -0.085 52.982 53.050 0.029 0.000 0.952 34 N CB 1.190 39.694 38.487 0.027 0.000 1.244 34 N HN 0.644 nan 8.380 nan 0.000 0.512 35 A N 1.713 124.551 122.820 0.031 0.000 2.381 35 A HA 0.428 4.750 4.320 0.002 0.000 0.299 35 A C 0.783 178.312 177.584 -0.091 0.000 1.049 35 A CA -0.739 51.295 52.037 -0.005 0.000 0.715 35 A CB 1.014 20.105 19.000 0.151 0.000 1.222 35 A HN 0.305 nan 8.150 nan 0.000 0.428 36 K N 1.828 122.127 120.400 -0.168 0.000 2.034 36 K HA -0.127 4.194 4.320 0.002 0.000 0.214 36 K C 1.453 177.959 176.600 -0.157 0.000 1.051 36 K CA 2.415 58.610 56.287 -0.152 0.000 0.931 36 K CB -0.234 32.153 32.500 -0.188 0.000 0.715 36 K HN 0.751 nan 8.250 nan 0.000 0.446 37 G N -1.348 107.290 108.800 -0.269 0.000 2.945 37 G HA2 0.163 4.125 3.960 0.002 0.000 0.225 37 G HA3 0.163 4.125 3.960 0.002 0.000 0.225 37 G C -0.358 174.481 174.900 -0.101 0.000 1.046 37 G CA -0.497 44.492 45.100 -0.185 0.000 0.842 37 G HN 0.014 nan 8.290 nan 0.000 0.543 38 F N 1.587 121.514 119.950 -0.039 0.000 2.563 38 F HA 0.366 4.892 4.527 -0.001 0.000 0.363 38 F C 1.513 177.282 175.800 -0.052 0.000 1.123 38 F CA -0.612 57.352 58.000 -0.059 0.000 1.307 38 F CB 1.055 40.001 39.000 -0.091 0.000 1.115 38 F HN -0.072 nan 8.300 nan 0.000 0.592 39 R N -0.182 120.417 120.500 0.165 0.000 2.344 39 R HA 0.135 4.476 4.340 0.002 0.000 0.209 39 R C 0.397 176.690 176.300 -0.012 0.000 0.886 39 R CA 0.397 56.544 56.100 0.080 0.000 1.040 39 R CB -0.480 29.856 30.300 0.060 0.000 1.114 39 R HN 0.676 nan 8.270 nan 0.000 0.547 40 T N -1.897 112.584 114.554 -0.123 0.000 2.907 40 T HA 0.729 5.081 4.350 0.002 0.000 0.290 40 T C -0.065 174.212 174.700 -0.706 0.000 1.066 40 T CA -0.770 61.086 62.100 -0.407 0.000 1.012 40 T CB 1.816 70.591 68.868 -0.155 0.000 1.184 40 T HN -0.083 nan 8.240 nan 0.000 0.522 41 L N 1.141 121.655 121.223 -1.182 0.000 2.322 41 L HA 0.643 4.984 4.340 0.002 0.000 0.269 41 L C -0.203 176.407 176.870 -0.433 0.000 1.012 41 L CA -1.301 53.044 54.840 -0.825 0.000 0.815 41 L CB 1.623 43.156 42.059 -0.875 0.000 1.295 41 L HN 0.625 nan 8.230 nan 0.000 0.438 42 N N 0.385 118.913 118.700 -0.287 0.000 2.319 42 N HA 0.163 4.905 4.740 0.002 0.000 0.305 42 N C -0.896 174.586 175.510 -0.047 0.000 1.103 42 N CA -0.670 52.310 53.050 -0.116 0.000 0.815 42 N CB 2.077 40.485 38.487 -0.132 0.000 1.288 42 N HN 0.538 nan 8.380 nan 0.000 0.493 43 E N 0.375 120.597 120.200 0.035 0.000 2.694 43 E HA 0.090 4.442 4.350 0.002 0.000 0.250 43 E C 0.711 177.323 176.600 0.020 0.000 0.963 43 E CA 0.985 57.422 56.400 0.062 0.000 0.949 43 E CB -0.118 29.640 29.700 0.097 0.000 0.911 43 E HN 0.810 nan 8.360 nan 0.000 0.500 44 G N 4.101 