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 3a7p_1_A DATA FIRST_RESID 55 DATA SEQUENCE GNIVSHDDAL LNTLAILQKE LKSKEQEIRR LKEVIALKNK NTERLNAALI DATA SEQUENCE SGTIENNVLQ QKLSDLKKEH SQLVARWLKK TEKETEAM 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 55 G HA2 0.000 nan 3.960 nan 0.000 0.244 55 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 55 G C 0.000 174.914 174.900 0.024 0.000 0.946 55 G CA 0.000 45.110 45.100 0.017 0.000 0.502 56 N N 1.364 120.076 118.700 0.021 0.000 2.092 56 N HA 0.128 4.868 4.740 -0.000 0.000 0.189 56 N C 2.122 177.659 175.510 0.045 0.000 1.040 56 N CA 1.629 54.692 53.050 0.020 0.000 0.845 56 N CB -0.381 38.109 38.487 0.004 0.000 1.017 56 N HN 0.172 nan 8.380 nan 0.000 0.426 57 I N 0.936 121.534 120.570 0.047 0.000 2.353 57 I HA -0.074 4.096 4.170 -0.000 0.000 0.248 57 I C 2.365 178.538 176.117 0.094 0.000 1.119 57 I CA 0.894 62.243 61.300 0.083 0.000 1.417 57 I CB -0.813 37.221 38.000 0.056 0.000 1.078 57 I HN 0.188 nan 8.210 nan 0.000 0.421 58 V N 0.014 119.961 119.914 0.055 0.000 2.515 58 V HA -0.224 3.896 4.120 -0.000 0.000 0.250 58 V C 2.693 178.812 176.094 0.041 0.000 1.058 58 V CA 1.857 64.179 62.300 0.038 0.000 1.064 58 V CB -0.611 31.226 31.823 0.023 0.000 0.675 58 V HN 0.388 nan 8.190 nan 0.000 0.461 59 S N -0.970 114.764 115.700 0.056 0.000 2.368 59 S HA -0.248 4.222 4.470 -0.000 0.000 0.224 59 S C 2.073 176.725 174.600 0.086 0.000 1.029 59 S CA 1.857 60.090 58.200 0.056 0.000 0.988 59 S CB -0.325 62.907 63.200 0.052 0.000 0.838 59 S HN 0.809 nan 8.310 nan 0.000 0.462 60 H N 1.344 120.414 119.070 -0.000 0.000 2.270 60 H HA -0.039 4.517 4.556 -0.000 0.000 0.299 60 H C 1.676 177.004 175.328 -0.000 0.000 1.077 60 H CA 2.373 58.420 56.048 -0.000 0.000 1.294 60 H CB -0.805 28.957 29.762 -0.000 0.000 1.371 60 H HN 0.343 nan 8.280 nan 0.000 0.491 61 D N 0.118 120.473 120.400 -0.075 0.000 2.133 61 D HA -0.136 4.504 4.640 -0.000 0.000 0.195 61 D C 1.734 177.970 176.300 -0.107 0.000 0.997 61 D CA 1.514 55.432 54.000 -0.137 0.000 0.840 61 D CB -0.416 40.360 40.800 -0.040 0.000 0.947 61 D HN 0.468 nan 8.370 nan 0.000 0.452 62 D N -0.266 120.103 120.400 -0.052 0.000 2.178 62 D HA -0.084 4.556 4.640 -0.000 0.000 0.201 62 D C 1.917 178.188 176.300 -0.049 0.000 0.980 62 D CA 1.144 55.122 54.000 -0.037 0.000 0.842 62 D CB -0.261 40.531 40.800 -0.012 0.000 0.948 62 D HN 0.201 nan 8.370 nan 0.000 0.472 63 A N 0.267 123.048 122.820 -0.065 0.000 1.872 63 A HA -0.061 4.259 4.320 -0.000 0.000 0.214 63 A C 2.327 179.854 177.584 -0.094 0.000 1.187 63 A CA 0.651 52.653 52.037 -0.059 0.000 0.614 63 A CB -0.673 18.309 19.000 -0.031 0.000 0.826 63 A HN 0.183 nan 8.150 nan 0.000 0.442 64 L N -0.386 120.732 121.223 -0.176 0.000 1.989 64 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 64 L C 2.568 179.383 176.870 -0.091 0.000 1.071 64 L CA 1.319 56.062 54.840 -0.161 0.000 0.749 64 L CB -0.650 41.269 42.059 -0.234 0.000 0.890 64 L HN 0.368 nan 8.230 nan 0.000 0.431 65 L N -0.318 120.857 121.223 -0.080 0.000 2.127 65 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 65 L C 2.324 179.172 176.870 -0.037 0.000 1.089 65 L CA 0.967 55.777 54.840 -0.050 0.000 0.757 65 