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 1gtn_1_C DATA FIRST_RESID 6 DATA SEQUENCE NSDFVVIKAL EDGVNVIGLT RGADTRFHHS EKLDKGEVLI AQFTEHTSAI DATA SEQUENCE KVRGKAYIQT RHGVIESEG 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 N HA 0.000 nan 4.740 nan 0.000 0.000 6 N C 0.000 175.570 175.510 0.099 0.000 0.000 6 N CA 0.000 53.096 53.050 0.076 0.000 0.000 6 N CB 0.000 38.521 38.487 0.057 0.000 0.000 7 S N -0.007 115.765 115.700 0.120 0.000 2.624 7 S HA 0.161 4.631 4.470 0.000 0.000 0.263 7 S C -0.062 174.650 174.600 0.186 0.000 1.287 7 S CA -0.540 57.746 58.200 0.142 0.000 0.990 7 S CB 0.553 63.862 63.200 0.183 0.000 0.950 7 S HN 0.173 nan 8.310 nan 0.000 0.561 8 D N 0.927 121.421 120.400 0.156 0.000 2.443 8 D HA 0.231 4.871 4.640 0.000 0.000 0.234 8 D C -0.296 176.107 176.300 0.171 0.000 1.172 8 D CA 0.909 54.959 54.000 0.083 0.000 0.878 8 D CB 0.214 41.062 40.800 0.080 0.000 1.204 8 D HN 0.435 nan 8.370 nan 0.000 0.453 9 F N -1.659 118.303 119.950 0.019 0.000 2.675 9 F HA 0.679 5.206 4.527 0.001 0.000 0.324 9 F C -1.080 174.660 175.800 -0.101 0.000 1.106 9 F CA -1.160 56.788 58.000 -0.085 0.000 0.970 9 F CB 0.945 39.909 39.000 -0.059 0.000 1.385 9 F HN 0.015 nan 8.300 nan 0.000 0.489 10 V N 1.923 121.899 119.914 0.103 0.000 2.588 10 V HA 0.495 4.615 4.120 0.000 0.000 0.304 10 V C -0.793 175.398 176.094 0.162 0.000 1.042 10 V CA -0.927 61.383 62.300 0.018 0.000 0.877 10 V CB 1.889 33.654 31.823 -0.096 0.000 0.996 10 V HN 0.752 nan 8.190 nan 0.000 0.425 11 V N 6.404 126.410 119.914 0.153 0.000 2.406 11 V HA 0.449 4.570 4.120 0.000 0.000 0.272 11 V C -0.263 175.873 176.094 0.070 0.000 1.043 11 V CA -0.144 62.236 62.300 0.134 0.000 0.915 11 V CB 1.249 33.169 31.823 0.162 0.000 0.988 11 V HN 0.651 nan 8.190 nan 0.000 0.466 12 I N 5.538 126.142 120.570 0.057 0.000 2.382 12 I HA 0.426 4.597 4.170 0.000 0.000 0.286 12 I C -0.011 176.146 176.117 0.066 0.000 1.002 12 I CA -0.181 61.150 61.300 0.051 0.000 1.135 12 I CB 1.504 39.518 38.000 0.023 0.000 1.288 12 I HN 0.449 nan 8.210 nan 0.000 0.448 13 K N 5.465 125.928 120.400 0.104 0.000 2.240 13 K HA 0.751 5.071 4.320 0.000 0.000 0.271 13 K C -0.507 176.137 176.600 0.074 0.000 1.018 13 K CA -0.618 55.723 56.287 0.090 0.000 0.874 13 K CB 1.266 33.837 32.500 0.119 0.000 1.098 13 K HN 0.713 nan 8.250 nan 0.000 0.458 14 A N 5.698 128.542 122.820 0.040 0.000 2.347 14 A HA 0.221 4.542 4.320 0.000 0.000 0.287 14 A C 0.680 178.276 177.584 0.021 0.000 1.199 14 A CA -0.374 51.679 52.037 0.027 0.000 0.851 14 A CB -0.054 18.953 19.000 0.012 0.000 1.118 14 A HN 0.948 nan 8.150 nan 0.000 0.525 15 L N 1.643 122.883 121.223 0.027 0.000 2.591 15 L HA 0.137 4.477 4.340 0.000 0.000 0.228 15 L C 1.072 177.946 176.870 0.007 0.000 