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 3knj_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKTV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 -0.000 0.000 0.988 3 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 4 I N 2.596 123.166 120.570 -0.000 0.000 2.537 4 I HA 0.318 4.488 4.170 0.000 0.000 0.276 4 I C -0.338 175.779 176.117 -0.001 0.000 1.063 4 I CA -0.736 60.564 61.300 -0.001 0.000 1.144 4 I CB 1.115 39.114 38.000 -0.001 0.000 1.252 4 I HN 0.026 nan 8.210 nan 0.000 0.480 5 R N 7.455 127.955 120.500 -0.001 0.000 2.459 5 R HA 0.761 5.101 4.340 0.000 0.000 0.281 5 R C -1.032 175.268 176.300 -0.001 0.000 1.050 5 R CA -0.317 55.783 56.100 0.000 0.000 1.055 5 R CB 1.212 31.512 30.300 0.000 0.000 1.045 5 R HN 0.735 nan 8.270 nan 0.000 0.495 6 I N 1.565 122.134 120.570 -0.000 0.000 2.500 6 I HA 0.387 4.557 4.170 0.000 0.000 0.286 6 I C -0.840 175.277 176.117 -0.001 0.000 1.063 6 I CA -1.157 60.142 61.300 -0.002 0.000 1.062 6 I CB 1.987 39.985 38.000 -0.003 0.000 1.223 6 I HN 0.371 nan 8.210 nan 0.000 0.435 7 K N 6.877 127.276 120.400 -0.002 0.000 2.201 7 K HA 0.657 4.977 4.320 0.000 0.000 0.278 7 K C -0.896 175.702 176.600 -0.004 0.000 1.027 7 K CA -0.555 55.732 56.287 -0.001 0.000 0.909 7 K CB 2.482 34.981 32.500 -0.001 0.000 1.062 7 K HN 0.632 nan 8.250 nan 0.000 0.465 8 L N 2.709 123.932 121.223 -0.001 0.000 2.323 8 L HA 0.527 4.867 4.340 0.000 0.000 0.265 8 L C 0.546 177.415 176.870 -0.001 0.000 1.012 8 L CA -0.709 54.127 54.840 -0.007 0.000 0.820 8 L CB 2.030 44.086 42.059 -0.006 0.000 1.334 8 L HN 0.633 nan 8.230 nan 0.000 0.427 9 R N 0.209 120.697 120.500 -0.019 0.000 2.994 9 R HA 0.786 5.126 4.340 0.000 0.000 0.106 9 R C -0.416 175.858 176.300 -0.044 0.000 0.654 9 R CA -0.414 55.678 56.100 -0.014 0.000 0.423 9 R CB 0.637 30.908 30.300 -0.048 0.000 0.572 9 R HN 0.786 nan 8.270 nan 0.000 0.333 10 G N -0.064 108.658 108.800 -0.130 0.000 2.352 10 G HA2 -0.116 3.844 3.960 0.000 0.000 0.324 10 G HA3 -0.116 3.844 3.960 0.000 0.000 0.324 10 G C -0.564 174.260 174.900 -0.128 0.000 1.249 10 G CA -0.395 44.588 45.100 -0.195 0.000 1.053 10 G HN 0.432 nan 8.290 nan 0.000 0.492 11 F N 0.119 120.106 119.950 0.061 0.000 2.817 11 F HA 0.327 4.854 4.527 0.000 0.000 0.333 11 F C 0.659 176.484 175.800 0.042 0.000 1.085 11 F CA 0.146 58.230 58.000 0.141 0.000 1.170 11 F CB 1.216 40.276 39.000 0.100 0.000 1.066 11 F HN 0.413 nan 8.300 nan 0.000 0.564 12 D N 0.213 120.628 120.400 0.025 0.000 2.308 12 D HA 0.081 4.721 4.640 0.000 0.000 0.242 12 D C 0.388 176.453 176.300 -0.392 0.000 1.059 12 D CA -0.394 53.523 54.000 -0.138 0.000 0.830 12 D CB 0.694 41.437 40.800 -0.095 0.000 1.161 12 D HN 0.199 nan 8.370 nan 0.000 0.494 13 H N 2.344 121.158 119.070 -0.428 0.000 2.770 13 H HA 0.320 4.876 4.556 0.000 0.000 0.315 13 H C -0.220 175.033 175.328 -0.124 0.000 1.127 13 H CA -0.045 55.799 56.048 -0.339 0.000 1.155 13 H CB 0.219 29.925 29.762 -0.092 0.000 1.397 13 H HN 0.348 nan 8.280 nan 0.000 0.538 14 K N -0.321 119.896 120.400 -0.304 0.000 2.665 14 K HA 0.002 4.322 4.320 0.000 0.000 0.197 14 K C 2.006 178.529 176.600 -0.128 0.000 1.463 14 K CA 0.820 56.979 56.287 -0.214 0.000 1.107 14 K CB 0.549 32.895 32.500 -0.257 0.000 1.584 14 K HN 0.264 nan 8.250 nan 0.000 0.558 15 T N 0.033 114.509 114.554 -0.131 0.000 2.985 15 T HA 0.036 4.386 4.350 0.000 