L CB -0.657 41.378 42.059 -0.041 0.000 0.899 65 L HN 0.409 nan 8.230 nan 0.000 0.434 66 N N -0.630 118.048 118.700 -0.037 0.000 2.135 66 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 66 N C 1.861 177.357 175.510 -0.023 0.000 1.027 66 N CA 1.589 54.623 53.050 -0.025 0.000 0.849 66 N CB -0.476 37.998 38.487 -0.021 0.000 1.002 66 N HN 0.168 nan 8.380 nan 0.000 0.425 67 T N 2.463 117.000 114.554 -0.029 0.000 2.635 67 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 67 T C 2.010 176.697 174.700 -0.021 0.000 1.040 67 T CA 0.727 62.813 62.100 -0.024 0.000 1.156 67 T CB -0.434 68.417 68.868 -0.028 0.000 0.863 67 T HN 0.165 nan 8.240 nan 0.000 0.430 68 L N 0.511 121.718 121.223 -0.027 0.000 2.012 68 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 68 L C 2.803 179.663 176.870 -0.016 0.000 1.073 68 L CA 1.738 56.565 54.840 -0.021 0.000 0.748 68 L CB -0.646 41.398 42.059 -0.025 0.000 0.891 68 L HN 0.312 nan 8.230 nan 0.000 0.431 69 A N 0.164 122.974 122.820 -0.017 0.000 1.917 69 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 69 A C 2.096 179.674 177.584 -0.010 0.000 1.182 69 A CA 2.078 54.107 52.037 -0.013 0.000 0.633 69 A CB -0.798 18.194 19.000 -0.013 0.000 0.819 69 A HN 0.527 nan 8.150 nan 0.000 0.448 70 I N -0.551 120.012 120.570 -0.011 0.000 2.142 70 I HA -0.261 3.909 4.170 -0.000 0.000 0.240 70 I C 2.479 178.592 176.117 -0.007 0.000 1.078 70 I CA 1.171 62.466 61.300 -0.008 0.000 1.343 70 I CB -0.416 37.579 38.000 -0.008 0.000 1.046 70 I HN 0.310 nan 8.210 nan 0.000 0.405 71 L N 0.300 121.518 121.223 -0.008 0.000 2.013 71 L HA -0.311 4.029 4.340 -0.000 0.000 0.212 71 L C 2.766 179.633 176.870 -0.006 0.000 1.073 71 L CA 1.761 56.596 54.840 -0.007 0.000 0.753 71 L CB -0.661 41.393 42.059 -0.008 0.000 0.890 71 L HN 0.411 nan 8.230 nan 0.000 0.432 72 Q N 0.010 119.806 119.800 -0.007 0.000 2.077 72 Q HA -0.261 4.079 4.340 -0.000 0.000 0.206 72 Q C 2.277 178.274 176.000 -0.005 0.000 0.989 72 Q CA 1.662 57.461 55.803 -0.006 0.000 0.853 72 Q CB 0.082 28.816 28.738 -0.007 0.000 0.907 72 Q HN 0.262 nan 8.270 nan 0.000 0.418 73 K N 0.579 120.976 120.400 -0.005 0.000 2.009 73 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 73 K C 1.961 178.559 176.600 -0.004 0.000 1.049 73 K CA 1.872 58.156 56.287 -0.004 0.000 0.929 73 K CB -0.244 32.254 32.500 -0.004 0.000 0.714 73 K HN 0.451 nan 8.250 nan 0.000 0.440 74 E N 0.720 120.918 120.200 -0.004 0.000 2.077 74 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 74 E C 2.283 178.881 176.600 -0.003 0.000 0.989 74 E CA 0.798 57.196 56.400 -0.003 0.000 0.800 74 E CB -0.145 29.553 29.700 -0.003 0.000 0.746 74 E HN 0.191 nan 8.360 nan 0.000 0.452 75 L N 1.051 122.272 121.223 -0.003 0.000 1.970 75 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 75 L C 2.513 179.381 176.870 -0.002 0.000 1.071 75 L CA 1.460 56.299 54.840 -0.003 0.000 0.751 75 L CB -0.373 41.685 42.059 -0.003 0.000 0.889 75 L HN 0.061 nan 8.230 nan 0.000 0.432 76 K N -0.775 119.623 120.400 -0.003 0.000 2.211 76 K HA -0.188 4.132 4.320 -0.000 0.000 0.204 76 K C 2.361 178.959 176.600 -0.002 0.000 1.047 76 K CA 1.466 57.752 56.287 -0.002 0.000 0.935 76 K CB -0.136 32.363 