1.133 15 L CA 0.512 55.361 54.840 0.016 0.000 0.880 15 L CB -0.412 41.664 42.059 0.028 0.000 1.033 15 L HN 0.944 nan 8.230 nan 0.000 0.450 16 E N -2.010 118.193 120.200 0.005 0.000 2.458 16 E HA 0.257 4.607 4.350 0.000 0.000 0.278 16 E C -1.403 175.195 176.600 -0.003 0.000 1.004 16 E CA -0.964 55.436 56.400 -0.001 0.000 0.823 16 E CB 1.151 30.850 29.700 -0.001 0.000 1.396 16 E HN -0.234 nan 8.360 nan 0.000 0.463 17 D N -0.310 120.086 120.400 -0.006 0.000 2.372 17 D HA 0.338 4.978 4.640 0.000 0.000 0.243 17 D C 0.860 177.152 176.300 -0.013 0.000 1.121 17 D CA 1.760 55.755 54.000 -0.009 0.000 0.898 17 D CB 1.040 41.835 40.800 -0.009 0.000 1.202 17 D HN 0.826 nan 8.370 nan 0.000 0.428 18 G N 0.484 109.274 108.800 -0.017 0.000 2.143 18 G HA2 -0.239 3.721 3.960 0.000 0.000 0.248 18 G HA3 -0.239 3.721 3.960 0.000 0.000 0.248 18 G C 0.398 175.280 174.900 -0.031 0.000 0.991 18 G CA 0.155 45.240 45.100 -0.026 0.000 0.689 18 G HN 0.472 nan 8.290 nan 0.000 0.522 19 V N 0.577 120.476 119.914 -0.024 0.000 2.963 19 V HA 0.279 4.400 4.120 0.000 0.000 0.306 19 V C 0.762 176.831 176.094 -0.042 0.000 1.077 19 V CA -0.035 62.248 62.300 -0.027 0.000 1.124 19 V CB 1.470 33.286 31.823 -0.012 0.000 0.987 19 V HN 0.439 nan 8.190 nan 0.000 0.487 20 N N 1.962 120.628 118.700 -0.056 0.000 2.461 20 N HA 0.407 5.147 4.740 0.000 0.000 0.284 20 N C -1.405 174.058 175.510 -0.078 0.000 1.049 20 N CA -0.357 52.641 53.050 -0.087 0.000 0.889 20 N CB 2.176 40.589 38.487 -0.124 0.000 1.365 20 N HN 0.363 nan 8.380 nan 0.000 0.499 21 V N 4.813 124.687 119.914 -0.067 0.000 2.350 21 V HA 0.477 4.597 4.120 0.000 0.000 0.276 21 V C 0.249 176.302 176.094 -0.068 0.000 1.028 21 V CA -0.446 61.825 62.300 -0.048 0.000 0.860 21 V CB 1.001 32.815 31.823 -0.017 0.000 0.990 21 V HN 0.495 nan 8.190 nan 0.000 0.453 22 I N 4.101 124.625 120.570 -0.077 0.000 2.362 22 I HA 0.569 4.739 4.170 0.000 0.000 0.289 22 I C 0.808 176.906 176.117 -0.033 0.000 0.994 22 I CA -0.298 60.940 61.300 -0.102 0.000 1.158 22 I CB 1.811 39.717 38.000 -0.158 0.000 1.315 22 I HN 0.690 nan 8.210 nan 0.000 0.451 23 G N 6.800 115.561 108.800 -0.064 0.000 2.322 23 G HA2 0.600 4.560 3.960 0.000 0.000 0.309 23 G HA3 0.600 4.560 3.960 0.000 0.000 0.309 23 G C -0.823 174.078 174.900 0.002 0.000 1.121 23 G CA -0.361 44.699 45.100 -0.067 0.000 0.886 23 G HN 0.251 nan 8.290 nan 0.000 0.447 24 L N 1.819 123.162 121.223 0.200 0.000 2.325 24 L HA 0.402 4.742 4.340 0.000 0.000 0.279 24 L C 1.252 178.345 176.870 0.371 0.000 1.054 24 L CA -0.692 54.312 54.840 0.274 0.000 0.804 24 L CB 1.500 43.676 42.059 0.195 0.000 1.200 24 L HN 0.658 nan 8.230 nan 0.000 0.436 25 T N 0.148 114.913 114.554 0.350 0.000 2.867 25 T HA 0.181 4.532 4.350 0.000 0.000 0.297 25 T