0.000 0.266 15 T C 1.332 175.987 174.700 -0.074 0.000 1.076 15 T CA 0.462 62.511 62.100 -0.085 0.000 1.135 15 T CB 0.110 68.935 68.868 -0.072 0.000 0.890 15 T HN 0.024 nan 8.240 nan 0.000 0.480 16 L N 0.512 121.678 121.223 -0.094 0.000 2.783 16 L HA 0.333 4.673 4.340 0.000 0.000 0.236 16 L C 0.287 177.137 176.870 -0.033 0.000 1.225 16 L CA 0.608 55.411 54.840 -0.061 0.000 1.026 16 L CB -0.063 41.950 42.059 -0.077 0.000 1.314 16 L HN 0.186 nan 8.230 nan 0.000 0.489 17 D N -0.779 119.598 120.400 -0.038 0.000 3.081 17 D HA 0.161 4.801 4.640 0.000 0.000 0.243 17 D C 1.787 178.077 176.300 -0.016 0.000 1.388 17 D CA 0.942 54.933 54.000 -0.016 0.000 1.245 17 D CB 0.559 41.351 40.800 -0.015 0.000 1.319 17 D HN 0.120 nan 8.370 nan 0.000 0.377 18 A N 0.247 123.051 122.820 -0.027 0.000 2.206 18 A HA 0.083 4.403 4.320 0.000 0.000 0.211 18 A C 1.875 179.447 177.584 -0.020 0.000 1.158 18 A CA 1.751 53.775 52.037 -0.021 0.000 0.761 18 A CB -0.423 18.561 19.000 -0.026 0.000 0.801 18 A HN 0.292 nan 8.150 nan 0.000 0.473 19 S N -1.484 114.203 115.700 -0.023 0.000 2.492 19 S HA 0.398 4.868 4.470 0.000 0.000 0.218 19 S C 1.499 176.090 174.600 -0.015 0.000 1.016 19 S CA 0.656 58.844 58.200 -0.020 0.000 0.916 19 S CB -0.002 63.182 63.200 -0.026 0.000 0.791 19 S HN 0.738 nan 8.310 nan 0.000 0.513 20 A N 0.666 123.479 122.820 -0.012 0.000 2.387 20 A HA 0.411 4.731 4.320 0.000 0.000 0.234 20 A C 1.736 179.318 177.584 -0.002 0.000 1.253 20 A CA 0.084 52.117 52.037 -0.006 0.000 0.894 20 A CB -0.214 18.785 19.000 -0.003 0.000 0.963 20 A HN 0.556 nan 8.150 nan 0.000 0.508 21 Q N -0.456 119.341 119.800 -0.004 0.000 2.352 21 Q HA 0.077 4.417 4.340 0.000 0.000 0.212 21 Q C 1.800 177.799 176.000 -0.003 0.000 0.888 21 Q CA 0.296 56.099 55.803 -0.001 0.000 0.934 21 Q CB 0.128 28.865 28.738 -0.001 0.000 1.093 21 Q HN 0.389 nan 8.270 nan 0.000 0.523 22 K N 1.229 121.626 120.400 -0.005 0.000 2.044 22 K HA 0.006 4.326 4.320 0.000 0.000 0.204 22 K C 1.063 177.660 176.600 -0.004 0.000 1.045 22 K CA 0.715 56.999 56.287 -0.005 0.000 0.951 22 K CB -0.098 32.397 32.500 -0.008 0.000 0.738 22 K HN 0.300 nan 8.250 nan 0.000 0.443 23 I N 2.670 123.238 120.570 -0.005 0.000 3.426 23 I HA -0.074 4.096 4.170 0.000 0.000 0.295 23 I C 0.486 176.602 176.117 -0.002 0.000 1.215 23 I CA 0.079 61.376 61.300 -0.004 0.000 1.383 23 I CB -0.048 37.950 38.000 -0.005 0.000 1.110 23 I HN -0.106 nan 8.210 nan 0.000 0.540 24 V N -0.291 119.622 119.914 -0.002 0.000 3.188 24 V HA 0.021 4.141 4.120 0.000 0.000 0.258 24 V C 1.456 177.550 176.094 -0.001 0.000 1.702 24 V CA 0.067 62.366 62.300 -0.000 0.000 1.020 24 V CB 0.443 32.267 31.823 0.001 0.000 0.884 24 V HN 0.358 nan 8.190 nan 0.000 0.399 25 E N 1.073 121.272 120.200 -0.001 0.000 2.489 25 E HA 0.407 4.757 4.350 0.000 0.000 0.204 25 E C 1.195 177.794 176.600 -0.002 0.000 1.006 25 E CA 0.666 57.066 56.400 -0.001 0.000 0.936 25 E CB 0.920 30.619 29.700 -0.002 0.000 1.002 25 E HN 0.460 nan 8.360 nan 0.000 0.488 26 A N 0.453 123.272 122.820 -0.002 0.000 2.827 26 A HA 0.663 4.983 4.320 0.000 0.000 0.300 26 A C 0.850 178.433 177.584 -0.003 0.000 1.237 26 A CA 0.360 52.395 52.037 -0.003 0.000 0.964 26 A CB 0.160 19.157 19.000 -0.004 0.000 1.143 26 A HN 0.171 nan 8.150 nan 0.000 0.554 27 A N -0.926 121.893 122.820 -0.002 0.000 2.249 27 A HA 0.213 4.533 4.320 0.000 0.000 0.157 27 