32.500 -0.003 0.000 0.728 76 K HN 0.171 nan 8.250 nan 0.000 0.452 77 S N 0.885 116.584 115.700 -0.002 0.000 2.355 77 S HA -0.130 4.340 4.470 -0.000 0.000 0.222 77 S C 1.767 176.366 174.600 -0.002 0.000 1.031 77 S CA 1.428 59.627 58.200 -0.002 0.000 0.993 77 S CB 0.056 63.255 63.200 -0.002 0.000 0.859 77 S HN 0.102 nan 8.310 nan 0.000 0.453 78 K N 1.552 121.951 120.400 -0.002 0.000 2.026 78 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 78 K C 2.173 178.772 176.600 -0.001 0.000 1.048 78 K CA 1.832 58.118 56.287 -0.001 0.000 0.929 78 K CB -0.300 32.200 32.500 -0.001 0.000 0.713 78 K HN 0.694 nan 8.250 nan 0.000 0.439 79 E N 0.494 120.693 120.200 -0.001 0.000 2.153 79 E HA -0.272 4.077 4.350 -0.000 0.000 0.194 79 E C 1.936 178.536 176.600 -0.001 0.000 0.988 79 E CA 1.110 57.509 56.400 -0.001 0.000 0.811 79 E CB -0.301 29.398 29.700 -0.001 0.000 0.746 79 E HN 0.386 nan 8.360 nan 0.000 0.466 80 Q N 0.888 120.687 119.800 -0.001 0.000 2.050 80 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 80 Q C 2.233 178.232 176.000 -0.001 0.000 0.980 80 Q CA 1.831 57.633 55.803 -0.001 0.000 0.840 80 Q CB -0.124 28.613 28.738 -0.001 0.000 0.898 80 Q HN 0.423 nan 8.270 nan 0.000 0.424 81 E N 0.886 121.086 120.200 -0.001 0.000 2.110 81 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 81 E C 1.791 178.391 176.600 -0.001 0.000 0.988 81 E CA 0.902 57.301 56.400 -0.001 0.000 0.804 81 E CB -0.072 29.627 29.700 -0.001 0.000 0.745 81 E HN 0.346 nan 8.360 nan 0.000 0.458 82 I N 0.327 120.896 120.570 -0.001 0.000 2.493 82 I HA -0.203 3.967 4.170 -0.000 0.000 0.254 82 I C 2.626 178.742 176.117 -0.001 0.000 1.160 82 I CA 0.805 62.105 61.300 -0.001 0.000 1.445 82 I CB -0.227 37.773 38.000 -0.001 0.000 1.086 82 I HN 0.096 nan 8.210 nan 0.000 0.433 83 R N 0.315 120.815 120.500 -0.001 0.000 2.073 83 R HA -0.060 4.280 4.340 -0.000 0.000 0.229 83 R C 2.463 178.762 176.300 -0.001 0.000 1.120 83 R CA 0.911 57.010 56.100 -0.001 0.000 0.967 83 R CB -0.178 30.122 30.300 -0.001 0.000 0.862 83 R HN 0.286 nan 8.270 nan 0.000 0.436 84 R N 0.320 120.819 120.500 -0.001 0.000 2.080 84 R HA -0.139 4.201 4.340 -0.000 0.000 0.236 84 R C 2.163 178.463 176.300 -0.001 0.000 1.137 84 R CA 1.290 57.389 56.100 -0.001 0.000 0.943 84 R CB -0.325 29.974 30.300 -0.001 0.000 0.846 84 R HN 0.058 nan 8.270 nan 0.000 0.431 85 L N 1.463 122.686 121.223 -0.001 0.000 2.042 85 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 85 L C 2.044 178.913 176.870 -0.001 0.000 1.076 85 L CA 1.791 56.631 54.840 -0.001 0.000 0.749 85 L CB -0.581 41.477 42.059 -0.001 0.000 0.893 85 L HN 0.106 nan 8.230 nan 0.000 0.432 86 K N -0.928 119.471 120.400 -0.001 0.000 2.032 86 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 86 K C 2.029 178.628 176.600 -0.001 0.000 1.048 86 K CA 1.412 57.699 56.287 -0.001 0.000 0.927 86 K CB -0.117 32.382 32.500 -0.001 0.000 0.712 86 K HN 0.123 nan 8.250 nan 0.000 0.441 87 E N 1.053 121.253 120.200 -0.001 0.000 2.085 87 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 87 E C 1.808 178.407 176.600 -0.001 0.000 0.994 87 E CA 1.104 57.504 56.400 -0.001 0.000 0.801 87 E CB -0.224 29.476 29.700 -0.001 0.000 0.743 87 E HN 