112.913 108.800 0.020 0.000 2.213 44 G HA2 -0.226 3.736 3.960 0.002 0.000 0.236 44 G HA3 -0.226 3.736 3.960 0.002 0.000 0.236 44 G C -0.213 174.681 174.900 -0.010 0.000 0.991 44 G CA 0.009 45.116 45.100 0.011 0.000 0.629 44 G HN 0.670 nan 8.290 nan 0.000 0.517 45 D N 1.321 121.695 120.400 -0.043 0.000 2.493 45 D HA 0.298 4.939 4.640 0.002 0.000 0.240 45 D C 0.900 177.187 176.300 -0.021 0.000 1.142 45 D CA 0.280 54.242 54.000 -0.063 0.000 0.872 45 D CB 0.590 41.308 40.800 -0.136 0.000 1.173 45 D HN 0.147 nan 8.370 nan 0.000 0.467 46 I N 3.063 123.634 120.570 0.002 0.000 2.342 46 I HA 0.168 4.339 4.170 0.002 0.000 0.291 46 I C 0.446 176.591 176.117 0.047 0.000 1.010 46 I CA -0.726 60.594 61.300 0.033 0.000 1.308 46 I CB 0.766 38.788 38.000 0.037 0.000 1.400 46 I HN 0.050 nan 8.210 nan 0.000 0.488 47 V N 2.678 122.647 119.914 0.091 0.000 2.823 47 V HA 0.844 4.966 4.120 0.002 0.000 0.312 47 V C 0.023 176.250 176.094 0.223 0.000 1.072 47 V CA -0.693 61.686 62.300 0.132 0.000 0.937 47 V CB 1.577 33.461 31.823 0.102 0.000 1.013 47 V HN 0.820 nan 8.190 nan 0.000 0.430 48 T N 1.000 115.662 114.554 0.181 0.000 2.929 48 T HA 0.932 5.283 4.350 0.002 0.000 0.284 48 T C -0.655 174.203 174.700 0.265 0.000 1.014 48 T CA -0.446 61.730 62.100 0.126 0.000 1.051 48 T CB 1.564 70.442 68.868 0.016 0.000 1.028 48 T HN 1.748 nan 8.240 nan 0.000 0.485 49 F N -1.733 118.215 119.950 -0.002 0.000 2.842 49 F HA 0.668 5.196 4.527 0.003 0.000 0.319 49 F C -1.796 174.005 175.800 0.002 0.000 1.159 49 F CA -1.292 56.706 58.000 -0.003 0.000 0.902 49 F CB 0.730 39.724 39.000 -0.008 0.000 1.311 49 F HN 0.469 nan 8.300 nan 0.000 0.453 50 D N 0.867 121.371 120.400 0.172 0.000 2.374 50 D HA 0.591 5.232 4.640 0.002 0.000 0.239 50 D C -1.134 175.325 176.300 0.265 0.000 0.991 50 D CA -0.486 53.565 54.000 0.084 0.000 0.960 50 D CB 3.031 43.860 40.800 0.049 0.000 1.284 50 D HN 0.399 nan 8.370 nan 0.000 0.512 51 V N 0.924 120.945 119.914 0.178 0.000 2.398 51 V HA 0.202 4.323 4.120 0.002 0.000 0.286 51 V C 0.142 176.300 176.094 0.107 0.000 1.026 51 V CA -0.559 61.855 62.300 0.190 0.000 0.868 51 V CB 1.624 33.558 31.823 0.185 0.000 0.982 51 V HN 0.442 nan 8.190 nan 0.000 0.443 52 E N 6.622 126.878 120.200 0.093 0.000 2.151 52 E HA 0.442 4.794 4.350 0.002 0.000 0.275 52 E C -2.577 174.051 176.600 0.046 0.000 0.936 52 E CA -2.127 54.307 56.400 0.057 0.000 0.777 52 E CB 1.940 31.669 29.700 0.049 0.000 1.108 52 E HN 0.415 nan 8.360 nan 0.000 0.401 53 P HA 0.058 nan 4.420 nan 0.000 0.268 53 P C -0.223 177.083 177.300 0.010 0.000 1.208 53 P CA -0.136 62.977 63.100 0.022 0.000 0.777 53 P CB 0.612 32.321 31.700 0.014 0.000 0.875 