C 0.429 175.204 174.700 0.125 0.000 0.989 25 T CA -0.574 61.652 62.100 0.210 0.000 1.159 25 T CB 0.158 69.102 68.868 0.126 0.000 0.928 25 T HN 0.541 nan 8.240 nan 0.000 0.538 26 R N 1.953 122.501 120.500 0.081 0.000 2.590 26 R HA 0.490 4.830 4.340 0.000 0.000 0.274 26 R C 0.836 177.140 176.300 0.008 0.000 1.061 26 R CA 1.163 57.281 56.100 0.030 0.000 1.081 26 R CB -0.366 29.923 30.300 -0.019 0.000 0.984 26 R HN 1.184 nan 8.270 nan 0.000 0.448 27 G N 1.090 109.893 108.800 0.005 0.000 2.334 27 G HA2 0.034 3.994 3.960 0.000 0.000 0.315 27 G HA3 0.034 3.994 3.960 0.000 0.000 0.315 27 G C 0.027 174.930 174.900 0.005 0.000 1.284 27 G CA -0.222 44.876 45.100 -0.003 0.000 0.985 27 G HN 0.677 nan 8.290 nan 0.000 0.504 28 A N -0.926 121.895 122.820 0.003 0.000 2.019 28 A HA 0.214 4.535 4.320 0.000 0.000 0.219 28 A C 0.849 178.441 177.584 0.012 0.000 1.164 28 A CA 2.244 54.284 52.037 0.005 0.000 0.644 28 A CB -0.334 18.667 19.000 0.002 0.000 0.805 28 A HN 0.592 nan 8.150 nan 0.000 0.449 29 D N 0.019 120.429 120.400 0.016 0.000 2.177 29 D HA 0.447 5.087 4.640 0.000 0.000 0.247 29 D C -0.795 175.527 176.300 0.037 0.000 1.063 29 D CA 0.323 54.336 54.000 0.022 0.000 0.867 29 D CB 1.383 42.193 40.800 0.017 0.000 1.168 29 D HN -0.006 nan 8.370 nan 0.000 0.445 30 T N 2.676 117.256 114.554 0.043 0.000 2.833 30 T HA 0.606 4.956 4.350 0.000 0.000 0.297 30 T C 0.206 174.949 174.700 0.071 0.000 1.015 30 T CA -0.866 61.273 62.100 0.064 0.000 0.963 30 T CB 1.084 69.988 68.868 0.060 0.000 0.955 30 T HN 0.468 nan 8.240 nan 0.000 0.449 31 R N 1.139 121.694 120.500 0.092 0.000 2.756 31 R HA 0.674 5.015 4.340 0.000 0.000 0.273 31 R C -1.360 175.031 176.300 0.152 0.000 1.030 31 R CA -1.247 54.912 56.100 0.099 0.000 0.887 31 R CB 0.693 31.008 30.300 0.024 0.000 1.274 31 R HN 0.406 nan 8.270 nan 0.000 0.461 32 F N 1.127 121.115 119.950 0.063 0.000 2.412 32 F HA 0.426 4.953 4.527 -0.000 0.000 0.348 32 F C 0.591 176.431 175.800 0.068 0.000 1.102 32 F CA -0.201 57.817 58.000 0.029 0.000 1.196 32 F CB 0.871 39.857 39.000 -0.024 0.000 1.144 32 F HN 0.810 nan 8.300 nan 0.000 0.541 33 H N 0.224 119.381 119.070 0.146 0.000 2.885 33 H HA 0.337 4.893 4.556 0.000 0.000 0.260 33 H C -0.634 174.836 175.328 0.236 0.000 0.985 33 H CA 0.164 56.231 56.048 0.031 0.000 1.210 33 H CB -0.079 29.719 29.762 0.060 0.000 1.466 33 H HN 0.771 nan 8.280 nan 0.000 0.493 34 H N 0.022 119.026 119.070 -0.111 0.000 3.087 34 H HA 0.434 4.991 4.556 0.000 0.000 0.348 34 H C -1.578 173.761 175.328 0.019 0.000 1.092 34 H CA -0.730 55.327 56.048 0.015 0.000 1.285 34 H CB 2.031 31.755 29.762 -0.064 0.000 1.875 34 H HN 0.178 nan 8.280 nan 0.000 0.512 35 S N 3.957 119.296 115.700 -0.601 0.000 2.594 35 S HA 0.292 4.762 4.470 0.000 