A C 1.403 178.986 177.584 -0.001 0.000 1.879 27 A CA -0.018 52.017 52.037 -0.002 0.000 1.424 27 A CB -0.058 18.940 19.000 -0.002 0.000 1.616 27 A HN 0.245 nan 8.150 nan 0.000 0.377 28 R N 0.066 120.566 120.500 -0.001 0.000 2.339 28 R HA 0.090 4.430 4.340 0.000 0.000 0.199 28 R C 1.602 177.901 176.300 -0.001 0.000 1.018 28 R CA 0.882 56.982 56.100 -0.000 0.000 1.036 28 R CB -0.112 30.188 30.300 -0.000 0.000 0.899 28 R HN 0.454 nan 8.270 nan 0.000 0.473 29 R N -0.297 120.203 120.500 -0.001 0.000 2.437 29 R HA 0.043 4.383 4.340 0.000 0.000 0.257 29 R C 0.861 177.160 176.300 -0.001 0.000 0.927 29 R CA 0.483 56.582 56.100 -0.001 0.000 1.078 29 R CB 0.536 30.835 30.300 -0.001 0.000 1.161 29 R HN 0.122 nan 8.270 nan 0.000 0.529 30 S N -2.398 113.301 115.700 -0.001 0.000 3.313 30 S HA 0.361 4.831 4.470 0.000 0.000 0.247 30 S C 0.719 175.318 174.600 -0.001 0.000 1.058 30 S CA 0.084 58.283 58.200 -0.001 0.000 0.794 30 S CB 0.702 63.901 63.200 -0.001 0.000 0.842 30 S HN 0.181 nan 8.310 nan 0.000 0.526 31 G N 0.556 109.355 108.800 -0.001 0.000 2.498 31 G HA2 0.684 4.644 3.960 0.000 0.000 0.312 31 G HA3 0.684 4.644 3.960 0.000 0.000 0.312 31 G C 0.579 175.479 174.900 -0.000 0.000 1.230 31 G CA -0.266 44.833 45.100 -0.001 0.000 0.968 31 G HN 0.739 nan 8.290 nan 0.000 0.481 32 A N 0.795 123.615 122.820 -0.000 0.000 2.810 32 A HA -0.199 4.121 4.320 0.000 0.000 0.463 32 A C 0.707 178.291 177.584 0.000 0.000 0.923 32 A CA 2.202 54.239 52.037 0.000 0.000 1.655 32 A CB -1.102 17.898 19.000 0.000 0.000 0.827 32 A HN 0.892 nan 8.150 nan 0.000 0.539 33 Q N -1.891 117.909 119.800 0.000 0.000 2.275 33 Q HA 0.564 4.904 4.340 0.000 0.000 0.266 33 Q C -1.299 174.701 176.000 0.001 0.000 1.002 33 Q CA -0.498 55.306 55.803 0.001 0.000 0.761 33 Q CB 2.383 31.122 28.738 0.001 0.000 1.255 33 Q HN 0.494 nan 8.270 nan 0.000 0.446 34 V N 2.165 122.080 119.914 0.001 0.000 2.455 34 V HA 0.160 4.280 4.120 0.000 0.000 0.273 34 V C 0.361 176.457 176.094 0.002 0.000 1.045 34 V CA -0.519 61.782 62.300 0.001 0.000 0.976 34 V CB 0.922 32.745 31.823 0.001 0.000 0.993 34 V HN 0.885 nan 8.190 nan 0.000 0.475 35 S N 4.516 120.218 115.700 0.002 0.000 2.507 35 S HA 0.231 4.701 4.470 0.000 0.000 0.299 35 S C 0.947 175.549 174.600 0.004 0.000 1.214 35 S CA -0.170 58.032 58.200 0.003 0.000 1.137 35 S CB -0.103 63.099 63.200 0.003 0.000 1.009 35 S HN 1.330 nan 8.310 nan 0.000 0.512 36 G N 4.196 112.999 108.800 0.005 0.000 3.377 36 G HA2 0.124 4.084 3.960 0.000 0.000 0.230 36 G HA3 0.124 4.084 3.960 0.000 0.000 0.230 36 G C -2.733 172.171 174.900 0.008 0.000 1.240 36 G CA -0.862 44.241 45.100 0.006 0.000 0.860 36 G HN 0.633 nan 8.290 nan 0.000 0.585 37 P HA 0.337 nan 4.420 nan 0.000 0.281 37 P C -0.084 177.226 177.300 0.016 0.000 1.286 37 P CA -0.082 63.025 63.100 0.012 0.000 0.772 37 P CB 0.618 32.325 31.700 0.012 0.000 0.862 38 I N 1.681 122.261 120.570 0.017 0.000 2.569 38 I HA 0.775 4.945 4.170 0.000 0.000 0.296 38 I C -2.874 173.259 176.117 0.026 0.000 1.028 38 I CA -3.329 57.983 61.300 0.020 0.000 1.082 38 I CB 2.931 40.940 38.000 0.015 0.000 1.264 38 I HN 0.051 nan 8.210 nan 0.000 0.429 39 P HA 0.403 nan 4.420 nan 0.000 0.304 39 P C -0.704 176.617 177.300 0.036 0.000 1.366 39 P CA -0.621 62.507 63.100 0.046 0.000 0.859 39 P CB 1.398 33.138 31.700 0.066 0.000 0.961 40 L N 2.406 123.649 121.223 0.033 0.000 