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 1vt2_1_W DATA FIRST_RESID 6 DATA SEQUENCE GGSTRNGRDS EAKRLGVKRF GGESVLAGSI IVRQRGTKFH AGANVGCGRD DATA SEQUENCE HTLFAKADGK VKFEVKGPKN RKFISIEAE 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.899 174.900 -0.001 0.000 0.946 6 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 7 G N -1.696 107.103 108.800 -0.001 0.000 2.140 7 G HA2 0.360 4.320 3.960 -0.000 0.000 0.211 7 G HA3 0.360 4.320 3.960 -0.000 0.000 0.211 7 G C 0.198 175.097 174.900 -0.001 0.000 1.013 7 G CA 1.394 46.493 45.100 -0.001 0.000 0.705 7 G HN 2.316 nan 8.290 nan 0.000 0.508 8 S N -1.840 113.860 115.700 -0.001 0.000 2.608 8 S HA 0.839 5.309 4.470 -0.000 0.000 0.285 8 S C -0.496 174.103 174.600 -0.002 0.000 1.108 8 S CA 1.148 59.347 58.200 -0.002 0.000 0.858 8 S CB 1.468 64.667 63.200 -0.002 0.000 1.077 8 S HN 2.200 nan 8.310 nan 0.000 0.450 9 T N 2.131 116.684 114.554 -0.002 0.000 2.633 9 T HA 0.251 4.601 4.350 -0.000 0.000 0.175 9 T C -1.908 172.791 174.700 -0.002 0.000 2.546 9 T CA 0.312 62.411 62.100 -0.002 0.000 0.999 9 T CB -0.763 68.104 68.868 -0.002 0.000 2.532 9 T HN 1.633 nan 8.240 nan 0.000 0.276 10 R N 1.103 121.602 120.500 -0.002 0.000 3.022 10 R HA -0.102 4.238 4.340 -0.000 0.000 0.268 10 R C 0.223 176.522 176.300 -0.002 0.000 0.964 10 R CA 0.829 56.928 56.100 -0.002 0.000 0.653 10 R CB -2.335 27.964 30.300 -0.002 0.000 1.382 10 R HN 0.634 nan 8.270 nan 0.000 0.428 11 N N 0.442 119.141 118.700 -0.002 0.000 2.521 11 N HA -0.018 4.722 4.740 -0.000 0.000 0.188 11 N C 1.375 176.884 175.510 -0.002 0.000 1.146 11 N CA 0.571 53.620 53.050 -0.002 0.000 0.893 11 N CB 0.267 38.753 38.487 -0.002 0.000 0.975 11 N HN 0.631 nan 8.380 nan 0.000 0.451 12 G N 0.799 109.598 108.800 -0.002 0.000 2.557 12 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.292 12 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.292 12 G C 0.043 174.942 174.900 -0.001 0.000 1.162 12 G CA 0.646 45.745 45.100 -0.002 0.000 0.964 12 G HN 0.566 nan 8.290 nan 0.000 0.541 13 R N -1.944 118.555 120.500 -0.001 0.000 3.519 13 R HA 0.457 4.797 4.340 -0.000 0.000 0.259 13 R C 0.657 176.956 176.300 -0.001 0.000 0.988 13 R CA 0.455 56.554 56.100 -0.001 0.000 0.836 13 R CB -0.668 29.632 30.300 -0.001 0.000 1.632 13 R HN 0.390 nan 8.270 nan 0.000 0.406 14 D N -0.117 120.282 120.400 -0.001 0.000 2.121 14 D HA 0.075 4.715 4.640 -0.000 0.000 0.209 14 D C 0.082 176.382 176.300 0.000 0.000 0.981 14 D CA 1.936 55.936 54.000 -0.000 0.000 0.875 14 D CB -0.224 40.576 40.800 0.000 0.000 1.016 14 D HN 0.438 nan 8.370 nan 0.000 0.452 15 S N -0.303 115.397 115.700 0.000 0.000 2.981 15 S HA -0.240 4.230 4.470 -0.000 0.000 0.274 15 S C 0.704 175.306 174.600 0.003 0.000 1.297 15 S CA 