0.000 0.322 35 S C -0.783 173.505 174.600 -0.520 0.000 1.085 35 S CA -0.728 57.191 58.200 -0.469 0.000 1.116 35 S CB 0.605 63.554 63.200 -0.418 0.000 0.979 35 S HN 0.640 nan 8.310 nan 0.000 0.465 36 E N 3.762 123.841 120.200 -0.201 0.000 2.130 36 E HA 0.343 4.693 4.350 0.000 0.000 0.284 36 E C -0.680 175.889 176.600 -0.052 0.000 1.018 36 E CA -0.257 56.130 56.400 -0.021 0.000 0.817 36 E CB 0.669 30.451 29.700 0.137 0.000 1.078 36 E HN 0.531 nan 8.360 nan 0.000 0.396 37 K N 3.625 123.995 120.400 -0.050 0.000 2.205 37 K HA 0.410 4.731 4.320 0.000 0.000 0.279 37 K C -0.774 175.816 176.600 -0.017 0.000 1.027 37 K CA -0.278 55.983 56.287 -0.043 0.000 0.932 37 K CB 0.606 33.077 32.500 -0.048 0.000 1.032 37 K HN 0.496 nan 8.250 nan 0.000 0.466 38 L N 3.142 124.355 121.223 -0.017 0.000 2.365 38 L HA 0.406 4.747 4.340 0.000 0.000 0.273 38 L C -0.493 176.372 176.870 -0.008 0.000 1.000 38 L CA -1.031 53.805 54.840 -0.007 0.000 0.819 38 L CB 1.837 43.895 42.059 -0.001 0.000 1.284 38 L HN 0.593 nan 8.230 nan 0.000 0.418 39 D N 1.409 121.806 120.400 -0.006 0.000 2.387 39 D HA 0.140 4.780 4.640 0.000 0.000 0.255 39 D C -0.186 176.111 176.300 -0.004 0.000 1.081 39 D CA -0.654 53.343 54.000 -0.006 0.000 0.994 39 D CB 1.357 42.153 40.800 -0.007 0.000 1.127 39 D HN 0.298 nan 8.370 nan 0.000 0.513 40 K N 0.068 120.465 120.400 -0.004 0.000 2.440 40 K HA 0.121 4.441 4.320 0.000 0.000 0.275 40 K C 0.848 177.445 176.600 -0.005 0.000 1.082 40 K CA 0.954 57.238 56.287 -0.004 0.000 1.135 40 K CB -0.351 32.145 32.500 -0.006 0.000 0.864 40 K HN 0.638 nan 8.250 nan 0.000 0.479 41 G N 3.003 111.801 108.800 -0.003 0.000 2.232 41 G HA2 -0.236 3.724 3.960 0.000 0.000 0.226 41 G HA3 -0.236 3.724 3.960 0.000 0.000 0.226 41 G C -0.403 174.496 174.900 -0.003 0.000 0.996 41 G CA 0.031 45.127 45.100 -0.007 0.000 0.626 41 G HN 0.670 nan 8.290 nan 0.000 0.509 42 E N 0.170 120.370 120.200 0.001 0.000 2.366 42 E HA 0.504 4.854 4.350 0.000 0.000 0.266 42 E C -0.212 176.394 176.600 0.010 0.000 1.051 42 E CA -0.310 56.092 56.400 0.003 0.000 0.884 42 E CB 2.146 31.848 29.700 0.002 0.000 1.006 42 E HN 0.137 nan 8.360 nan 0.000 0.417 43 V N 3.311 123.230 119.914 0.009 0.000 2.495 43 V HA 0.293 4.414 4.120 0.000 0.000 0.298 43 V C -0.688 175.411 176.094 0.009 0.000 1.031 43 V CA -0.833 61.477 62.300 0.017 0.000 0.871 43 V CB 1.499 33.334 31.823 0.020 0.000 0.988 43 V HN 0.434 nan 8.190 nan 0.000 0.432 44 L N 6.157 127.388 121.223 0.014 0.000 2.322 44 L HA 0.695 5.035 4.340 0.000 0.000 0.281 44 L C -0.778 176.095 176.870 0.005 0.000 1.014 44 L CA 0.059 54.902 54.840 0.004 0.000 0.815 44 L CB 1.502 43.565 42.059 0.007 0.000 1.247 44 L HN 0.569 nan 8.230 nan 0.000 0.421 45 I N 5.542 126.100 120.570 -0.019 0.000 2.390 