54 G N 2.743 111.543 108.800 0.001 0.000 2.432 54 G HA2 0.250 4.211 3.960 0.002 0.000 0.239 54 G HA3 0.250 4.211 3.960 0.002 0.000 0.239 54 G C -0.199 174.687 174.900 -0.023 0.000 1.291 54 G CA -0.322 44.766 45.100 -0.020 0.000 0.863 54 G HN 0.312 nan 8.290 nan 0.000 0.560 55 R N 0.719 121.198 120.500 -0.034 0.000 2.854 55 R HA 0.330 4.671 4.340 0.002 0.000 0.271 55 R C 0.251 176.527 176.300 -0.041 0.000 0.994 55 R CA -1.201 54.880 56.100 -0.031 0.000 0.945 55 R CB 1.001 31.284 30.300 -0.027 0.000 1.194 55 R HN 0.657 nan 8.270 nan 0.000 0.476 56 N N 0.167 118.847 118.700 -0.034 0.000 2.708 56 N HA -0.238 4.503 4.740 0.002 0.000 0.249 56 N C 0.627 176.110 175.510 -0.044 0.000 1.097 56 N CA 1.838 54.867 53.050 -0.036 0.000 0.710 56 N CB -0.930 37.533 38.487 -0.039 0.000 1.032 56 N HN 1.014 nan 8.380 nan 0.000 0.551 57 G N -2.011 106.764 108.800 -0.042 0.000 2.241 57 G HA2 -0.331 3.631 3.960 0.002 0.000 0.244 57 G HA3 -0.331 3.631 3.960 0.002 0.000 0.244 57 G C 0.137 175.000 174.900 -0.062 0.000 0.998 57 G CA 0.634 45.706 45.100 -0.046 0.000 0.621 57 G HN 0.622 nan 8.290 nan 0.000 0.519 58 K N 0.876 121.229 120.400 -0.078 0.000 2.107 58 K HA 0.532 4.853 4.320 0.002 0.000 0.251 58 K C 1.173 177.714 176.600 -0.098 0.000 1.012 58 K CA -0.174 56.045 56.287 -0.114 0.000 0.920 58 K CB 0.785 33.197 32.500 -0.147 0.000 1.033 58 K HN 0.281 nan 8.250 nan 0.000 0.478 59 G N 1.537 110.260 108.800 -0.128 0.000 2.651 59 G HA2 0.208 4.170 3.960 0.002 0.000 0.260 59 G HA3 0.208 4.170 3.960 0.002 0.000 0.260 59 G C -2.223 172.648 174.900 -0.048 0.000 1.216 59 G CA -0.973 44.079 45.100 -0.080 0.000 0.913 59 G HN 0.360 nan 8.290 nan 0.000 0.535 60 P HA 0.157 nan 4.420 nan 0.000 0.272 60 P C -0.678 176.673 177.300 0.085 0.000 1.230 60 P CA 0.079 63.204 63.100 0.043 0.000 0.788 60 P CB 0.959 32.697 31.700 0.063 0.000 0.949 61 Q N 0.141 120.002 119.800 0.102 0.000 2.456 61 Q HA 0.722 5.063 4.340 0.002 0.000 0.284 61 Q C -1.367 174.688 176.000 0.093 0.000 1.061 61 Q CA -1.371 54.520 55.803 0.147 0.000 0.799 61 Q CB 1.579 30.442 28.738 0.210 0.000 1.445 61 Q HN 0.393 nan 8.270 nan 0.000 0.411 62 A N 1.226 124.052 122.820 0.010 0.000 2.450 62 A HA 0.539 4.860 4.320 0.002 0.000 0.255 62 A C 0.224 177.828 177.584 0.034 0.000 1.096 62 A CA -0.023 52.001 52.037 -0.022 0.000 0.778 62 A CB 0.126 18.906 19.000 -0.366 0.000 1.031 62 A HN 0.891 nan 8.150 nan 0.000 0.494 63 V N -0.006 119.983 119.914 0.125 0.000 3.141 63 V HA 0.660 4.781 4.120 0.002 0.000 0.312 63 V C 0.002 176.163 176.094 0.112 0.000 1.157 63 V CA -0.856 61.494 62.300 0.083 0.000 1.041 63 V CB 1.010 32.871 31.823 0.064 0.000 1.071 63 V HN 