1.236 59.437 58.200 0.002 0.000 1.266 15 S CB -0.629 62.572 63.200 0.003 0.000 1.542 15 S HN 0.333 nan 8.310 nan 0.000 0.674 16 E N -1.166 119.035 120.200 0.002 0.000 4.088 16 E HA -0.409 3.941 4.350 -0.000 0.000 0.202 16 E C 0.756 177.358 176.600 0.004 0.000 1.260 16 E CA 2.716 59.117 56.400 0.002 0.000 2.208 16 E CB -1.878 27.823 29.700 0.002 0.000 1.870 16 E HN 2.083 nan 8.360 nan 0.000 0.304 17 A N 1.497 124.320 122.820 0.006 0.000 6.624 17 A HA 0.008 4.328 4.320 -0.000 0.000 0.256 17 A C 0.272 177.862 177.584 0.009 0.000 2.105 17 A CA 3.317 55.359 52.037 0.009 0.000 0.727 17 A CB -0.913 18.091 19.000 0.007 0.000 1.026 17 A HN 1.729 nan 8.150 nan 0.000 0.385 18 K N -2.104 118.305 120.400 0.013 0.000 8.581 18 K HA -0.032 4.288 4.320 -0.000 0.000 0.689 18 K C -0.171 176.444 176.600 0.026 0.000 2.515 18 K CA 1.582 57.880 56.287 0.019 0.000 1.898 18 K CB -0.733 31.774 32.500 0.011 0.000 2.265 18 K HN 1.985 nan 8.250 nan 0.000 0.359 19 R N 2.898 123.426 120.500 0.047 0.000 2.490 19 R HA 0.493 4.833 4.340 -0.000 0.000 0.280 19 R C -0.099 176.220 176.300 0.032 0.000 1.077 19 R CA -0.314 55.827 56.100 0.068 0.000 1.065 19 R CB 0.332 30.734 30.300 0.169 0.000 1.003 19 R HN 0.359 nan 8.270 nan 0.000 0.470 20 L N 1.745 122.968 121.223 -0.000 0.000 3.186 20 L HA 0.381 4.721 4.340 -0.000 0.000 0.292 20 L C 0.500 177.276 176.870 -0.155 0.000 1.303 20 L CA 0.071 54.869 54.840 -0.070 0.000 0.940 20 L CB 1.520 43.532 42.059 -0.078 0.000 1.358 20 L HN 1.067 nan 8.230 nan 0.000 0.581 21 G N -0.160 108.610 108.800 -0.051 0.000 5.414 21 G HA2 0.299 4.259 3.960 -0.000 0.000 0.202 21 G HA3 0.299 4.259 3.960 -0.000 0.000 0.202 21 G C -0.167 174.857 174.900 0.207 0.000 0.727 21 G CA -0.240 44.830 45.100 -0.049 0.000 0.670 21 G HN 0.008 nan 8.290 nan 0.000 0.442 22 V N 0.520 120.511 119.914 0.129 0.000 2.484 22 V HA 0.340 4.460 4.120 -0.000 0.000 0.276 22 V C 0.782 176.905 176.094 0.049 0.000 0.976 22 V CA -0.246 62.083 62.300 0.049 0.000 1.141 22 V CB -0.883 30.916 31.823 -0.041 0.000 0.975 22 V HN 1.348 nan 8.190 nan 0.000 0.466 23 K N 2.876 123.314 120.400 0.063 0.000 1.497 23 K HA -0.264 4.056 4.320 -0.000 0.000 0.694 23 K C -0.045 176.691 176.600 0.227 0.000 1.790 23 K CA 1.137 57.517 56.287 0.154 0.000 1.194 23 K CB -0.651 31.846 32.500 -0.005 0.000 2.108 23 K HN 0.788 nan 8.250 nan 0.000 0.560 24 R N -0.096 120.516 120.500 0.186 0.000 2.598 24 R HA 0.211 4.551 4.340 -0.000 0.000 0.266 24 R C 0.075 176.536 176.300 0.269 0.000 0.977 24 R CA 1.509 57.720 56.100 0.186 0.000 1.097 24 R CB -0.380 29.989 30.300 0.115 0.000 0.911 24 R HN 0.580 nan 8.270 nan 0.000 0.419 25 F N -1.855 118.124 119.950 0.050 0.000 2.804 25 F HA 0.211 4.738 4.527 -0.000 0.000 0.320 25 F C -0.201 175.617 