45 I HA 0.663 4.833 4.170 0.000 0.000 0.283 45 I C -0.213 175.882 176.117 -0.037 0.000 1.016 45 I CA -0.100 61.183 61.300 -0.029 0.000 1.151 45 I CB 1.471 39.397 38.000 -0.123 0.000 1.293 45 I HN 0.712 nan 8.210 nan 0.000 0.458 46 A N 5.961 128.784 122.820 0.004 0.000 2.343 46 A HA 0.689 5.009 4.320 0.000 0.000 0.316 46 A C -0.485 177.074 177.584 -0.042 0.000 1.104 46 A CA -0.586 51.431 52.037 -0.033 0.000 0.768 46 A CB 1.044 20.008 19.000 -0.060 0.000 1.213 46 A HN 0.648 nan 8.150 nan 0.000 0.456 47 Q N 0.392 120.176 119.800 -0.028 0.000 2.256 47 Q HA 0.463 4.803 4.340 0.000 0.000 0.232 47 Q C -1.213 174.701 176.000 -0.142 0.000 0.965 47 Q CA -0.182 55.617 55.803 -0.005 0.000 0.908 47 Q CB 0.923 29.709 28.738 0.080 0.000 1.209 47 Q HN 0.657 nan 8.270 nan 0.000 0.489 48 F N 0.605 120.613 119.950 0.096 0.000 2.384 48 F HA 0.301 4.828 4.527 0.000 0.000 0.338 48 F C 0.842 176.684 175.800 0.070 0.000 1.103 48 F CA -0.026 58.019 58.000 0.075 0.000 1.157 48 F CB 1.311 40.340 39.000 0.049 0.000 1.167 48 F HN 0.463 nan 8.300 nan 0.000 0.529 49 T N -1.938 112.779 114.554 0.272 0.000 2.787 49 T HA 0.259 4.609 4.350 0.000 0.000 0.297 49 T C 0.701 175.454 174.700 0.088 0.000 1.221 49 T CA -0.769 61.427 62.100 0.160 0.000 1.006 49 T CB 1.443 70.409 68.868 0.163 0.000 1.328 49 T HN 0.657 nan 8.240 nan 0.000 0.509 50 E N -0.188 120.013 120.200 0.002 0.000 2.147 50 E HA -0.284 4.066 4.350 0.000 0.000 0.199 50 E C 1.176 177.569 176.600 -0.344 0.000 1.005 50 E CA 1.994 58.282 56.400 -0.186 0.000 0.810 50 E CB -0.200 29.327 29.700 -0.288 0.000 0.736 50 E HN 0.780 nan 8.360 nan 0.000 0.460 51 H N -1.673 117.393 119.070 -0.005 0.000 2.592 51 H HA 0.225 4.781 4.556 0.000 0.000 0.265 51 H C -0.303 175.023 175.328 -0.003 0.000 0.955 51 H CA 0.728 56.725 56.048 -0.085 0.000 1.175 51 H CB 0.952 30.567 29.762 -0.244 0.000 1.433 51 H HN -0.111 nan 8.280 nan 0.000 0.537 52 T N 0.134 114.829 114.554 0.235 0.000 2.815 52 T HA 0.259 4.609 4.350 0.000 0.000 0.289 52 T C 0.411 175.327 174.700 0.360 0.000 1.000 52 T CA -0.501 61.809 62.100 0.351 0.000 0.958 52 T CB 1.275 70.374 68.868 0.384 0.000 0.944 52 T HN 0.303 nan 8.240 nan 0.000 0.442 53 S N 0.921 116.803 115.700 0.303 0.000 2.730 53 S HA 0.672 5.142 4.470 0.000 0.000 0.244 53 S C 0.255 174.984 174.600 0.216 0.000 1.022 53 S CA -0.386 57.943 58.200 0.215 0.000 1.014 53 S CB 0.461 63.697 63.200 0.061 0.000 0.963 53 S HN 0.900 nan 8.310 nan 0.000 0.540 54 A N 0.893 123.939 122.820 0.377 0.000 2.555 54 A HA 0.742 5.062 4.320 0.000 0.000 0.297 54 A C -1.380 176.390 177.584 0.311 0.000 1.060 54 A CA -0.663 51.594 52.037 0.367 0.000 0.710 54 A CB 0.924 20.034 19.000 0.183 0.000 1.282 54 A HN 0.397 nan 8.150 nan 0.000 0.399 55 I N 1.451 122.183 