2.418 40 L HA 0.600 4.940 4.340 0.000 0.000 0.265 40 L C -1.928 174.951 176.870 0.015 0.000 1.143 40 L CA -2.422 52.430 54.840 0.020 0.000 0.809 40 L CB -0.662 41.406 42.059 0.015 0.000 1.124 40 L HN 0.201 nan 8.230 nan 0.000 0.456 41 P HA -0.117 nan 4.420 nan 0.000 0.248 41 P C -0.176 177.105 177.300 -0.031 0.000 1.127 41 P CA 0.435 63.525 63.100 -0.015 0.000 0.801 41 P CB -0.282 31.408 31.700 -0.018 0.000 0.732 42 T N 5.825 120.345 114.554 -0.056 0.000 2.831 42 T HA 0.038 4.388 4.350 0.000 0.000 0.291 42 T C 0.905 175.531 174.700 -0.124 0.000 0.981 42 T CA -0.055 61.963 62.100 -0.137 0.000 1.174 42 T CB 0.059 68.769 68.868 -0.264 0.000 0.929 42 T HN 0.233 nan 8.240 nan 0.000 0.532 43 R N 2.608 123.049 120.500 -0.099 0.000 2.404 43 R HA 0.473 4.813 4.340 0.000 0.000 0.291 43 R C -0.555 175.694 176.300 -0.085 0.000 1.025 43 R CA -0.576 55.481 56.100 -0.071 0.000 0.991 43 R CB 1.226 31.506 30.300 -0.032 0.000 1.053 43 R HN 0.346 nan 8.270 nan 0.000 0.479 44 V N 3.770 123.628 119.914 -0.094 0.000 2.483 44 V HA 0.313 4.433 4.120 0.000 0.000 0.295 44 V C 0.379 176.381 176.094 -0.153 0.000 1.035 44 V CA -0.693 61.535 62.300 -0.121 0.000 0.896 44 V CB 1.767 33.512 31.823 -0.131 0.000 0.986 44 V HN 0.476 nan 8.190 nan 0.000 0.447 45 R N 4.714 125.090 120.500 -0.206 0.000 2.505 45 R HA 0.422 4.762 4.340 0.000 0.000 0.284 45 R C 0.020 175.842 176.300 -0.797 0.000 1.324 45 R CA -0.299 55.600 56.100 -0.334 0.000 1.432 45 R CB 0.311 30.511 30.300 -0.167 0.000 1.107 45 R HN 0.684 nan 8.270 nan 0.000 0.587 46 R N 1.515 121.574 120.500 -0.735 0.000 2.580 46 R HA 0.476 4.816 4.340 0.000 0.000 0.267 46 R C -0.574 175.017 176.300 -1.181 0.000 1.125 46 R CA -0.086 55.479 56.100 -0.892 0.000 1.188 46 R CB 0.623 30.672 30.300 -0.420 0.000 1.155 46 R HN 0.202 nan 8.270 nan 0.000 0.586 47 F N -2.565 117.382 119.950 -0.005 0.000 2.922 47 F HA 0.175 4.702 4.527 0.000 0.000 0.341 47 F C -0.952 174.878 175.800 0.050 0.000 1.140 47 F CA -1.135 56.885 58.000 0.033 0.000 1.203 47 F CB -0.294 38.752 39.000 0.076 0.000 1.491 47 F HN 0.214 nan 8.300 nan 0.000 0.670 48 T N 2.490 117.176 114.554 0.220 0.000 2.909 48 T HA 0.710 5.060 4.350 0.000 0.000 0.286 48 T C -0.759 174.024 174.700 0.139 0.000 1.002 48 T CA -0.682 61.538 62.100 0.201 0.000 1.074 48 T CB 2.122 71.136 68.868 0.243 0.000 0.984 48 T HN 0.699 nan 8.240 nan 0.000 0.495 49 V N 4.791 124.741 119.914 0.061 0.000 2.711 49 V HA 0.371 4.491 4.120 0.000 0.000 0.304 49 V C -0.766 175.329 176.094 0.000 0.000 1.097 49 V CA -1.223 61.106 62.300 0.047 0.000 0.906 49 V CB 1.504 33.383 31.823 0.093 0.000 1.015 49 V HN 0.821 nan 8.190 nan 0.000 0.427 50 I N 4.331 124.908 120.570 0.013 0.000 2.815 50 I HA 0.210 4.380 4.170 0.000 0.000 0.291 50 I C 1.378 177.507 176.117 0.021 0.000 1.209 50 I CA 0.332 61.636 61.300 0.007 0.000 1.431 50 I CB -0.322 37.691 38.000 0.021 0.000 1.351 50 I HN 0.744 nan 8.210 nan 0.000 0.585 51 R N 4.367 124.875 120.500 0.013 0.000 2.089 51 R HA 0.020 4.360 4.340 0.000 0.000 0.222 51 R C 1.388 177.726 176.300 0.063 0.000 1.151 51 R CA 1.060 57.176 56.100 0.027 0.000 0.908 51 R CB -0.875 29.424 30.300 -0.002 0.000 0.813 51 R HN 0.896 nan 8.270 nan 0.000 0.440 52 G N 1.614 110.466 108.800 0.087 0.000 2.765 52 G HA2 -0.081 3.879 3.960 0.000 0.000 0.230 52 G HA3 -0.081 3.879 3.960 0.000 0.000 0.230 52 G C -1.430 