175.800 0.030 0.000 1.135 25 F CA -0.436 57.588 58.000 0.039 0.000 0.947 25 F CB 0.709 39.739 39.000 0.049 0.000 1.260 25 F HN 0.503 nan 8.300 nan 0.000 0.447 26 G N 2.796 111.059 108.800 -0.895 0.000 2.990 26 G HA2 0.374 4.334 3.960 -0.000 0.000 0.256 26 G HA3 0.374 4.334 3.960 -0.000 0.000 0.256 26 G C 0.541 175.336 174.900 -0.175 0.000 0.798 26 G CA 0.070 44.834 45.100 -0.560 0.000 2.012 26 G HN 1.115 nan 8.290 nan 0.000 0.598 27 G N 0.339 109.324 108.800 0.308 0.000 2.254 27 G HA2 0.319 4.279 3.960 -0.000 0.000 0.253 27 G HA3 0.319 4.279 3.960 -0.000 0.000 0.253 27 G C 0.256 175.268 174.900 0.186 0.000 1.246 27 G CA -0.181 45.160 45.100 0.402 0.000 0.946 27 G HN 0.542 nan 8.290 nan 0.000 0.474 28 E N 1.335 121.651 120.200 0.193 0.000 3.218 28 E HA 0.260 4.610 4.350 -0.000 0.000 0.265 28 E C 1.962 178.602 176.600 0.065 0.000 1.393 28 E CA -0.092 56.372 56.400 0.107 0.000 1.160 28 E CB 0.497 30.266 29.700 0.115 0.000 1.272 28 E HN 0.312 nan 8.360 nan 0.000 0.720 29 S N -1.186 114.547 115.700 0.055 0.000 2.400 29 S HA -0.070 4.400 4.470 -0.000 0.000 0.232 29 S C 0.190 174.815 174.600 0.040 0.000 1.025 29 S CA 0.908 59.133 58.200 0.041 0.000 0.993 29 S CB 0.015 63.246 63.200 0.052 0.000 0.808 29 S HN 0.338 nan 8.310 nan 0.000 0.478 30 V N 1.621 121.578 119.914 0.073 0.000 2.671 30 V HA 0.442 4.562 4.120 -0.000 0.000 0.292 30 V C -2.133 174.025 176.094 0.108 0.000 1.115 30 V CA -0.898 61.460 62.300 0.096 0.000 0.918 30 V CB 1.077 33.084 31.823 0.307 0.000 1.036 30 V HN 0.205 nan 8.190 nan 0.000 0.445 31 L N 6.122 127.379 121.223 0.057 0.000 2.313 31 L HA 0.803 5.143 4.340 -0.000 0.000 0.283 31 L C 1.256 178.161 176.870 0.059 0.000 1.013 31 L CA -0.066 54.801 54.840 0.044 0.000 0.816 31 L CB 1.786 43.841 42.059 -0.006 0.000 1.236 31 L HN 0.703 nan 8.230 nan 0.000 0.419 32 A N 2.359 125.227 122.820 0.080 0.000 2.258 32 A HA 0.156 4.476 4.320 -0.000 0.000 0.206 32 A C 1.447 179.053 177.584 0.037 0.000 1.222 32 A CA 0.322 52.416 52.037 0.096 0.000 0.822 32 A CB -1.003 18.043 19.000 0.076 0.000 0.804 32 A HN 0.916 nan 8.150 nan 0.000 0.483 33 G N -0.051 108.743 108.800 -0.009 0.000 2.515 33 G HA2 0.256 4.216 3.960 -0.000 0.000 0.293 33 G HA3 0.256 4.216 3.960 -0.000 0.000 0.293 33 G C 0.387 175.278 174.900 -0.016 0.000 0.686 33 G CA 1.055 46.133 45.100 -0.036 0.000 1.463 33 G HN 1.300 nan 8.290 nan 0.000 0.310 34 S N 0.970 116.676 115.700 0.009 0.000 4.016 34 S HA -0.143 4.327 4.470 -0.000 0.000 0.330 34 S C 1.334 175.952 174.600 0.029 0.000 0.956 34 S CA 0.081 58.294 58.200 0.022 0.000 0.885 34 S CB -1.725 61.469 63.200 -0.010 0.000 0.707 34 S HN 0.598 nan 8.310 nan 0.000 0.643 35 I N 1.901 122.487 120.570 0.028 0.000 2.062 35 I HA 0.023 4.193 4.170 -0.000 0.000 0.216 