120.570 0.270 0.000 2.509 55 I HA 0.507 4.677 4.170 0.000 0.000 0.293 55 I C -0.157 176.007 176.117 0.078 0.000 1.020 55 I CA -0.579 60.786 61.300 0.108 0.000 1.088 55 I CB 2.304 40.295 38.000 -0.014 0.000 1.267 55 I HN 0.686 nan 8.210 nan 0.000 0.430 56 K N 5.601 126.022 120.400 0.035 0.000 2.345 56 K HA 0.681 5.001 4.320 0.000 0.000 0.255 56 K C -1.802 174.789 176.600 -0.016 0.000 0.934 56 K CA -0.523 55.773 56.287 0.015 0.000 0.801 56 K CB 2.216 34.721 32.500 0.009 0.000 1.137 56 K HN 0.397 nan 8.250 nan 0.000 0.424 57 V N 4.940 124.846 119.914 -0.014 0.000 2.378 57 V HA 0.445 4.565 4.120 0.000 0.000 0.288 57 V C -0.280 175.798 176.094 -0.027 0.000 1.016 57 V CA -0.793 61.493 62.300 -0.023 0.000 0.840 57 V CB 1.311 33.126 31.823 -0.014 0.000 0.994 57 V HN 0.734 nan 8.190 nan 0.000 0.431 58 R N 2.889 123.364 120.500 -0.041 0.000 2.393 58 R HA 0.758 5.098 4.340 0.000 0.000 0.310 58 R C 0.412 176.693 176.300 -0.032 0.000 0.968 58 R CA 0.313 56.389 56.100 -0.040 0.000 0.867 58 R CB 1.885 32.149 30.300 -0.061 0.000 1.124 58 R HN 1.088 nan 8.270 nan 0.000 0.450 59 G N 1.978 110.766 108.800 -0.021 0.000 2.422 59 G HA2 -0.184 3.776 3.960 0.000 0.000 0.607 59 G HA3 -0.184 3.776 3.960 0.000 0.000 0.607 59 G C -1.350 173.550 174.900 -0.001 0.000 1.270 59 G CA -0.918 44.173 45.100 -0.013 0.000 0.992 59 G HN 0.481 nan 8.290 nan 0.000 0.499 60 K N 0.399 120.803 120.400 0.006 0.000 2.263 60 K HA 0.665 4.986 4.320 0.000 0.000 0.282 60 K C 0.202 176.822 176.600 0.033 0.000 1.089 60 K CA 0.338 56.636 56.287 0.020 0.000 0.907 60 K CB 0.324 32.836 32.500 0.019 0.000 1.148 60 K HN 1.320 nan 8.250 nan 0.000 0.470 61 A N 3.739 126.587 122.820 0.046 0.000 2.556 61 A HA 0.371 4.692 4.320 0.000 0.000 0.294 61 A C -2.098 175.558 177.584 0.120 0.000 1.091 61 A CA -0.701 51.381 52.037 0.074 0.000 0.704 61 A CB 0.793 19.821 19.000 0.047 0.000 1.300 61 A HN 0.687 nan 8.150 nan 0.000 0.406 62 Y N 1.096 121.397 120.300 0.002 0.000 2.341 62 Y HA 0.672 5.222 4.550 0.001 0.000 0.340 62 Y C -0.563 175.342 175.900 0.009 0.000 0.997 62 Y CA -0.453 57.651 58.100 0.006 0.000 1.149 62 Y CB 0.739 39.204 38.460 0.007 0.000 1.171 62 Y HN 0.495 nan 8.280 nan 0.000 0.494 63 I N 5.913 126.352 120.570 -0.219 0.000 2.509 63 I HA 0.356 4.526 4.170 0.000 0.000 0.293 63 I C -0.907 175.065 176.117 -0.240 0.000 1.020 63 I CA -0.764 60.449 61.300 -0.145 0.000 1.088 63 I CB 1.957 39.904 38.000 -0.089 0.000 1.267 63 I HN 0.475 nan 8.210 nan 0.000 0.430 64 Q N 4.361 124.091 119.800 -0.116 0.000 2.333 64 Q HA 0.607 4.948 4.340 0.000 0.000 0.267 64 Q C -0.550 175.393 176.000 -0.095 0.000 1.012 64 Q CA -0.765 54.977 55.803 -0.101 0.000 0.824 64 Q CB 2.710 31.445 28.738 -0.006 0.000 1.290 64 Q HN 0.778 nan 8.270 nan 