173.561 174.900 0.152 0.000 1.238 52 G CA -0.719 44.471 45.100 0.149 0.000 0.854 52 G HN 0.252 nan 8.290 nan 0.000 0.579 53 P HA -0.042 nan 4.420 nan 0.000 0.216 53 P C 1.497 178.931 177.300 0.224 0.000 1.156 53 P CA 0.623 63.817 63.100 0.156 0.000 0.855 53 P CB 0.180 31.957 31.700 0.128 0.000 0.786 54 F N 2.260 122.241 119.950 0.052 0.000 2.044 54 F HA 0.143 4.670 4.527 0.000 0.000 0.287 54 F C 0.764 176.540 175.800 -0.041 0.000 1.155 54 F CA 0.966 58.968 58.000 0.004 0.000 1.152 54 F CB -0.204 38.792 39.000 -0.006 0.000 1.013 54 F HN -0.118 nan 8.300 nan 0.000 0.478 55 K N -0.166 120.109 120.400 -0.209 0.000 2.575 55 K HA 0.186 4.506 4.320 0.000 0.000 0.271 55 K C -1.845 174.411 176.600 -0.573 0.000 1.013 55 K CA -0.582 55.472 56.287 -0.388 0.000 0.939 55 K CB 0.246 32.383 32.500 -0.604 0.000 1.328 55 K HN 0.337 nan 8.250 nan 0.000 0.450 56 H N 3.215 122.253 119.070 -0.053 0.000 3.080 56 H HA 0.110 4.666 4.556 0.000 0.000 0.211 56 H C 0.098 175.405 175.328 -0.035 0.000 1.359 56 H CA -0.655 55.374 56.048 -0.031 0.000 1.322 56 H CB 0.890 30.649 29.762 -0.005 0.000 2.164 56 H HN 0.545 nan 8.280 nan 0.000 0.526 57 K N 0.389 120.795 120.400 0.010 0.000 2.248 57 K HA -0.179 4.141 4.320 0.000 0.000 0.208 57 K C 0.576 177.181 176.600 0.008 0.000 1.044 57 K CA 1.435 57.720 56.287 -0.002 0.000 0.933 57 K CB 0.190 32.675 32.500 -0.025 0.000 0.723 57 K HN 0.601 nan 8.250 nan 0.000 0.475 58 D N -0.368 120.046 120.400 0.022 0.000 2.475 58 D HA 0.029 4.669 4.640 0.000 0.000 0.286 58 D C -0.099 176.196 176.300 -0.007 0.000 1.205 58 D CA 0.179 54.181 54.000 0.004 0.000 1.092 58 D CB 0.096 40.900 40.800 0.006 0.000 1.147 58 D HN 0.029 nan 8.370 nan 0.000 0.575 59 S N 0.045 115.729 115.700 -0.028 0.000 3.604 59 S HA -0.249 4.221 4.470 0.000 0.000 0.181 59 S C 0.243 174.806 174.600 -0.061 0.000 0.504 59 S CA 0.609 58.779 58.200 -0.051 0.000 1.393 59 S CB -1.106 62.066 63.200 -0.047 0.000 1.223 59 S HN 0.312 nan 8.310 nan 0.000 0.320 60 R N 1.455 121.900 120.500 -0.092 0.000 2.601 60 R HA 0.801 5.141 4.340 0.000 0.000 0.220 60 R C 0.131 176.321 176.300 -0.183 0.000 1.329 60 R CA -0.966 55.068 56.100 -0.111 0.000 1.043 60 R CB 0.590 30.823 30.300 -0.111 0.000 1.807 60 R HN 0.642 nan 8.270 nan 0.000 0.537 61 E N 0.677 120.737 120.200 -0.234 0.000 2.343 61 E HA 0.149 4.499 4.350 0.000 0.000 0.286 61 E C -1.754 174.538 176.600 -0.513 0.000 0.915 61 E CA -0.467 55.724 56.400 -0.349 0.000 0.784 61 E CB 1.403 30.961 29.700 -0.238 0.000 1.251 61 E HN 0.763 nan 8.360 nan 0.000 0.407 62 H N 2.186 120.916 119.070 -0.568 0.000 2.821 62 H HA 0.701 5.257 4.556 0.000 0.000 0.373 62 H C -0.981 173.945 175.328 -0.671 0.000 1.165 62 H CA -0.887 54.750 56.048 -0.685 0.000 1.154 62 H CB 1.435 31.058 29.762 -0.231 0.000 1.765 62 H HN 0.252 nan 8.280 nan 0.000 0.549 63 F N -0.502 119.621 119.950 0.289 0.000 2.953 63 F HA 0.550 5.077 4.527 0.000 0.000 0.360 63 F C -0.107 175.801 175.800 0.179 0.000 1.249 63 F CA -1.035 57.086 58.000 0.201 0.000 1.063 63 F CB 1.317 40.422 39.000 0.173 0.000 1.500 63 F HN 0.810 nan 8.300 nan 0.000 0.517 64 E N -0.193 120.266 120.200 0.432 0.000 2.343 64 E HA 0.625 4.975 4.350 0.000 0.000 0.257 64 E C -2.165 174.525 176.600 0.150 0.000 1.079 64 E CA -1.056 55.429 56.400 0.142 0.000 0.891 64 E CB 2.213 31.881 29.700 -0.052 0.000 1.732 64 E HN 0.467 nan 8.360 nan 0.000 