35 I C 1.451 177.589 176.117 0.035 0.000 1.036 35 I CA 0.877 62.196 61.300 0.030 0.000 1.339 35 I CB -0.417 37.595 38.000 0.020 0.000 1.093 35 I HN 0.637 nan 8.210 nan 0.000 0.389 36 I N 2.205 122.790 120.570 0.026 0.000 4.761 36 I HA -0.179 3.991 4.170 -0.000 0.000 0.126 36 I C 0.344 176.487 176.117 0.044 0.000 1.165 36 I CA -0.204 61.108 61.300 0.021 0.000 2.667 36 I CB -1.309 36.695 38.000 0.006 0.000 1.877 36 I HN 0.270 nan 8.210 nan 0.000 0.326 37 V N 3.462 123.410 119.914 0.058 0.000 3.681 37 V HA 0.251 4.371 4.120 -0.000 0.000 0.298 37 V C 1.711 177.856 176.094 0.084 0.000 1.097 37 V CA 0.497 62.871 62.300 0.123 0.000 1.125 37 V CB 0.485 32.363 31.823 0.091 0.000 1.140 37 V HN 0.945 nan 8.190 nan 0.000 0.476 38 R N -2.137 118.437 120.500 0.123 0.000 4.002 38 R HA -0.212 4.128 4.340 -0.000 0.000 0.443 38 R C 1.123 177.251 176.300 -0.286 0.000 0.770 38 R CA 1.762 57.805 56.100 -0.096 0.000 1.648 38 R CB -1.779 28.488 30.300 -0.054 0.000 2.287 38 R HN 0.885 nan 8.270 nan 0.000 0.454 39 Q N 1.679 121.370 119.800 -0.182 0.000 2.780 39 Q HA 0.067 4.407 4.340 -0.000 0.000 0.234 39 Q C 0.450 176.268 176.000 -0.303 0.000 1.355 39 Q CA 0.524 56.212 55.803 -0.192 0.000 0.919 39 Q CB 0.168 28.866 28.738 -0.067 0.000 1.645 39 Q HN 0.384 nan 8.270 nan 0.000 0.568 40 R N 0.732 120.951 120.500 -0.468 0.000 2.334 40 R HA 0.118 4.458 4.340 -0.000 0.000 0.216 40 R C 0.850 176.791 176.300 -0.598 0.000 0.905 40 R CA 0.808 56.645 56.100 -0.439 0.000 1.064 40 R CB 0.593 30.632 30.300 -0.435 0.000 1.046 40 R HN 0.568 nan 8.270 nan 0.000 0.508 41 G N -1.821 106.572 108.800 -0.678 0.000 4.260 41 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.204 41 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.204 41 G C 0.519 175.076 174.900 -0.571 0.000 0.952 41 G CA -0.289 44.159 45.100 -1.085 0.000 0.815 41 G HN 0.156 nan 8.290 nan 0.000 0.465 42 T N 0.736 115.082 114.554 -0.346 0.000 3.035 42 T HA 0.178 4.528 4.350 -0.000 0.000 0.268 42 T C 0.515 175.131 174.700 -0.139 0.000 1.109 42 T CA 0.910 62.896 62.100 -0.191 0.000 1.119 42 T CB 0.079 68.872 68.868 -0.124 0.000 0.900 42 T HN 0.019 nan 8.240 nan 0.000 0.503 43 K N 0.679 120.969 120.400 -0.184 0.000 2.767 43 K HA 0.299 4.619 4.320 -0.000 0.000 0.286 43 K C -1.081 175.483 176.600 -0.059 0.000 1.177 43 K CA -0.555 55.681 56.287 -0.085 0.000 1.078 43 K CB 0.429 32.918 32.500 -0.018 0.000 1.358 43 K HN -0.011 nan 8.250 nan 0.000 0.531 44 F N 2.422 122.304 119.950 -0.113 0.000 2.134 44 F HA 0.185 4.712 4.527 -0.000 0.000 0.269 44 F C 1.575 177.462 175.800 0.146 0.000 1.175 44 F CA 0.367 58.312 58.000 -0.092 0.000 1.227 44 F CB 0.389 39.025 39.000 -0.607 0.000 1.625 44 F HN 0.430 nan 8.300 nan 0.000 0.500 45 H N -0.608 118.809 