0.023 nan 8.360 nan 0.000 0.453 88 V N 0.799 120.713 119.914 -0.001 0.000 2.255 88 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 88 V C 2.471 178.565 176.094 -0.001 0.000 1.051 88 V CA 2.075 64.375 62.300 -0.001 0.000 1.018 88 V CB -0.527 31.296 31.823 -0.001 0.000 0.641 88 V HN 0.320 nan 8.190 nan 0.000 0.445 89 I N 0.336 120.905 120.570 -0.001 0.000 2.151 89 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 89 I C 2.685 178.802 176.117 -0.001 0.000 1.080 89 I CA 1.713 63.013 61.300 -0.001 0.000 1.339 89 I CB -0.662 37.337 38.000 -0.000 0.000 1.039 89 I HN 0.338 nan 8.210 nan 0.000 0.409 90 A N 1.014 123.834 122.820 -0.001 0.000 1.883 90 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 90 A C 2.291 179.875 177.584 -0.001 0.000 1.186 90 A CA 1.644 53.680 52.037 -0.001 0.000 0.624 90 A CB -0.899 18.101 19.000 -0.001 0.000 0.822 90 A HN 0.411 nan 8.150 nan 0.000 0.444 91 L N -0.800 120.422 121.223 -0.001 0.000 2.027 91 L HA -0.192 4.148 4.340 -0.000 0.000 0.206 91 L C 2.587 179.457 176.870 -0.001 0.000 1.074 91 L CA 1.421 56.260 54.840 -0.001 0.000 0.745 91 L CB -0.646 41.413 42.059 -0.001 0.000 0.898 91 L HN 0.276 nan 8.230 nan 0.000 0.433 92 K N 0.324 120.724 120.400 -0.001 0.000 2.034 92 K HA -0.210 4.110 4.320 -0.000 0.000 0.214 92 K C 1.883 178.483 176.600 -0.001 0.000 1.051 92 K CA 1.556 57.843 56.287 -0.001 0.000 0.931 92 K CB -0.762 31.738 32.500 -0.001 0.000 0.715 92 K HN 0.323 nan 8.250 nan 0.000 0.446 93 N N 1.188 119.888 118.700 -0.001 0.000 2.043 93 N HA -0.178 4.562 4.740 -0.000 0.000 0.193 93 N C 1.698 177.208 175.510 -0.001 0.000 1.037 93 N CA 1.064 54.113 53.050 -0.001 0.000 0.851 93 N CB -0.332 38.155 38.487 -0.001 0.000 1.027 93 N HN 0.255 nan 8.380 nan 0.000 0.422 94 K N 1.149 121.549 120.400 -0.001 0.000 2.160 94 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 94 K C 1.525 178.124 176.600 -0.001 0.000 1.047 94 K CA 1.118 57.404 56.287 -0.001 0.000 0.930 94 K CB -0.214 32.286 32.500 -0.001 0.000 0.720 94 K HN 0.262 nan 8.250 nan 0.000 0.450 95 N N -0.276 118.423 118.700 -0.001 0.000 2.300 95 N HA -0.082 4.658 4.740 -0.000 0.000 0.179 95 N C 1.126 176.635 175.510 -0.001 0.000 1.016 95 N CA 1.223 54.273 53.050 -0.001 0.000 0.876 95 N CB 0.105 38.591 38.487 -0.001 0.000 0.979 95 N HN 0.131 nan 8.380 nan 0.000 0.432 96 T N 1.024 115.577 114.554 -0.001 0.000 2.788 96 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 96 T C 1.483 176.183 174.700 -0.001 0.000 1.044 96 T CA 1.110 63.209 62.100 -0.001 0.000 1.139 96 T CB -0.130 68.738 68.868 -0.001 0.000 0.867 96 T HN 0.369 nan 8.240 nan 0.000 0.454 97 E N 0.723 120.922 120.200 -0.001 0.000 2.072 97 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 97 E C 2.555 179.155 176.600 -0.001 0.000 0.985 97 E CA 0.802 57.202 56.400 -0.001 0.000 0.801 97 E CB -0.055 29.644 29.700 -0.001 0.000 0.750 97 E HN 0.359 nan 8.360 nan 0.000 0.452 98 R N 0.261 120.761 120.500 -0.001 0.000 2.120 98 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 98 R C 2.344 178.644 176.300 -0.001 0.000 1.123 98 R CA 0.780 56.880 56.100 -0.001 0.000 0.975 98 R CB -0.150 30.149 30.300 -0.001 0.000 0.866 98 R HN 0.183 nan 8.270 nan 