0.465 65 L N 1.118 122.318 121.223 -0.038 0.000 2.529 65 L HA 0.406 4.746 4.340 0.000 0.000 0.260 65 L C -1.159 175.660 176.870 -0.084 0.000 0.997 65 L CA -0.327 54.469 54.840 -0.073 0.000 0.885 65 L CB 1.207 43.259 42.059 -0.011 0.000 1.185 65 L HN 0.579 nan 8.230 nan 0.000 0.442 66 R N 2.358 122.817 120.500 -0.068 0.000 3.710 66 R HA 0.167 4.507 4.340 0.000 0.000 0.201 66 R C 0.253 176.553 176.300 0.001 0.000 1.641 66 R CA -0.119 55.934 56.100 -0.077 0.000 1.390 66 R CB -0.139 30.110 30.300 -0.086 0.000 1.341 66 R HN 0.673 nan 8.270 nan 0.000 0.728 67 T N 1.221 115.853 114.554 0.129 0.000 2.784 67 T HA 0.016 4.366 4.350 0.000 0.000 0.291 67 T C 0.330 175.089 174.700 0.099 0.000 0.942 67 T CA -0.261 62.051 62.100 0.355 0.000 1.161 67 T CB 0.189 69.268 68.868 0.351 0.000 0.885 67 T HN 0.448 nan 8.240 nan 0.000 0.534 68 H N 3.893 123.067 119.070 0.173 0.000 2.344 68 H HA 0.643 5.199 4.556 0.000 0.000 0.333 68 H C 0.685 176.041 175.328 0.047 0.000 1.607 68 H CA -0.415 55.691 56.048 0.096 0.000 1.455 68 H CB 0.510 30.335 29.762 0.104 0.000 1.716 68 H HN 0.598 nan 8.280 nan 0.000 0.646 69 N N -0.460 118.351 118.700 0.184 0.000 3.171 69 N HA 0.299 5.039 4.740 0.000 0.000 0.239 69 N C -1.466 174.093 175.510 0.082 0.000 1.275 69 N CA -0.677 52.426 53.050 0.090 0.000 0.920 69 N CB 2.728 41.245 38.487 0.049 0.000 1.554 69 N HN 0.519 nan 8.380 nan 0.000 0.504 70 R N 0.729 121.259 120.500 0.050 0.000 2.664 70 R HA 0.604 4.944 4.340 0.000 0.000 0.266 70 R C -2.029 174.285 176.300 0.023 0.000 1.046 70 R CA -0.593 55.531 56.100 0.040 0.000 0.885 70 R CB 1.333 31.658 30.300 0.041 0.000 1.254 70 R HN 0.413 nan 8.270 nan 0.000 0.465 71 L N 2.255 123.490 121.223 0.019 0.000 2.371 71 L HA 0.763 5.103 4.340 0.000 0.000 0.262 71 L C -1.631 175.245 176.870 0.010 0.000 1.006 71 L CA -0.757 54.090 54.840 0.012 0.000 0.818 71 L CB 2.553 44.618 42.059 0.011 0.000 1.354 71 L HN 0.433 nan 8.230 nan 0.000 0.415 72 V N 3.367 123.285 119.914 0.006 0.000 2.697 72 V HA 0.382 4.502 4.120 0.000 0.000 0.296 72 V C -1.454 174.642 176.094 0.003 0.000 1.140 72 V CA -0.915 61.388 62.300 0.005 0.000 0.921 72 V CB 1.956 33.781 31.823 0.004 0.000 1.036 72 V HN 0.703 nan 8.190 nan 0.000 0.438 73 D N 4.728 125.129 120.400 0.003 0.000 2.193 73 D HA 0.626 5.266 4.640 0.000 0.000 0.249 73 D C -0.157 176.144 176.300 0.001 0.000 1.034 73 D CA -0.092 53.909 54.000 0.002 0.000 0.902 73 D CB 2.570 43.371 40.800 0.002 0.000 1.182 73 D HN 0.624 nan 8.370 nan 0.000 0.436 74 I N -0.690 119.881 120.570 0.001 0.000 2.439 74 I HA 0.377 4.547 4.170 0.000 0.000 0.283 74 I C 0.593 176.710 176.117 0.000 0.000 1.023 74 I CA -0.914 60.386 61.300 0.000 0.000 1.100 74 I CB 1.286 39.286 38.000 -0.000 0.000 1.238 74 I HN 0.271 nan 8.210 nan 0.000 0.445 75 I N 1.886 122.456 120.570 0.000 0.000 3.731 75 I HA 0.451 4.621 4.170 0.000 0.000 0.316 75 I C -0.384 175.733 176.117 0.000 0.000 1.395 75 I CA 0.348 61.648 61.300 0.000 0.000 1.294 75 I CB -0.590 37.410 38.000 0.001 0.000 1.238 75 I HN 0.685 nan 8.210 nan 0.000 0.437 76 N N 2.467 121.166 118.700 -0.000 0.000 3.261 76 N HA 0.311 5.051 4.740 0.000 0.000 0.227 76 N C -3.136 172.373 175.510 -0.001 0.000 1.338 76 N CA -0.815 52.234 53.050 -0.000 0.000 0.833 76 N CB 1.659 40.146 38.487 -0.000 0.000 1.606 76 N HN -0.054 nan 8.380 nan 0.000 0.649 77 P HA 0.296 nan 4.420 nan 0.000 