119.070 0.579 0.000 2.851 45 H HA 0.816 5.372 4.556 -0.000 0.000 0.372 45 H C -0.795 174.736 175.328 0.338 0.000 1.158 45 H CA -0.756 55.509 56.048 0.361 0.000 1.159 45 H CB 1.014 30.930 29.762 0.257 0.000 1.757 45 H HN 0.713 nan 8.280 nan 0.000 0.546 46 A N 1.184 124.115 122.820 0.184 0.000 5.729 46 A HA 0.599 4.919 4.320 -0.000 0.000 0.182 46 A C 0.521 178.081 177.584 -0.040 0.000 0.904 46 A CA 0.352 52.360 52.037 -0.047 0.000 0.822 46 A CB -0.344 18.422 19.000 -0.391 0.000 2.141 46 A HN 1.805 nan 8.150 nan 0.000 1.054 47 G N -0.865 107.873 108.800 -0.103 0.000 2.606 47 G HA2 0.263 4.223 3.960 -0.000 0.000 0.285 47 G HA3 0.263 4.223 3.960 -0.000 0.000 0.285 47 G C 0.868 175.738 174.900 -0.049 0.000 1.311 47 G CA 1.052 46.111 45.100 -0.068 0.000 0.922 47 G HN 2.419 nan 8.290 nan 0.000 0.559 48 A N 0.854 123.648 122.820 -0.043 0.000 2.840 48 A HA 0.492 4.812 4.320 -0.000 0.000 0.269 48 A C 1.009 178.558 177.584 -0.059 0.000 1.439 48 A CA 0.890 52.902 52.037 -0.042 0.000 1.083 48 A CB -0.864 18.115 19.000 -0.034 0.000 1.019 48 A HN 1.634 nan 8.150 nan 0.000 0.607 49 N N -0.654 118.007 118.700 -0.066 0.000 2.471 49 N HA 0.014 4.754 4.740 -0.000 0.000 0.264 49 N C -0.317 175.131 175.510 -0.104 0.000 1.493 49 N CA 0.314 53.289 53.050 -0.126 0.000 0.932 49 N CB -1.230 37.172 38.487 -0.142 0.000 1.405 49 N HN 0.312 nan 8.380 nan 0.000 0.505 50 V N -1.552 118.353 119.914 -0.015 0.000 2.928 50 V HA 0.623 4.743 4.120 -0.000 0.000 0.307 50 V C 0.879 177.008 176.094 0.059 0.000 1.105 50 V CA 1.063 63.413 62.300 0.083 0.000 1.223 50 V CB 0.712 32.614 31.823 0.132 0.000 0.930 50 V HN 0.362 nan 8.190 nan 0.000 0.499 51 G N 1.042 109.917 108.800 0.125 0.000 3.190 51 G HA2 0.360 4.320 3.960 -0.000 0.000 0.191 51 G HA3 0.360 4.320 3.960 -0.000 0.000 0.191 51 G C 0.378 175.355 174.900 0.128 0.000 1.523 51 G CA 0.346 45.632 45.100 0.309 0.000 0.842 51 G HN 1.975 nan 8.290 nan 0.000 0.782 52 C N 1.581 120.919 119.300 0.065 0.000 4.388 52 C HA -0.054 4.406 4.460 -0.000 0.000 0.310 52 C C 1.862 176.809 174.990 -0.072 0.000 1.261 52 C CA 0.230 59.209 59.018 -0.064 0.000 2.114 52 C CB -1.970 25.562 27.740 -0.348 0.000 1.281 52 C HN 1.498 nan 8.230 nan 0.000 0.706 53 G N 1.748 110.502 108.800 -0.076 0.000 2.470 53 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.173 53 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.173 53 G C 1.080 175.881 174.900 -0.165 0.000 1.515 53 G CA 1.320 46.331 45.100 -0.149 0.000 0.889 53 G HN 0.799 nan 8.290 nan 0.000 0.467 54 R N 0.160 120.543 120.500 -0.195 0.000 2.040 54 R HA 0.105 4.445 4.340 -0.000 0.000 0.209 54 R C 1.590 177.630 176.300 -0.433 0.000 1.281 54 R CA 0.658 56.616 56.100 -0.237 0.000 1.064 54 R CB -0.254 29.945 30.300 -0.168 0.000 