0.000 0.446 99 L N 0.459 121.681 121.223 -0.001 0.000 2.023 99 L HA -0.161 4.179 4.340 -0.000 0.000 0.205 99 L C 1.972 178.841 176.870 -0.001 0.000 1.073 99 L CA 1.006 55.845 54.840 -0.001 0.000 0.745 99 L CB -0.549 41.509 42.059 -0.001 0.000 0.900 99 L HN 0.194 nan 8.230 nan 0.000 0.435 100 N N 0.423 119.123 118.700 -0.001 0.000 2.091 100 N HA -0.242 4.498 4.740 -0.000 0.000 0.193 100 N C 1.723 177.232 175.510 -0.001 0.000 1.021 100 N CA 1.758 54.807 53.050 -0.001 0.000 0.862 100 N CB -0.329 38.158 38.487 -0.001 0.000 1.018 100 N HN 0.384 nan 8.380 nan 0.000 0.429 101 A N 1.261 124.080 122.820 -0.001 0.000 1.824 101 A HA -0.012 4.308 4.320 -0.000 0.000 0.215 101 A C 2.459 180.042 177.584 -0.001 0.000 1.209 101 A CA 2.481 54.517 52.037 -0.001 0.000 0.614 101 A CB -1.315 17.685 19.000 -0.001 0.000 0.852 101 A HN 0.325 nan 8.150 nan 0.000 0.447 102 A N -0.809 122.010 122.820 -0.001 0.000 1.903 102 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 102 A C 2.205 179.789 177.584 -0.001 0.000 1.191 102 A CA 2.147 54.183 52.037 -0.001 0.000 0.638 102 A CB -0.826 18.173 19.000 -0.001 0.000 0.823 102 A HN 0.816 nan 8.150 nan 0.000 0.451 103 L N -0.289 120.934 121.223 -0.001 0.000 2.046 103 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 103 L C 2.300 179.169 176.870 -0.001 0.000 1.077 103 L CA 1.810 56.649 54.840 -0.001 0.000 0.747 103 L CB -0.378 41.681 42.059 -0.001 0.000 0.896 103 L HN 0.473 nan 8.230 nan 0.000 0.432 104 I N -1.330 119.240 120.570 -0.001 0.000 2.113 104 I HA -0.335 3.835 4.170 -0.000 0.000 0.238 104 I C 2.715 178.831 176.117 -0.001 0.000 1.070 104 I CA 1.582 62.881 61.300 -0.001 0.000 1.332 104 I CB -0.652 37.348 38.000 -0.001 0.000 1.044 104 I HN 0.411 nan 8.210 nan 0.000 0.402 105 S N 1.015 116.714 115.700 -0.001 0.000 2.372 105 S HA -0.222 4.248 4.470 -0.000 0.000 0.227 105 S C 2.146 176.745 174.600 -0.001 0.000 1.044 105 S CA 2.022 60.221 58.200 -0.001 0.000 1.050 105 S CB -0.955 62.244 63.200 -0.001 0.000 0.901 105 S HN 0.562 nan 8.310 nan 0.000 0.447 106 G N -0.248 108.551 108.800 -0.002 0.000 2.422 106 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.218 106 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.218 106 G C 1.515 176.414 174.900 -0.002 0.000 1.140 106 G CA 1.341 46.440 45.100 -0.002 0.000 0.775 106 G HN 0.583 nan 8.290 nan 0.000 0.545 107 T N 1.260 115.813 114.554 -0.001 0.000 2.821 107 T HA -0.024 4.326 4.350 -0.000 0.000 0.267 107 T C 2.385 177.084 174.700 -0.001 0.000 1.046 107 T CA 0.842 62.941 62.100 -0.001 0.000 1.139 107 T CB -0.112 68.756 68.868 -0.001 0.000 0.871 107 T HN 0.251 nan 8.240 nan 0.000 0.454 108 I N 0.943 121.512 120.570 -0.001 0.000 2.179 108 I HA -0.148 4.022 4.170 -0.000 0.000 0.242 108 I C 2.704 178.820 176.117 -0.001 0.000 1.088 108 I CA 1.256 62.555 61.300 -0.001 0.000 1.357 108 I CB -0.304 37.695 38.000 -0.001 0.000 1.051 108 I HN 0.160 nan 8.210 nan 0.000 0.409 109 E N 1.422 121.621 120.200 -0.002 0.000 2.118 109 E HA -0.283 4.067 4.350 -0.000 0.000 0.195 109 E C 1.892 178.491 176.600 -0.002 0.000 0.992 109 E CA 1.595 57.994 56.400 -0.002 0.000 0.804 109 E CB -0.398 29.301 29.700 -0.002 0.000 0.741 109 E HN 0.382 