0.000 0.449 65 T N -2.189 112.285 114.554 -0.133 0.000 2.831 65 T HA 0.385 4.735 4.350 0.000 0.000 0.287 65 T C 0.697 175.250 174.700 -0.244 0.000 1.070 65 T CA -0.868 61.102 62.100 -0.216 0.000 1.010 65 T CB 1.471 70.198 68.868 -0.234 0.000 1.264 65 T HN 0.621 nan 8.240 nan 0.000 0.532 66 R N -0.346 119.932 120.500 -0.370 0.000 2.153 66 R HA -0.183 4.157 4.340 0.000 0.000 0.252 66 R C 1.519 177.735 176.300 -0.141 0.000 1.158 66 R CA 2.013 57.930 56.100 -0.305 0.000 0.975 66 R CB -0.479 29.589 30.300 -0.385 0.000 0.871 66 R HN 0.670 nan 8.270 nan 0.000 0.450 67 H N -1.444 117.590 119.070 -0.060 0.000 2.526 67 H HA 0.344 4.900 4.556 0.000 0.000 0.274 67 H C 0.976 176.277 175.328 -0.045 0.000 0.999 67 H CA 0.725 56.746 56.048 -0.044 0.000 1.157 67 H CB 0.284 30.024 29.762 -0.036 0.000 1.407 67 H HN 0.448 nan 8.280 nan 0.000 0.568 68 G N 0.179 108.988 108.800 0.016 0.000 2.373 68 G HA2 -0.098 3.862 3.960 0.000 0.000 0.634 68 G HA3 -0.098 3.862 3.960 0.000 0.000 0.634 68 G C -0.627 174.231 174.900 -0.071 0.000 1.267 68 G CA -0.519 44.573 45.100 -0.014 0.000 1.008 68 G HN 0.416 nan 8.290 nan 0.000 0.497 69 V N -1.466 118.384 119.914 -0.107 0.000 2.567 69 V HA 0.885 5.005 4.120 0.000 0.000 0.289 69 V C 0.442 176.421 176.094 -0.192 0.000 1.049 69 V CA -0.431 61.726 62.300 -0.238 0.000 0.969 69 V CB 1.380 32.979 31.823 -0.374 0.000 0.995 69 V HN 1.480 nan 8.190 nan 0.000 0.471 70 I N 2.155 122.586 120.570 -0.231 0.000 2.894 70 I HA 0.603 4.773 4.170 0.000 0.000 0.302 70 I C -0.678 175.341 176.117 -0.163 0.000 1.188 70 I CA -0.465 60.748 61.300 -0.145 0.000 1.014 70 I CB 2.506 40.462 38.000 -0.073 0.000 1.242 70 I HN 0.884 nan 8.210 nan 0.000 0.430 71 E N 4.187 124.338 120.200 -0.082 0.000 2.187 71 E HA 0.416 4.766 4.350 0.000 0.000 0.268 71 E C -1.060 175.535 176.600 -0.008 0.000 0.896 71 E CA -0.767 55.614 56.400 -0.031 0.000 0.766 71 E CB 1.730 31.447 29.700 0.028 0.000 1.142 71 E HN 0.564 nan 8.360 nan 0.000 0.408 72 S N 2.523 118.224 115.700 0.001 0.000 2.585 72 S HA 0.414 4.884 4.470 0.000 0.000 0.277 72 S C -0.151 174.456 174.600 0.012 0.000 1.241 72 S CA -0.846 57.357 58.200 0.003 0.000 1.041 72 S CB 1.372 64.572 63.200 -0.000 0.000 0.987 72 S HN 0.460 nan 8.310 nan 0.000 0.512 73 E N 0.496 120.701 120.200 0.007 0.000 2.288 73 E HA 0.568 4.918 4.350 0.000 0.000 0.268 73 E C 0.403 177.005 176.600 0.003 0.000 0.885 73 E CA -1.039 55.367 56.400 0.009 0.000 0.767 73 E CB 1.863 31.569 29.700 0.011 0.000 1.220 73 E HN 0.809 nan 8.360 nan 0.000 0.427 74 G N 0.000 108.802 108.800 0.003 0.000 5.446 74 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 74 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 74 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925