0.950 54 R HN 0.556 nan 8.270 nan 0.000 0.462 55 D N 1.800 122.002 120.400 -0.331 0.000 2.652 55 D HA -0.073 4.567 4.640 -0.000 0.000 0.247 55 D C -0.317 175.836 176.300 -0.246 0.000 1.232 55 D CA 0.152 53.943 54.000 -0.349 0.000 0.863 55 D CB -0.492 40.241 40.800 -0.111 0.000 1.023 55 D HN 0.427 nan 8.370 nan 0.000 0.474 56 H N -2.132 116.923 119.070 -0.026 0.000 3.580 56 H HA -0.177 4.379 4.556 -0.000 0.000 0.224 56 H C -0.120 175.204 175.328 -0.007 0.000 1.047 56 H CA 1.280 57.316 56.048 -0.021 0.000 1.204 56 H CB -2.608 27.139 29.762 -0.024 0.000 1.193 56 H HN 0.249 nan 8.280 nan 0.000 0.319 57 T N 4.168 118.750 114.554 0.047 0.000 2.640 57 T HA 0.022 4.372 4.350 -0.000 0.000 0.252 57 T C 1.151 175.903 174.700 0.087 0.000 1.038 57 T CA -0.118 62.011 62.100 0.048 0.000 1.307 57 T CB -0.106 68.767 68.868 0.008 0.000 1.014 57 T HN 0.139 nan 8.240 nan 0.000 0.523 58 L N 4.733 126.013 121.223 0.094 0.000 2.540 58 L HA 0.265 4.605 4.340 -0.000 0.000 0.276 58 L C -0.019 176.946 176.870 0.158 0.000 1.212 58 L CA 0.719 55.626 54.840 0.111 0.000 0.893 58 L CB -0.177 41.918 42.059 0.060 0.000 1.138 58 L HN 0.652 nan 8.230 nan 0.000 0.491 59 F N 3.918 123.862 119.950 -0.010 0.000 2.574 59 F HA 0.627 5.154 4.527 -0.000 0.000 0.313 59 F C -0.415 175.385 175.800 -0.001 0.000 1.130 59 F CA -0.987 57.007 58.000 -0.011 0.000 0.936 59 F CB 1.345 40.335 39.000 -0.017 0.000 1.219 59 F HN 0.474 nan 8.300 nan 0.000 0.445 60 A N 6.433 128.842 122.820 -0.685 0.000 2.310 60 A HA 0.290 4.610 4.320 -0.000 0.000 0.300 60 A C 1.073 178.086 177.584 -0.950 0.000 1.269 60 A CA -0.419 51.244 52.037 -0.624 0.000 0.909 60 A CB 0.506 19.340 19.000 -0.275 0.000 1.144 60 A HN 1.072 nan 8.150 nan 0.000 0.540 61 K N 2.112 122.070 120.400 -0.736 0.000 2.057 61 K HA -0.021 4.299 4.320 -0.000 0.000 0.207 61 K C 1.045 177.517 176.600 -0.213 0.000 1.049 61 K CA 1.585 57.596 56.287 -0.461 0.000 0.931 61 K CB -0.033 32.360 32.500 -0.179 0.000 0.714 61 K HN 0.846 nan 8.250 nan 0.000 0.440 62 A N 0.861 123.582 122.820 -0.165 0.000 2.869 62 A HA 0.356 4.676 4.320 -0.000 0.000 0.244 62 A C -1.049 176.492 177.584 -0.072 0.000 1.374 62 A CA -0.391 51.597 52.037 -0.082 0.000 0.913 62 A CB 0.540 19.508 19.000 -0.053 0.000 1.589 62 A HN 0.397 nan 8.150 nan 0.000 0.485 63 D N -3.081 117.300 120.400 -0.032 0.000 2.493 63 D HA 0.725 5.365 4.640 -0.000 0.000 0.239 63 D C 0.070 176.371 176.300 0.001 0.000 1.049 63 D CA 0.078 54.072 54.000 -0.009 0.000 1.008 63 D CB 1.241 42.046 40.800 0.008 0.000 1.398 63 D HN 1.569 nan 8.370 nan 0.000 0.513 64 G N -0.490 108.322 108.800 0.021 0.000 2.260 64 G HA2 0.261 4.221 3.960 -0.000 0.000 0.250 64 G HA3 0.261 4.221 3.960 -0.000 0.000 0.250 64 G C -1.419 173.514 174.900 0.056 