nan 8.360 nan 0.000 0.458 110 N N 0.551 119.250 118.700 -0.002 0.000 2.084 110 N HA -0.221 4.519 4.740 -0.000 0.000 0.190 110 N C 1.741 177.250 175.510 -0.002 0.000 1.030 110 N CA 1.586 54.634 53.050 -0.002 0.000 0.849 110 N CB -0.486 38.000 38.487 -0.002 0.000 1.012 110 N HN 0.325 nan 8.380 nan 0.000 0.423 111 N N 0.221 118.920 118.700 -0.001 0.000 2.166 111 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 111 N C 1.787 177.297 175.510 -0.000 0.000 1.019 111 N CA 1.000 54.050 53.050 -0.000 0.000 0.856 111 N CB 0.192 38.679 38.487 -0.000 0.000 0.993 111 N HN 0.052 nan 8.380 nan 0.000 0.426 112 V N 1.897 121.810 119.914 -0.001 0.000 2.343 112 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 112 V C 2.383 178.477 176.094 -0.001 0.000 1.051 112 V CA 1.268 63.568 62.300 -0.001 0.000 1.036 112 V CB -0.407 31.415 31.823 -0.001 0.000 0.654 112 V HN 0.318 nan 8.190 nan 0.000 0.451 113 L N -0.776 120.445 121.223 -0.002 0.000 2.109 113 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 113 L C 2.720 179.588 176.870 -0.003 0.000 1.086 113 L CA 1.368 56.206 54.840 -0.004 0.000 0.760 113 L CB -0.667 41.389 42.059 -0.005 0.000 0.910 113 L HN 0.354 nan 8.230 nan 0.000 0.437 114 Q N -0.175 119.624 119.800 -0.002 0.000 2.061 114 Q HA -0.302 4.038 4.340 -0.000 0.000 0.204 114 Q C 2.205 178.206 176.000 0.001 0.000 0.984 114 Q CA 1.841 57.644 55.803 -0.001 0.000 0.846 114 Q CB -0.160 28.578 28.738 -0.000 0.000 0.902 114 Q HN 0.551 nan 8.270 nan 0.000 0.421 115 Q N 0.883 120.684 119.800 0.001 0.000 2.046 115 Q HA -0.166 4.174 4.340 -0.000 0.000 0.200 115 Q C 1.928 177.929 176.000 0.003 0.000 0.975 115 Q CA 1.239 57.043 55.803 0.003 0.000 0.836 115 Q CB 0.161 28.900 28.738 0.002 0.000 0.896 115 Q HN 0.215 nan 8.270 nan 0.000 0.428 116 K N 0.189 120.589 120.400 0.001 0.000 2.020 116 K HA -0.213 4.107 4.320 -0.000 0.000 0.212 116 K C 2.157 178.757 176.600 -0.000 0.000 1.050 116 K CA 1.454 57.741 56.287 0.000 0.000 0.929 116 K CB -0.366 32.132 32.500 -0.003 0.000 0.714 116 K HN 0.188 nan 8.250 nan 0.000 0.443 117 L N 1.045 122.266 121.223 -0.002 0.000 2.127 117 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 117 L C 2.443 179.315 176.870 0.003 0.000 1.089 117 L CA 1.635 56.473 54.840 -0.004 0.000 0.757 117 L CB -0.500 41.556 42.059 -0.006 0.000 0.899 117 L HN 0.091 nan 8.230 nan 0.000 0.434 118 S N -0.937 114.767 115.700 0.006 0.000 2.345 118 S HA -0.172 4.298 4.470 -0.000 0.000 0.219 118 S C 1.692 176.301 174.600 0.015 0.000 1.031 118 S CA 1.345 59.551 58.200 0.010 0.000 0.984 118 S CB -0.382 62.823 63.200 0.008 0.000 0.874 118 S HN 0.567 nan 8.310 nan 0.000 0.451 119 D N 1.448 121.856 120.400 0.012 0.000 2.123 119 D HA -0.084 4.556 4.640 -0.000 0.000 0.196 119 D C 1.916 178.229 176.300 0.022 0.000 0.992 119 D CA 0.821 54.830 54.000 0.015 0.000 0.833 119 D CB -0.501 40.306 40.800 0.011 0.000 0.954 119 D HN 0.347 nan 8.370 nan 0.000 0.455 120 L N 0.490 121.724 121.223 0.019 0.000 2.027 120 L HA -0.173 4.167 4.340 -0.000 0.000 0.206 120 L C 2.073 178.974 176.870 0.052 0.000 1.074 120 L CA 1.372 56.227 54.840 0.026 0.000 0.745 120 L CB -0.047 42.015 42.059 0.005 0.000 0.898 120 L HN -0.028 nan 8.230 