1.055 nan 8.190 nan 0.000 0.441 64 N N -0.584 118.158 118.700 0.069 0.000 2.725 64 N HA -0.127 4.614 4.740 0.002 0.000 0.251 64 N C -0.410 175.158 175.510 0.097 0.000 1.031 64 N CA 0.587 53.678 53.050 0.067 0.000 0.720 64 N CB -0.964 37.559 38.487 0.060 0.000 0.930 64 N HN 0.710 nan 8.380 nan 0.000 0.543 65 V N 0.833 120.791 119.914 0.073 0.000 2.427 65 V HA 0.247 4.369 4.120 0.002 0.000 0.268 65 V C 0.774 176.903 176.094 0.059 0.000 1.046 65 V CA 0.161 62.507 62.300 0.077 0.000 0.970 65 V CB 1.395 33.202 31.823 -0.026 0.000 1.001 65 V HN 0.186 nan 8.190 nan 0.000 0.476 66 T N 4.446 119.053 114.554 0.088 0.000 2.812 66 T HA 0.396 4.748 4.350 0.002 0.000 0.282 66 T C -0.198 174.552 174.700 0.082 0.000 0.990 66 T CA -0.430 61.716 62.100 0.077 0.000 0.960 66 T CB 1.697 70.604 68.868 0.064 0.000 0.948 66 T HN 0.298 nan 8.240 nan 0.000 0.438 67 V N 4.902 124.880 119.914 0.106 0.000 2.387 67 V HA 0.065 4.186 4.120 0.002 0.000 0.260 67 V C 1.567 177.726 176.094 0.108 0.000 1.054 67 V CA 0.040 62.396 62.300 0.093 0.000 0.967 67 V CB 0.356 32.247 31.823 0.113 0.000 1.036 67 V HN 0.899 nan 8.190 nan 0.000 0.481 68 V N 1.685 121.642 119.914 0.071 0.000 2.992 68 V HA 0.307 4.428 4.120 0.002 0.000 0.250 68 V C 0.648 176.775 176.094 0.053 0.000 1.090 68 V CA 0.634 62.969 62.300 0.059 0.000 1.101 68 V CB -0.204 31.645 31.823 0.043 0.000 0.743 68 V HN 0.824 nan 8.190 nan 0.000 0.468 69 E N 1.578 121.806 120.200 0.047 0.000 2.460 69 E HA 0.413 4.765 4.350 0.002 0.000 0.249 69 E C -2.899 173.716 176.600 0.024 0.000 0.962 69 E CA -2.059 54.363 56.400 0.037 0.000 0.787 69 E CB 1.947 31.664 29.700 0.028 0.000 1.341 69 E HN 0.295 nan 8.360 nan 0.000 0.407 70 P HA -0.077 nan 4.420 nan 0.000 0.267 70 P C -0.483 176.804 177.300 -0.021 0.000 1.201 70 P CA 0.013 63.109 63.100 -0.007 0.000 0.775 70 P CB 0.522 32.249 31.700 0.046 0.000 0.854 71 A N 3.301 126.089 122.820 -0.053 0.000 2.546 71 A HA 0.065 4.387 4.320 0.002 0.000 0.243 71 A C 0.724 178.300 177.584 -0.012 0.000 1.063 71 A CA -0.238 51.781 52.037 -0.030 0.000 0.757 71 A CB -0.295 18.681 19.000 -0.039 0.000 0.991 71 A HN 0.636 nan 8.150 nan 0.000 0.503 72 R N 2.301 122.800 120.500 -0.000 0.000 2.494 72 R HA 0.170 4.512 4.340 0.002 0.000 0.291 72 R C -0.036 176.266 176.300 0.004 0.000 0.953 72 R CA 0.754 56.858 56.100 0.006 0.000 1.098 72 R CB -0.005 30.300 30.300 0.008 0.000 0.911 72 R HN 0.903 nan 8.270 nan 0.000 0.407 73 R N 0.000 120.504 120.500 0.006 0.000 2.786 73 R HA 0.000 4.341 4.340 0.002 0.000 0.208 73 R CA 0.000 56.103 56.100 0.006 0.000 0.921 73 R CB 0.000 30.302 30.300 0.004 0.000 0.687 73 R HN 0.000 nan 8.270 nan 0.000 0.535