0.000 1.340 64 G CA -0.839 44.275 45.100 0.024 0.000 1.056 64 G HN 0.632 nan 8.290 nan 0.000 0.471 65 K N -0.875 119.559 120.400 0.058 0.000 2.211 65 K HA 0.746 5.066 4.320 -0.000 0.000 0.237 65 K C -0.176 176.484 176.600 0.101 0.000 1.002 65 K CA -0.639 55.708 56.287 0.101 0.000 0.885 65 K CB 2.048 34.597 32.500 0.081 0.000 1.136 65 K HN 0.466 nan 8.250 nan 0.000 0.448 66 V N 2.337 122.337 119.914 0.144 0.000 2.432 66 V HA 0.155 4.275 4.120 -0.000 0.000 0.275 66 V C 1.188 177.379 176.094 0.162 0.000 1.043 66 V CA -0.274 62.108 62.300 0.135 0.000 0.925 66 V CB 1.207 33.143 31.823 0.188 0.000 0.985 66 V HN 0.688 nan 8.190 nan 0.000 0.466 67 K N 3.542 124.010 120.400 0.114 0.000 2.186 67 K HA 0.084 4.404 4.320 -0.000 0.000 0.202 67 K C 0.568 177.305 176.600 0.228 0.000 1.052 67 K CA 0.369 56.733 56.287 0.129 0.000 0.965 67 K CB -0.020 32.524 32.500 0.072 0.000 0.746 67 K HN 0.505 nan 8.250 nan 0.000 0.457 68 F N 1.977 121.961 119.950 0.057 0.000 3.004 68 F HA -0.256 4.271 4.527 -0.000 0.000 0.264 68 F C -0.015 175.830 175.800 0.074 0.000 0.979 68 F CA 0.799 58.839 58.000 0.065 0.000 0.896 68 F CB -1.201 37.828 39.000 0.049 0.000 0.813 68 F HN 0.231 nan 8.300 nan 0.000 0.804 69 E N -0.101 120.229 120.200 0.217 0.000 2.398 69 E HA 0.279 4.629 4.350 -0.000 0.000 0.263 69 E C 0.642 177.382 176.600 0.233 0.000 1.046 69 E CA 0.365 56.878 56.400 0.189 0.000 0.908 69 E CB 1.238 31.014 29.700 0.127 0.000 0.963 69 E HN 0.217 nan 8.360 nan 0.000 0.431 70 V N 3.872 123.902 119.914 0.193 0.000 3.477 70 V HA 0.139 4.259 4.120 -0.000 0.000 0.297 70 V C 0.619 176.815 176.094 0.169 0.000 1.433 70 V CA 0.168 62.575 62.300 0.178 0.000 1.052 70 V CB -0.072 31.830 31.823 0.132 0.000 0.895 70 V HN 0.572 nan 8.190 nan 0.000 0.438 71 K N 0.955 121.458 120.400 0.172 0.000 3.054 71 K HA 0.518 4.838 4.320 -0.000 0.000 0.348 71 K C 0.763 177.506 176.600 0.237 0.000 1.024 71 K CA 0.555 56.931 56.287 0.149 0.000 1.316 71 K CB -0.437 32.118 32.500 0.092 0.000 1.328 71 K HN 0.608 nan 8.250 nan 0.000 0.534 72 G N 0.636 109.544 108.800 0.179 0.000 2.707 72 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.686 72 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.686 72 G C -2.854 172.143 174.900 0.161 0.000 1.315 72 G CA -1.149 44.092 45.100 0.234 0.000 0.832 72 G HN 0.249 nan 8.290 nan 0.000 0.573 73 P HA 0.306 nan 4.420 nan 0.000 0.268 73 P C 0.334 177.677 177.300 0.071 0.000 1.205 73 P CA 0.421 63.566 63.100 0.073 0.000 0.771 73 P CB 0.527 32.258 31.700 0.050 0.000 0.858 74 K N 3.029 123.457 120.400 0.047 0.000 4.430 74 K HA -0.416 3.904 4.320 -0.000 0.000 0.283 74 K C 0.678 177.303 176.600 0.041 0.000 0.845 74 K CA 0.580 56.889 56.287 0.037 0.000 0.819 74 K CB -1.127 31.391 32.500 0.029 