nan 0.000 0.433 121 K N -0.060 120.367 120.400 0.044 0.000 2.063 121 K HA -0.285 4.035 4.320 -0.000 0.000 0.208 121 K C 2.131 178.781 176.600 0.084 0.000 1.048 121 K CA 1.911 58.240 56.287 0.071 0.000 0.928 121 K CB -0.146 32.380 32.500 0.044 0.000 0.713 121 K HN 0.255 nan 8.250 nan 0.000 0.442 122 K N 1.479 121.910 120.400 0.053 0.000 2.026 122 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 122 K C 2.121 178.747 176.600 0.043 0.000 1.048 122 K CA 1.704 58.016 56.287 0.040 0.000 0.929 122 K CB 0.001 32.517 32.500 0.027 0.000 0.713 122 K HN 0.136 nan 8.250 nan 0.000 0.439 123 E N -0.393 119.838 120.200 0.051 0.000 2.058 123 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 123 E C 1.965 178.605 176.600 0.065 0.000 0.997 123 E CA 1.546 57.975 56.400 0.050 0.000 0.801 123 E CB -0.169 29.561 29.700 0.051 0.000 0.746 123 E HN 0.453 nan 8.360 nan 0.000 0.450 124 H N -0.128 118.943 119.070 0.002 0.000 2.489 124 H HA -0.000 4.556 4.556 0.000 0.000 0.293 124 H C 2.011 177.343 175.328 0.007 0.000 1.066 124 H CA 1.763 57.810 56.048 -0.002 0.000 1.305 124 H CB 0.017 29.774 29.762 -0.009 0.000 1.386 124 H HN 0.021 nan 8.280 nan 0.000 0.551 125 S N -0.169 115.508 115.700 -0.038 0.000 2.335 125 S HA -0.133 4.337 4.470 -0.000 0.000 0.217 125 S C 1.933 176.490 174.600 -0.071 0.000 1.032 125 S CA 1.027 59.184 58.200 -0.070 0.000 0.985 125 S CB -0.110 63.089 63.200 -0.001 0.000 0.896 125 S HN 0.577 nan 8.310 nan 0.000 0.445 126 Q N 0.281 120.064 119.800 -0.028 0.000 2.268 126 Q HA -0.196 4.144 4.340 -0.000 0.000 0.210 126 Q C 2.096 178.084 176.000 -0.019 0.000 0.988 126 Q CA 1.172 56.967 55.803 -0.013 0.000 0.883 126 Q CB -0.359 28.380 28.738 0.002 0.000 0.911 126 Q HN 0.346 nan 8.270 nan 0.000 0.430 127 L N -0.249 120.939 121.223 -0.058 0.000 2.068 127 L HA -0.102 4.238 4.340 -0.000 0.000 0.204 127 L C 2.102 178.948 176.870 -0.040 0.000 1.076 127 L CA 1.203 56.013 54.840 -0.050 0.000 0.753 127 L CB -0.299 41.709 42.059 -0.086 0.000 0.910 127 L HN -0.055 nan 8.230 nan 0.000 0.439 128 V N 0.184 120.002 119.914 -0.159 0.000 2.490 128 V HA -0.271 3.849 4.120 -0.000 0.000 0.250 128 V C 2.714 178.847 176.094 0.065 0.000 1.061 128 V CA 1.462 63.718 62.300 -0.072 0.000 1.064 128 V CB -1.488 30.237 31.823 -0.164 0.000 0.670 128 V HN 0.579 nan 8.190 nan 0.000 0.461 129 A N 0.608 123.441 122.820 0.021 0.000 1.832 129 A HA -0.241 4.079 4.320 -0.000 0.000 0.214 129 A C 2.396 180.012 177.584 0.055 0.000 1.200 129 A CA 1.981 54.037 52.037 0.032 0.000 0.610 129 A CB -0.659 18.347 19.000 0.010 0.000 0.842 129 A HN 0.470 nan 8.150 nan 0.000 0.444 130 R N -1.209 119.326 120.500 0.058 0.000 2.119 130 R HA -0.233 4.107 4.340 -0.000 0.000 0.246 130 R C 2.180 178.550 176.300 0.117 0.000 1.146 130 R CA 2.078 58.218 56.100 0.067 0.000 0.962 130 R CB -0.504 29.836 30.300 0.068 0.000 0.863 130 R HN 0.833 nan 8.270 nan 0.000 0.442 131 W N 0.737 122.014 121.300 -0.040 0.000 2.338 131 W HA -0.243 4.417 4.660 0.000 0.000 0.304 131 W C 1.247 177.751 176.519 -0.025 0.000 1.212 131 W CA 0.756 58.082 57.345 -0.032 0.000 1.264 131 W CB -0.138 29.298 29.460 -0.039 0.000 1.142 131 W HN 0.197 nan 8.180 nan 0.000 0.512 132 L N 2.361 