0.280 77 P C -0.759 176.540 177.300 -0.001 0.000 1.386 77 P CA -0.170 62.929 63.100 -0.001 0.000 0.899 77 P CB 0.175 31.874 31.700 -0.001 0.000 1.098 78 N N 2.453 121.152 118.700 -0.001 0.000 3.038 78 N HA 0.334 5.074 4.740 0.000 0.000 0.307 78 N C 0.547 176.056 175.510 -0.001 0.000 1.441 78 N CA -0.759 52.290 53.050 -0.001 0.000 0.772 78 N CB 1.276 39.763 38.487 -0.001 0.000 1.651 78 N HN -0.095 nan 8.380 nan 0.000 0.593 79 R N -0.054 120.445 120.500 -0.001 0.000 2.153 79 R HA 0.077 4.417 4.340 0.000 0.000 0.218 79 R C 1.660 177.959 176.300 -0.002 0.000 1.072 79 R CA 0.505 56.604 56.100 -0.002 0.000 0.990 79 R CB -0.267 30.032 30.300 -0.001 0.000 0.889 79 R HN 0.586 nan 8.270 nan 0.000 0.452 80 K N 0.666 121.065 120.400 -0.001 0.000 1.984 80 K HA -0.096 4.224 4.320 0.000 0.000 0.209 80 K C 2.027 178.626 176.600 -0.002 0.000 1.046 80 K CA 2.051 58.337 56.287 -0.002 0.000 0.934 80 K CB -0.237 32.262 32.500 -0.001 0.000 0.717 80 K HN 0.269 nan 8.250 nan 0.000 0.438 81 T N 0.975 115.528 114.554 -0.002 0.000 2.595 81 T HA -0.150 4.200 4.350 0.000 0.000 0.264 81 T C 1.814 176.512 174.700 -0.002 0.000 1.058 81 T CA 1.138 63.236 62.100 -0.002 0.000 1.166 81 T CB -0.548 68.319 68.868 -0.002 0.000 0.863 81 T HN 0.094 nan 8.240 nan 0.000 0.415 82 I N 2.318 122.887 120.570 -0.002 0.000 3.344 82 I HA -0.025 4.145 4.170 0.000 0.000 0.311 82 I C 1.933 178.048 176.117 -0.003 0.000 1.283 82 I CA 0.997 62.296 61.300 -0.003 0.000 1.297 82 I CB -1.673 36.325 38.000 -0.002 0.000 1.021 82 I HN 0.576 nan 8.210 nan 0.000 0.574 83 E N 0.606 120.805 120.200 -0.003 0.000 2.192 83 E HA -0.070 4.280 4.350 0.000 0.000 0.196 83 E C 1.230 177.828 176.600 -0.004 0.000 0.922 83 E CA 0.081 56.479 56.400 -0.003 0.000 0.924 83 E CB 0.262 29.960 29.700 -0.003 0.000 0.911 83 E HN 0.261 nan 8.360 nan 0.000 0.478 84 Q N 0.504 120.302 119.800 -0.004 0.000 2.452 84 Q HA 0.081 4.421 4.340 0.000 0.000 0.214 84 Q C 0.911 176.908 176.000 -0.005 0.000 0.966 84 Q CA 0.443 56.244 55.803 -0.004 0.000 0.964 84 Q CB 0.094 28.830 28.738 -0.004 0.000 0.992 84 Q HN 0.331 nan 8.270 nan 0.000 0.517 85 L N -2.382 118.838 121.223 -0.005 0.000 3.405 85 L HA 0.222 4.562 4.340 0.000 0.000 0.176 85 L C 1.332 178.198 176.870 -0.006 0.000 1.340 85 L CA -0.369 54.468 54.840 -0.005 0.000 0.975 85 L CB -0.559 41.497 42.059 -0.005 0.000 1.509 85 L HN 0.078 nan 8.230 nan 0.000 0.646 86 M N 1.117 120.714 119.600 -0.005 0.000 2.514 86 M HA -0.129 4.351 4.480 0.000 0.000 0.259 86 M C 1.401 177.698 176.300 -0.006 0.000 1.073 86 M CA 1.813 57.109 55.300 -0.005 0.000 1.049 86 M CB -0.847 31.750 32.600 -0.005 0.000 1.392 86 M HN 0.717 nan 8.290 nan 0.000 0.466 87 T N -3.841 110.710 114.554 -0.005 0.000 2.847 87 T HA 0.305 4.655 4.350 0.000 0.000 0.237 87 T C 0.507 175.203 174.700 -0.006 0.000 1.049 87 T CA -0.642 61.455 62.100 -0.005 0.000 1.107 87 T CB -0.496 68.369 68.868 -0.005 0.000 2.638 87 T HN -0.045 nan 8.240 nan 0.000 0.487 88 L N 2.456 123.675 121.223 -0.006 0.000 4.458 88 L HA -0.086 4.254 4.340 0.000 0.000 0.497 88 L C -1.188 175.677 176.870 -0.008 0.000 1.004 88 L CA 0.457 55.293 54.840 -0.007 0.000 0.631 88 L CB -2.040 40.015 42.059 -0.006 0.000 1.545 88 L HN 0.487 nan 8.230 nan 0.000 0.725 89 D N 2.611 123.005 120.400 -0.009 0.000 2.316 89 D HA 0.392 5.032 4.640 0.000 0.000 0.245 89 D C 0.483 176.777 176.300 -0.011 