0.000 1.735 74 K HN 0.631 nan 8.250 nan 0.000 0.429 75 N N 0.261 118.988 118.700 0.044 0.000 2.065 75 N HA -0.322 4.418 4.740 -0.000 0.000 0.169 75 N C -0.246 175.292 175.510 0.046 0.000 0.608 75 N CA 2.325 55.399 53.050 0.041 0.000 1.363 75 N CB -0.499 38.003 38.487 0.025 0.000 1.390 75 N HN 0.811 nan 8.380 nan 0.000 0.417 76 R N -0.215 120.294 120.500 0.014 0.000 3.645 76 R HA -0.184 4.156 4.340 -0.000 0.000 0.571 76 R C 0.565 176.811 176.300 -0.090 0.000 0.241 76 R CA 2.014 58.083 56.100 -0.053 0.000 1.765 76 R CB -0.780 29.449 30.300 -0.119 0.000 0.977 76 R HN 0.722 nan 8.270 nan 0.000 0.578 77 K N -0.911 119.321 120.400 -0.279 0.000 2.847 77 K HA 0.596 4.916 4.320 -0.000 0.000 0.251 77 K C -0.679 175.907 176.600 -0.023 0.000 1.299 77 K CA 0.531 56.751 56.287 -0.113 0.000 0.926 77 K CB 0.310 32.779 32.500 -0.051 0.000 1.824 77 K HN 0.349 nan 8.250 nan 0.000 0.388 78 F N -0.234 119.816 119.950 0.166 0.000 2.183 78 F HA -0.111 4.416 4.527 -0.000 0.000 0.319 78 F C -0.839 174.959 175.800 -0.003 0.000 1.295 78 F CA -0.413 57.638 58.000 0.084 0.000 0.914 78 F CB -0.697 38.308 39.000 0.009 0.000 4.132 78 F HN 0.013 nan 8.300 nan 0.000 0.141 79 I N 2.143 122.795 120.570 0.138 0.000 2.533 79 I HA 0.620 4.790 4.170 -0.000 0.000 0.290 79 I C -0.302 175.779 176.117 -0.059 0.000 1.056 79 I CA -0.392 60.831 61.300 -0.129 0.000 1.057 79 I CB 2.186 39.962 38.000 -0.373 0.000 1.240 79 I HN 0.569 nan 8.210 nan 0.000 0.423 80 S N 5.476 121.134 115.700 -0.070 0.000 2.810 80 S HA 0.841 5.311 4.470 -0.000 0.000 0.315 80 S C -0.758 173.824 174.600 -0.030 0.000 1.138 80 S CA -0.637 57.543 58.200 -0.032 0.000 0.889 80 S CB 2.586 65.782 63.200 -0.006 0.000 1.236 80 S HN 0.551 nan 8.310 nan 0.000 0.548 81 I N -1.496 119.062 120.570 -0.020 0.000 3.006 81 I HA 0.766 4.936 4.170 -0.000 0.000 0.306 81 I C -1.379 174.739 176.117 0.001 0.000 1.250 81 I CA -0.399 60.899 61.300 -0.002 0.000 0.996 81 I CB 2.186 40.176 38.000 -0.016 0.000 1.261 81 I HN 0.496 nan 8.210 nan 0.000 0.442 82 E N 3.652 123.860 120.200 0.013 0.000 2.432 82 E HA 0.453 4.803 4.350 -0.000 0.000 0.272 82 E C -0.913 175.693 176.600 0.010 0.000 0.937 82 E CA -0.780 55.626 56.400 0.010 0.000 0.812 82 E CB 1.925 31.635 29.700 0.017 0.000 1.377 82 E HN 1.038 nan 8.360 nan 0.000 0.399 83 A N 4.373 127.194 122.820 0.002 0.000 2.625 83 A HA 0.072 4.392 4.320 -0.000 0.000 0.289 83 A C 0.158 177.743 177.584 0.002 0.000 1.411 83 A CA 0.875 52.913 52.037 0.001 0.000 1.035 83 A CB -0.621 18.377 19.000 -0.003 0.000 0.992 83 A HN 0.741 nan 8.150 nan 0.000 0.580 84 E N 0.000 120.203 120.200 0.005 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.400 56.400 0.001 0.000 0.976 84 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440