123.582 121.223 -0.004 0.000 2.017 132 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 132 L C 3.084 179.857 176.870 -0.162 0.000 1.073 132 L CA 3.380 58.140 54.840 -0.133 0.000 0.745 132 L CB -1.861 40.193 42.059 -0.009 0.000 0.894 132 L HN 0.033 nan 8.230 nan 0.000 0.432 133 K N 0.087 120.435 120.400 -0.087 0.000 2.113 133 K HA -0.245 4.075 4.320 -0.000 0.000 0.208 133 K C 2.256 178.778 176.600 -0.129 0.000 1.047 133 K CA 2.059 58.297 56.287 -0.082 0.000 0.928 133 K CB -0.878 31.598 32.500 -0.041 0.000 0.716 133 K HN 0.471 nan 8.250 nan 0.000 0.446 134 K N -0.330 119.964 120.400 -0.177 0.000 2.062 134 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 134 K C 2.240 178.625 176.600 -0.358 0.000 1.051 134 K CA 1.680 57.828 56.287 -0.231 0.000 0.941 134 K CB -0.211 32.159 32.500 -0.217 0.000 0.719 134 K HN 0.363 nan 8.250 nan 0.000 0.440 135 T N 0.838 115.065 114.554 -0.545 0.000 2.867 135 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 135 T C 2.098 176.630 174.700 -0.280 0.000 1.057 135 T CA 1.739 63.518 62.100 -0.535 0.000 1.136 135 T CB -0.172 68.281 68.868 -0.691 0.000 0.874 135 T HN 0.594 nan 8.240 nan 0.000 0.466 136 E N 1.924 121.996 120.200 -0.212 0.000 2.072 136 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 136 E C 1.883 178.417 176.600 -0.110 0.000 0.985 136 E CA 1.732 58.054 56.400 -0.131 0.000 0.801 136 E CB -0.548 29.093 29.700 -0.098 0.000 0.750 136 E HN 0.637 nan 8.360 nan 0.000 0.452 137 K N 0.254 120.586 120.400 -0.115 0.000 2.097 137 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 137 K C 2.211 178.758 176.600 -0.088 0.000 1.050 137 K CA 1.528 57.762 56.287 -0.088 0.000 0.938 137 K CB -0.016 32.437 32.500 -0.079 0.000 0.718 137 K HN 0.518 nan 8.250 nan 0.000 0.442 138 E N -0.458 119.671 120.200 -0.118 0.000 2.072 138 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 138 E C 1.979 178.530 176.600 -0.083 0.000 0.985 138 E CA 1.486 57.824 56.400 -0.103 0.000 0.801 138 E CB -0.140 29.478 29.700 -0.137 0.000 0.750 138 E HN 0.290 nan 8.360 nan 0.000 0.452 139 T N 0.031 114.529 114.554 -0.093 0.000 2.821 139 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 139 T C 2.058 176.727 174.700 -0.052 0.000 1.046 139 T CA 1.827 63.886 62.100 -0.068 0.000 1.139 139 T CB -0.114 68.711 68.868 -0.072 0.000 0.871 139 T HN 0.376 nan 8.240 nan 0.000 0.454 140 E N 0.867 121.035 120.200 -0.054 0.000 2.016 140 E HA 0.191 4.541 4.350 -0.000 0.000 0.190 140 E C 2.421 178.999 176.600 -0.036 0.000 0.985 140 E CA 1.447 57.823 56.400 -0.041 0.000 0.802 140 E CB -1.351 28.324 29.700 -0.042 0.000 0.762 140 E HN 0.666 nan 8.360 nan 0.000 0.448 141 A N 0.397 123.193 122.820 -0.039 0.000 1.948 141 A HA 0.251 4.571 4.320 -0.000 0.000 0.220 141 A C 2.245 179.812 177.584 -0.028 0.000 1.177 141 A CA 3.005 55.023 52.037 -0.032 0.000 0.636 141 A CB -1.143 17.836 19.000 -0.035 0.000 0.815 141 A HN 1.043 nan 8.150 nan 0.000 0.449 142 M N 0.000 119.581 119.600 -0.032 0.000 2.572 142 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 142 M CA 0.000 55.285 55.300 -0.026 0.000 0.988 142 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 142 M HN 0.000 nan 8.290 nan 0.000 0.411