0.000 1.171 89 D CA 0.028 54.022 54.000 -0.010 0.000 0.856 89 D CB 0.994 41.788 40.800 -0.011 0.000 1.090 89 D HN 0.241 nan 8.370 nan 0.000 0.476 90 L N 4.160 125.375 121.223 -0.013 0.000 3.193 90 L HA 0.207 4.547 4.340 0.000 0.000 0.305 90 L C -2.031 174.828 176.870 -0.018 0.000 1.299 90 L CA -0.853 53.978 54.840 -0.014 0.000 0.904 90 L CB 0.836 42.888 42.059 -0.013 0.000 1.331 90 L HN 0.180 nan 8.230 nan 0.000 0.588 91 P HA 0.107 nan 4.420 nan 0.000 0.225 91 P C 1.282 178.566 177.300 -0.027 0.000 1.830 91 P CA 0.014 63.098 63.100 -0.026 0.000 1.051 91 P CB 0.678 32.361 31.700 -0.029 0.000 1.929 92 T N 1.628 116.168 114.554 -0.024 0.000 2.719 92 T HA -0.271 4.079 4.350 0.000 0.000 0.254 92 T C 1.262 175.950 174.700 -0.019 0.000 1.106 92 T CA 2.550 64.638 62.100 -0.021 0.000 1.146 92 T CB -0.811 68.044 68.868 -0.022 0.000 0.839 92 T HN 0.423 nan 8.240 nan 0.000 0.473 93 G N -0.126 108.658 108.800 -0.026 0.000 4.818 93 G HA2 0.471 4.431 3.960 0.000 0.000 0.253 93 G HA3 0.471 4.431 3.960 0.000 0.000 0.253 93 G C -0.106 174.759 174.900 -0.058 0.000 0.986 93 G CA 0.206 45.290 45.100 -0.027 0.000 0.785 93 G HN 0.619 nan 8.290 nan 0.000 0.325 94 V N 0.289 120.167 119.914 -0.060 0.000 3.336 94 V HA 0.612 4.732 4.120 0.000 0.000 0.304 94 V C 0.052 176.099 176.094 -0.078 0.000 1.073 94 V CA -0.553 61.700 62.300 -0.079 0.000 1.074 94 V CB 1.813 33.601 31.823 -0.058 0.000 1.161 94 V HN 0.254 nan 8.190 nan 0.000 0.460 95 E N 2.076 122.225 120.200 -0.085 0.000 2.191 95 E HA 0.510 4.860 4.350 0.000 0.000 0.263 95 E C -0.943 175.629 176.600 -0.047 0.000 0.881 95 E CA -0.579 55.778 56.400 -0.071 0.000 0.757 95 E CB 1.129 30.773 29.700 -0.095 0.000 1.147 95 E HN 0.586 nan 8.360 nan 0.000 0.414 96 I N 0.473 121.022 120.570 -0.035 0.000 2.982 96 I HA 0.755 4.925 4.170 0.000 0.000 0.312 96 I C -0.541 175.564 176.117 -0.020 0.000 1.041 96 I CA -0.652 60.633 61.300 -0.024 0.000 1.053 96 I CB 1.621 39.609 38.000 -0.020 0.000 1.248 96 I HN 0.520 nan 8.210 nan 0.000 0.471 97 E N 1.902 122.093 120.200 -0.015 0.000 2.416 97 E HA 0.549 4.899 4.350 0.000 0.000 0.280 97 E C -1.785 174.810 176.600 -0.008 0.000 1.055 97 E CA -0.438 55.956 56.400 -0.011 0.000 0.825 97 E CB 2.728 32.422 29.700 -0.011 0.000 1.312 97 E HN 0.563 nan 8.360 nan 0.000 0.452 98 I N 1.421 121.988 120.570 -0.007 0.000 2.499 98 I HA 0.312 4.482 4.170 0.000 0.000 0.288 98 I C -0.557 175.558 176.117 -0.004 0.000 1.048 98 I CA -0.469 60.828 61.300 -0.005 0.000 1.062 98 I CB 1.325 39.322 38.000 -0.005 0.000 1.238 98 I HN 0.149 nan 8.210 nan 0.000 0.426 99 K N 3.339 123.738 120.400 -0.003 0.000 2.400 99 K HA 0.850 5.170 4.320 0.000 0.000 0.246 99 K C -0.877 175.722 176.600 -0.001 0.000 0.995 99 K CA -0.752 55.534 56.287 -0.002 0.000 0.840 99 K CB 2.392 34.891 32.500 -0.001 0.000 1.293 99 K HN 0.641 nan 8.250 nan 0.000 0.445 100 T N -2.464 112.089 114.554 -0.001 0.000 2.921 100 T HA 0.847 5.197 4.350 0.000 0.000 0.297 100 T C -0.122 174.577 174.700 -0.001 0.000 1.013 100 T CA -0.772 61.327 62.100 -0.001 0.000 0.990 100 T CB 1.082 69.949 68.868 -0.001 0.000 1.023 100 T HN 0.636 nan 8.240 nan 0.000 0.447 101 V N 0.000 119.914 119.914 -0.000 0.000 2.409 101 V HA 0.000 4.120 4.120 0.000 0.000 0.244 101 V CA 0.000 nan 62.300 nan 0.000 1.235 101 V CB 0.000 nan 31.823 nan 0.000 1.184 101 V HN 0.000 nan 8.190 nan 0.000 0.556